# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2403424'
loop_
_audit_author_name
_audit_author_address
'Manu Goyal'
;IISER Mohali
India
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2012-04-14
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H58 N6 O4 P4 '
_chemical_formula_sum            'C26 H58 N6 O4 P4 '
_chemical_formula_weight         642.66
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   9.4422(16)
_cell_length_b                   18.041(3)
_cell_length_c                   12.769(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.539(2)
_cell_angle_gamma                90.00
_cell_volume                     1747.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5963
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.161
_cell_measurement_theta_min      2.685
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0642 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.7562.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             696.0
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7398
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.26
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2736
_reflns_number_total             3039
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0684P)²+7.9961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.1919
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.19133(13) 0.31319(6) 0.82640(9) 0.0200(3) Uani 1 1 d . . .
P2 P -0.05492(13) 0.40340(6) 0.66172(9) 0.0210(3) Uani 1 1 d . . .
O1 O 0.3086(3) 0.32048(16) 0.9846(2) 0.0222(6) Uani 1 1 d . . .
N1 N 0.1730(4) 0.40136(19) 0.7655(3) 0.0209(7) Uani 1 1 d . . .
O2 O -0.1214(4) 0.47662(16) 0.6950(3) 0.0240(7) Uani 1 1 d . . .
C1 C -0.1603(5) 0.2780(2) 0.7364(4) 0.0255(9) Uani 1 1 d . . .
N2 N -0.0243(4) 0.33237(19) 0.7645(3) 0.0216(7) Uani 1 1 d . . .
N3 N -0.3065(4) 0.58466(19) 0.7601(3) 0.0202(7) Uani 1 1 d . . .
C3 C 0.3418(5) 0.3558(2) 1.1806(4) 0.0215(9) Uani 1 1 d . . .
H3A H 0.2762 0.3106 1.1723 0.026 Uiso 1 1 calc R . .
H3B H 0.4692 0.3439 1.2364 0.026 Uiso 1 1 calc R . .
C4 C -0.1200(5) 0.5824(2) 0.8119(4) 0.0217(9) Uani 1 1 d . . .
H4A H -0.0492 0.6060 0.8990 0.026 Uiso 1 1 calc R . .
H4B H -0.1044 0.6122 0.7543 0.026 Uiso 1 1 calc R . .
C5 C -0.4205(6) 0.5918(3) 0.6167(4) 0.0271(10) Uani 1 1 d . . .
H5A H -0.5444 0.5882 0.5833 0.041 Uiso 1 1 calc R . .
H5B H -0.3930 0.5521 0.5791 0.041 Uiso 1 1 calc R . .
H5C H -0.3996 0.6400 0.5925 0.041 Uiso 1 1 calc R . .
C6 C -0.3080(6) 0.3200(3) 0.7270(5) 0.0332(11) Uani 1 1 d . . .
H6A H -0.2623 0.3420 0.8118 0.050 Uiso 1 1 calc R . .
H6B H -0.4039 0.2856 0.7017 0.050 Uiso 1 1 calc R . .
H6C H -0.3527 0.3593 0.6614 0.050 Uiso 1 1 calc R . .
C7 C 0.2542(6) 0.5174(2) 0.7183(4) 0.0295(10) Uani 1 1 d . . .
H7A H 0.1320 0.5259 0.6425 0.044 Uiso 1 1 calc R . .
H7B H 0.3344 0.5412 0.7037 0.044 Uiso 1 1 calc R . .
H7C H 0.2724 0.5387 0.7961 0.044 Uiso 1 1 calc R . .
C8 C -0.0753(6) 0.2230(3) 0.8501(4) 0.0318(10) Uani 1 1 d . . .
H8A H 0.0207 0.1966 0.8570 0.048 Uiso 1 1 calc R . .
H8B H -0.1640 0.1873 0.8348 0.048 Uiso 1 1 calc R . .
H8C H -0.0282 0.2499 0.9314 0.048 Uiso 1 1 calc R . .
C9 C 0.2613(6) 0.4004(3) 0.6166(4) 0.0307(10) Uani 1 1 d . . .
H9A H 0.2789 0.3466 0.6284 0.046 Uiso 1 1 calc R . .
H9B H 0.3454 0.4216 0.6037 0.046 Uiso 1 1 calc R . .
H9C H 0.1408 0.4108 0.5401 0.046 Uiso 1 1 calc R . .
C10 C 0.2907(5) 0.4348(2) 0.7376(4) 0.0235(9) Uani 1 1 d . . .
C11 C -0.0491(5) 0.5055(2) 0.8236(4) 0.0241(9) Uani 1 1 d . . .
H11A H 0.0811 0.5072 0.8763 0.029 Uiso 1 1 calc R . .
H11B H -0.0817 0.4726 0.8682 0.029 Uiso 1 1 calc R . .
C12 C 0.4812(5) 0.4207(3) 0.8558(4) 0.0264(9) Uani 1 1 d . . .
H12A H 0.4992 0.4408 0.9342 0.040 Uiso 1 1 calc R . .
H12B H 0.5620 0.4450 0.8423 0.040 Uiso 1 1 calc R . .
H12C H 0.5042 0.3673 0.8665 0.040 Uiso 1 1 calc R . .
C13 C -0.2358(6) 0.2360(3) 0.6083(4) 0.0323(11) Uani 1 1 d . . .
H13A H -0.2946 0.2711 0.5354 0.048 Uiso 1 1 calc R . .
H13B H -0.3209 0.1990 0.5950 0.048 Uiso 1 1 calc R . .
H13C H -0.1397 0.2113 0.6130 0.048 Uiso 1 1 calc R . .
C14 C 0.2844(5) 0.3806(2) 1.0471(4) 0.0227(9) Uani 1 1 d . . .
H14A H 0.1589 0.3955 0.9933 0.027 Uiso 1 1 calc R . .
H14B H 0.3553 0.4239 1.0561 0.027 Uiso 1 1 calc R . .


_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 P2 2.5797(14) . ?
P1 O1 1.631(3) . ?
P1 N1 1.733(4) . ?
P1 N2 1.724(3) . ?
P2 N1 1.730(3) . ?
P2 O2 1.624(3) . ?
P2 N2 1.731(4) . ?
O1 C14 1.443(5) . ?
N1 C10 1.482(5) . ?
O2 C11 1.449(5) . ?
C1 N2 1.480(5) . ?
C1 C6 1.528(6) . ?
C1 C8 1.533(6) . ?
C1 C13 1.539(6) . ?
N3 C3 1.462(5) 3_567 ?
N3 C4 1.468(5) . ?
N3 C5 1.477(5) . ?
C3 N3 1.462(5) 3_567 ?
C3 C14 1.517(5) . ?
C4 C11 1.509(6) . ?
C7 C10 1.518(6) . ?
C9 C10 1.529(6) . ?
C10 C12 1.531(5) . ?

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 P2 125.20(11) . . ?
O1 P1 N1 107.13(16) . . ?
O1 P1 N2 107.29(16) . . ?
N1 P1 P2 41.81(11) . . ?
N2 P1 P2 41.80(12) . . ?
N2 P1 N1 80.50(17) . . ?
N1 P2 P1 41.91(12) . . ?
N1 P2 N2 80.42(16) . . ?
O2 P2 P1 126.94(11) . . ?
O2 P2 N1 108.38(16) . . ?
O2 P2 N2 108.65(17) . . ?
N2 P2 P1 41.61(11) . . ?
C14 O1 P1 122.1(2) . . ?
P2 N1 P1 96.29(18) . . ?
C10 N1 P1 126.3(3) . . ?
C10 N1 P2 125.2(3) . . ?
C11 O2 P2 126.5(2) . . ?
N2 C1 C6 108.1(4) . . ?
N2 C1 C8 108.1(3) . . ?
N2 C1 C13 111.7(4) . . ?
C6 C1 C8 109.5(4) . . ?
C6 C1 C13 109.7(4) . . ?
C8 C1 C13 109.8(4) . . ?
P1 N2 P2 96.59(18) . . ?
C1 N2 P1 126.5(3) . . ?
C1 N2 P2 125.3(3) . . ?
C3 N3 C4 111.7(3) 3_567 . ?
C3 N3 C5 110.8(3) 3_567 . ?
C4 N3 C5 110.7(3) . . ?
N3 C3 C14 109.0(3) 3_567 . ?
N3 C4 C11 114.4(3) . . ?
N1 C10 C7 107.9(3) . . ?
N1 C10 C9 111.5(3) . . ?
N1 C10 C12 107.7(3) . . ?
C7 C10 C9 110.3(4) . . ?
C7 C10 C12 110.1(4) . . ?
C9 C10 C12 109.2(4) . . ?
O2 C11 C4 109.7(3) . . ?
O1 C14 C3 109.4(3) . . ?

####################################################################### 
# 
# 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_Compound_9
_database_code_depnum_ccdc_archive 'CCDC 2403428'
loop_
_audit_author_name
_audit_author_address
'manu goyal'
;IISER Mohali
India
;
_audit_update_record             
;
2024-12-20 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H76 B6 N6 O4 P4, 2(C H2 Cl2)'
_chemical_formula_sum            'C28 H80 B6 Cl4 N6 O4 P4'
_chemical_formula_weight         895.52
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4889(7)
_cell_length_b                   17.3728(11)
_cell_length_c                   16.2634(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.963(6)
_cell_angle_gamma                90
_cell_volume                     2674.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2125
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.7310
_cell_measurement_theta_min      2.6420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'whiteish pink'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19466
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   15.00    --   29.89  54.00 -90.00  624
  2  ω    -69.00 118.20   0.30   15.00    --   29.89  54.00  60.00  624
  3  ω    -69.00  10.20   0.30   15.00    --   29.89  54.00 150.00  264
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  Compound_9
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0571171000
_diffrn_orient_matrix_UB_12      0.0246344000
_diffrn_orient_matrix_UB_13      0.0080287000
_diffrn_orient_matrix_UB_21      0.0058113000
_diffrn_orient_matrix_UB_22      0.0182987000
_diffrn_orient_matrix_UB_23      -0.0385996000
_diffrn_orient_matrix_UB_31      -0.0481454000
_diffrn_orient_matrix_UB_32      -0.0269535000
_diffrn_orient_matrix_UB_33      -0.0188529000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3367
_reflns_number_total             4738
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.655
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4738
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0801
_refine_ls_restrained_S_all      1.057
_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)+(0.1369P)²+3.5433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2466
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Cl1A, Cl1B}
{Cl3A, Cl3B}
2. Uiso/Uaniso restraints and constraints
Uanis(Cl3A) \\sim Ueq, Uanis(Cl3B) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(Cl1A) = Uanis(Cl1B)
Uanis(Cl3B) = Uanis(Cl3A)
Uanis(C14) = Uanis(C14A)
Uanis(C5) = Uanis(C14A) = Uanis(C14)
3. Others
 Sof(Cl1B)=Sof(Cl3B)=Sof(C14)=Sof(H14A)=Sof(H14B)=1-FVAR(1)
 Sof(Cl1A)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(Cl3A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C9(H9A,H9B), C14(H14A,H14B),
 C14A(H14C,H14D)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C1(H1A,H1B,H1C),
 C6(H6A,H6B,H6C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C)
;
_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 0.29162(11) 0.56640(6) 0.27826(6) 0.0285(3) Uani 1 1 d . . . . .
P2 P 0.60070(11) 0.55952(6) 0.75725(6) 0.0282(3) Uani 1 1 d . . . . .
O2 O 0.4796(3) 0.59853(15) 0.69964(16) 0.0329(7) Uani 1 1 d . . . . .
O1 O 0.3487(3) 0.60618(15) 0.36247(16) 0.0334(7) Uani 1 1 d . . . . .
N3 N 0.3664(4) 0.68616(18) 0.54020(19) 0.0301(7) Uani 1 1 d . . . . .
N1 N 0.2684(3) 0.47287(18) 0.29908(19) 0.0282(7) Uani 1 1 d . . . . .
N2 N 0.4330(4) 0.53509(19) 0.23156(19) 0.0299(7) Uani 1 1 d . . . . .
C10 C 0.3899(5) 0.7161(2) 0.4554(2) 0.0377(10) Uani 1 1 d . . . . .
H10A H 0.3752 0.7713 0.4557 0.045 Uiso 1 1 calc R U . . .
H10B H 0.4881 0.7073 0.4453 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1393(5) 0.4335(2) 0.3265(3) 0.0340(9) Uani 1 1 d . . . . .
C11 C 0.4357(5) 0.6082(2) 0.5488(2) 0.0331(9) Uani 1 1 d . . . . .
H11A H 0.4022 0.5771 0.5020 0.040 Uiso 1 1 calc R U . . .
H11B H 0.5366 0.6150 0.5457 0.040 Uiso 1 1 calc R U . . .
C13 C 0.4118(5) 0.5640(2) 0.6261(2) 0.0344(9) Uani 1 1 d . . . . .
H13A H 0.3111 0.5605 0.6323 0.041 Uiso 1 1 calc R U . . .
H13B H 0.4475 0.5120 0.6206 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3006(5) 0.6832(2) 0.3841(3) 0.0418(11) Uani 1 1 d . . . . .
H9A H 0.2031 0.6805 0.3983 0.050 Uiso 1 1 calc R U . . .
H9B H 0.3046 0.7169 0.3368 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5289(5) 0.5763(3) 0.1767(3) 0.0463(10) Uani 1 1 d . . . . .
C2 C 0.1784(5) 0.3522(2) 0.3538(3) 0.0391(10) Uani 1 1 d . . . . .
H2A H 0.2148 0.3247 0.3086 0.059 Uiso 1 1 calc R U . . .
H2B H 0.0961 0.3263 0.3710 0.059 Uiso 1 1 calc R U . . .
H2C H 0.2491 0.3542 0.3989 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4414(5) 0.7424(2) 0.5984(3) 0.0435(11) Uani 1 1 d . . . . .
H12A H 0.5388 0.7460 0.5862 0.065 Uiso 1 1 calc R U . . .
H12B H 0.4357 0.7249 0.6541 0.065 Uiso 1 1 calc R U . . .
H12C H 0.3977 0.7920 0.5920 0.065 Uiso 1 1 calc R U . . .
C8 C 0.5503(5) 0.6576(3) 0.2103(3) 0.0477(12) Uani 1 1 d . . . . .
H8A H 0.4617 0.6845 0.2064 0.072 Uiso 1 1 calc R U . . .
H8B H 0.6167 0.6843 0.1788 0.072 Uiso 1 1 calc R U . . .
H8C H 0.5859 0.6552 0.2670 0.072 Uiso 1 1 calc R U . . .
C1 C 0.0888(6) 0.4791(3) 0.3989(3) 0.0518(13) Uani 1 1 d . . . . .
H1A H 0.1619 0.4800 0.4428 0.078 Uiso 1 1 calc R U . . .
H1B H 0.0059 0.4552 0.4181 0.078 Uiso 1 1 calc R U . . .
H1C H 0.0668 0.5308 0.3816 0.078 Uiso 1 1 calc R U . . .
C6 C 0.6699(6) 0.5346(3) 0.1801(4) 0.0594(14) Uani 1 1 d . . . . .
H6A H 0.7099 0.5335 0.2359 0.089 Uiso 1 1 calc R U . . .
H6B H 0.7330 0.5611 0.1461 0.089 Uiso 1 1 calc R U . . .
H6C H 0.6560 0.4829 0.1603 0.089 Uiso 1 1 calc R U . . .
C3 C 0.0240(5) 0.4294(3) 0.2563(3) 0.0588(14) Uani 1 1 d . . . . .
H3A H 0.0019 0.4804 0.2367 0.088 Uiso 1 1 calc R U . . .
H3B H -0.0591 0.4062 0.2759 0.088 Uiso 1 1 calc R U . . .
H3C H 0.0567 0.3991 0.2121 0.088 Uiso 1 1 calc R U . . .
C7 C 0.4582(7) 0.5791(3) 0.0893(3) 0.0592(15) Uani 1 1 d . . . . .
H7A H 0.4411 0.5276 0.0696 0.089 Uiso 1 1 calc R U . . .
H7B H 0.5191 0.6051 0.0536 0.089 Uiso 1 1 calc R U . . .
H7C H 0.3702 0.6062 0.0898 0.089 Uiso 1 1 calc R U . . .
B1 B 0.1491(6) 0.6241(3) 0.2185(3) 0.0428(12) Uani 1 1 d . . . . .
B3 B 0.6360(7) 0.6240(3) 0.8491(3) 0.0416(12) Uani 1 1 d . . . . .
B2 B 0.1986(6) 0.6846(3) 0.5570(4) 0.0444(13) Uani 1 1 d . . . . .
Cl1B Cl 0.80212(18) 0.63624(10) 0.40868(10) 0.0763(5) Uani 0.454(17) 1 d . . P
A 2
Cl3B Cl 0.7406(2) 0.79569(13) 0.3738(3) 0.192(2) Uani 0.454(17) 1 d . U P A 2
C14 C 0.8638(13) 0.7342(8) 0.3690(10) 0.0463(10) Uani 0.454(17) 1 d . . P A 2
H14A H 0.9467 0.7513 0.4022 0.056 Uiso 0.454(17) 1 calc R U P A 2
H14B H 0.8889 0.7291 0.3124 0.056 Uiso 0.454(17) 1 calc R U P A 2
Cl1A Cl 0.80212(18) 0.63624(10) 0.40868(10) 0.0763(5) Uani 0.546(17) 1 d . . P
A 1
C14A C 0.8724(10) 0.7220(6) 0.4025(9) 0.0463(10) Uani 0.546(17) 1 d . . P A 1
H14C H 0.9426 0.7210 0.3619 0.056 Uiso 0.546(17) 1 calc R U P A 1
H14D H 0.9200 0.7353 0.4553 0.056 Uiso 0.546(17) 1 calc R U P A 1
Cl3A Cl 0.7406(2) 0.79569(13) 0.3738(3) 0.192(2) Uani 0.546(17) 1 d . U P A 1
H1D H 0.118(5) 0.589(3) 0.165(3) 0.050(13) Uiso 1 1 d . . . . .
H2D H 0.199(5) 0.676(3) 0.623(3) 0.043(12) Uiso 1 1 d . . . . .
H2E H 0.161(5) 0.635(3) 0.523(3) 0.040(12) Uiso 1 1 d . . . . .
H2F H 0.159(5) 0.747(3) 0.531(3) 0.064(15) Uiso 1 1 d . . . . .
H1E H 0.050(5) 0.631(3) 0.260(3) 0.050(13) Uiso 1 1 d . . . . .
H3D H 0.533(5) 0.618(3) 0.879(3) 0.051(14) Uiso 1 1 d . . . . .
H3E H 0.654(5) 0.679(3) 0.832(3) 0.064(16) Uiso 1 1 d . . . . .
H1F H 0.201(5) 0.679(3) 0.199(3) 0.048(13) Uiso 1 1 d . . . . .
H3F H 0.734(6) 0.601(3) 0.882(3) 0.061(15) Uiso 1 1 d . . . . .


_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 P2 2.4989(14) 3_666 ?
P1 O1 1.595(3) . ?
P1 N1 1.677(3) . ?
P1 N2 1.677(3) . ?
P1 B1 1.896(5) . ?
P2 P1 2.4989(14) 3_666 ?
P2 O2 1.584(3) . ?
P2 N1 1.690(3) 3_666 ?
P2 N2 1.687(3) 3_666 ?
P2 B3 1.879(5) . ?
O2 C13 1.448(5) . ?
O1 C9 1.464(5) . ?
N3 C10 1.504(5) . ?
N3 C11 1.507(5) . ?
N3 C12 1.504(5) . ?
N3 B2 1.634(7) . ?
N1 P2 1.690(3) 3_666 ?
N1 C4 1.498(5) . ?
N2 P2 1.687(3) 3_666 ?
N2 C5 1.499(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.501(6) . ?
C4 C2 1.519(6) . ?
C4 C1 1.524(6) . ?
C4 C3 1.528(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C13 1.504(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C5 C8 1.523(7) . ?
C5 C6 1.519(7) . ?
C5 C7 1.530(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
B1 H1D 1.08(5) . ?
B1 H1E 1.21(5) . ?
B1 H1F 1.13(5) . ?
B3 H3D 1.12(5) . ?
B3 H3E 1.01(6) . ?
B3 H3F 1.11(5) . ?
B2 H2D 1.08(4) . ?
B2 H2E 1.08(5) . ?
B2 H2F 1.21(6) . ?
Cl1B C14 1.925(14) . ?
Cl3B C14 1.590(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
Cl1A C14A 1.638(11) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A Cl3A 1.828(12) . ?

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 P2 117.23(11) . 3_666 ?
O1 P1 N1 106.73(15) . . ?
O1 P1 N2 107.12(16) . . ?
O1 P1 B1 113.5(2) . . ?
N1 P1 P2 42.28(11) . 3_666 ?
N1 P1 N2 84.12(16) . . ?
N1 P1 B1 121.1(2) . . ?
N2 P1 P2 42.17(12) . 3_666 ?
N2 P1 B1 120.2(2) . . ?
B1 P1 P2 129.25(18) . 3_666 ?
O2 P2 P1 121.97(11) . 3_666 ?
O2 P2 N1 110.61(15) . 3_666 ?
O2 P2 N2 110.23(16) . 3_666 ?
O2 P2 B3 107.3(2) . . ?
N1 P2 P1 41.90(11) 3_666 3_666 ?
N1 P2 B3 122.2(2) 3_666 . ?
N2 P2 P1 41.89(12) 3_666 3_666 ?
N2 P2 N1 83.46(16) 3_666 3_666 ?
N2 P2 B3 121.3(2) 3_666 . ?
B3 P2 P1 130.72(19) . 3_666 ?
C13 O2 P2 125.0(2) . . ?
C9 O1 P1 120.6(2) . . ?
C10 N3 C11 107.7(3) . . ?
C10 N3 C12 105.0(3) . . ?
C10 N3 B2 111.5(3) . . ?
C11 N3 B2 113.2(3) . . ?
C12 N3 C11 109.9(3) . . ?
C12 N3 B2 109.3(3) . . ?
P1 N1 P2 95.82(17) . 3_666 ?
C4 N1 P1 128.6(3) . . ?
C4 N1 P2 131.0(3) . 3_666 ?
P1 N2 P2 95.94(18) . 3_666 ?
C5 N2 P1 130.7(3) . . ?
C5 N2 P2 131.0(3) . 3_666 ?
N3 C10 H10A 107.9 . . ?
N3 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C9 C10 N3 117.7(4) . . ?
C9 C10 H10A 107.9 . . ?
C9 C10 H10B 107.9 . . ?
N1 C4 C2 108.8(3) . . ?
N1 C4 C1 107.5(3) . . ?
N1 C4 C3 110.9(3) . . ?
C2 C4 C1 109.9(4) . . ?
C2 C4 C3 108.9(4) . . ?
C1 C4 C3 110.8(4) . . ?
N3 C11 H11A 108.1 . . ?
N3 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C13 C11 N3 116.6(3) . . ?
C13 C11 H11A 108.1 . . ?
C13 C11 H11B 108.1 . . ?
O2 C13 C11 113.2(3) . . ?
O2 C13 H13A 108.9 . . ?
O2 C13 H13B 108.9 . . ?
C11 C13 H13A 108.9 . . ?
C11 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
O1 C9 C10 111.4(3) . . ?
O1 C9 H9A 109.4 . . ?
O1 C9 H9B 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N2 C5 C8 107.5(4) . . ?
N2 C5 C6 108.7(4) . . ?
N2 C5 C7 108.8(4) . . ?
C8 C5 C7 110.1(4) . . ?
C6 C5 C8 109.5(4) . . ?
C6 C5 C7 112.1(4) . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 B1 H1D 105(3) . . ?
P1 B1 H1E 109(2) . . ?
P1 B1 H1F 106(2) . . ?
H1D B1 H1E 109(3) . . ?
H1D B1 H1F 110(3) . . ?
H1E B1 H1F 117(3) . . ?
P2 B3 H3D 100(2) . . ?
P2 B3 H3E 112(3) . . ?
P2 B3 H3F 105(3) . . ?
H3D B3 H3E 112(4) . . ?
H3D B3 H3F 119(4) . . ?
H3E B3 H3F 108(4) . . ?
N3 B2 H2D 103(2) . . ?
N3 B2 H2E 103(2) . . ?
N3 B2 H2F 102(2) . . ?
H2D B2 H2E 112(3) . . ?
H2D B2 H2F 117(4) . . ?
H2E B2 H2F 117(4) . . ?
Cl1B C14 H14A 109.7 . . ?
Cl1B C14 H14B 109.7 . . ?
Cl3B C14 Cl1B 109.7(7) . . ?
Cl3B C14 H14A 109.7 . . ?
Cl3B C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
Cl1A C14A H14C 109.2 . . ?
Cl1A C14A H14D 109.2 . . ?
Cl1A C14A Cl3A 112.3(6) . . ?
H14C C14A H14D 107.9 . . ?
Cl3A C14A H14C 109.2 . . ?
Cl3A C14A H14D 109.2 . . ?

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 P2 O2 C13 5.3(4) 3_666 . . . ?
P1 O1 C9 C10 -167.6(3) . . . . ?
P1 N1 C4 C2 -168.7(3) . . . . ?
P1 N1 C4 C1 -49.7(5) . . . . ?
P1 N1 C4 C3 71.5(5) . . . . ?
P1 N2 C5 C8 38.2(5) . . . . ?
P1 N2 C5 C6 156.7(4) . . . . ?
P1 N2 C5 C7 -80.9(5) . . . . ?
P2 P1 O1 C9 174.4(3) 3_666 . . . ?
P2 P1 N1 C4 -157.8(4) 3_666 . . . ?
P2 P1 N2 C5 163.8(4) 3_666 . . . ?
P2 O2 C13 C11 -117.1(3) . . . . ?
P2 N1 C4 C2 41.2(5) 3_666 . . . ?
P2 N1 C4 C1 160.2(3) 3_666 . . . ?
P2 N1 C4 C3 -78.5(5) 3_666 . . . ?
P2 N2 C5 C8 -163.4(3) 3_666 . . . ?
P2 N2 C5 C6 -44.9(5) 3_666 . . . ?
P2 N2 C5 C7 77.5(5) 3_666 . . . ?
O1 P1 N1 P2 -112.31(16) . . . 3_666 ?
O1 P1 N1 C4 89.9(3) . . . . ?
O1 P1 N2 P2 111.91(16) . . . 3_666 ?
O1 P1 N2 C5 -84.3(4) . . . . ?
N3 C10 C9 O1 -76.2(5) . . . . ?
N3 C11 C13 O2 -68.1(5) . . . . ?
N1 P1 O1 C9 -141.2(3) . . . . ?
N1 P1 N2 P2 6.18(16) . . . 3_666 ?
N1 P1 N2 C5 170.0(4) . . . . ?
N1 P2 O2 C13 50.6(3) 3_666 . . . ?
N2 P1 O1 C9 129.9(3) . . . . ?
N2 P1 N1 P2 -6.17(16) . . . 3_666 ?
N2 P1 N1 C4 -163.9(3) . . . . ?
N2 P2 O2 C13 -39.9(3) 3_666 . . . ?
C10 N3 C11 C13 -173.7(3) . . . . ?
C11 N3 C10 C9 76.8(4) . . . . ?
C12 N3 C10 C9 -166.1(4) . . . . ?
C12 N3 C11 C13 72.4(5) . . . . ?
B1 P1 O1 C9 -5.2(4) . . . . ?
B1 P1 N1 P2 115.8(2) . . . 3_666 ?
B1 P1 N1 C4 -42.0(4) . . . . ?
B1 P1 N2 P2 -116.6(2) . . . 3_666 ?
B1 P1 N2 C5 47.2(4) . . . . ?
B3 P2 O2 C13 -173.9(3) . . . . ?
B2 N3 C10 C9 -47.9(5) . . . . ?
B2 N3 C11 C13 -50.0(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 116.0 38.2 ?
2 0.500 0.000 0.500 116.0 38.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.416
_oxdiff_exptl_absorpt_empirical_full_min 0.835
####################################################################### 
# 
# 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_Compound_2
_audit_block_doi                 10.5517/ccdc.csd.cc2lnyv2
_database_code_depnum_ccdc_archive 'CCDC 2403425'
loop_
_audit_author_name
_audit_author_address
'manu goyal'
;IISER Mohali
India
;
_audit_update_record             
;
2024-12-20 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H62 N6 O4 P4'
_chemical_formula_sum            'C36 H62 N6 O4 P4'
_chemical_formula_weight         766.79
_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                   9.4064(5)
_cell_length_b                   9.6314(6)
_cell_length_c                   12.6177(7)
_cell_angle_alpha                74.121(5)
_cell_angle_beta                 82.724(5)
_cell_angle_gamma                83.213(5)
_cell_volume                     1086.46(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3136
_cell_measurement_temperature    250.01(10)
_cell_measurement_theta_max      22.5420
_cell_measurement_theta_min      2.8530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             412
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13771
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_min         2.630
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 119.00   0.50   20.00    --   29.89  54.00  80.00  376
  2  ω    -69.00 119.00   0.50   20.00    --   29.89  54.00-150.00  376
  3  ω    -69.00 119.00   0.50   20.00    --   29.89  54.00-180.00  376
  4  ω    -69.00 119.00   0.50   20.00    --   29.89  54.00-150.00  376
  5  ω    -69.00 -17.50   0.50   20.00    --   29.89  54.00 -30.00  103
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0403862000
_diffrn_orient_matrix_UB_12      0.0169871000
_diffrn_orient_matrix_UB_13      0.0469325000
_diffrn_orient_matrix_UB_21      0.0397722000
_diffrn_orient_matrix_UB_22      0.0607519000
_diffrn_orient_matrix_UB_23      -0.0077312000
_diffrn_orient_matrix_UB_31      -0.0510938000
_diffrn_orient_matrix_UB_32      0.0439131000
_diffrn_orient_matrix_UB_33      -0.0344530000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2634
_reflns_number_total             3838
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0813
_refine_ls_restrained_S_all      1.061
_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)+(0.1190P)²+1.4852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2518
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C3A) = Uanis(C4) = Uanis(C4A) = Uanis(C2) = Uanis(C2A) = Uanis(C3)
Uanis(C7) = Uanis(C8) = Uanis(C6)
2. Others
 Fixed Sof: C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5)
 H3AC(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5)
 H4AC(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C15(H15), C17(H17), C16(H16)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C3(H3A,
 H3B,H3C), C4(H4A,H4B,H4C), C3A(H3AA,H3AB,H3AC), C2A(H2AA,H2AB,H2AC), C4A(H4AA,
 H4AB,H4AC)
;
_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 0.27541(12) 0.70960(12) 0.64657(9) 0.0535(4) Uani 1 1 d . . . . .
P2 P 0.71775(13) 0.39880(13) 0.14205(9) 0.0563(4) Uani 1 1 d . . . . .
O1 O 0.3825(3) 0.6197(3) 0.5699(2) 0.0641(9) Uani 1 1 d . . . . .
O2 O 0.6126(4) 0.5438(4) 0.0992(2) 0.0791(11) Uani 1 1 d . . . . .
N1 N 0.3760(4) 0.7138(4) 0.7488(3) 0.0569(9) Uani 1 1 d . . . . .
N2 N 0.2025(4) 0.5761(4) 0.7502(3) 0.0622(10) Uani 1 1 d . . . . .
N3 N 0.3217(6) 0.6948(6) 0.2722(3) 0.0978(18) Uani 1 1 d . . . . .
C13 C 0.2398(5) 0.8233(5) 0.2300(4) 0.0644(12) Uani 1 1 d . . . . .
C9 C 0.4048(6) 0.6894(6) 0.4512(4) 0.0733(14) Uani 1 1 d . . . . .
H9A H 0.5066 0.6750 0.4247 0.088 Uiso 1 1 calc R U . . .
H9B H 0.3780 0.7938 0.4374 0.088 Uiso 1 1 calc R U . . .
C5 C 0.4623(5) 0.8322(5) 0.7509(4) 0.0635(12) Uani 1 1 d . . . . .
C14 C 0.2418(6) 0.8878(5) 0.1161(4) 0.0714(13) Uani 1 1 d . . . . .
H14 H 0.3054 0.8471 0.0667 0.086 Uiso 1 1 calc R U . . .
C18 C 0.1463(5) 0.8913(5) 0.2997(4) 0.0645(12) Uani 1 1 d . . . . .
H18 H 0.1437 0.8537 0.3769 0.077 Uiso 1 1 calc R U . . .
C7 C 0.5700(7) 0.8571(7) 0.6496(5) 0.0914(10) Uani 1 1 d . . . . .
H7A H 0.6289 0.7676 0.6489 0.137 Uiso 1 1 calc R U . . .
H7B H 0.6308 0.9310 0.6511 0.137 Uiso 1 1 calc R U . . .
H7C H 0.5193 0.8887 0.5835 0.137 Uiso 1 1 calc R U . . .
C10 C 0.3147(6) 0.6249(6) 0.3905(4) 0.0787(15) Uani 1 1 d . . . . .
H10A H 0.3466 0.5218 0.4014 0.094 Uiso 1 1 calc R U . . .
H10B H 0.2144 0.6322 0.4223 0.094 Uiso 1 1 calc R U . . .
C1 C 0.0768(6) 0.4973(6) 0.7522(5) 0.0741(14) Uani 1 1 d . . . . .
C15 C 0.1528(6) 1.0091(6) 0.0749(5) 0.0799(15) Uani 1 1 d . . . . .
H15 H 0.1566 1.0501 -0.0020 0.096 Uiso 1 1 calc R U . . .
C8 C 0.5438(7) 0.7836(7) 0.8545(5) 0.0914(10) Uani 1 1 d . . . . .
H8A H 0.4755 0.7644 0.9201 0.137 Uiso 1 1 calc R U . . .
H8B H 0.6019 0.8596 0.8565 0.137 Uiso 1 1 calc R U . . .
H8C H 0.6057 0.6962 0.8526 0.137 Uiso 1 1 calc R U . . .
C12 C 0.5350(8) 0.6433(7) 0.1798(5) 0.103(2) Uani 1 1 d . . . . .
H12A H 0.5789 0.6214 0.2495 0.124 Uiso 1 1 calc R U . . .
H12B H 0.5352 0.7471 0.1432 0.124 Uiso 1 1 calc R U . . .
C17 C 0.0584(6) 1.0122(6) 0.2562(6) 0.0825(16) Uani 1 1 d . . . . .
H17 H -0.0039 1.0562 0.3044 0.099 Uiso 1 1 calc R U . . .
C16 C 0.0594(7) 1.0708(6) 0.1436(6) 0.0913(18) Uani 1 1 d . . . . .
H16 H -0.0034 1.1521 0.1149 0.110 Uiso 1 1 calc R U . . .
C11 C 0.3993(8) 0.5968(7) 0.1949(6) 0.110(2) Uani 1 1 d . . . . .
H11A H 0.3991 0.4932 0.2323 0.132 Uiso 1 1 calc R U . . .
H11B H 0.3561 0.6173 0.1249 0.132 Uiso 1 1 calc R U . . .
C6 C 0.3666(7) 0.9688(7) 0.7507(5) 0.0914(10) Uani 1 1 d . . . . .
H6A H 0.3182 0.9992 0.6836 0.137 Uiso 1 1 calc R U . . .
H6B H 0.4243 1.0445 0.7538 0.137 Uiso 1 1 calc R U . . .
H6C H 0.2956 0.9510 0.8146 0.137 Uiso 1 1 calc R U . . .
C2 C 0.0994(18) 0.4247(19) 0.6547(14) 0.109(2) Uani 0.5 1 d . . P A 1
H2A H 0.0965 0.4989 0.5851 0.164 Uiso 0.5 1 calc R U P A 1
H2B H 0.0238 0.3614 0.6622 0.164 Uiso 0.5 1 calc R U P A 1
H2C H 0.1921 0.3684 0.6560 0.164 Uiso 0.5 1 calc R U P A 1
C3 C 0.0813(16) 0.3581(17) 0.8586(13) 0.109(2) Uani 0.5 1 d . . P A 1
H3A H 0.1646 0.2920 0.8476 0.164 Uiso 0.5 1 calc R U P A 1
H3B H -0.0055 0.3092 0.8675 0.164 Uiso 0.5 1 calc R U P A 1
H3C H 0.0877 0.3898 0.9243 0.164 Uiso 0.5 1 calc R U P A 1
C4 C -0.0495(15) 0.5839(17) 0.7553(15) 0.109(2) Uani 0.5 1 d . . P A 1
H4A H -0.0665 0.6083 0.8258 0.164 Uiso 0.5 1 calc R U P A 1
H4B H -0.1283 0.5327 0.7467 0.164 Uiso 0.5 1 calc R U P A 1
H4C H -0.0430 0.6720 0.6957 0.164 Uiso 0.5 1 calc R U P A 1
C3A C -0.0049(16) 0.4619(18) 0.8651(13) 0.109(2) Uani 0.5 1 d . . P A 2
H3AA H 0.0617 0.4196 0.9204 0.164 Uiso 0.5 1 calc R U P A 2
H3AB H -0.0741 0.3934 0.8683 0.164 Uiso 0.5 1 calc R U P A 2
H3AC H -0.0551 0.5498 0.8795 0.164 Uiso 0.5 1 calc R U P A 2
C2A C 0.1234(18) 0.3716(18) 0.7082(14) 0.109(2) Uani 0.5 1 d . . P A 2
H2AA H 0.1826 0.4018 0.6386 0.164 Uiso 0.5 1 calc R U P A 2
H2AB H 0.0397 0.3300 0.6962 0.164 Uiso 0.5 1 calc R U P A 2
H2AC H 0.1788 0.2998 0.7608 0.164 Uiso 0.5 1 calc R U P A 2
C4A C -0.0324(15) 0.6021(17) 0.6671(14) 0.109(2) Uani 0.5 1 d . . P A 2
H4AA H -0.0554 0.6937 0.6861 0.164 Uiso 0.5 1 calc R U P A 2
H4AB H -0.1201 0.5556 0.6728 0.164 Uiso 0.5 1 calc R U P A 2
H4AC H 0.0134 0.6192 0.5919 0.164 Uiso 0.5 1 calc R U 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
P1 P2 2.5907(15) 2_666 ?
P1 O1 1.646(3) . ?
P1 N1 1.705(4) . ?
P1 N2 1.701(4) . ?
P2 P1 2.5908(16) 2_666 ?
P2 O2 1.618(3) . ?
P2 N1 1.719(4) 2_666 ?
P2 N2 1.717(4) 2_666 ?
O1 C9 1.463(5) . ?
O2 C12 1.632(8) . ?
N1 P2 1.719(4) 2_666 ?
N1 C5 1.483(6) . ?
N2 P2 1.717(4) 2_666 ?
N2 C1 1.473(6) . ?
N3 C13 1.388(6) . ?
N3 C10 1.457(6) . ?
N3 C11 1.592(9) . ?
C13 C14 1.399(7) . ?
C13 C18 1.400(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.497(8) . ?
C5 C7 1.510(7) . ?
C5 C8 1.533(7) . ?
C5 C6 1.503(8) . ?
C14 H14 0.9400 . ?
C14 C15 1.372(7) . ?
C18 H18 0.9400 . ?
C18 C17 1.370(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C1 C2 1.554(18) . ?
C1 C3 1.617(16) . ?
C1 C4 1.371(16) . ?
C1 C3A 1.502(15) . ?
C1 C2A 1.464(18) . ?
C1 C4A 1.633(17) . ?
C15 H15 0.9400 . ?
C15 C16 1.357(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 C11 1.376(9) . ?
C17 H17 0.9400 . ?
C17 C16 1.377(9) . ?
C16 H16 0.9400 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A H3AC 0.9700 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A H2AC 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A H4AC 0.9700 . ?

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 P2 114.48(11) . 2_666 ?
O1 P1 N1 104.23(17) . . ?
O1 P1 N2 103.34(18) . . ?
N1 P1 P2 41.02(13) . 2_666 ?
N2 P1 P2 40.95(13) . 2_666 ?
N2 P1 N1 81.20(18) . . ?
O2 P2 P1 118.44(12) . 2_666 ?
O2 P2 N1 107.40(18) . 2_666 ?
O2 P2 N2 106.4(2) . 2_666 ?
N1 P2 P1 40.63(12) 2_666 2_666 ?
N2 P2 P1 40.50(13) 2_666 2_666 ?
N2 P2 N1 80.37(18) 2_666 2_666 ?
C9 O1 P1 117.1(3) . . ?
P2 O2 C12 123.2(3) . . ?
P1 N1 P2 98.35(19) . 2_666 ?
C5 N1 P1 126.9(3) . . ?
C5 N1 P2 128.2(3) . 2_666 ?
P1 N2 P2 98.5(2) . 2_666 ?
C1 N2 P1 129.1(3) . . ?
C1 N2 P2 129.8(3) . 2_666 ?
C13 N3 C10 121.7(4) . . ?
C13 N3 C11 121.8(4) . . ?
C10 N3 C11 115.0(4) . . ?
N3 C13 C14 122.0(4) . . ?
N3 C13 C18 121.2(4) . . ?
C14 C13 C18 116.7(4) . . ?
O1 C9 H9A 109.8 . . ?
O1 C9 H9B 109.8 . . ?
O1 C9 C10 109.3(4) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
N1 C5 C7 108.1(4) . . ?
N1 C5 C8 108.6(4) . . ?
N1 C5 C6 110.5(4) . . ?
C7 C5 C8 108.9(4) . . ?
C6 C5 C7 110.0(5) . . ?
C6 C5 C8 110.8(5) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(5) . . ?
C15 C14 H14 119.3 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.5(5) . . ?
C17 C18 H18 119.7 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C10 C9 113.3(5) . . ?
N3 C10 H10A 108.9 . . ?
N3 C10 H10B 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N2 C1 C2 109.5(7) . . ?
N2 C1 C3 106.9(6) . . ?
N2 C1 C3A 111.3(6) . . ?
N2 C1 C4A 108.4(6) . . ?
C2 C1 C3 101.9(9) . . ?
C4 C1 N2 111.8(7) . . ?
C4 C1 C2 114.1(10) . . ?
C4 C1 C3 112.1(9) . . ?
C3A C1 C4A 107.1(9) . . ?
C2A C1 N2 109.2(7) . . ?
C2A C1 C3A 114.4(9) . . ?
C2A C1 C4A 106.1(9) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.6 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C12 H12A 112.1 . . ?
O2 C12 H12B 112.1 . . ?
H12A C12 H12B 109.7 . . ?
C11 C12 O2 98.6(5) . . ?
C11 C12 H12A 112.1 . . ?
C11 C12 H12B 112.1 . . ?
C18 C17 H17 119.3 . . ?
C18 C17 C16 121.5(5) . . ?
C16 C17 H17 119.3 . . ?
C15 C16 C17 118.9(5) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
N3 C11 H11A 112.0 . . ?
N3 C11 H11B 112.0 . . ?
C12 C11 N3 99.1(6) . . ?
C12 C11 H11A 112.0 . . ?
C12 C11 H11B 112.0 . . ?
H11A C11 H11B 109.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C3A H3AA 109.5 . . ?
C1 C3A H3AB 109.5 . . ?
C1 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1 C2A H2AA 109.5 . . ?
C1 C2A H2AB 109.5 . . ?
C1 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1 C4A H4AA 109.5 . . ?
C1 C4A H4AB 109.5 . . ?
C1 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 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 P2 O2 C12 12.5(4) 2_666 . . . ?
P1 O1 C9 C10 -101.7(4) . . . . ?
P1 N1 C5 C7 -57.7(5) . . . . ?
P1 N1 C5 C8 -175.6(3) . . . . ?
P1 N1 C5 C6 62.7(5) . . . . ?
P1 N2 C1 C2 56.6(9) . . . . ?
P1 N2 C1 C3 166.3(7) . . . . ?
P1 N2 C1 C4 -70.8(10) . . . . ?
P1 N2 C1 C3A -145.0(8) . . . . ?
P1 N2 C1 C2A 87.7(8) . . . . ?
P1 N2 C1 C4A -27.5(8) . . . . ?
P2 P1 O1 C9 -168.6(3) 2_666 . . . ?
P2 P1 N1 C5 -153.2(5) 2_666 . . . ?
P2 P1 N2 C1 163.2(5) 2_666 . . . ?
P2 O2 C12 C11 -102.4(5) . . . . ?
P2 N1 C5 C7 156.9(4) 2_666 . . . ?
P2 N1 C5 C8 39.0(6) 2_666 . . . ?
P2 N1 C5 C6 -82.7(5) 2_666 . . . ?
P2 N2 C1 C2 -145.2(8) 2_666 . . . ?
P2 N2 C1 C3 -35.6(8) 2_666 . . . ?
P2 N2 C1 C4 87.4(10) 2_666 . . . ?
P2 N2 C1 C3A 13.1(10) 2_666 . . . ?
P2 N2 C1 C2A -114.1(8) 2_666 . . . ?
P2 N2 C1 C4A 130.7(7) 2_666 . . . ?
O1 P1 N1 P2 -111.09(18) . . . 2_666 ?
O1 P1 N1 C5 95.7(4) . . . . ?
O1 P1 N2 P2 112.12(19) . . . 2_666 ?
O1 P1 N2 C1 -84.7(4) . . . . ?
O1 C9 C10 N3 175.8(4) . . . . ?
O2 C12 C11 N3 -179.2(3) . . . . ?
N1 P1 O1 C9 -126.3(4) . . . . ?
N1 P1 N2 P2 9.48(19) . . . 2_666 ?
N1 P1 N2 C1 172.7(4) . . . . ?
N1 P2 O2 C12 55.2(4) 2_666 . . . ?
N2 P1 O1 C9 149.5(4) . . . . ?
N2 P1 N1 P2 -9.46(18) . . . 2_666 ?
N2 P1 N1 C5 -162.7(4) . . . . ?
N2 P2 O2 C12 -29.6(4) 2_666 . . . ?
N3 C13 C14 C15 175.3(5) . . . . ?
N3 C13 C18 C17 -175.2(5) . . . . ?
C13 N3 C10 C9 -81.3(7) . . . . ?
C13 N3 C11 C12 97.9(7) . . . . ?
C13 C14 C15 C16 0.0(9) . . . . ?
C13 C18 C17 C16 -0.2(9) . . . . ?
C14 C13 C18 C17 2.2(8) . . . . ?
C14 C15 C16 C17 2.0(9) . . . . ?
C18 C13 C14 C15 -2.1(8) . . . . ?
C18 C17 C16 C15 -1.9(9) . . . . ?
C10 N3 C13 C14 -177.4(6) . . . . ?
C10 N3 C13 C18 -0.2(9) . . . . ?
C10 N3 C11 C12 -95.8(6) . . . . ?
C11 N3 C13 C14 -12.0(9) . . . . ?
C11 N3 C13 C18 165.2(5) . . . . ?
C11 N3 C10 C9 112.3(6) . . . . ?

_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 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.815
####################################################################### 
# 
# 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_compound_8
_database_code_depnum_ccdc_archive 'CCDC 2403427'
loop_
_audit_author_name
_audit_author_address
'manu goyal'
;IISER Mohali
India
;
_audit_update_record             
;
2024-12-20 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H62 N6 O4 P4 Se4, 2(C6 D6)'
_chemical_formula_sum            'C48 H62 D12 N6 O4 P4 Se4'
_chemical_formula_weight         1250.92
_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'
D D 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'
Se Se -0.0929 2.2259 '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                   13.0929(8)
_cell_length_b                   13.8043(7)
_cell_length_c                   16.9771(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.913(8)
_cell_angle_gamma                90
_cell_volume                     2846.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2507
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      24.8610
_cell_measurement_theta_min      2.8690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10513
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   20.00    --   29.89  54.00-180.00  624
  2  ω    -69.00 -24.60   0.30   20.00    --   29.89  54.00  30.00  148
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'Compound 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3934
_reflns_number_total             5045
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.547
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.087
_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)+(0.0778P)²+2.1284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C24) = Uanis(C23) = Uanis(C22) = Uanis(C21) = Uanis(C20) = Uanis(C19)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C18(H18), C16(H16), C17(H17), C24(D24), C19(D19),
 C21(D21), C23(D23), C22(D22), C20(D20)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C2(H2A,H2B,
 H2C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Se2 Se 0.22110(4) 0.44459(4) 0.64124(4) 0.0459(2) Uani 1 1 d . . . . .
Se1 Se 0.74874(4) 0.18423(4) 0.29506(4) 0.0450(2) Uani 1 1 d . . . . .
P2 P 0.31138(9) 0.55205(8) 0.61131(8) 0.0279(3) Uani 1 1 d . . . . .
P1 P 0.67423(9) 0.27082(8) 0.35775(8) 0.0283(3) Uani 1 1 d . . . . .
O2 O 0.3817(2) 0.5141(2) 0.5589(2) 0.0349(7) Uani 1 1 d . . . . .
O1 O 0.5969(2) 0.2047(2) 0.3889(2) 0.0326(7) Uani 1 1 d . . . . .
N2 N 0.3562(3) 0.2830(3) 0.4396(2) 0.0330(9) Uani 1 1 d . . . . .
N1 N 0.7469(3) 0.3455(3) 0.4378(2) 0.0296(8) Uani 1 1 d . . . . .
N3 N 0.3925(3) 0.6268(3) 0.6871(2) 0.0284(8) Uani 1 1 d . . . . .
C7 C 0.3332(4) 0.3832(3) 0.4547(3) 0.0344(10) Uani 1 1 d . . . . .
H7A H 0.2540 0.3905 0.4442 0.041 Uiso 1 1 calc R U . . .
H7B H 0.3508 0.4263 0.4149 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2984(4) 0.2070(3) 0.4573(3) 0.0304(10) Uani 1 1 d . . . . .
C14 C 0.2158(4) 0.2221(4) 0.4900(3) 0.0341(11) Uani 1 1 d . . . . .
H14 H 0.1987 0.2863 0.5009 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5406(4) 0.2400(4) 0.4425(3) 0.0343(11) Uani 1 1 d . . . . .
H5A H 0.5790 0.2980 0.4740 0.041 Uiso 1 1 calc R U . . .
H5B H 0.5420 0.1896 0.4844 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4223(4) 0.2654(4) 0.3889(3) 0.0351(11) Uani 1 1 d . . . . .
H6A H 0.4214 0.3241 0.3551 0.042 Uiso 1 1 calc R U . . .
H6B H 0.3892 0.2118 0.3489 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4671(4) 0.6057(4) 0.7773(3) 0.0356(11) Uani 1 1 d . . . . .
C8 C 0.4012(4) 0.4127(3) 0.5455(3) 0.0379(11) Uani 1 1 d . . . . .
H8A H 0.3812 0.3718 0.5854 0.046 Uiso 1 1 calc R U . . .
H8B H 0.4804 0.4027 0.5569 0.046 Uiso 1 1 calc R U . . .
C1 C 0.8498(4) 0.3264(4) 0.5146(3) 0.0445(13) Uani 1 1 d . . . . .
C15 C 0.1587(4) 0.1454(4) 0.5067(3) 0.0431(12) Uani 1 1 d . . . . .
H15 H 0.1033 0.1580 0.5288 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5407(4) 0.6928(4) 0.8118(3) 0.0461(13) Uani 1 1 d . . . . .
H11A H 0.5850 0.7046 0.7772 0.069 Uiso 1 1 calc R U . . .
H11B H 0.5895 0.6804 0.8706 0.069 Uiso 1 1 calc R U . . .
H11C H 0.4952 0.7499 0.8098 0.069 Uiso 1 1 calc R U . . .
C10 C 0.3988(5) 0.5869(5) 0.8322(4) 0.0550(15) Uani 1 1 d . . . . .
H10A H 0.3555 0.6448 0.8323 0.082 Uiso 1 1 calc R U . . .
H10B H 0.4482 0.5720 0.8904 0.082 Uiso 1 1 calc R U . . .
H10C H 0.3492 0.5321 0.8088 0.082 Uiso 1 1 calc R U . . .
C12 C 0.5356(5) 0.5168(4) 0.7764(4) 0.0554(15) Uani 1 1 d . . . . .
H12A H 0.4868 0.4610 0.7548 0.083 Uiso 1 1 calc R U . . .
H12B H 0.5872 0.5031 0.8342 0.083 Uiso 1 1 calc R U . . .
H12C H 0.5768 0.5290 0.7396 0.083 Uiso 1 1 calc R U . . .
C18 C 0.3205(4) 0.1103(4) 0.4431(4) 0.0458(13) Uani 1 1 d . . . . .
H18 H 0.3760 0.0968 0.4212 0.055 Uiso 1 1 calc R U . . .
C2 C 0.8564(5) 0.4017(5) 0.5817(4) 0.0635(18) Uani 1 1 d . . . . .
H2A H 0.8624 0.4664 0.5601 0.095 Uiso 1 1 calc R U . . .
H2B H 0.9212 0.3890 0.6332 0.095 Uiso 1 1 calc R U . . .
H2C H 0.7899 0.3983 0.5951 0.095 Uiso 1 1 calc R U . . .
C4 C 0.8408(5) 0.2252(4) 0.5461(4) 0.0603(17) Uani 1 1 d . . . . .
H4A H 0.7782 0.2224 0.5645 0.090 Uiso 1 1 calc R U . . .
H4B H 0.9087 0.2093 0.5941 0.090 Uiso 1 1 calc R U . . .
H4C H 0.8296 0.1785 0.5002 0.090 Uiso 1 1 calc R U . . .
C16 C 0.1809(5) 0.0511(4) 0.4918(5) 0.0631(18) Uani 1 1 d . . . . .
H16 H 0.1411 -0.0014 0.5026 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2640(5) 0.0357(4) 0.4601(5) 0.0664(19) Uani 1 1 d . . . . .
H17 H 0.2815 -0.0288 0.4503 0.080 Uiso 1 1 calc R U . . .
C3 C 0.9494(4) 0.3349(5) 0.4890(4) 0.0605(17) Uani 1 1 d . . . . .
H3A H 0.9433 0.2871 0.4447 0.091 Uiso 1 1 calc R U . . .
H3B H 1.0168 0.3227 0.5386 0.091 Uiso 1 1 calc R U . . .
H3C H 0.9521 0.4002 0.4673 0.091 Uiso 1 1 calc R U . . .
C24 C 0.0311(7) 0.2965(7) 0.2821(5) 0.0965(12) Uani 1 1 d . . . . .
D24 D 0.0042 0.2502 0.3111 0.116 Uiso 1 1 calc R U . . .
C19 C 0.1129(7) 0.2705(8) 0.2583(5) 0.0965(12) Uani 1 1 d . . . . .
D19 D 0.1406 0.2062 0.2685 0.116 Uiso 1 1 calc R U . . .
C21 C 0.1225(7) 0.4208(7) 0.2055(5) 0.0965(12) Uani 1 1 d . . . . .
D21 D 0.1604 0.4633 0.1818 0.116 Uiso 1 1 calc R U . . .
C23 C -0.0164(8) 0.3858(7) 0.2672(5) 0.0965(12) Uani 1 1 d . . . . .
D23 D -0.0757 0.4024 0.2840 0.116 Uiso 1 1 calc R U . . .
C22 C 0.0304(7) 0.4553(7) 0.2232(5) 0.0965(12) Uani 1 1 d . . . . .
D22 D 0.0011 0.5186 0.2078 0.116 Uiso 1 1 calc R U . . .
C20 C 0.1548(8) 0.3307(7) 0.2219(5) 0.0965(12) Uani 1 1 d . . . . .
D20 D 0.2129 0.3089 0.2056 0.116 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
Se2 P2 2.0746(13) . ?
Se1 P1 2.0707(13) . ?
P2 P1 2.4933(16) 3_666 ?
P2 O2 1.589(3) . ?
P2 N1 1.674(4) 3_666 ?
P2 N3 1.682(4) . ?
P1 P2 2.4933(16) 3_666 ?
P1 O1 1.593(3) . ?
P1 N1 1.688(4) . ?
P1 N3 1.686(4) 3_666 ?
O2 C8 1.455(5) . ?
O1 C5 1.453(5) . ?
N2 C7 1.459(6) . ?
N2 C13 1.390(6) . ?
N2 C6 1.451(6) . ?
N1 P2 1.674(4) 3_666 ?
N1 C1 1.508(6) . ?
N3 P1 1.686(4) 3_666 ?
N3 C9 1.505(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.520(7) . ?
C13 C14 1.402(6) . ?
C13 C18 1.405(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.516(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C9 C11 1.516(7) . ?
C9 C10 1.535(7) . ?
C9 C12 1.524(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C1 C2 1.521(8) . ?
C1 C4 1.516(8) . ?
C1 C3 1.525(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.361(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.398(8) . ?
C17 H17 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C24 D24 0.9500 . ?
C24 C19 1.328(12) . ?
C24 C23 1.361(12) . ?
C19 D19 0.9500 . ?
C19 C20 1.275(12) . ?
C21 D21 0.9500 . ?
C21 C22 1.429(12) . ?
C21 C20 1.309(12) . ?
C23 D23 0.9500 . ?
C23 C22 1.483(12) . ?
C22 D22 0.9500 . ?
C20 D20 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
Se2 P2 P1 130.90(6) . 3_666 ?
O2 P2 Se2 113.80(13) . . ?
O2 P2 P1 115.30(13) . 3_666 ?
O2 P2 N1 104.53(19) . 3_666 ?
O2 P2 N3 107.36(18) . . ?
N1 P2 Se2 122.05(14) 3_666 . ?
N1 P2 P1 42.36(12) 3_666 3_666 ?
N1 P2 N3 84.44(18) 3_666 . ?
N3 P2 Se2 120.42(14) . . ?
N3 P2 P1 42.31(13) . 3_666 ?
Se1 P1 P2 131.40(6) . 3_666 ?
O1 P1 Se1 108.66(13) . . ?
O1 P1 P2 119.94(13) . 3_666 ?
O1 P1 N1 108.63(18) . . ?
O1 P1 N3 110.08(17) . 3_666 ?
N1 P1 Se1 122.31(13) . . ?
N1 P1 P2 41.90(13) . 3_666 ?
N3 P1 Se1 121.05(14) 3_666 . ?
N3 P1 P2 42.17(12) 3_666 3_666 ?
N3 P1 N1 83.84(18) 3_666 . ?
C8 O2 P2 125.2(3) . . ?
C5 O1 P1 123.4(3) . . ?
C13 N2 C7 120.9(4) . . ?
C13 N2 C6 119.7(4) . . ?
C6 N2 C7 118.0(4) . . ?
P2 N1 P1 95.73(18) 3_666 . ?
C1 N1 P2 132.3(3) . 3_666 ?
C1 N1 P1 129.9(3) . . ?
P2 N3 P1 95.51(18) . 3_666 ?
C9 N3 P2 130.1(3) . . ?
C9 N3 P1 130.6(3) . 3_666 ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 C8 110.6(4) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N2 C13 C14 122.3(4) . . ?
N2 C13 C18 121.1(4) . . ?
C14 C13 C18 116.6(4) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
O1 C5 H5A 109.6 . . ?
O1 C5 H5B 109.6 . . ?
O1 C5 C6 110.2(4) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N2 C6 C5 112.6(4) . . ?
N2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N3 C9 C11 108.5(4) . . ?
N3 C9 C10 110.3(4) . . ?
N3 C9 C12 107.9(4) . . ?
C11 C9 C10 109.3(4) . . ?
C11 C9 C12 110.6(4) . . ?
C12 C9 C10 110.4(5) . . ?
O2 C8 C7 110.2(4) . . ?
O2 C8 H8A 109.6 . . ?
O2 C8 H8B 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N1 C1 C2 108.1(4) . . ?
N1 C1 C4 107.7(4) . . ?
N1 C1 C3 108.9(5) . . ?
C2 C1 C3 110.2(5) . . ?
C4 C1 C2 110.8(5) . . ?
C4 C1 C3 111.0(5) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.3(5) . . ?
C17 C18 H18 119.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C15 C16 H16 121.2 . . ?
C15 C16 C17 117.5(5) . . ?
C17 C16 H16 121.2 . . ?
C18 C17 C16 121.9(5) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C19 C24 D24 118.2 . . ?
C19 C24 C23 123.6(11) . . ?
C23 C24 D24 118.2 . . ?
C24 C19 D19 119.6 . . ?
C20 C19 C24 120.9(11) . . ?
C20 C19 D19 119.6 . . ?
C22 C21 D21 119.9 . . ?
C20 C21 D21 119.9 . . ?
C20 C21 C22 120.2(10) . . ?
C24 C23 D23 122.1 . . ?
C24 C23 C22 115.7(9) . . ?
C22 C23 D23 122.1 . . ?
C21 C22 C23 115.5(9) . . ?
C21 C22 D22 122.3 . . ?
C23 C22 D22 122.3 . . ?
C19 C20 C21 124.0(11) . . ?
C19 C20 D20 118.0 . . ?
C21 C20 D20 118.0 . . ?

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
Se2 P2 O2 C8 -11.5(4) . . . . ?
Se2 P2 N3 P1 -118.88(14) . . . 3_666 ?
Se2 P2 N3 C9 40.6(4) . . . . ?
Se1 P1 O1 C5 173.6(3) . . . . ?
Se1 P1 N1 P2 117.83(14) . . . 3_666 ?
Se1 P1 N1 C1 -47.2(5) . . . . ?
P2 P1 O1 C5 -6.2(4) 3_666 . . . ?
P2 P1 N1 C1 -165.0(5) 3_666 . . . ?
P2 O2 C8 C7 106.2(4) . . . . ?
P2 N1 C1 C2 41.7(7) 3_666 . . . ?
P2 N1 C1 C4 161.5(4) 3_666 . . . ?
P2 N1 C1 C3 -78.0(6) 3_666 . . . ?
P2 N3 C9 C11 167.1(3) . . . . ?
P2 N3 C9 C10 -73.3(5) . . . . ?
P2 N3 C9 C12 47.3(5) . . . . ?
P1 P2 O2 C8 169.2(3) 3_666 . . . ?
P1 P2 N3 C9 159.5(5) 3_666 . . . ?
P1 O1 C5 C6 98.2(4) . . . . ?
P1 N1 C1 C2 -158.7(4) . . . . ?
P1 N1 C1 C4 -38.9(6) . . . . ?
P1 N1 C1 C3 81.6(6) . . . . ?
P1 N3 C9 C11 -40.2(6) 3_666 . . . ?
P1 N3 C9 C10 79.4(5) 3_666 . . . ?
P1 N3 C9 C12 -160.0(4) 3_666 . . . ?
O2 P2 N3 P1 108.77(19) . . . 3_666 ?
O2 P2 N3 C9 -91.7(4) . . . . ?
O1 P1 N1 P2 -114.39(19) . . . 3_666 ?
O1 P1 N1 C1 80.6(4) . . . . ?
O1 C5 C6 N2 168.7(4) . . . . ?
N2 C7 C8 O2 177.4(4) . . . . ?
N2 C13 C14 C15 179.6(4) . . . . ?
N2 C13 C18 C17 -179.9(6) . . . . ?
N1 P2 O2 C8 -147.0(3) 3_666 . . . ?
N1 P2 N3 P1 5.25(18) 3_666 . . 3_666 ?
N1 P2 N3 C9 164.8(4) 3_666 . . . ?
N1 P1 O1 C5 38.4(4) . . . . ?
N3 P2 O2 C8 124.3(3) . . . . ?
N3 P1 O1 C5 -51.7(4) 3_666 . . . ?
N3 P1 N1 P2 -5.24(18) 3_666 . . 3_666 ?
N3 P1 N1 C1 -170.3(5) 3_666 . . . ?
C7 N2 C13 C14 0.1(7) . . . . ?
C7 N2 C13 C18 -179.8(5) . . . . ?
C7 N2 C6 C5 101.7(5) . . . . ?
C13 N2 C7 C8 87.4(5) . . . . ?
C13 N2 C6 C5 -91.5(5) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C13 C18 C17 C16 0.5(11) . . . . ?
C14 C13 C18 C17 0.2(8) . . . . ?
C14 C15 C16 C17 0.7(10) . . . . ?
C6 N2 C7 C8 -106.0(5) . . . . ?
C6 N2 C13 C14 -166.3(4) . . . . ?
C6 N2 C13 C18 13.8(7) . . . . ?
C15 C16 C17 C18 -1.0(11) . . . . ?
C18 C13 C14 C15 -0.5(7) . . . . ?
C24 C19 C20 C21 0.3(14) . . . . ?
C24 C23 C22 C21 -2.6(10) . . . . ?
C19 C24 C23 C22 -1.1(12) . . . . ?
C23 C24 C19 C20 2.5(13) . . . . ?
C22 C21 C20 C19 -4.4(13) . . . . ?
C20 C21 C22 C23 5.3(11) . . . . ?

_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
;
####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2403426'
loop_
_audit_author_name
_audit_author_address
'manu goyal'
;IISER Mohali
India
;
_audit_update_record             
;
2024-12-20 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C7 H5 Cl O2), 2(C13 H29 N3 O4 P2), 2(C4 H8 O)'
_chemical_formula_sum            'C48 H84 Cl2 N6 O14 P4'
_chemical_formula_weight         1163.99
_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'
Cl Cl 0.1484 0.1585 '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                   14.2255(7)
_cell_length_b                   15.0529(7)
_cell_length_c                   15.8213(8)
_cell_angle_alpha                94.818(4)
_cell_angle_beta                 99.230(4)
_cell_angle_gamma                115.342(4)
_cell_volume                     2977.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6305
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      24.5240
_cell_measurement_theta_min      2.6460
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0595
_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       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36012
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.054
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_min         2.648
_diffrn_ambient_temperature      99.99(10)
_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    -69.00 118.20   0.30   10.00    --   29.89  54.00  63.00  624
  2  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00-150.00  624
  3  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00   0.00  624
  4  ω    -64.00 118.10   0.30   10.00    --   29.89  54.00 -60.00  607
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'compound 3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7499
_reflns_number_total             10511
_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 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         10511
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0716
_refine_ls_restrained_S_all      1.053
_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)+(0.1304P)²+3.5108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.2351
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C34-C32
 1.45 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30) = Uanis(C31) = Uanis(C32) =
Uanis(C34)
Uanis(O10) = Uanis(O9)
Uanis(O15) = Uanis(O49)
3. Others
 Sof(H31C)=Sof(H31D)=Sof(H34C)=Sof(H34D)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(O49)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=1-FVAR(1)
 Sof(H31A)=Sof(H31B)=Sof(H34A)=Sof(H34B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(O15)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C18(H18A,H18B), C19(H19A,
 H19B), C21(H21A,H21B), C22(H22A,H22B), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C30(H30A,H30B), C31(H31C,H31D), C31(H31A,H31B), C34(H34A,H34B),
  C34(H34C,H34D), C32(H32A,H32B), C33(H33A,H33B), C16(H16A,H16B), C49(H49A,H49B)
4.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C44(H44), C45(H45), C48(H48), C36(H36), C37(H37), C38(H38), C41(H41)
4.c Tetrahedral OH refined with riding coordinates:
 O10(H10), O12(H12)
4.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C),
 C50(H50A,H50B,H50C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1 Cl 0.16867(10) -0.14764(8) 0.40538(8) 0.0511(3) Uani 1 1 d . . . . .
O9 O 0.3549(2) 0.3187(2) 0.42339(18) 0.0387(5) Uani 1 1 d . . . . .
O10 O 0.3394(2) 0.2315(2) 0.53324(19) 0.0387(5) Uani 1 1 d . . . . .
H10 H 0.3600 0.2875 0.5640 0.058 Uiso 1 1 calc R U . . .
C42 C 0.2031(3) -0.0363(3) 0.3643(3) 0.0346(9) Uani 1 1 d . . . . .
C43 C 0.1916(4) -0.0394(3) 0.2753(3) 0.0431(11) Uani 1 1 d . . . . .
H43 H 0.1642 -0.1010 0.2367 0.052 Uiso 1 1 calc R U . . .
C44 C 0.2213(4) 0.0504(3) 0.2441(3) 0.0442(11) Uani 1 1 d . . . . .
H44 H 0.2137 0.0500 0.1833 0.053 Uiso 1 1 calc R U . . .
C45 C 0.2617(3) 0.1404(3) 0.3004(3) 0.0374(9) Uani 1 1 d . . . . .
H45 H 0.2812 0.2009 0.2779 0.045 Uiso 1 1 calc R U . . .
C46 C 0.2737(3) 0.1421(3) 0.3897(3) 0.0303(8) Uani 1 1 d . . . . .
C47 C 0.3263(3) 0.2398(3) 0.4526(2) 0.0306(8) Uani 1 1 d . . . . .
C48 C 0.2434(3) 0.0523(3) 0.4209(3) 0.0305(8) Uani 1 1 d . . . . .
H48 H 0.2506 0.0522 0.4816 0.037 Uiso 1 1 calc R U . . .
Cl2 Cl 0.45616(10) 0.12332(8) 0.09071(8) 0.0506(3) Uani 1 1 d . . . . .
O11 O 0.1012(2) -0.3234(2) -0.02427(18) 0.0391(7) Uani 1 1 d . . . . .
O12 O 0.1569(2) -0.2295(2) 0.10846(18) 0.0371(7) Uani 1 1 d . . . . .
H12 H 0.1458 -0.2825 0.1280 0.056 Uiso 1 1 calc R U . . .
C35 C 0.3645(3) 0.0150(3) 0.0172(3) 0.0378(10) Uani 1 1 d . . . . .
C36 C 0.3618(4) 0.0132(3) -0.0709(3) 0.0497(12) Uani 1 1 d . . . . .
H36 H 0.4079 0.0693 -0.0922 0.060 Uiso 1 1 calc R U . . .
C37 C 0.2880(4) -0.0751(3) -0.1271(3) 0.0533(13) Uani 1 1 d . . . . .
H37 H 0.2831 -0.0785 -0.1879 0.064 Uiso 1 1 calc R U . . .
C38 C 0.2227(4) -0.1568(3) -0.0959(3) 0.0419(10) Uani 1 1 d . . . . .
H38 H 0.1748 -0.2163 -0.1353 0.050 Uiso 1 1 calc R U . . .
C39 C 0.2260(3) -0.1532(3) -0.0069(2) 0.0295(8) Uani 1 1 d . . . . .
C40 C 0.1544(3) -0.2436(3) 0.0281(3) 0.0299(8) Uani 1 1 d . . . . .
C41 C 0.2987(3) -0.0658(3) 0.0503(3) 0.0313(9) Uani 1 1 d . . . . .
H41 H 0.3028 -0.0618 0.1111 0.038 Uiso 1 1 calc R U . . .
P1 P -0.21495(7) 0.61430(7) 0.07539(6) 0.0247(2) Uani 1 1 d . . . . .
P2 P 0.27692(7) 0.45316(7) 0.08135(6) 0.0246(2) Uani 1 1 d . . . . .
O3 O -0.2582(2) 0.6586(2) 0.13514(16) 0.0308(6) Uani 1 1 d . . . . .
O1 O -0.1107(2) 0.60900(19) 0.12248(15) 0.0274(6) Uani 1 1 d . . . . .
O2 O 0.21227(19) 0.49634(19) 0.12947(15) 0.0267(6) Uani 1 1 d . . . . .
O4 O 0.3689(2) 0.4625(2) 0.14485(16) 0.0316(6) Uani 1 1 d . . . . .
N1 N -0.1946(2) 0.6563(2) -0.01796(19) 0.0248(7) Uani 1 1 d . . . . .
N3 N 0.0947(2) 0.6176(2) 0.19050(18) 0.0241(6) Uani 1 1 d . . . . .
N2 N 0.2898(2) 0.4970(2) -0.01208(19) 0.0254(7) Uani 1 1 d . . . . .
C1 C -0.1541(3) 0.7600(3) -0.0381(2) 0.0291(8) Uani 1 1 d . . . . .
C2 C -0.2447(4) 0.7900(3) -0.0495(3) 0.0420(10) Uani 1 1 d . . . . .
H2A H -0.3014 0.7454 -0.0990 0.063 Uiso 1 1 calc R U . . .
H2B H -0.2176 0.8588 -0.0602 0.063 Uiso 1 1 calc R U . . .
H2C H -0.2730 0.7849 0.0034 0.063 Uiso 1 1 calc R U . . .
C3 C -0.0634(3) 0.8301(3) 0.0386(3) 0.0359(9) Uani 1 1 d . . . . .
H3A H -0.0915 0.8289 0.0914 0.054 Uiso 1 1 calc R U . . .
H3B H -0.0332 0.8981 0.0260 0.054 Uiso 1 1 calc R U . . .
H3C H -0.0078 0.8077 0.0474 0.054 Uiso 1 1 calc R U . . .
C4 C -0.1118(4) 0.7605(3) -0.1203(3) 0.0393(10) Uani 1 1 d . . . . .
H4A H -0.0568 0.7373 -0.1118 0.059 Uiso 1 1 calc R U . . .
H4B H -0.0810 0.8284 -0.1333 0.059 Uiso 1 1 calc R U . . .
H4C H -0.1702 0.7160 -0.1688 0.059 Uiso 1 1 calc R U . . .
C5 C -0.0481(3) 0.6688(3) 0.2075(2) 0.0268(8) Uani 1 1 d . . . . .
H5A H -0.0960 0.6712 0.2457 0.032 Uiso 1 1 calc R U . . .
H5B H -0.0015 0.7379 0.2011 0.032 Uiso 1 1 calc R U . . .
C6 C 0.0181(3) 0.6210(3) 0.2462(2) 0.0265(8) Uani 1 1 d . . . . .
H6A H -0.0295 0.5522 0.2525 0.032 Uiso 1 1 calc R U . . .
H6B H 0.0593 0.6588 0.3048 0.032 Uiso 1 1 calc R U . . .
C7 C 0.2054(3) 0.6558(3) 0.2436(2) 0.0309(9) Uani 1 1 d . . . . .
H7A H 0.2265 0.7209 0.2785 0.046 Uiso 1 1 calc R U . . .
H7B H 0.2546 0.6626 0.2050 0.046 Uiso 1 1 calc R U . . .
H7C H 0.2076 0.6088 0.2823 0.046 Uiso 1 1 calc R U . . .
C8 C 0.0532(3) 0.5144(3) 0.1411(2) 0.0280(8) Uani 1 1 d . . . . .
H8A H -0.0197 0.4941 0.1070 0.034 Uiso 1 1 calc R U . . .
H8B H 0.0478 0.4683 0.1832 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1200(3) 0.5025(3) 0.0800(2) 0.0271(8) Uani 1 1 d . . . . .
H9A H 0.0769 0.4412 0.0362 0.033 Uiso 1 1 calc R U . . .
H9B H 0.1441 0.5602 0.0491 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3581(3) 0.5968(3) -0.0331(2) 0.0277(8) Uani 1 1 d . . . . .
C11 C 0.2937(3) 0.6167(3) -0.1097(3) 0.0340(9) Uani 1 1 d . . . . .
H11A H 0.3360 0.6832 -0.1222 0.051 Uiso 1 1 calc R U . . .
H11B H 0.2279 0.6131 -0.0950 0.051 Uiso 1 1 calc R U . . .
H11C H 0.2758 0.5665 -0.1609 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4578(3) 0.5951(3) -0.0552(3) 0.0433(11) Uani 1 1 d . . . . .
H12A H 0.4372 0.5409 -0.1038 0.065 Uiso 1 1 calc R U . . .
H12B H 0.4987 0.5844 -0.0045 0.065 Uiso 1 1 calc R U . . .
H12C H 0.5018 0.6589 -0.0716 0.065 Uiso 1 1 calc R U . . .
C13 C 0.3890(4) 0.6760(3) 0.0470(3) 0.0409(10) Uani 1 1 d . . . . .
H13A H 0.4337 0.7419 0.0345 0.061 Uiso 1 1 calc R U . . .
H13B H 0.4285 0.6615 0.0960 0.061 Uiso 1 1 calc R U . . .
H13C H 0.3244 0.6754 0.0617 0.061 Uiso 1 1 calc R U . . .
P3 P 0.24472(8) 0.58246(8) 0.47247(6) 0.0270(3) Uani 1 1 d . . . . .
P4 P 0.76430(7) 0.50210(7) 0.40020(6) 0.0243(2) Uani 1 1 d . . . . .
O7 O 0.1840(2) 0.6327(2) 0.43485(18) 0.0374(7) Uani 1 1 d . . . . .
O6 O 0.3276(2) 0.58698(19) 0.41494(16) 0.0273(6) Uani 1 1 d . . . . .
O5 O 0.6805(2) 0.54465(19) 0.37942(16) 0.0280(6) Uani 1 1 d . . . . .
O8 O 0.8320(2) 0.5187(2) 0.33654(16) 0.0303(6) Uani 1 1 d . . . . .
N4 N 0.1816(2) 0.4672(2) 0.49317(19) 0.0268(7) Uani 1 1 d . . . . .
N6 N 0.5279(2) 0.6300(2) 0.33966(19) 0.0268(7) Uani 1 1 d . . . . .
N5 N 0.6959(2) 0.3883(2) 0.42236(19) 0.0264(7) Uani 1 1 d . . . . .
C14 C 0.0931(3) 0.3738(3) 0.4380(2) 0.0335(9) Uani 1 1 d . . . . .
C15 C -0.0086(4) 0.3850(4) 0.4246(4) 0.0634(16) Uani 1 1 d . . . . .
H15A H -0.0283 0.3910 0.4806 0.095 Uiso 1 1 calc R U . . .
H15B H -0.0659 0.3263 0.3852 0.095 Uiso 1 1 calc R U . . .
H15C H 0.0023 0.4450 0.3992 0.095 Uiso 1 1 calc R U . . .
C50 C 0.1246(4) 0.3585(4) 0.3516(3) 0.0441(11) Uani 1 1 d . . . . .
H50A H 0.1338 0.4154 0.3220 0.066 Uiso 1 1 calc R U . . .
H50B H 0.0685 0.2971 0.3147 0.066 Uiso 1 1 calc R U . . .
H50C H 0.1917 0.3533 0.3629 0.066 Uiso 1 1 calc R U . . .
C17 C 0.0842(4) 0.2868(3) 0.4852(3) 0.0477(12) Uani 1 1 d . . . . .
H17A H 0.1515 0.2820 0.4927 0.072 Uiso 1 1 calc R U . . .
H17B H 0.0264 0.2246 0.4509 0.072 Uiso 1 1 calc R U . . .
H17C H 0.0690 0.2981 0.5423 0.072 Uiso 1 1 calc R U . . .
C18 C 0.4058(3) 0.5494(3) 0.4402(2) 0.0237(7) Uani 1 1 d . . . . .
H18A H 0.3711 0.4853 0.4609 0.028 Uiso 1 1 calc R U . . .
H18B H 0.4638 0.5976 0.4883 0.028 Uiso 1 1 calc R U . . .
C19 C 0.4517(3) 0.5345(3) 0.3632(2) 0.0250(8) Uani 1 1 d . . . . .
H19A H 0.4892 0.4934 0.3764 0.030 Uiso 1 1 calc R U . . .
H19B H 0.3923 0.4968 0.3123 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4703(3) 0.6842(3) 0.2990(3) 0.0328(9) Uani 1 1 d . . . . .
H20A H 0.4127 0.6391 0.2503 0.049 Uiso 1 1 calc R U . . .
H20B H 0.5202 0.7415 0.2779 0.049 Uiso 1 1 calc R U . . .
H20C H 0.4402 0.7076 0.3424 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5897(3) 0.6087(3) 0.2778(2) 0.0286(8) Uani 1 1 d . . . . .
H21A H 0.5472 0.5398 0.2451 0.034 Uiso 1 1 calc R U . . .
H21B H 0.6009 0.6550 0.2353 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6953(3) 0.6199(3) 0.3240(2) 0.0300(8) Uani 1 1 d . . . . .
H22A H 0.7360 0.6126 0.2810 0.036 Uiso 1 1 calc R U . . .
H22B H 0.7365 0.6872 0.3597 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6243(3) 0.2907(3) 0.3640(2) 0.0292(8) Uani 1 1 d . . . . .
C24 C 0.5433(3) 0.3061(3) 0.2989(3) 0.0384(10) Uani 1 1 d . . . . .
H24A H 0.4943 0.2425 0.2610 0.058 Uiso 1 1 calc R U . . .
H24B H 0.5808 0.3547 0.2636 0.058 Uiso 1 1 calc R U . . .
H24C H 0.5030 0.3310 0.3302 0.058 Uiso 1 1 calc R U . . .
C25 C 0.5679(4) 0.2162(3) 0.4217(3) 0.0416(10) Uani 1 1 d . . . . .
H25A H 0.5263 0.2407 0.4518 0.062 Uiso 1 1 calc R U . . .
H25B H 0.6213 0.2094 0.4646 0.062 Uiso 1 1 calc R U . . .
H25C H 0.5203 0.1512 0.3854 0.062 Uiso 1 1 calc R U . . .
C26 C 0.6914(3) 0.2551(3) 0.3181(3) 0.0393(10) Uani 1 1 d . . . . .
H26A H 0.6444 0.1950 0.2751 0.059 Uiso 1 1 calc R U . . .
H26B H 0.7378 0.2398 0.3608 0.059 Uiso 1 1 calc R U . . .
H26C H 0.7351 0.3076 0.2887 0.059 Uiso 1 1 calc R U . . .
O13 O 0.5619(3) 0.9187(3) 0.2631(2) 0.0670(11) Uani 1 1 d . . . . .
C27 C 0.4670(5) 0.9301(5) 0.2607(4) 0.0748(7) Uani 1 1 d . . . . .
H27A H 0.4069 0.8772 0.2169 0.090 Uiso 1 1 calc R U . . .
H27B H 0.4773 0.9959 0.2461 0.090 Uiso 1 1 calc R U . . .
C28 C 0.4453(5) 0.9216(5) 0.3535(4) 0.0748(7) Uani 1 1 d . . . . .
H28A H 0.4176 0.9684 0.3723 0.090 Uiso 1 1 calc R U . . .
H28B H 0.3943 0.8528 0.3569 0.090 Uiso 1 1 calc R U . . .
C29 C 0.5559(5) 0.9500(5) 0.4074(4) 0.0748(7) Uani 1 1 d . . . . .
H29A H 0.5798 1.0105 0.4512 0.090 Uiso 1 1 calc R U . . .
H29B H 0.5554 0.8950 0.4380 0.090 Uiso 1 1 calc R U . . .
C30 C 0.6280(5) 0.9690(5) 0.3458(4) 0.0748(7) Uani 1 1 d . . . . .
H30A H 0.6671 1.0414 0.3456 0.090 Uiso 1 1 calc R U . . .
H30B H 0.6803 0.9430 0.3621 0.090 Uiso 1 1 calc R U . . .
C31 C 0.9071(5) 0.9887(5) 0.2510(4) 0.0748(7) Uani 1 1 d . . . . .
H31C H 0.9022 1.0459 0.2275 0.090 Uiso 0.471(7) 1 calc R U P A 4
H31D H 0.9591 0.9734 0.2260 0.090 Uiso 0.471(7) 1 calc R U P A 4
H31A H 0.9758 1.0082 0.2329 0.090 Uiso 0.529(7) 1 calc R U P A 3
H31B H 0.8534 0.9847 0.2006 0.090 Uiso 0.529(7) 1 calc R U P A 3
C34 C 0.8935(5) 0.9094(5) 0.3729(5) 0.0748(7) Uani 1 1 d D . . . .
H34A H 0.9465 0.8872 0.3981 0.090 Uiso 0.529(7) 1 calc R U P A 3
H34B H 0.8272 0.8738 0.3935 0.090 Uiso 0.529(7) 1 calc R U P A 3
H34C H 0.8828 0.9116 0.4331 0.090 Uiso 0.471(7) 1 calc R U P A 4
H34D H 0.9406 0.8775 0.3665 0.090 Uiso 0.471(7) 1 calc R U P A 4
C32 C 0.9377(13) 1.0100(10) 0.3500(11) 0.0748(7) Uani 0.471(7) 1 d D . P A 4
H32A H 1.0161 1.0455 0.3711 0.090 Uiso 0.471(7) 1 calc R U P A 4
H32B H 0.9055 1.0502 0.3743 0.090 Uiso 0.471(7) 1 calc R U P A 4
C33 C 0.9363(12) 1.0201(8) 0.3985(8) 0.080(4) Uani 0.529(7) 1 d . . P A 3
H33A H 0.8989 1.0352 0.4410 0.096 Uiso 0.529(7) 1 calc R U P A 3
H33B H 1.0134 1.0506 0.4252 0.096 Uiso 0.529(7) 1 calc R U P A 3
O49 O 0.7880(13) 0.8552(10) 0.3074(8) 0.131(4) Uani 0.471(7) 1 d . . P A 4
C16 C 0.7989(13) 0.8984(11) 0.2323(10) 0.077(4) Uani 0.471(7) 1 d . . P A 4
H16A H 0.7418 0.9188 0.2163 0.092 Uiso 0.471(7) 1 calc R U P A 4
H16B H 0.7935 0.8498 0.1833 0.092 Uiso 0.471(7) 1 calc R U P A 4
O15 O 0.8727(14) 0.8902(9) 0.2798(8) 0.131(4) Uani 0.529(7) 1 d . . P A 3
C49 C 0.9184(8) 1.0592(7) 0.3196(6) 0.053(3) Uani 0.529(7) 1 d . . P A 3
H49A H 0.8531 1.0688 0.3143 0.064 Uiso 0.529(7) 1 calc R U P A 3
H49B H 0.9796 1.1241 0.3202 0.064 Uiso 0.529(7) 1 calc R U P A 3


_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
Cl1 C42 1.748(4) . ?
O9 C47 1.235(5) . ?
O10 H10 0.8400 . ?
O10 C47 1.284(5) . ?
C42 C43 1.385(6) . ?
C42 C48 1.374(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(6) . ?
C46 C47 1.512(5) . ?
C46 C48 1.393(5) . ?
C48 H48 0.9500 . ?
Cl2 C35 1.757(4) . ?
O11 C40 1.247(5) . ?
O12 H12 0.8400 . ?
O12 C40 1.263(5) . ?
C35 C36 1.385(6) . ?
C35 C41 1.385(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.402(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(6) . ?
C39 C40 1.522(5) . ?
C39 C41 1.398(5) . ?
C41 H41 0.9500 . ?
P1 P2 2.4631(13) 2_565 ?
P1 O3 1.466(3) . ?
P1 O1 1.587(3) . ?
P1 N1 1.674(3) . ?
P1 N2 1.671(3) 2_565 ?
P2 P1 2.4632(13) 2_565 ?
P2 O2 1.582(2) . ?
P2 O4 1.462(3) . ?
P2 N1 1.669(3) 2_565 ?
P2 N2 1.674(3) . ?
O1 C5 1.463(4) . ?
O2 C9 1.459(4) . ?
N1 P2 1.669(3) 2_565 ?
N1 C1 1.498(5) . ?
N3 C6 1.520(4) . ?
N3 C7 1.496(5) . ?
N3 C8 1.495(5) . ?
N2 P1 1.671(3) 2_565 ?
N2 C10 1.499(5) . ?
C1 C2 1.526(6) . ?
C1 C3 1.540(5) . ?
C1 C4 1.517(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.500(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.511(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.529(5) . ?
C10 C12 1.525(5) . ?
C10 C13 1.530(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
P3 P4 2.4634(13) 2_666 ?
P3 O7 1.464(3) . ?
P3 O6 1.584(2) . ?
P3 N4 1.668(3) . ?
P3 N5 1.668(3) 2_666 ?
P4 P3 2.4634(13) 2_666 ?
P4 O5 1.582(3) . ?
P4 O8 1.467(3) . ?
P4 N4 1.673(3) 2_666 ?
P4 N5 1.670(3) . ?
O6 C18 1.466(4) . ?
O5 C22 1.455(4) . ?
N4 P4 1.673(3) 2_666 ?
N4 C14 1.500(5) . ?
N6 C19 1.505(5) . ?
N6 C20 1.499(5) . ?
N6 C21 1.516(4) . ?
N5 P3 1.668(3) 2_666 ?
N5 C23 1.495(5) . ?
C14 C15 1.511(6) . ?
C14 C50 1.535(5) . ?
C14 C17 1.531(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.515(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.492(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.527(5) . ?
C23 C25 1.539(5) . ?
C23 C26 1.524(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O13 C27 1.426(7) . ?
O13 C30 1.414(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.553(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.523(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.483(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.524(18) . ?
C31 C16 1.516(17) . ?
C31 O15 1.486(13) . ?
C31 C49 1.391(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 C32 1.472(13) . ?
C34 C33 1.499(13) . ?
C34 O49 1.518(16) . ?
C34 O15 1.434(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C49 1.456(16) . ?
O49 C16 1.401(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?

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
C47 O10 H10 109.5 . . ?
C43 C42 Cl1 119.0(3) . . ?
C48 C42 Cl1 119.4(3) . . ?
C48 C42 C43 121.7(4) . . ?
C42 C43 H43 121.0 . . ?
C42 C43 C44 118.0(4) . . ?
C44 C43 H43 121.0 . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.1(4) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.1(4) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 121.0(4) . . ?
C45 C46 C48 118.9(4) . . ?
C48 C46 C47 120.0(3) . . ?
O9 C47 O10 126.1(4) . . ?
O9 C47 C46 118.9(3) . . ?
O10 C47 C46 114.9(3) . . ?
C42 C48 C46 120.3(4) . . ?
C42 C48 H48 119.8 . . ?
C46 C48 H48 119.8 . . ?
C40 O12 H12 109.5 . . ?
C36 C35 Cl2 119.0(3) . . ?
C41 C35 Cl2 118.2(3) . . ?
C41 C35 C36 122.8(4) . . ?
C35 C36 H36 121.5 . . ?
C35 C36 C37 117.0(4) . . ?
C37 C36 H36 121.5 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(4) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.7(4) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 121.0(4) . . ?
C38 C39 C41 118.9(4) . . ?
C41 C39 C40 120.1(3) . . ?
O11 C40 O12 126.9(4) . . ?
O11 C40 C39 117.4(3) . . ?
O12 C40 C39 115.7(3) . . ?
C35 C41 C39 119.2(4) . . ?
C35 C41 H41 120.4 . . ?
C39 C41 H41 120.4 . . ?
O3 P1 P2 131.36(12) . 2_565 ?
O3 P1 O1 112.58(14) . . ?
O3 P1 N1 119.96(16) . . ?
O3 P1 N2 121.86(16) . 2_565 ?
O1 P1 P2 116.06(10) . 2_565 ?
O1 P1 N1 108.57(15) . . ?
O1 P1 N2 105.34(15) . 2_565 ?
N1 P1 P2 42.48(11) . 2_565 ?
N2 P1 P2 42.61(10) 2_565 2_565 ?
N2 P1 N1 84.94(15) 2_565 . ?
O2 P2 P1 120.04(10) . 2_565 ?
O2 P2 N1 110.53(14) . 2_565 ?
O2 P2 N2 108.94(15) . . ?
O4 P2 P1 131.53(12) . 2_565 ?
O4 P2 O2 108.44(15) . . ?
O4 P2 N1 120.18(16) . 2_565 ?
O4 P2 N2 121.81(16) . . ?
N1 P2 P1 42.62(10) 2_565 2_565 ?
N1 P2 N2 85.01(15) 2_565 . ?
N2 P2 P1 42.54(11) . 2_565 ?
C5 O1 P1 122.2(2) . . ?
C9 O2 P2 120.0(2) . . ?
P2 N1 P1 94.90(16) 2_565 . ?
C1 N1 P1 130.8(2) . . ?
C1 N1 P2 130.3(2) . 2_565 ?
C7 N3 C6 111.5(3) . . ?
C8 N3 C6 109.8(3) . . ?
C8 N3 C7 112.7(3) . . ?
P1 N2 P2 94.85(16) 2_565 . ?
C10 N2 P1 131.4(2) . 2_565 ?
C10 N2 P2 133.1(2) . . ?
N1 C1 C2 109.3(3) . . ?
N1 C1 C3 107.7(3) . . ?
N1 C1 C4 107.7(3) . . ?
C2 C1 C3 110.3(3) . . ?
C4 C1 C2 111.6(3) . . ?
C4 C1 C3 110.1(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 H5A 110.2 . . ?
O1 C5 H5B 110.2 . . ?
O1 C5 C6 107.8(3) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
N3 C6 H6A 109.2 . . ?
N3 C6 H6B 109.2 . . ?
C5 C6 N3 112.0(3) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 108.5 . . ?
N3 C8 H8B 108.5 . . ?
N3 C8 C9 114.9(3) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
O2 C9 C8 109.5(3) . . ?
O2 C9 H9A 109.8 . . ?
O2 C9 H9B 109.8 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C11 108.5(3) . . ?
N2 C10 C12 108.6(3) . . ?
N2 C10 C13 108.2(3) . . ?
C11 C10 C13 110.2(3) . . ?
C12 C10 C11 111.3(3) . . ?
C12 C10 C13 110.0(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O7 P3 P4 131.83(12) . 2_666 ?
O7 P3 O6 108.46(15) . . ?
O7 P3 N4 120.29(17) . . ?
O7 P3 N5 121.35(17) . 2_666 ?
O6 P3 P4 119.71(10) . 2_666 ?
O6 P3 N4 109.91(15) . . ?
O6 P3 N5 109.96(15) . 2_666 ?
N4 P3 P4 42.58(11) . 2_666 ?
N4 P3 N5 84.95(15) . 2_666 ?
N5 P3 P4 42.46(11) 2_666 2_666 ?
O5 P4 P3 115.93(10) . 2_666 ?
O5 P4 N4 109.07(15) . 2_666 ?
O5 P4 N5 105.59(15) . . ?
O8 P4 P3 131.91(12) . 2_666 ?
O8 P4 O5 112.14(14) . . ?
O8 P4 N4 120.57(16) . 2_666 ?
O8 P4 N5 121.28(16) . . ?
N4 P4 P3 42.40(11) 2_666 2_666 ?
N5 P4 P3 42.42(11) . 2_666 ?
N5 P4 N4 84.73(15) . 2_666 ?
C18 O6 P3 121.2(2) . . ?
C22 O5 P4 121.5(2) . . ?
P3 N4 P4 95.02(16) . 2_666 ?
C14 N4 P3 131.6(3) . . ?
C14 N4 P4 132.6(3) . 2_666 ?
C19 N6 C21 110.4(3) . . ?
C20 N6 C19 111.2(3) . . ?
C20 N6 C21 109.6(3) . . ?
P3 N5 P4 95.11(16) 2_666 . ?
C23 N5 P3 132.4(3) . 2_666 ?
C23 N5 P4 131.3(2) . . ?
N4 C14 C15 108.9(3) . . ?
N4 C14 C50 107.9(3) . . ?
N4 C14 C17 107.5(3) . . ?
C15 C14 C50 111.7(4) . . ?
C15 C14 C17 111.9(4) . . ?
C17 C14 C50 108.7(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C50 H50A 109.5 . . ?
C14 C50 H50B 109.5 . . ?
C14 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 H18A 109.7 . . ?
O6 C18 H18B 109.7 . . ?
O6 C18 C19 109.9(3) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
N6 C19 C18 114.2(3) . . ?
N6 C19 H19A 108.7 . . ?
N6 C19 H19B 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.1 . . ?
N6 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 N6 112.3(3) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
O5 C22 C21 110.1(3) . . ?
O5 C22 H22A 109.6 . . ?
O5 C22 H22B 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N5 C23 C24 108.2(3) . . ?
N5 C23 C25 107.3(3) . . ?
N5 C23 C26 109.1(3) . . ?
C24 C23 C25 110.7(3) . . ?
C26 C23 C24 111.2(3) . . ?
C26 C23 C25 110.3(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 O13 C27 105.8(5) . . ?
O13 C27 H27A 110.7 . . ?
O13 C27 H27B 110.7 . . ?
O13 C27 C28 105.2(5) . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
C27 C28 H28A 111.4 . . ?
C27 C28 H28B 111.4 . . ?
H28A C28 H28B 109.3 . . ?
C29 C28 C27 101.8(5) . . ?
C29 C28 H28A 111.4 . . ?
C29 C28 H28B 111.4 . . ?
C28 C29 H29A 110.4 . . ?
C28 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 C28 106.5(5) . . ?
C30 C29 H29A 110.4 . . ?
C30 C29 H29B 110.4 . . ?
O13 C30 C29 106.1(5) . . ?
O13 C30 H30A 110.5 . . ?
O13 C30 H30B 110.5 . . ?
C29 C30 H30A 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
H31C C31 H31D 109.1 . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31C 111.2 . . ?
C32 C31 H31D 111.2 . . ?
C16 C31 H31C 111.2 . . ?
C16 C31 H31D 111.2 . . ?
C16 C31 C32 102.8(9) . . ?
O15 C31 H31A 109.9 . . ?
O15 C31 H31B 109.9 . . ?
C49 C31 H31A 109.9 . . ?
C49 C31 H31B 109.9 . . ?
C49 C31 O15 108.8(7) . . ?
H34A C34 H34B 108.7 . . ?
H34C C34 H34D 109.2 . . ?
C32 C34 H34C 111.2 . . ?
C32 C34 H34D 111.2 . . ?
C32 C34 O49 102.6(9) . . ?
C33 C34 H34A 110.5 . . ?
C33 C34 H34B 110.5 . . ?
O49 C34 H34C 111.2 . . ?
O49 C34 H34D 111.2 . . ?
O15 C34 H34A 110.5 . . ?
O15 C34 H34B 110.5 . . ?
O15 C34 C33 106.0(8) . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
C34 C32 C31 102.8(10) . . ?
C34 C32 H32A 111.2 . . ?
C34 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C34 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.5 . . ?
C49 C33 C34 107.1(9) . . ?
C49 C33 H33A 110.3 . . ?
C49 C33 H33B 110.3 . . ?
C16 O49 C34 107.9(12) . . ?
C31 C16 H16A 110.1 . . ?
C31 C16 H16B 110.1 . . ?
O49 C16 C31 108.0(13) . . ?
O49 C16 H16A 110.1 . . ?
O49 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C34 O15 C31 106.7(8) . . ?
C31 C49 C33 106.1(8) . . ?
C31 C49 H49A 110.5 . . ?
C31 C49 H49B 110.5 . . ?
C33 C49 H49A 110.5 . . ?
C33 C49 H49B 110.5 . . ?
H49A C49 H49B 108.7 . . ?

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
Cl1 C42 C43 C44 -178.9(3) . . . . ?
Cl1 C42 C48 C46 178.5(3) . . . . ?
C42 C43 C44 C45 0.3(7) . . . . ?
C43 C42 C48 C46 0.2(6) . . . . ?
C43 C44 C45 C46 0.3(7) . . . . ?
C44 C45 C46 C47 174.7(4) . . . . ?
C44 C45 C46 C48 -0.7(6) . . . . ?
C45 C46 C47 O9 2.9(6) . . . . ?
C45 C46 C47 O10 -175.3(4) . . . . ?
C45 C46 C48 C42 0.5(6) . . . . ?
C47 C46 C48 C42 -174.9(4) . . . . ?
C48 C42 C43 C44 -0.5(7) . . . . ?
C48 C46 C47 O9 178.2(4) . . . . ?
C48 C46 C47 O10 0.0(5) . . . . ?
Cl2 C35 C36 C37 179.5(4) . . . . ?
Cl2 C35 C41 C39 -179.2(3) . . . . ?
C35 C36 C37 C38 -1.2(8) . . . . ?
C36 C35 C41 C39 -0.1(7) . . . . ?
C36 C37 C38 C39 1.8(8) . . . . ?
C37 C38 C39 C40 -179.6(4) . . . . ?
C37 C38 C39 C41 -1.5(7) . . . . ?
C38 C39 C40 O11 7.1(6) . . . . ?
C38 C39 C40 O12 -173.8(4) . . . . ?
C38 C39 C41 C35 0.6(6) . . . . ?
C40 C39 C41 C35 178.8(4) . . . . ?
C41 C35 C36 C37 0.3(7) . . . . ?
C41 C39 C40 O11 -171.0(4) . . . . ?
C41 C39 C40 O12 8.1(5) . . . . ?
P1 P2 O2 C9 -4.2(3) 2_565 . . . ?
P1 P2 N2 C10 -171.1(4) 2_565 . . . ?
P1 O1 C5 C6 160.1(2) . . . . ?
P1 N1 C1 C2 -80.2(4) . . . . ?
P1 N1 C1 C3 39.7(4) . . . . ?
P1 N1 C1 C4 158.4(3) . . . . ?
P1 N2 C10 C11 48.5(4) 2_565 . . . ?
P1 N2 C10 C12 -72.6(4) 2_565 . . . ?
P1 N2 C10 C13 168.0(3) 2_565 . . . ?
P2 P1 O1 C5 163.0(2) 2_565 . . . ?
P2 P1 N1 C1 158.8(4) 2_565 . . . ?
P2 O2 C9 C8 162.3(2) . . . . ?
P2 N1 C1 C2 71.6(4) 2_565 . . . ?
P2 N1 C1 C3 -168.6(3) 2_565 . . . ?
P2 N1 C1 C4 -49.9(4) 2_565 . . . ?
P2 N2 C10 C11 -143.4(3) . . . . ?
P2 N2 C10 C12 95.5(4) . . . . ?
P2 N2 C10 C13 -23.8(5) . . . . ?
O3 P1 O1 C5 -17.7(3) . . . . ?
O3 P1 N1 P2 -119.99(17) . . . 2_565 ?
O3 P1 N1 C1 38.8(4) . . . . ?
O1 P1 N1 P2 108.62(15) . . . 2_565 ?
O1 P1 N1 C1 -92.6(3) . . . . ?
O1 C5 C6 N3 61.0(4) . . . . ?
O2 P2 N2 P1 -114.12(15) . . . 2_565 ?
O2 P2 N2 C10 74.8(3) . . . . ?
O4 P2 O2 C9 175.9(3) . . . . ?
O4 P2 N2 P1 118.55(17) . . . 2_565 ?
O4 P2 N2 C10 -52.6(4) . . . . ?
N1 P1 O1 C5 117.5(3) . . . . ?
N1 P2 O2 C9 -50.5(3) 2_565 . . . ?
N1 P2 N2 P1 -4.12(15) 2_565 . . 2_565 ?
N1 P2 N2 C10 -175.2(3) 2_565 . . . ?
N3 C8 C9 O2 78.7(4) . . . . ?
N2 P1 O1 C5 -152.7(3) 2_565 . . . ?
N2 P1 N1 P2 4.11(15) 2_565 . . 2_565 ?
N2 P1 N1 C1 162.9(3) 2_565 . . . ?
N2 P2 O2 C9 41.3(3) . . . . ?
C6 N3 C8 C9 177.4(3) . . . . ?
C7 N3 C6 C5 131.0(3) . . . . ?
C7 N3 C8 C9 -57.7(4) . . . . ?
C8 N3 C6 C5 -103.4(3) . . . . ?
P3 P4 O5 C22 161.8(2) 2_666 . . . ?
P3 P4 N5 C23 -168.7(4) 2_666 . . . ?
P3 O6 C18 C19 163.4(2) . . . . ?
P3 N4 C14 C15 -70.2(5) . . . . ?
P3 N4 C14 C50 51.3(5) . . . . ?
P3 N4 C14 C17 168.4(3) . . . . ?
P3 N5 C23 C24 145.0(3) 2_666 . . . ?
P3 N5 C23 C25 25.6(5) 2_666 . . . ?
P3 N5 C23 C26 -93.9(4) 2_666 . . . ?
P4 P3 O6 C18 -5.4(3) 2_666 . . . ?
P4 P3 N4 C14 170.3(4) 2_666 . . . ?
P4 O5 C22 C21 150.1(3) . . . . ?
P4 N4 C14 C15 96.7(4) 2_666 . . . ?
P4 N4 C14 C50 -141.8(3) 2_666 . . . ?
P4 N4 C14 C17 -24.7(5) 2_666 . . . ?
P4 N5 C23 C24 -50.3(4) . . . . ?
P4 N5 C23 C25 -169.7(3) . . . . ?
P4 N5 C23 C26 70.8(4) . . . . ?
O7 P3 O6 C18 175.3(3) . . . . ?
O7 P3 N4 P4 -120.38(17) . . . 2_666 ?
O7 P3 N4 C14 50.0(4) . . . . ?
O6 P3 N4 P4 112.63(15) . . . 2_666 ?
O6 P3 N4 C14 -77.0(4) . . . . ?
O6 C18 C19 N6 73.0(4) . . . . ?
O5 P4 N5 P3 -111.56(15) . . . 2_666 ?
O5 P4 N5 C23 79.7(3) . . . . ?
O8 P4 O5 C22 -19.9(3) . . . . ?
O8 P4 N5 P3 119.59(17) . . . 2_666 ?
O8 P4 N5 C23 -49.1(4) . . . . ?
N4 P3 O6 C18 -51.4(3) . . . . ?
N4 P4 O5 C22 116.2(3) 2_666 . . . ?
N4 P4 N5 P3 -3.21(15) 2_666 . . 2_666 ?
N4 P4 N5 C23 -171.9(3) 2_666 . . . ?
N6 C21 C22 O5 65.4(4) . . . . ?
N5 P3 O6 C18 40.5(3) 2_666 . . . ?
N5 P3 N4 P4 3.21(15) 2_666 . . 2_666 ?
N5 P3 N4 C14 173.6(3) 2_666 . . . ?
N5 P4 O5 C22 -154.0(3) . . . . ?
C19 N6 C21 C22 -95.2(4) . . . . ?
C20 N6 C19 C18 -71.9(4) . . . . ?
C20 N6 C21 C22 141.9(3) . . . . ?
C21 N6 C19 C18 166.2(3) . . . . ?
O13 C27 C28 C29 23.3(6) . . . . ?
C27 O13 C30 C29 37.3(6) . . . . ?
C27 C28 C29 C30 -1.3(7) . . . . ?
C28 C29 C30 O13 -21.3(7) . . . . ?
C30 O13 C27 C28 -38.0(6) . . . . ?
C34 C33 C49 C31 -21.7(12) . . . . ?
C34 O49 C16 C31 -6.3(14) . . . . ?
C32 C31 C16 O49 -17.9(14) . . . . ?
C32 C34 O49 C16 29.0(14) . . . . ?
C33 C34 O15 C31 2.3(14) . . . . ?
O49 C34 C32 C31 -39.1(12) . . . . ?
C16 C31 C32 C34 35.5(12) . . . . ?
O15 C31 C49 C33 23.4(12) . . . . ?
O15 C34 C33 C49 11.6(14) . . . . ?
C49 C31 O15 C34 -16.3(13) . . . . ?

_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
;
