# Supplementary Information (SI) for Polymer Chemistry.
# 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_2
_audit_block_doi                 10.5517/ccdc.csd.cc2nxt6m
_database_code_depnum_ccdc_archive 'CCDC 2470551'
loop_
_audit_author_name
_audit_author_address
'Biao Li'
;Tianjin University
China
;
_audit_update_record             
;
2025-07-07 deposited with the CCDC.	2025-10-22 downloaded from the CCDC.
;
_audit_creation_date             2024-10-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H47 Cl2 N O P V'
_chemical_formula_sum            'C42 H47 Cl2 N O P V'
_chemical_formula_weight         734.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         VPClCHON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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                   11.5612(3)
_cell_length_b                   12.6489(3)
_cell_length_c                   14.3413(4)
_cell_angle_alpha                88.807(2)
_cell_angle_beta                 69.449(2)
_cell_angle_gamma                76.892(2)
_cell_volume                     1908.61(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19806
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.4180
_cell_measurement_theta_min      3.3180
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    4.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23604
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.946
_diffrn_reflns_theta_min         3.298
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00  94.00   0.50    0.05    --   47.90-125.00  30.00   76
  2  ω     42.00 111.00   0.50    0.05    --  106.54-125.00 -30.00  138
  3  ω     38.00  82.00   0.50    0.05    --  106.54-125.00   0.00   88
  4  ω     53.00 111.00   0.50    0.05    --  106.54-125.00 120.00  116
  5  ω     37.00 110.00   0.50    0.05    --  106.54-125.00  90.00  146
  6  ω     43.00 108.00   0.50    0.05    --  106.54-107.00  28.46  130
  7  ω     69.00  99.00   0.50    0.05    --  106.54 -95.00 -30.00   60
  8  ω     74.00 111.00   0.50    0.05    --  106.54-125.00-120.00   74
  9  ω     80.00 105.00   0.50    0.05    --  106.54 -95.00-120.00   50
 10  ω     -8.00  79.00   0.50    0.05    --   47.90 -99.00-150.00  174
 11  ω    -26.00  25.00   0.50    0.05    --   47.90 -19.00  60.00  102
 12  ω     48.00  73.00   0.50    0.05    --  106.54 -61.00 150.00   50
 13  ω     43.00  72.00   0.50    0.05    --  106.54 -61.00  90.00   58
 14  ω     39.00  65.00   0.50    0.05    --  106.54 -61.00   0.00   52
 15  ω     14.00  48.00   0.50    0.05    --   47.90 -41.00-154.00   68
 16  ω     74.00 119.00   0.50    0.05    --   47.90  41.00  -1.00   90
 17  ω    103.00 175.00   0.50    0.05    --  106.54  30.00 120.00  144
 18  ω     99.00 176.00   0.50    0.05    --  106.54  30.00  90.00  154
 19  ω     95.00 177.00   0.50    0.05    --  106.54  41.00  -1.00  164
 20  ω     36.00  70.00   0.50    0.05    --   47.90  41.00  -1.00   68
 21  ω    -22.00  21.00   0.50    0.05    --  -47.90  41.00  -1.00   86
 22  ω    -37.00  -1.00   0.50    0.05    --  -47.90  38.00  60.00   72
 23  ω    -23.00  16.00   0.50    0.05    --  -47.90  19.00 -30.00   78
 24  ω   -101.00 -33.00   0.50    0.05    -- -104.50  77.00 -90.00  136
 25  ω   -100.00 -75.00   0.50    0.05    -- -104.50  77.00-180.00   50
 26  ω    -57.00 -32.00   0.50    0.05    -- -104.50  77.00-180.00   50
 27  ω    -66.00 -40.00   0.50    0.05    -- -104.50  61.00-180.00   52
 28  ω   -174.00 -91.00   0.50    0.05    -- -104.50 -15.00-120.00  166
 29  ω   -106.00 -39.00   0.50    0.05    --  -47.90 -41.00-154.00  134
 30  ω   -122.00 -96.00   0.50    0.05    -- -104.50 -61.00   0.00   52
 31  ω   -166.00-125.00   0.50    0.05    -- -104.50 -61.00   0.00   82
 32  ω   -171.00-126.00   0.50    0.05    -- -104.50 -45.00  90.00   90
 33  ω   -117.00 -92.00   0.50    0.05    -- -104.50 -45.00  90.00   50
 34  ω   -174.00 -92.00   0.50    0.05    -- -104.50 -41.00-154.00  164
 35  ω   -108.00 -54.00   0.50    0.05    -- -104.50 110.00-101.41  108
 36  ω    -75.00 -35.00   0.50    0.05    -- -104.50 125.00 120.00   80
 37  ω   -102.00 -76.00   0.50    0.05    -- -104.50 125.00 120.00   52
 38  ω   -102.00 -45.00   0.50    0.05    -- -104.50 125.00 150.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0807372000
_diffrn_orient_matrix_UB_12      -0.1173955000
_diffrn_orient_matrix_UB_13      -0.0125025000
_diffrn_orient_matrix_UB_21      0.0757729000
_diffrn_orient_matrix_UB_22      0.0350409000
_diffrn_orient_matrix_UB_23      0.0584397000
_diffrn_orient_matrix_UB_31      -0.0957579000
_diffrn_orient_matrix_UB_32      -0.0263411000
_diffrn_orient_matrix_UB_33      0.0982069000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7556
_reflns_number_total             7745
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+0.5731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0882
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C18(H18), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C)
;
_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
V1 V 0.21159(2) 0.06532(2) 0.72863(2) 0.01296(7) Uani 1 1 d . . . . .
Cl1 Cl 0.08631(3) -0.01987(3) 0.84946(3) 0.02583(9) Uani 1 1 d . . . . .
Cl2 Cl 0.26651(3) -0.06890(3) 0.60986(3) 0.02176(9) Uani 1 1 d . . . . .
P1 P 0.11590(3) 0.23699(3) 0.84073(2) 0.01220(8) Uani 1 1 d . . . . .
O1 O 0.19317(9) 0.17264(7) 0.64306(7) 0.01395(18) Uani 1 1 d . . . . .
N1 N 0.34236(11) 0.06380(9) 0.75180(8) 0.0160(2) Uani 1 1 d . . . . .
C1 C 0.45208(13) 0.05839(11) 0.77133(10) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.54225(13) 0.11472(11) 0.71245(10) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.65205(14) 0.10741(13) 0.73385(12) 0.0247(3) Uani 1 1 d . . . . .
H3 H 0.713888 0.144751 0.695558 0.030 Uiso 1 1 calc R U . . .
C4 C 0.67241(15) 0.04602(14) 0.81074(13) 0.0295(3) Uani 1 1 d . . . . .
H4 H 0.747752 0.042012 0.824649 0.035 Uiso 1 1 calc R U . . .
C5 C 0.58336(15) -0.00933(13) 0.86715(12) 0.0279(3) Uani 1 1 d . . . . .
H5 H 0.598872 -0.051079 0.919183 0.034 Uiso 1 1 calc R U . . .
C6 C 0.47212(14) -0.00500(11) 0.84916(11) 0.0216(3) Uani 1 1 d . . . . .
C7 C 0.37532(17) -0.06579(13) 0.90885(12) 0.0286(3) Uani 1 1 d . . . . .
H7A H 0.296132 -0.013737 0.946939 0.043 Uiso 1 1 calc R U . . .
H7B H 0.407803 -0.110596 0.954899 0.043 Uiso 1 1 calc R U . . .
H7C H 0.359002 -0.112589 0.863572 0.043 Uiso 1 1 calc R U . . .
C8 C 0.51966(14) 0.17870(12) 0.62861(11) 0.0216(3) Uani 1 1 d . . . . .
H8A H 0.510896 0.130226 0.580338 0.032 Uiso 1 1 calc R U . . .
H8B H 0.591668 0.211421 0.595506 0.032 Uiso 1 1 calc R U . . .
H8C H 0.441666 0.236211 0.655228 0.032 Uiso 1 1 calc R U . . .
C9 C 0.17725(12) 0.25079(11) 0.93950(10) 0.0152(3) Uani 1 1 d . . . . .
C10 C 0.28485(14) 0.29265(11) 0.92095(11) 0.0194(3) Uani 1 1 d . . . . .
H10 H 0.326302 0.314326 0.856258 0.023 Uiso 1 1 calc R U . . .
C11 C 0.33132(16) 0.30265(13) 0.99663(12) 0.0267(3) Uani 1 1 d . . . . .
H11 H 0.404163 0.331474 0.983450 0.032 Uiso 1 1 calc R U . . .
C12 C 0.27229(16) 0.27096(14) 1.09102(12) 0.0304(4) Uani 1 1 d . . . . .
H12 H 0.302658 0.280367 1.143123 0.037 Uiso 1 1 calc R U . . .
C13 C 0.16868(16) 0.22543(15) 1.10938(11) 0.0311(4) Uani 1 1 d . . . . .
H13 H 0.129352 0.201916 1.173743 0.037 Uiso 1 1 calc R U . . .
C14 C 0.12211(14) 0.21405(13) 1.03384(11) 0.0237(3) Uani 1 1 d . . . . .
H14 H 0.052409 0.181115 1.046427 0.028 Uiso 1 1 calc R U . . .
C15 C 0.18144(12) 0.32309(10) 0.74313(9) 0.0128(2) Uani 1 1 d . . . . .
C16 C 0.20845(11) 0.27503(10) 0.64834(10) 0.0123(2) Uani 1 1 d . . . . .
C17 C 0.24779(12) 0.33157(10) 0.56200(9) 0.0127(2) Uani 1 1 d . . . . .
C18 C 0.27256(12) 0.43256(10) 0.57426(9) 0.0131(2) Uani 1 1 d . . . . .
H18 H 0.303102 0.471122 0.516618 0.016 Uiso 1 1 calc R U . . .
C19 C 0.25458(12) 0.47959(10) 0.66719(10) 0.0128(2) Uani 1 1 d . . . . .
C20 C 0.20231(12) 0.42577(10) 0.75234(9) 0.0132(2) Uani 1 1 d . . . . .
H20 H 0.180982 0.459433 0.816677 0.016 Uiso 1 1 calc R U . . .
C21 C 0.29042(12) 0.58629(10) 0.68122(9) 0.0133(2) Uani 1 1 d . . . . .
C22 C 0.37999(12) 0.56388(11) 0.74102(10) 0.0147(3) Uani 1 1 d . . . . .
C23 C 0.47414(13) 0.46716(11) 0.72092(11) 0.0191(3) Uani 1 1 d . . . . .
H23 H 0.481806 0.415982 0.670294 0.023 Uiso 1 1 calc R U . . .
C24 C 0.55681(14) 0.44422(12) 0.77340(12) 0.0234(3) Uani 1 1 d . . . . .
H24 H 0.619490 0.377622 0.758860 0.028 Uiso 1 1 calc R U . . .
C25 C 0.54789(14) 0.51854(14) 0.84706(12) 0.0260(3) Uani 1 1 d . . . . .
H25 H 0.603075 0.502749 0.883990 0.031 Uiso 1 1 calc R U . . .
C26 C 0.45763(15) 0.61566(14) 0.86577(12) 0.0282(3) Uani 1 1 d . . . . .
H26 H 0.452167 0.667679 0.914893 0.034 Uiso 1 1 calc R U . . .
C27 C 0.37434(14) 0.63834(12) 0.81343(11) 0.0223(3) Uani 1 1 d . . . . .
H27 H 0.312861 0.705633 0.827446 0.027 Uiso 1 1 calc R U . . .
C28 C 0.36147(13) 0.62986(11) 0.58141(10) 0.0156(3) Uani 1 1 d . . . . .
H28A H 0.381995 0.697839 0.594371 0.023 Uiso 1 1 calc R U . . .
H28B H 0.307485 0.643437 0.540809 0.023 Uiso 1 1 calc R U . . .
H28C H 0.440115 0.576013 0.545565 0.023 Uiso 1 1 calc R U . . .
C29 C 0.16699(13) 0.67233(11) 0.73514(10) 0.0173(3) Uani 1 1 d . . . . .
H29A H 0.125492 0.650381 0.802323 0.026 Uiso 1 1 calc R U . . .
H29B H 0.109796 0.678583 0.697474 0.026 Uiso 1 1 calc R U . . .
H29C H 0.187175 0.742744 0.739896 0.026 Uiso 1 1 calc R U . . .
C30 C 0.26167(12) 0.28167(11) 0.46061(9) 0.0149(3) Uani 1 1 d . . . . .
C31 C 0.13638(13) 0.25141(11) 0.47163(9) 0.0148(3) Uani 1 1 d . . . . .
C32 C 0.02154(13) 0.32613(12) 0.51972(11) 0.0194(3) Uani 1 1 d . . . . .
H32 H 0.022310 0.394571 0.545245 0.023 Uiso 1 1 calc R U . . .
C33 C -0.09366(14) 0.30223(13) 0.53091(12) 0.0247(3) Uani 1 1 d . . . . .
H33 H -0.170975 0.353481 0.565118 0.030 Uiso 1 1 calc R U . . .
C34 C -0.09612(15) 0.20368(14) 0.49225(12) 0.0258(3) Uani 1 1 d . . . . .
H34 H -0.174949 0.186986 0.500019 0.031 Uiso 1 1 calc R U . . .
C35 C 0.01691(15) 0.12974(13) 0.44228(12) 0.0263(3) Uani 1 1 d . . . . .
H35 H 0.015677 0.062676 0.414454 0.032 Uiso 1 1 calc R U . . .
C36 C 0.13256(14) 0.15305(12) 0.43252(11) 0.0215(3) Uani 1 1 d . . . . .
H36 H 0.209620 0.101270 0.398815 0.026 Uiso 1 1 calc R U . . .
C37 C 0.37616(13) 0.18296(12) 0.42774(10) 0.0202(3) Uani 1 1 d . . . . .
H37A H 0.390200 0.155803 0.360211 0.030 Uiso 1 1 calc R U . . .
H37B H 0.359092 0.125426 0.473919 0.030 Uiso 1 1 calc R U . . .
H37C H 0.452070 0.204803 0.428161 0.030 Uiso 1 1 calc R U . . .
C38 C 0.28379(15) 0.36402(12) 0.37928(10) 0.0214(3) Uani 1 1 d . . . . .
H38A H 0.365728 0.381976 0.367340 0.032 Uiso 1 1 calc R U . . .
H38B H 0.215597 0.430291 0.401314 0.032 Uiso 1 1 calc R U . . .
H38C H 0.284112 0.332202 0.317442 0.032 Uiso 1 1 calc R U . . .
C39 C -0.06017(12) 0.29870(12) 0.88767(10) 0.0182(3) Uani 1 1 d . . . . .
C40 C -0.09021(15) 0.41030(13) 0.94070(13) 0.0296(3) Uani 1 1 d . . . . .
H40A H -0.058523 0.403251 0.996117 0.044 Uiso 1 1 calc R U . . .
H40B H -0.182356 0.439975 0.966569 0.044 Uiso 1 1 calc R U . . .
H40C H -0.049034 0.459350 0.893469 0.044 Uiso 1 1 calc R U . . .
C41 C -0.09877(15) 0.30943(18) 0.79559(13) 0.0370(4) Uani 1 1 d . . . . .
H41A H -0.055927 0.359999 0.751578 0.055 Uiso 1 1 calc R U . . .
H41B H -0.191007 0.337143 0.816407 0.055 Uiso 1 1 calc R U . . .
H41C H -0.074114 0.238014 0.759807 0.055 Uiso 1 1 calc R U . . .
C42 C -0.13399(14) 0.22428(14) 0.95791(13) 0.0297(4) Uani 1 1 d . . . . .
H42A H -0.110999 0.151801 0.924384 0.045 Uiso 1 1 calc R U . . .
H42B H -0.225401 0.254711 0.975713 0.045 Uiso 1 1 calc R U . . .
H42C H -0.112746 0.218761 1.018520 0.045 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
V1 Cl1 2.2649(4) . ?
V1 Cl2 2.2492(4) . ?
V1 P1 2.5161(4) . ?
V1 O1 1.8377(9) . ?
V1 N1 1.6541(12) . ?
P1 C9 1.8198(14) . ?
P1 C15 1.8126(13) . ?
P1 C39 1.8829(14) . ?
O1 C16 1.3534(15) . ?
N1 C1 1.3790(18) . ?
C1 C2 1.415(2) . ?
C1 C6 1.415(2) . ?
C2 C3 1.390(2) . ?
C2 C8 1.501(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(2) . ?
C6 C7 1.506(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.3997(19) . ?
C9 C14 1.3983(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.4018(18) . ?
C15 C20 1.3909(18) . ?
C16 C17 1.4025(18) . ?
C17 C18 1.3982(18) . ?
C17 C30 1.5385(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.3984(18) . ?
C19 C20 1.3977(18) . ?
C19 C21 1.5355(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.5389(18) . ?
C21 C28 1.5409(17) . ?
C21 C29 1.5410(18) . ?
C22 C23 1.3982(19) . ?
C22 C27 1.3910(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(2) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.5356(18) . ?
C30 C37 1.5395(19) . ?
C30 C38 1.5401(18) . ?
C31 C32 1.3953(19) . ?
C31 C36 1.3912(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(2) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.526(2) . ?
C39 C41 1.530(2) . ?
C39 C42 1.533(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 V1 P1 88.417(13) . . ?
Cl2 V1 Cl1 94.619(15) . . ?
Cl2 V1 P1 166.496(16) . . ?
O1 V1 Cl1 138.22(3) . . ?
O1 V1 Cl2 93.09(3) . . ?
O1 V1 P1 76.10(3) . . ?
N1 V1 Cl1 108.90(4) . . ?
N1 V1 Cl2 105.58(4) . . ?
N1 V1 P1 85.76(4) . . ?
N1 V1 O1 108.32(5) . . ?
C9 P1 V1 117.26(4) . . ?
C9 P1 C39 109.23(6) . . ?
C15 P1 V1 94.03(4) . . ?
C15 P1 C9 107.55(6) . . ?
C15 P1 C39 104.10(6) . . ?
C39 P1 V1 121.52(5) . . ?
C16 O1 V1 127.29(8) . . ?
C1 N1 V1 177.87(10) . . ?
N1 C1 C2 119.40(12) . . ?
N1 C1 C6 118.82(13) . . ?
C2 C1 C6 121.77(13) . . ?
C1 C2 C8 120.39(12) . . ?
C3 C2 C1 118.01(13) . . ?
C3 C2 C8 121.60(13) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.77(15) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.38(14) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.37(15) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 120.29(13) . . ?
C5 C6 C1 117.70(14) . . ?
C5 C6 C7 122.01(14) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 120.67(10) . . ?
C14 C9 P1 120.57(11) . . ?
C14 C9 C10 118.66(13) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.34(14) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.46(15) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.78(14) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.20(14) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.41(15) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 P1 111.28(9) . . ?
C20 C15 P1 128.72(10) . . ?
C20 C15 C16 119.97(12) . . ?
O1 C16 C15 117.68(11) . . ?
O1 C16 C17 121.02(11) . . ?
C15 C16 C17 121.29(12) . . ?
C16 C17 C30 119.90(11) . . ?
C18 C17 C16 116.58(12) . . ?
C18 C17 C30 123.52(11) . . ?
C17 C18 H18 118.4 . . ?
C17 C18 C19 123.24(12) . . ?
C19 C18 H18 118.4 . . ?
C18 C19 C21 123.86(11) . . ?
C20 C19 C18 118.18(12) . . ?
C20 C19 C21 117.95(11) . . ?
C15 C20 C19 120.18(12) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C19 C21 C22 108.00(10) . . ?
C19 C21 C28 112.65(10) . . ?
C19 C21 C29 108.14(10) . . ?
C22 C21 C28 107.46(10) . . ?
C22 C21 C29 112.55(11) . . ?
C28 C21 C29 108.12(10) . . ?
C23 C22 C21 119.89(12) . . ?
C27 C22 C21 122.49(12) . . ?
C27 C22 C23 117.59(13) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.47(13) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.11(14) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.01(14) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.81(14) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C26 120.97(14) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C30 C37 109.56(11) . . ?
C17 C30 C38 111.50(11) . . ?
C31 C30 C17 108.02(10) . . ?
C31 C30 C37 112.53(11) . . ?
C31 C30 C38 107.16(11) . . ?
C37 C30 C38 108.09(11) . . ?
C32 C31 C30 119.29(12) . . ?
C36 C31 C30 122.48(12) . . ?
C36 C31 C32 118.20(12) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.14(13) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.05(14) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.56(14) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.35(14) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.67(14) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P1 110.67(10) . . ?
C40 C39 C41 110.20(14) . . ?
C40 C39 C42 110.03(12) . . ?
C41 C39 P1 106.18(10) . . ?
C41 C39 C42 108.43(13) . . ?
C42 C39 P1 111.24(10) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
V1 P1 C9 C10 86.04(11) . . . . ?
V1 P1 C9 C14 -90.31(12) . . . . ?
V1 P1 C15 C16 23.27(9) . . . . ?
V1 P1 C15 C20 -158.81(12) . . . . ?
V1 P1 C39 C40 -171.51(9) . . . . ?
V1 P1 C39 C41 -51.93(12) . . . . ?
V1 P1 C39 C42 65.85(12) . . . . ?
V1 O1 C16 C15 -30.03(15) . . . . ?
V1 O1 C16 C17 151.06(9) . . . . ?
Cl1 V1 O1 C16 107.55(10) . . . . ?
Cl2 V1 O1 C16 -151.99(9) . . . . ?
P1 V1 O1 C16 36.20(9) . . . . ?
P1 C9 C10 C11 -179.82(11) . . . . ?
P1 C9 C14 C13 -179.54(12) . . . . ?
P1 C15 C16 O1 -5.44(14) . . . . ?
P1 C15 C16 C17 173.46(10) . . . . ?
P1 C15 C20 C19 179.86(10) . . . . ?
O1 C16 C17 C18 -174.02(11) . . . . ?
O1 C16 C17 C30 5.95(18) . . . . ?
N1 V1 O1 C16 -44.46(11) . . . . ?
N1 C1 C2 C3 -179.83(12) . . . . ?
N1 C1 C2 C8 -0.77(19) . . . . ?
N1 C1 C6 C5 179.84(13) . . . . ?
N1 C1 C6 C7 0.4(2) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C2 C1 C6 C5 0.8(2) . . . . ?
C2 C1 C6 C7 -178.68(13) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C1 -0.3(2) . . . . ?
C4 C5 C6 C7 179.19(15) . . . . ?
C6 C1 C2 C3 -0.8(2) . . . . ?
C6 C1 C2 C8 178.27(13) . . . . ?
C8 C2 C3 C4 -178.79(14) . . . . ?
C9 P1 C15 C16 143.52(9) . . . . ?
C9 P1 C15 C20 -38.55(13) . . . . ?
C9 P1 C39 C40 46.96(12) . . . . ?
C9 P1 C39 C41 166.55(11) . . . . ?
C9 P1 C39 C42 -75.68(12) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C10 C9 C14 C13 4.0(2) . . . . ?
C10 C11 C12 C13 2.2(2) . . . . ?
C11 C12 C13 C14 -1.6(3) . . . . ?
C12 C13 C14 C9 -1.6(2) . . . . ?
C14 C9 C10 C11 -3.4(2) . . . . ?
C15 P1 C9 C10 -18.19(13) . . . . ?
C15 P1 C9 C14 165.45(11) . . . . ?
C15 P1 C39 C40 -67.68(11) . . . . ?
C15 P1 C39 C41 51.90(12) . . . . ?
C15 P1 C39 C42 169.68(11) . . . . ?
C15 C16 C17 C18 7.11(18) . . . . ?
C15 C16 C17 C30 -172.91(11) . . . . ?
C16 C15 C20 C19 -2.37(19) . . . . ?
C16 C17 C18 C19 -2.85(18) . . . . ?
C16 C17 C30 C31 53.03(15) . . . . ?
C16 C17 C30 C37 -69.87(14) . . . . ?
C16 C17 C30 C38 170.52(12) . . . . ?
C17 C18 C19 C20 -3.85(19) . . . . ?
C17 C18 C19 C21 175.36(12) . . . . ?
C17 C30 C31 C32 46.11(16) . . . . ?
C17 C30 C31 C36 -136.00(13) . . . . ?
C18 C17 C30 C31 -126.99(13) . . . . ?
C18 C17 C30 C37 110.11(14) . . . . ?
C18 C17 C30 C38 -9.50(17) . . . . ?
C18 C19 C20 C15 6.46(18) . . . . ?
C18 C19 C21 C22 -124.64(13) . . . . ?
C18 C19 C21 C28 -6.13(17) . . . . ?
C18 C19 C21 C29 113.30(13) . . . . ?
C19 C21 C22 C23 40.36(15) . . . . ?
C19 C21 C22 C27 -141.81(13) . . . . ?
C20 C15 C16 O1 176.43(11) . . . . ?
C20 C15 C16 C17 -4.67(19) . . . . ?
C20 C19 C21 C22 54.57(14) . . . . ?
C20 C19 C21 C28 173.08(11) . . . . ?
C20 C19 C21 C29 -67.49(14) . . . . ?
C21 C19 C20 C15 -172.79(11) . . . . ?
C21 C22 C23 C24 179.95(13) . . . . ?
C21 C22 C27 C26 -179.56(13) . . . . ?
C22 C23 C24 C25 -0.6(2) . . . . ?
C23 C22 C27 C26 -1.7(2) . . . . ?
C23 C24 C25 C26 -1.1(2) . . . . ?
C24 C25 C26 C27 1.5(2) . . . . ?
C25 C26 C27 C22 0.0(2) . . . . ?
C27 C22 C23 C24 2.0(2) . . . . ?
C28 C21 C22 C23 -81.42(14) . . . . ?
C28 C21 C22 C27 96.41(15) . . . . ?
C29 C21 C22 C23 159.66(12) . . . . ?
C29 C21 C22 C27 -22.51(17) . . . . ?
C30 C17 C18 C19 177.18(12) . . . . ?
C30 C31 C32 C33 179.75(13) . . . . ?
C30 C31 C36 C35 -178.59(13) . . . . ?
C31 C32 C33 C34 -1.3(2) . . . . ?
C32 C31 C36 C35 -0.7(2) . . . . ?
C32 C33 C34 C35 -0.2(2) . . . . ?
C33 C34 C35 C36 1.3(2) . . . . ?
C34 C35 C36 C31 -0.8(2) . . . . ?
C36 C31 C32 C33 1.8(2) . . . . ?
C37 C30 C31 C32 167.18(12) . . . . ?
C37 C30 C31 C36 -14.93(18) . . . . ?
C38 C30 C31 C32 -74.14(15) . . . . ?
C38 C30 C31 C36 103.75(15) . . . . ?
C39 P1 C9 C10 -130.58(11) . . . . ?
C39 P1 C9 C14 53.06(13) . . . . ?
C39 P1 C15 C16 -100.66(10) . . . . ?
C39 P1 C15 C20 77.27(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.802
_oxdiff_exptl_absorpt_empirical_full_min 0.622
####################################################################### 
# 
# 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_4
_audit_block_doi                 10.5517/ccdc.csd.cc2nxt7n
_database_code_depnum_ccdc_archive 'CCDC 2470552'
loop_
_audit_author_name
_audit_author_address
'Biao Li'
;Tianjin University
China
;
_audit_update_record             
;
2025-07-07 deposited with the CCDC.	2025-10-22 downloaded from the CCDC.
;
_audit_creation_date             2024-10-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H49 Cl2 N O P V'
_chemical_formula_sum            'C44 H49 Cl2 N O P V'
_chemical_formula_weight         760.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         VPClCHON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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                   13.1205(2)
_cell_length_b                   13.2561(3)
_cell_length_c                   15.58115(20)
_cell_angle_alpha                84.0364(14)
_cell_angle_beta                 89.5297(12)
_cell_angle_gamma                65.930(2)
_cell_volume                     2459.20(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24938
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.5170
_cell_measurement_theta_min      2.8670
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    3.198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31869
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.848
_diffrn_reflns_theta_min         2.853
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  90.00   0.50    0.05    --   47.65-125.00  60.00  114
  2  ω     47.00 110.00   0.50    0.05    --  106.54-125.00 -30.00  126
  3  ω     48.00  74.00   0.50    0.05    --  106.54-125.00 -60.00   52
  4  ω     65.00 109.00   0.50    0.05    --  106.54-125.00-120.00   88
  5  ω     83.00 108.00   0.50    0.05    --  106.54-125.00-150.00   50
  6  ω     51.00 102.00   0.50    0.05    --  106.54 -95.00-120.00  102
  7  ω     35.00  85.00   0.50    0.05    --  106.54 -95.00 -30.00  100
  8  ω     69.00 105.00   0.50    0.05    --  106.54 -95.00   0.00   72
  9  ω     38.00 111.00   0.50    0.05    --  106.54-125.00  90.00  146
 10  ω     34.00 106.00   0.50    0.05    --  106.54 -77.00  90.00  144
 11  ω     34.00  75.00   0.50    0.05    --  106.54 -61.00 150.00   82
 12  ω     -3.00  27.00   0.50    0.05    --   47.65 -10.00 157.00   60
 13  ω     34.00  63.00   0.50    0.05    --  106.54 -61.00   0.00   58
 14  ω     34.00  74.00   0.50    0.05    --  106.54 -61.00-180.00   80
 15  ω    -19.00  44.00   0.50    0.05    --   47.65 -57.00-180.00  126
 16  ω     36.00 119.00   0.50    0.05    --   47.65  57.00 -30.00  166
 17  ω     92.00 176.00   0.50    0.05    --  106.54  10.00 -29.00  168
 18  ω     31.00 122.00   0.50    0.05    --   47.65  10.00 -29.00  182
 19  ω    -69.00 -26.00   0.50    0.05    --  -47.65  77.00 -90.00   86
 20  ω    -18.00  14.00   0.50    0.05    --  -47.65  77.00 -90.00   64
 21  ω    -21.00   4.00   0.50    0.05    --  -47.65  10.00 -29.00   50
 22  ω    -20.00  22.00   0.50    0.05    --  -47.65  19.00 150.00   84
 23  ω   -108.00 -50.00   0.50    0.05    -- -104.50 110.00 117.97  116
 24  ω   -124.00 -91.00   0.50    0.05    -- -104.50 143.00 122.81   66
 25  ω   -102.00 -61.00   0.50    0.05    -- -104.50 125.00  60.00   82
 26  ω   -125.00 -93.00   0.50    0.05    -- -104.50 143.00 -48.15   64
 27  ω    -82.00 -39.00   0.50    0.05    -- -104.50 143.00 -48.15   86
 28  ω    -66.00 -41.00   0.50    0.05    -- -104.50  77.00   0.00   50
 29  ω    -67.00 -41.00   0.50    0.05    -- -104.50  61.00  60.00   52
 30  ω    -67.00 -42.00   0.50    0.05    -- -104.50  61.00 120.00   50
 31  ω    -67.00 -38.00   0.50    0.05    -- -104.50  61.00 150.00   58
 32  ω    -98.00 -72.00   0.50    0.05    -- -104.50  77.00   0.00   52
 33  ω    -60.00 -34.00   0.50    0.05    -- -104.50  61.00   0.00   52
 34  ω    -67.00 -32.00   0.50    0.05    -- -104.50  61.00-180.00   70
 35  ω   -167.00-132.00   0.50    0.05    -- -104.50 -77.00 -60.00   70
 36  ω   -128.00 -82.00   0.50    0.05    -- -104.50 -77.00 -60.00   92
 37  ω   -172.00 -96.00   0.50    0.05    -- -104.50 -15.00-120.00  152
 38  ω   -169.00-107.00   0.50    0.05    -- -104.50 -15.00-150.00  124
 39  ω   -153.00 -92.00   0.50    0.05    -- -104.50 -15.00  90.00  122
 40  ω   -163.00 -95.00   0.50    0.05    -- -104.50 -10.00 157.00  136
 41  ω   -107.00 -54.00   0.50    0.05    --  -47.65 -10.00 157.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0382857000
_diffrn_orient_matrix_UB_12      0.0959175000
_diffrn_orient_matrix_UB_13      -0.0059664000
_diffrn_orient_matrix_UB_21      0.1209097000
_diffrn_orient_matrix_UB_22      -0.0828235000
_diffrn_orient_matrix_UB_23      -0.0119179000
_diffrn_orient_matrix_UB_31      -0.0218196000
_diffrn_orient_matrix_UB_32      0.0184391000
_diffrn_orient_matrix_UB_33      -0.0985850000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9592
_reflns_number_total             9995
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         9995
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+1.1833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0958
_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
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
3.a Ternary CH refined with riding coordinates:
 C15(H15)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C20(H20A,H20B), C17(H17A,H17B), C19(H19A,H19B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C26(H26), C10(H10), C4(H4), C3(H3), C38(H38), C5(H5), C42(H42),
 C14(H14), C11(H11), C12(H12), C39(H39), C41(H41), C13(H13), C29(H29), C33(H33),
  C40(H40), C31(H31), C32(H32), C30(H30)
3.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C43(H43A,H43B,H43C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C),
 C35(H35A,H35B,H35C), C34(H34A,H34B,H34C)
;
_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
V1 V 0.51119(2) 0.12049(2) 0.74305(2) 0.01408(7) Uani 1 1 d . . . . .
Cl1 Cl 0.59223(3) 0.01832(3) 0.86995(2) 0.02406(9) Uani 1 1 d . . . . .
Cl2 Cl 0.66977(3) 0.13103(3) 0.69303(2) 0.02264(8) Uani 1 1 d . . . . .
P1 P 0.33764(3) 0.16253(3) 0.82151(2) 0.01519(8) Uani 1 1 d . . . . .
O1 O 0.42368(8) 0.26592(8) 0.70226(6) 0.01551(19) Uani 1 1 d . . . . .
N1 N 0.47550(10) 0.03958(10) 0.68697(7) 0.0172(2) Uani 1 1 d . . . . .
C22 C 0.31133(11) 0.32348(11) 0.69832(9) 0.0142(3) Uani 1 1 d . . . . .
C24 C 0.14572(12) 0.48012(12) 0.64783(9) 0.0179(3) Uani 1 1 d . . . . .
H24 H 0.109484 0.547895 0.611606 0.021 Uiso 1 1 calc R U . . .
C36 C 0.33532(12) 0.47574(11) 0.59761(9) 0.0165(3) Uani 1 1 d . . . . .
C21 C 0.24766(12) 0.28156(11) 0.75058(9) 0.0158(3) Uani 1 1 d . . . . .
C26 C 0.13138(12) 0.34055(12) 0.75190(9) 0.0174(3) Uani 1 1 d . . . . .
H26 H 0.088504 0.312058 0.788197 0.021 Uiso 1 1 calc R U . . .
C23 C 0.26131(11) 0.42596(11) 0.64604(9) 0.0153(3) Uani 1 1 d . . . . .
C1 C 0.44086(12) -0.02377(12) 0.63956(9) 0.0172(3) Uani 1 1 d . . . . .
C44 C 0.40366(13) 0.39897(12) 0.53147(9) 0.0206(3) Uani 1 1 d . . . . .
H44A H 0.453747 0.327200 0.561669 0.031 Uiso 1 1 calc R U . . .
H44B H 0.447872 0.433168 0.498979 0.031 Uiso 1 1 calc R U . . .
H44C H 0.352951 0.387556 0.491571 0.031 Uiso 1 1 calc R U . . .
C37 C 0.40825(13) 0.49246(12) 0.66692(10) 0.0198(3) Uani 1 1 d . . . . .
C9 C 0.28135(12) 0.05871(12) 0.83266(9) 0.0198(3) Uani 1 1 d . . . . .
C2 C 0.37904(12) 0.02570(12) 0.56094(9) 0.0192(3) Uani 1 1 d . . . . .
C15 C 0.34075(12) 0.21122(12) 0.92758(9) 0.0186(3) Uani 1 1 d . . . . .
H15 H 0.392557 0.146313 0.967024 0.022 Uiso 1 1 calc R U . . .
C25 C 0.07934(12) 0.44025(12) 0.70025(9) 0.0182(3) Uani 1 1 d . . . . .
C43 C 0.26618(13) 0.59018(12) 0.54787(10) 0.0220(3) Uani 1 1 d . . . . .
H43A H 0.217261 0.582344 0.504272 0.033 Uiso 1 1 calc R U . . .
H43B H 0.316556 0.619952 0.519448 0.033 Uiso 1 1 calc R U . . .
H43C H 0.220709 0.641099 0.588223 0.033 Uiso 1 1 calc R U . . .
C10 C 0.22321(13) 0.04631(13) 0.76289(10) 0.0234(3) Uani 1 1 d . . . . .
H10 H 0.206649 0.097339 0.712108 0.028 Uiso 1 1 calc R U . . .
C8 C 0.35232(14) 0.14464(12) 0.52900(10) 0.0229(3) Uani 1 1 d . . . . .
H8A H 0.301535 0.193136 0.568418 0.034 Uiso 1 1 calc R U . . .
H8B H 0.316546 0.162188 0.471177 0.034 Uiso 1 1 calc R U . . .
H8C H 0.421395 0.156379 0.526514 0.034 Uiso 1 1 calc R U . . .
C4 C 0.36985(14) -0.15004(13) 0.54485(11) 0.0260(3) Uani 1 1 d . . . . .
H4 H 0.345839 -0.193468 0.512105 0.031 Uiso 1 1 calc R U . . .
C3 C 0.34417(13) -0.03986(13) 0.51497(10) 0.0238(3) Uani 1 1 d . . . . .
H3 H 0.302059 -0.008610 0.462216 0.029 Uiso 1 1 calc R U . . .
C16 C 0.22693(13) 0.25540(14) 0.96889(10) 0.0239(3) Uani 1 1 d . . . . .
H16A H 0.199464 0.195843 0.977258 0.029 Uiso 1 1 calc R U . . .
H16B H 0.172639 0.317698 0.929981 0.029 Uiso 1 1 calc R U . . .
C6 C 0.46676(13) -0.13565(12) 0.67135(9) 0.0208(3) Uani 1 1 d . . . . .
C38 C 0.35599(15) 0.55647(14) 0.73326(11) 0.0280(3) Uani 1 1 d . . . . .
H38 H 0.276741 0.589130 0.734161 0.034 Uiso 1 1 calc R U . . .
C27 C -0.04686(12) 0.51255(13) 0.70091(10) 0.0241(3) Uani 1 1 d . . . . .
C5 C 0.43040(14) -0.19755(13) 0.62230(10) 0.0244(3) Uani 1 1 d . . . . .
H5 H 0.447168 -0.273073 0.641977 0.029 Uiso 1 1 calc R U . . .
C42 C 0.52429(14) 0.44643(13) 0.66678(11) 0.0267(3) Uani 1 1 d . . . . .
H42 H 0.561802 0.402529 0.622442 0.032 Uiso 1 1 calc R U . . .
C14 C 0.30557(15) -0.01666(14) 0.90705(11) 0.0286(3) Uani 1 1 d . . . . .
H14 H 0.345506 -0.008761 0.954638 0.034 Uiso 1 1 calc R U . . .
C20 C 0.39027(14) 0.29870(13) 0.91804(10) 0.0233(3) Uani 1 1 d . . . . .
H20A H 0.465931 0.265963 0.894811 0.028 Uiso 1 1 calc R U . . .
H20B H 0.342930 0.362509 0.876750 0.028 Uiso 1 1 calc R U . . .
C28 C -0.06665(14) 0.62736(14) 0.72652(11) 0.0277(3) Uani 1 1 d . U . . .
C7 C 0.52810(16) -0.18501(13) 0.75665(11) 0.0295(4) Uani 1 1 d . . . . .
H7A H 0.478688 -0.153560 0.803437 0.044 Uiso 1 1 calc R U . . .
H7B H 0.593868 -0.167929 0.759638 0.044 Uiso 1 1 calc R U . . .
H7C H 0.551810 -0.265804 0.762616 0.044 Uiso 1 1 calc R U . . .
C11 C 0.18949(16) -0.04081(15) 0.76771(12) 0.0331(4) Uani 1 1 d . . . . .
H11 H 0.149626 -0.049357 0.720369 0.040 Uiso 1 1 calc R U . . .
C17 C 0.23564(14) 0.29563(14) 1.05629(10) 0.0276(3) Uani 1 1 d . . . . .
H17A H 0.160598 0.327428 1.080684 0.033 Uiso 1 1 calc R U . . .
H17B H 0.284255 0.231716 1.096929 0.033 Uiso 1 1 calc R U . . .
C19 C 0.39703(15) 0.33918(15) 1.00570(11) 0.0300(4) Uani 1 1 d . . . . .
H19A H 0.451059 0.276978 1.044837 0.036 Uiso 1 1 calc R U . . .
H19B H 0.424426 0.398815 0.997780 0.036 Uiso 1 1 calc R U . . .
C18 C 0.28343(15) 0.38316(15) 1.04660(11) 0.0318(4) Uani 1 1 d . . . . .
H18A H 0.291094 0.405395 1.104094 0.038 Uiso 1 1 calc R U . . .
H18B H 0.231297 0.449850 1.010185 0.038 Uiso 1 1 calc R U . . .
C12 C 0.21437(17) -0.11523(15) 0.84202(14) 0.0381(4) Uani 1 1 d . . . . .
H12 H 0.191958 -0.175166 0.845102 0.046 Uiso 1 1 calc R U . . .
C35 C -0.10595(13) 0.46158(15) 0.76619(13) 0.0318(4) Uani 1 1 d . . . . .
H35A H -0.097219 0.388928 0.750361 0.048 Uiso 1 1 calc R U . . .
H35B H -0.185558 0.510885 0.765672 0.048 Uiso 1 1 calc R U . . .
H35C H -0.072739 0.452444 0.824132 0.048 Uiso 1 1 calc R U . . .
C34 C -0.09671(14) 0.52103(18) 0.60925(12) 0.0375(4) Uani 1 1 d . . . . .
H34A H -0.067432 0.562749 0.568089 0.056 Uiso 1 1 calc R U . . .
H34B H -0.178278 0.559492 0.609381 0.056 Uiso 1 1 calc R U . . .
H34C H -0.075943 0.446197 0.592334 0.056 Uiso 1 1 calc R U . . .
C39 C 0.41807(19) 0.57318(16) 0.79800(12) 0.0401(5) Uani 1 1 d . . . . .
H39 H 0.381299 0.616295 0.842947 0.048 Uiso 1 1 calc R U . . .
C41 C 0.58596(16) 0.46444(16) 0.73150(14) 0.0397(5) Uani 1 1 d . . . . .
H41 H 0.665203 0.433218 0.730496 0.048 Uiso 1 1 calc R U . . .
C13 C 0.27128(17) -0.10304(15) 0.91141(13) 0.0377(4) Uani 1 1 d . . . . .
H13 H 0.287013 -0.153880 0.962248 0.045 Uiso 1 1 calc R U . . .
C29 C 0.00870(16) 0.64363(16) 0.77829(15) 0.0413(5) Uani 1 1 d . U . . .
H29 H 0.075762 0.582500 0.798848 0.050 Uiso 1 1 calc R U . . .
C33 C -0.16759(17) 0.71857(16) 0.70138(13) 0.0427(5) Uani 1 1 d . U . . .
H33 H -0.221555 0.707851 0.667588 0.051 Uiso 1 1 calc R U . . .
C40 C 0.5332(2) 0.52692(17) 0.79671(14) 0.0448(5) Uani 1 1 d . . . . .
H40 H 0.575901 0.538192 0.840729 0.054 Uiso 1 1 calc R U . . .
C31 C -0.1138(2) 0.83888(18) 0.7715(2) 0.0625(7) Uani 1 1 d . U . . .
H31 H -0.128103 0.911538 0.785114 0.075 Uiso 1 1 calc R U . . .
C32 C -0.1904(2) 0.82208(18) 0.72405(17) 0.0553(6) Uani 1 1 d . U . . .
H32 H -0.259733 0.882103 0.706670 0.066 Uiso 1 1 calc R U . . .
C30 C -0.0130(2) 0.7493(2) 0.8006(2) 0.0601(7) Uani 1 1 d . U . . .
H30 H 0.039690 0.760863 0.835188 0.072 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
V1 Cl1 2.2755(4) . ?
V1 Cl2 2.2681(4) . ?
V1 P1 2.4598(4) . ?
V1 O1 1.8414(10) . ?
V1 N1 1.6564(12) . ?
P1 C21 1.8011(14) . ?
P1 C9 1.8020(15) . ?
P1 C15 1.8423(14) . ?
O1 C22 1.3539(16) . ?
N1 C1 1.3796(18) . ?
C22 C21 1.394(2) . ?
C22 C23 1.4111(19) . ?
C24 H24 0.9500 . ?
C24 C23 1.390(2) . ?
C24 C25 1.407(2) . ?
C36 C23 1.5345(19) . ?
C36 C44 1.536(2) . ?
C36 C37 1.5398(19) . ?
C36 C43 1.5394(18) . ?
C21 C26 1.403(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.383(2) . ?
C1 C2 1.416(2) . ?
C1 C6 1.414(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C37 C38 1.398(2) . ?
C37 C42 1.390(2) . ?
C9 C10 1.394(2) . ?
C9 C14 1.396(2) . ?
C2 C8 1.498(2) . ?
C2 C3 1.392(2) . ?
C15 H15 1.0000 . ?
C15 C16 1.529(2) . ?
C15 C20 1.538(2) . ?
C25 C27 1.539(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.390(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.387(2) . ?
C4 C5 1.391(2) . ?
C3 H3 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.535(2) . ?
C6 C5 1.393(2) . ?
C6 C7 1.500(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(2) . ?
C27 C28 1.531(2) . ?
C27 C35 1.537(2) . ?
C27 C34 1.550(2) . ?
C5 H5 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.396(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.534(2) . ?
C28 C29 1.378(3) . ?
C28 C33 1.405(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.522(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.523(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C13 1.378(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.380(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.376(3) . ?
C13 H13 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.392(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.364(3) . ?
C40 H40 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.355(4) . ?
C31 C30 1.407(4) . ?
C32 H32 0.9500 . ?
C30 H30 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
Cl1 V1 P1 83.261(14) . . ?
Cl2 V1 Cl1 94.906(16) . . ?
Cl2 V1 P1 160.575(16) . . ?
O1 V1 Cl1 138.89(3) . . ?
O1 V1 Cl2 93.05(3) . . ?
O1 V1 P1 76.35(3) . . ?
N1 V1 Cl1 106.84(4) . . ?
N1 V1 Cl2 110.53(4) . . ?
N1 V1 P1 88.39(4) . . ?
N1 V1 O1 107.84(5) . . ?
C21 P1 V1 98.15(5) . . ?
C21 P1 C9 110.05(7) . . ?
C21 P1 C15 106.82(6) . . ?
C9 P1 V1 117.72(5) . . ?
C9 P1 C15 109.04(7) . . ?
C15 P1 V1 114.01(5) . . ?
C22 O1 V1 130.88(9) . . ?
C1 N1 V1 177.30(11) . . ?
O1 C22 C21 118.14(12) . . ?
O1 C22 C23 120.51(12) . . ?
C21 C22 C23 121.26(12) . . ?
C23 C24 H24 118.1 . . ?
C23 C24 C25 123.71(13) . . ?
C25 C24 H24 118.1 . . ?
C23 C36 C44 110.10(11) . . ?
C23 C36 C37 106.35(11) . . ?
C23 C36 C43 112.11(11) . . ?
C44 C36 C37 113.27(12) . . ?
C44 C36 C43 107.36(12) . . ?
C43 C36 C37 107.70(11) . . ?
C22 C21 P1 110.12(10) . . ?
C22 C21 C26 120.43(13) . . ?
C26 C21 P1 128.72(11) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.85(13) . . ?
C25 C26 H26 120.1 . . ?
C22 C23 C36 119.62(12) . . ?
C24 C23 C22 116.29(13) . . ?
C24 C23 C36 123.87(12) . . ?
N1 C1 C2 118.94(12) . . ?
N1 C1 C6 119.16(13) . . ?
C6 C1 C2 121.89(13) . . ?
C36 C44 H44A 109.5 . . ?
C36 C44 H44B 109.5 . . ?
C36 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C37 C36 118.84(14) . . ?
C42 C37 C36 122.94(14) . . ?
C42 C37 C38 118.23(15) . . ?
C10 C9 P1 119.47(11) . . ?
C10 C9 C14 119.75(14) . . ?
C14 C9 P1 120.43(12) . . ?
C1 C2 C8 120.76(13) . . ?
C3 C2 C1 117.67(13) . . ?
C3 C2 C8 121.57(13) . . ?
P1 C15 H15 107.6 . . ?
C16 C15 P1 113.46(10) . . ?
C16 C15 H15 107.6 . . ?
C16 C15 C20 111.56(12) . . ?
C20 C15 P1 108.89(10) . . ?
C20 C15 H15 107.6 . . ?
C24 C25 C27 118.41(13) . . ?
C26 C25 C24 118.42(13) . . ?
C26 C25 C27 123.09(14) . . ?
C36 C43 H43A 109.5 . . ?
C36 C43 H43B 109.5 . . ?
C36 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.93(15) . . ?
C11 C10 H10 120.0 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.62(14) . . ?
C5 C4 H4 119.7 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.13(14) . . ?
C4 C3 H3 119.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.54(13) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C1 C6 C7 121.03(13) . . ?
C5 C6 C1 117.93(14) . . ?
C5 C6 C7 121.01(14) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.13(17) . . ?
C39 C38 H38 119.4 . . ?
C25 C27 C34 107.62(13) . . ?
C28 C27 C25 109.84(13) . . ?
C28 C27 C35 107.37(13) . . ?
C28 C27 C34 111.43(14) . . ?
C35 C27 C25 112.01(13) . . ?
C35 C27 C34 108.62(14) . . ?
C4 C5 C6 120.76(14) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C37 C42 H42 119.8 . . ?
C37 C42 C41 120.31(18) . . ?
C41 C42 H42 119.8 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 119.93(16) . . ?
C13 C14 H14 120.0 . . ?
C15 C20 H20A 109.6 . . ?
C15 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C19 C20 C15 110.45(13) . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C29 C28 C27 122.13(15) . . ?
C29 C28 C33 118.15(18) . . ?
C33 C28 C27 119.60(17) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.67(17) . . ?
C12 C11 H11 120.2 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.02(14) . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C18 C19 C20 111.27(14) . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C17 C18 C19 111.18(14) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.67(16) . . ?
C13 C12 H12 119.7 . . ?
C27 C35 H35A 109.5 . . ?
C27 C35 H35B 109.5 . . ?
C27 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.80(19) . . ?
C40 C39 H39 120.1 . . ?
C42 C41 H41 119.6 . . ?
C40 C41 C42 120.71(18) . . ?
C40 C41 H41 119.6 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.05(17) . . ?
C12 C13 H13 120.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C33 H33 119.0 . . ?
C32 C33 C28 122.0(2) . . ?
C32 C33 H33 119.0 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.82(16) . . ?
C41 C40 H40 120.1 . . ?
C32 C31 H31 119.8 . . ?
C32 C31 C30 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C33 C32 H32 120.2 . . ?
C31 C32 C33 119.7(2) . . ?
C31 C32 H32 120.2 . . ?
C29 C30 C31 119.5(2) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?

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
V1 P1 C21 C22 -17.82(10) . . . . ?
V1 P1 C21 C26 172.12(12) . . . . ?
V1 P1 C9 C10 -77.76(13) . . . . ?
V1 P1 C9 C14 95.46(13) . . . . ?
V1 P1 C15 C16 170.32(9) . . . . ?
V1 P1 C15 C20 45.43(11) . . . . ?
V1 O1 C22 C21 18.57(18) . . . . ?
V1 O1 C22 C23 -164.73(9) . . . . ?
Cl1 V1 O1 C22 -86.89(12) . . . . ?
Cl2 V1 O1 C22 172.07(11) . . . . ?
P1 V1 O1 C22 -24.41(10) . . . . ?
P1 C21 C26 C25 169.97(11) . . . . ?
P1 C9 C10 C11 173.35(13) . . . . ?
P1 C9 C14 C13 -173.52(14) . . . . ?
P1 C15 C16 C17 -179.32(11) . . . . ?
P1 C15 C20 C19 -178.56(11) . . . . ?
O1 C22 C21 P1 6.07(15) . . . . ?
O1 C22 C21 C26 177.08(12) . . . . ?
O1 C22 C23 C24 -178.50(12) . . . . ?
O1 C22 C23 C36 -3.67(19) . . . . ?
N1 V1 O1 C22 59.36(12) . . . . ?
N1 C1 C2 C8 0.6(2) . . . . ?
N1 C1 C2 C3 -179.32(13) . . . . ?
N1 C1 C6 C5 179.78(13) . . . . ?
N1 C1 C6 C7 1.8(2) . . . . ?
C22 C21 C26 C25 0.8(2) . . . . ?
C24 C25 C27 C28 -56.56(18) . . . . ?
C24 C25 C27 C35 -175.78(14) . . . . ?
C24 C25 C27 C34 64.90(18) . . . . ?
C36 C37 C38 C39 179.32(15) . . . . ?
C36 C37 C42 C41 -179.92(14) . . . . ?
C21 P1 C9 C10 33.49(14) . . . . ?
C21 P1 C9 C14 -153.30(13) . . . . ?
C21 P1 C15 C16 63.05(12) . . . . ?
C21 P1 C15 C20 -61.84(11) . . . . ?
C21 C22 C23 C24 -1.91(19) . . . . ?
C21 C22 C23 C36 172.92(12) . . . . ?
C21 C26 C25 C24 -0.4(2) . . . . ?
C21 C26 C25 C27 -177.16(13) . . . . ?
C26 C25 C27 C28 120.16(15) . . . . ?
C26 C25 C27 C35 0.9(2) . . . . ?
C26 C25 C27 C34 -118.37(16) . . . . ?
C23 C22 C21 P1 -170.60(10) . . . . ?
C23 C22 C21 C26 0.4(2) . . . . ?
C23 C24 C25 C26 -1.2(2) . . . . ?
C23 C24 C25 C27 175.66(13) . . . . ?
C23 C36 C37 C38 -55.99(16) . . . . ?
C23 C36 C37 C42 123.86(14) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C1 C6 C5 C4 -0.5(2) . . . . ?
C44 C36 C23 C22 63.47(16) . . . . ?
C44 C36 C23 C24 -122.11(14) . . . . ?
C44 C36 C37 C38 -177.06(13) . . . . ?
C44 C36 C37 C42 2.79(19) . . . . ?
C37 C36 C23 C22 -59.61(16) . . . . ?
C37 C36 C23 C24 114.80(14) . . . . ?
C37 C38 C39 C40 0.6(3) . . . . ?
C37 C42 C41 C40 0.6(3) . . . . ?
C9 P1 C21 C22 -141.37(10) . . . . ?
C9 P1 C21 C26 48.58(15) . . . . ?
C9 P1 C15 C16 -55.85(12) . . . . ?
C9 P1 C15 C20 179.26(10) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C9 C14 C13 C12 0.7(3) . . . . ?
C2 C1 C6 C5 0.6(2) . . . . ?
C2 C1 C6 C7 -177.34(15) . . . . ?
C15 P1 C21 C22 100.39(11) . . . . ?
C15 P1 C21 C26 -69.67(14) . . . . ?
C15 P1 C9 C10 150.35(12) . . . . ?
C15 P1 C9 C14 -36.43(15) . . . . ?
C15 C16 C17 C18 56.25(18) . . . . ?
C15 C20 C19 C18 -55.41(19) . . . . ?
C25 C24 C23 C22 2.3(2) . . . . ?
C25 C24 C23 C36 -172.24(13) . . . . ?
C25 C27 C28 C29 -27.8(2) . . . . ?
C25 C27 C28 C33 156.30(15) . . . . ?
C43 C36 C23 C22 -177.07(12) . . . . ?
C43 C36 C23 C24 -2.66(19) . . . . ?
C43 C36 C37 C38 64.37(17) . . . . ?
C43 C36 C37 C42 -115.78(15) . . . . ?
C10 C9 C14 C13 -0.3(2) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C8 C2 C3 C4 179.65(15) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C16 C15 C20 C19 55.45(17) . . . . ?
C16 C17 C18 C19 -56.74(19) . . . . ?
C6 C1 C2 C8 179.71(14) . . . . ?
C6 C1 C2 C3 -0.2(2) . . . . ?
C38 C37 C42 C41 -0.1(2) . . . . ?
C38 C39 C40 C41 -0.1(3) . . . . ?
C27 C28 C29 C30 -179.47(19) . . . . ?
C27 C28 C33 C32 178.57(18) . . . . ?
C5 C4 C3 C2 0.6(3) . . . . ?
C42 C37 C38 C39 -0.5(2) . . . . ?
C42 C41 C40 C39 -0.5(3) . . . . ?
C14 C9 C10 C11 0.1(2) . . . . ?
C20 C15 C16 C17 -55.88(17) . . . . ?
C20 C19 C18 C17 56.50(19) . . . . ?
C28 C29 C30 C31 1.5(4) . . . . ?
C28 C33 C32 C31 0.7(3) . . . . ?
C7 C6 C5 C4 177.51(16) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C35 C27 C28 C29 94.25(19) . . . . ?
C35 C27 C28 C33 -81.68(19) . . . . ?
C34 C27 C28 C29 -146.92(17) . . . . ?
C34 C27 C28 C33 37.1(2) . . . . ?
C29 C28 C33 C32 2.5(3) . . . . ?
C33 C28 C29 C30 -3.5(3) . . . . ?
C32 C31 C30 C29 1.8(4) . . . . ?
C30 C31 C32 C33 -2.8(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.001 -0.011 643 164 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.903
_oxdiff_exptl_absorpt_empirical_full_min 0.569
####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc2nxt8p
_database_code_depnum_ccdc_archive 'CCDC 2470553'
loop_
_audit_author_name
_audit_author_address
'Biao Li'
;Tianjin University
China
;
_audit_update_record             
;
2025-07-07 deposited with the CCDC.	2025-10-22 downloaded from the CCDC.
;
_audit_creation_date             2024-10-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H41 Cl2 N O P V, C6 H6'
_chemical_formula_sum            'C45 H47 Cl2 N O P V'
_chemical_formula_weight         770.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         VPClCHON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.5327(4)
_cell_length_b                   12.96804(16)
_cell_length_c                   26.1924(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.7275(18)
_cell_angle_gamma                90
_cell_volume                     8056.4(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13524
_cell_measurement_temperature    100.3(7)
_cell_measurement_theta_max      75.5860
_cell_measurement_theta_min      3.6120
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    3.914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28044
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.513
_diffrn_reflns_theta_min         3.633
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.3(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  58.00   0.50    0.10    --   47.66 -72.00 161.00  160
  2  ω     33.00  92.00   0.50    0.40    --  105.91 -72.00 161.00  118
  3  ω     38.00  86.00   0.50    0.40    --  105.91-125.00 120.00   96
  4  ω     40.00  73.00   0.50    0.40    --  105.91 -61.00 -30.00   66
  5  ω     42.00  68.00   0.50    0.40    --  105.91 -61.00-150.00   52
  6  ω    102.00 171.00   0.50    0.40    --  105.91  15.00-120.00  138
  7  ω     95.00 154.00   0.50    0.40    --  105.91  15.00 -90.00  118
  8  ω    105.00 131.00   0.50    0.40    --  105.91  72.00 -68.00   52
  9  ω     94.00 176.00   0.50    0.40    --  105.91  30.00   0.00  164
 10  ω     28.00 109.00   0.50    0.10    --   47.66  72.00 -68.00  162
 11  ω    -35.00  21.00   0.50    0.10    --  -47.66  72.00 -68.00  112
 12  ω    -22.00  16.00   0.50    0.10    --  -47.66  19.00 -60.00   76
 13  ω    -68.00 -36.00   0.50    0.40    -- -104.50  61.00 -90.00   64
 14  ω    -76.00 -32.00   0.50    0.40    -- -104.50  72.00 -68.00   88
 15  ω    -66.00 -40.00   0.50    0.40    -- -104.50  61.00 -30.00   52
 16  ω    -66.00 -32.00   0.50    0.40    -- -104.50  61.00  60.00   68
 17  ω    -20.00  28.00   0.50    0.10    --  -47.66  19.00  90.00   96
 18  ω    -97.00 -72.00   0.50    0.10    --  -47.66 -72.00 161.00   50
 19  ω   -149.00-119.00   0.50    0.40    -- -104.50 -72.00 161.00   60
 20  ω   -173.00 -91.00   0.50    0.40    -- -104.50 -15.00 150.00  164
 21  ω   -173.00-119.00   0.50    0.40    -- -104.50 -45.00  60.00  108
 22  ω   -121.00 -93.00   0.50    0.40    -- -104.50 -30.00 -60.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0507698000
_diffrn_orient_matrix_UB_12      0.0655870000
_diffrn_orient_matrix_UB_13      0.0353902000
_diffrn_orient_matrix_UB_21      -0.0073846000
_diffrn_orient_matrix_UB_22      0.0693051000
_diffrn_orient_matrix_UB_23      -0.0499608000
_diffrn_orient_matrix_UB_31      -0.0397832000
_diffrn_orient_matrix_UB_32      0.0708472000
_diffrn_orient_matrix_UB_33      0.0161632000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7020
_reflns_number_total             8112
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+10.4834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1261
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C18(H18), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C40(H40), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_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
V1 V 0.26682(2) 0.82249(3) 0.34454(2) 0.02347(11) Uani 1 1 d . . . . .
Cl1 Cl 0.19772(2) 0.85718(4) 0.26315(2) 0.03491(14) Uani 1 1 d . . . . .
Cl2 Cl 0.27515(2) 0.98558(4) 0.37937(2) 0.02983(13) Uani 1 1 d . . . . .
P1 P 0.27884(2) 0.66166(4) 0.29863(2) 0.02557(13) Uani 1 1 d . . . . .
O1 O 0.34390(6) 0.80711(11) 0.37011(6) 0.0255(3) Uani 1 1 d . . . . .
N1 N 0.23914(7) 0.74971(14) 0.37986(7) 0.0266(4) Uani 1 1 d . . . . .
C1 C 0.21734(9) 0.68562(16) 0.40941(9) 0.0266(4) Uani 1 1 d . . . . .
C2 C 0.15911(10) 0.66104(18) 0.38736(10) 0.0326(5) Uani 1 1 d . . . . .
C3 C 0.13883(11) 0.59614(19) 0.41811(11) 0.0366(5) Uani 1 1 d . . . . .
H3 H 0.099954 0.578585 0.404663 0.044 Uiso 1 1 calc R U . . .
C4 C 0.17456(12) 0.55658(19) 0.46818(12) 0.0396(6) Uani 1 1 d . . . . .
H4 H 0.159794 0.512850 0.488695 0.047 Uiso 1 1 calc R U . . .
C5 C 0.23148(11) 0.58026(18) 0.48849(10) 0.0339(5) Uani 1 1 d . . . . .
H5 H 0.255340 0.551565 0.522538 0.041 Uiso 1 1 calc R U . . .
C6 C 0.25431(10) 0.64510(17) 0.46004(9) 0.0285(5) Uani 1 1 d . . . . .
C7 C 0.31583(10) 0.67101(18) 0.48131(10) 0.0319(5) Uani 1 1 d . . . . .
H7A H 0.332574 0.645581 0.455553 0.048 Uiso 1 1 calc R U . . .
H7B H 0.334599 0.638426 0.517253 0.048 Uiso 1 1 calc R U . . .
H7C H 0.320562 0.745968 0.485048 0.048 Uiso 1 1 calc R U . . .
C8 C 0.12161(11) 0.6980(2) 0.33151(12) 0.0416(6) Uani 1 1 d . . . . .
H8A H 0.131026 0.661256 0.303336 0.062 Uiso 1 1 calc R U . . .
H8B H 0.127140 0.772174 0.328484 0.062 Uiso 1 1 calc R U . . .
H8C H 0.082157 0.684622 0.326208 0.062 Uiso 1 1 calc R U . . .
C9 C 0.23713(9) 0.55069(17) 0.30202(10) 0.0294(5) Uani 1 1 d . . . . .
C10 C 0.24903(10) 0.49981(18) 0.35138(10) 0.0320(5) Uani 1 1 d . . . . .
H10 H 0.281592 0.518072 0.382220 0.038 Uiso 1 1 calc R U . . .
C11 C 0.21372(12) 0.42219(19) 0.35622(13) 0.0418(6) Uani 1 1 d . . . . .
H11 H 0.221979 0.387466 0.390249 0.050 Uiso 1 1 calc R U . . .
C12 C 0.16629(12) 0.3957(2) 0.31101(15) 0.0496(7) Uani 1 1 d . . . . .
H12 H 0.141216 0.344540 0.314592 0.059 Uiso 1 1 calc R U . . .
C13 C 0.15521(11) 0.4430(2) 0.26078(15) 0.0509(8) Uani 1 1 d . . . . .
H13 H 0.123734 0.421902 0.229586 0.061 Uiso 1 1 calc R U . . .
C14 C 0.19017(10) 0.5217(2) 0.25594(12) 0.0395(6) Uani 1 1 d . . . . .
H14 H 0.182265 0.555488 0.221701 0.047 Uiso 1 1 calc R U . . .
C15 C 0.35207(9) 0.63895(17) 0.33947(9) 0.0259(4) Uani 1 1 d . . . . .
C16 C 0.37683(9) 0.72413(16) 0.37231(8) 0.0234(4) Uani 1 1 d . . . . .
C17 C 0.43475(9) 0.72514(17) 0.40540(9) 0.0259(4) Uani 1 1 d . . . . .
C18 C 0.46494(9) 0.63760(17) 0.40291(10) 0.0284(5) Uani 1 1 d . . . . .
H18 H 0.503624 0.634623 0.426145 0.034 Uiso 1 1 calc R U . . .
C19 C 0.44205(9) 0.55304(17) 0.36826(10) 0.0293(5) Uani 1 1 d . . . . .
C20 C 0.38472(9) 0.55452(17) 0.33652(10) 0.0285(5) Uani 1 1 d . . . . .
H20 H 0.367838 0.498278 0.312921 0.034 Uiso 1 1 calc R U . . .
C21 C 0.48100(10) 0.46411(19) 0.36636(12) 0.0382(6) Uani 1 1 d . . . . .
C22 C 0.53178(10) 0.5047(2) 0.35538(11) 0.0379(6) Uani 1 1 d . . . . .
C23 C 0.52919(14) 0.5940(3) 0.32639(14) 0.0555(8) Uani 1 1 d . . . . .
H23 H 0.495228 0.632817 0.313272 0.067 Uiso 1 1 calc R U . . .
C24 C 0.57633(18) 0.6282(3) 0.31606(18) 0.0739(11) Uani 1 1 d . . . . .
H24 H 0.574514 0.690650 0.296504 0.089 Uiso 1 1 calc R U . . .
C25 C 0.62510(17) 0.5716(4) 0.33418(19) 0.0788(12) Uani 1 1 d . . . . .
H25 H 0.657375 0.595571 0.327926 0.095 Uiso 1 1 calc R U . . .
C26 C 0.62737(15) 0.4796(4) 0.36155(18) 0.0748(12) Uani 1 1 d . . . . .
H26 H 0.660843 0.439390 0.373279 0.090 Uiso 1 1 calc R U . . .
C27 C 0.58120(12) 0.4466(3) 0.37173(14) 0.0545(8) Uani 1 1 d . . . . .
H27 H 0.582890 0.382961 0.390255 0.065 Uiso 1 1 calc R U . . .
C28 C 0.45103(12) 0.3867(2) 0.32036(16) 0.0561(9) Uani 1 1 d . . . . .
H28A H 0.419081 0.355870 0.326980 0.084 Uiso 1 1 calc R U . . .
H28B H 0.477546 0.332447 0.319872 0.084 Uiso 1 1 calc R U . . .
H28C H 0.437352 0.422521 0.284886 0.084 Uiso 1 1 calc R U . . .
C29 C 0.49976(14) 0.4083(2) 0.42276(16) 0.0582(8) Uani 1 1 d . . . . .
H29A H 0.522881 0.455054 0.451731 0.087 Uiso 1 1 calc R U . . .
H29B H 0.521858 0.346981 0.421879 0.087 Uiso 1 1 calc R U . . .
H29C H 0.466396 0.387594 0.430261 0.087 Uiso 1 1 calc R U . . .
C30 C 0.46225(9) 0.82123(17) 0.43952(9) 0.0279(5) Uani 1 1 d . . . . .
C31 C 0.46120(9) 0.90907(17) 0.39937(9) 0.0294(5) Uani 1 1 d . . . . .
C32 C 0.43369(11) 1.00279(18) 0.39792(11) 0.0360(5) Uani 1 1 d . . . . .
H32 H 0.412389 1.012295 0.420581 0.043 Uiso 1 1 calc R U . . .
C33 C 0.43713(12) 1.0823(2) 0.36370(12) 0.0453(7) Uani 1 1 d . . . . .
H33 H 0.418346 1.145651 0.363375 0.054 Uiso 1 1 calc R U . . .
C34 C 0.46747(13) 1.0701(2) 0.33032(13) 0.0498(7) Uani 1 1 d . . . . .
H34 H 0.470179 1.125152 0.307510 0.060 Uiso 1 1 calc R U . . .
C35 C 0.49410(12) 0.9769(2) 0.33015(12) 0.0449(6) Uani 1 1 d . . . . .
H35 H 0.514614 0.967473 0.306757 0.054 Uiso 1 1 calc R U . . .
C36 C 0.49063(10) 0.8974(2) 0.36435(11) 0.0374(5) Uani 1 1 d . . . . .
H36 H 0.508755 0.833682 0.363827 0.045 Uiso 1 1 calc R U . . .
C37 C 0.43226(10) 0.85020(19) 0.47857(10) 0.0343(5) Uani 1 1 d . . . . .
H37A H 0.433003 0.791252 0.502247 0.051 Uiso 1 1 calc R U . . .
H37B H 0.393067 0.868936 0.457080 0.051 Uiso 1 1 calc R U . . .
H37C H 0.451557 0.908903 0.501341 0.051 Uiso 1 1 calc R U . . .
C38 C 0.52447(10) 0.8018(2) 0.47574(10) 0.0355(5) Uani 1 1 d . . . . .
H38A H 0.545445 0.783234 0.452407 0.053 Uiso 1 1 calc R U . . .
H38B H 0.526896 0.745345 0.501383 0.053 Uiso 1 1 calc R U . . .
H38C H 0.540678 0.864487 0.496470 0.053 Uiso 1 1 calc R U . . .
C39 C 0.27228(12) 0.6718(2) 0.22763(10) 0.0389(6) Uani 1 1 d . . . . .
H39A H 0.299125 0.723152 0.224524 0.058 Uiso 1 1 calc R U . . .
H39B H 0.233833 0.693122 0.204988 0.058 Uiso 1 1 calc R U . . .
H39C H 0.280326 0.604771 0.214908 0.058 Uiso 1 1 calc R U . . .
C40 C 0.36731(12) 0.3988(2) 0.46183(15) 0.0543(8) Uani 1 1 d . . . . .
H40 H 0.385383 0.460136 0.457099 0.065 Uiso 1 1 calc R U . . .
C41 C 0.35616(14) 0.3857(3) 0.50828(17) 0.0657(10) Uani 1 1 d . . . . .
H41 H 0.366648 0.437042 0.536134 0.079 Uiso 1 1 calc R U . . .
C42 C 0.32871(16) 0.2945(4) 0.51460(18) 0.0744(11) Uani 1 1 d . . . . .
H42 H 0.320235 0.283673 0.546584 0.089 Uiso 1 1 calc R U . . .
C43 C 0.31439(14) 0.2210(3) 0.47286(17) 0.0624(9) Uani 1 1 d . . . . .
H43 H 0.295790 0.159387 0.476251 0.075 Uiso 1 1 calc R U . . .
C44 C 0.32680(13) 0.2367(2) 0.42756(15) 0.0564(8) Uani 1 1 d . . . . .
H44 H 0.317201 0.185607 0.399607 0.068 Uiso 1 1 calc R U . . .
C45 C 0.35270(14) 0.3242(2) 0.42153(15) 0.0541(8) Uani 1 1 d . . . . .
H45 H 0.360866 0.334331 0.389325 0.065 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
V1 Cl1 2.2528(6) . ?
V1 Cl2 2.2818(6) . ?
V1 P1 2.4827(6) . ?
V1 O1 1.8402(15) . ?
V1 N1 1.6523(19) . ?
P1 C9 1.812(2) . ?
P1 C15 1.802(2) . ?
P1 C39 1.809(3) . ?
O1 C16 1.354(2) . ?
N1 C1 1.385(3) . ?
C1 C2 1.418(3) . ?
C1 C6 1.414(3) . ?
C2 C3 1.391(4) . ?
C2 C8 1.500(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 C7 1.497(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.382(3) . ?
C9 C14 1.401(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(3) . ?
C15 C20 1.395(3) . ?
C16 C17 1.411(3) . ?
C17 C18 1.387(3) . ?
C17 C30 1.543(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.405(3) . ?
C19 C20 1.391(3) . ?
C19 C21 1.536(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.522(4) . ?
C21 C28 1.537(4) . ?
C21 C29 1.553(4) . ?
C22 C23 1.373(4) . ?
C22 C27 1.394(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.370(5) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.544(3) . ?
C30 C37 1.534(3) . ?
C30 C38 1.540(3) . ?
C31 C32 1.397(3) . ?
C31 C36 1.392(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(4) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.359(6) . ?
C40 C45 1.378(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.415(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.352(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.352(5) . ?
C45 H45 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
Cl1 V1 Cl2 96.76(2) . . ?
Cl1 V1 P1 84.45(2) . . ?
Cl2 V1 P1 164.23(3) . . ?
O1 V1 Cl1 136.34(5) . . ?
O1 V1 Cl2 91.50(5) . . ?
O1 V1 P1 77.16(5) . . ?
N1 V1 Cl1 107.25(7) . . ?
N1 V1 Cl2 107.55(7) . . ?
N1 V1 P1 86.93(6) . . ?
N1 V1 O1 110.84(8) . . ?
C9 P1 V1 117.59(8) . . ?
C15 P1 V1 97.88(7) . . ?
C15 P1 C9 109.92(10) . . ?
C15 P1 C39 107.64(12) . . ?
C39 P1 V1 117.10(9) . . ?
C39 P1 C9 106.01(12) . . ?
C16 O1 V1 131.72(13) . . ?
C1 N1 V1 177.77(16) . . ?
N1 C1 C2 119.0(2) . . ?
N1 C1 C6 118.7(2) . . ?
C6 C1 C2 122.3(2) . . ?
C1 C2 C8 121.3(2) . . ?
C3 C2 C1 117.3(2) . . ?
C3 C2 C8 121.2(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 120.6(2) . . ?
C5 C6 C1 117.5(2) . . ?
C5 C6 C7 121.8(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 119.70(18) . . ?
C10 C9 C14 120.0(2) . . ?
C14 C9 P1 120.11(19) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 120.3 . . ?
C13 C14 C9 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C16 C15 P1 111.68(16) . . ?
C20 C15 P1 127.25(17) . . ?
C20 C15 C16 120.7(2) . . ?
O1 C16 C15 117.99(18) . . ?
O1 C16 C17 120.82(19) . . ?
C15 C16 C17 121.16(19) . . ?
C16 C17 C30 120.82(19) . . ?
C18 C17 C16 115.97(19) . . ?
C18 C17 C30 123.14(19) . . ?
C17 C18 H18 117.8 . . ?
C17 C18 C19 124.3(2) . . ?
C19 C18 H18 117.8 . . ?
C18 C19 C21 119.2(2) . . ?
C20 C19 C18 118.0(2) . . ?
C20 C19 C21 122.8(2) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.7(2) . . ?
C19 C20 H20 120.1 . . ?
C19 C21 C28 112.0(2) . . ?
C19 C21 C29 107.1(2) . . ?
C22 C21 C19 110.7(2) . . ?
C22 C21 C28 106.8(2) . . ?
C22 C21 C29 110.9(2) . . ?
C28 C21 C29 109.3(3) . . ?
C23 C22 C21 121.7(2) . . ?
C23 C22 C27 118.6(3) . . ?
C27 C22 C21 119.5(3) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.2(4) . . ?
C26 C27 H27 119.4 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C30 C31 108.17(18) . . ?
C37 C30 C17 110.58(19) . . ?
C37 C30 C31 112.73(19) . . ?
C37 C30 C38 106.57(19) . . ?
C38 C30 C17 111.67(18) . . ?
C38 C30 C31 107.10(19) . . ?
C32 C31 C30 122.8(2) . . ?
C36 C31 C30 119.4(2) . . ?
C36 C31 C32 117.7(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.7(3) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.5(3) . . ?
C35 C36 H36 119.2 . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P1 C39 H39A 109.5 . . ?
P1 C39 H39B 109.5 . . ?
P1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 H40 119.6 . . ?
C41 C40 C45 120.7(3) . . ?
C45 C40 H40 119.6 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.1(3) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 120.7 . . ?
C43 C42 C41 118.5(4) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.9(3) . . ?
C45 C44 H44 119.6 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.4(4) . . ?
C44 C45 H45 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 P1 C9 C10 -70.43(19) . . . . ?
V1 P1 C9 C14 104.36(19) . . . . ?
V1 P1 C15 C16 -11.18(16) . . . . ?
V1 P1 C15 C20 176.0(2) . . . . ?
V1 O1 C16 C15 17.3(3) . . . . ?
V1 O1 C16 C17 -164.80(15) . . . . ?
Cl1 V1 O1 C16 -87.13(19) . . . . ?
Cl2 V1 O1 C16 171.45(17) . . . . ?
P1 V1 O1 C16 -19.62(17) . . . . ?
P1 C9 C10 C11 172.70(18) . . . . ?
P1 C9 C14 C13 -173.4(2) . . . . ?
P1 C15 C16 O1 1.4(3) . . . . ?
P1 C15 C16 C17 -176.55(17) . . . . ?
P1 C15 C20 C19 174.93(18) . . . . ?
O1 C16 C17 C18 -177.55(19) . . . . ?
O1 C16 C17 C30 -0.6(3) . . . . ?
N1 V1 O1 C16 62.02(19) . . . . ?
N1 C1 C2 C3 179.7(2) . . . . ?
N1 C1 C2 C8 3.6(3) . . . . ?
N1 C1 C6 C5 -179.32(19) . . . . ?
N1 C1 C6 C7 0.0(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
C2 C1 C6 C7 178.6(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C7 -179.7(2) . . . . ?
C6 C1 C2 C3 1.2(3) . . . . ?
C6 C1 C2 C8 -175.0(2) . . . . ?
C8 C2 C3 C4 175.7(2) . . . . ?
C9 P1 C15 C16 -134.38(16) . . . . ?
C9 P1 C15 C20 52.8(2) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C9 C14 C13 1.4(4) . . . . ?
C10 C11 C12 C13 2.6(4) . . . . ?
C11 C12 C13 C14 -3.3(4) . . . . ?
C12 C13 C14 C9 1.3(4) . . . . ?
C14 C9 C10 C11 -2.1(3) . . . . ?
C15 P1 C9 C10 40.3(2) . . . . ?
C15 P1 C9 C14 -144.92(19) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C15 C16 C17 C30 177.3(2) . . . . ?
C16 C15 C20 C19 2.7(3) . . . . ?
C16 C17 C18 C19 3.1(3) . . . . ?
C16 C17 C30 C31 -66.8(3) . . . . ?
C16 C17 C30 C37 57.1(3) . . . . ?
C16 C17 C30 C38 175.6(2) . . . . ?
C17 C18 C19 C20 -3.6(4) . . . . ?
C17 C18 C19 C21 175.6(2) . . . . ?
C17 C30 C31 C32 120.2(2) . . . . ?
C17 C30 C31 C36 -62.6(3) . . . . ?
C18 C17 C30 C31 109.9(2) . . . . ?
C18 C17 C30 C37 -126.2(2) . . . . ?
C18 C17 C30 C38 -7.7(3) . . . . ?
C18 C19 C20 C15 0.6(3) . . . . ?
C18 C19 C21 C22 -52.3(3) . . . . ?
C18 C19 C21 C28 -171.4(2) . . . . ?
C18 C19 C21 C29 68.8(3) . . . . ?
C19 C21 C22 C23 -28.2(4) . . . . ?
C19 C21 C22 C27 156.3(2) . . . . ?
C20 C15 C16 O1 174.8(2) . . . . ?
C20 C15 C16 C17 -3.2(3) . . . . ?
C20 C19 C21 C22 126.9(2) . . . . ?
C20 C19 C21 C28 7.8(4) . . . . ?
C20 C19 C21 C29 -112.0(3) . . . . ?
C21 C19 C20 C15 -178.6(2) . . . . ?
C21 C22 C23 C24 -178.8(3) . . . . ?
C21 C22 C27 C26 178.7(3) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C23 C22 C27 C26 3.0(4) . . . . ?
C23 C24 C25 C26 1.5(7) . . . . ?
C24 C25 C26 C27 -1.7(6) . . . . ?
C25 C26 C27 C22 -0.6(5) . . . . ?
C27 C22 C23 C24 -3.2(5) . . . . ?
C28 C21 C22 C23 94.0(3) . . . . ?
C28 C21 C22 C27 -81.5(3) . . . . ?
C29 C21 C22 C23 -147.0(3) . . . . ?
C29 C21 C22 C27 37.5(3) . . . . ?
C30 C17 C18 C19 -173.7(2) . . . . ?
C30 C31 C32 C33 175.5(2) . . . . ?
C30 C31 C36 C35 -175.6(2) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C31 C36 C35 1.8(3) . . . . ?
C32 C33 C34 C35 1.1(4) . . . . ?
C33 C34 C35 C36 -1.1(4) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C36 C31 C32 C33 -1.8(3) . . . . ?
C37 C30 C31 C32 -2.4(3) . . . . ?
C37 C30 C31 C36 174.9(2) . . . . ?
C38 C30 C31 C32 -119.3(2) . . . . ?
C38 C30 C31 C36 58.0(3) . . . . ?
C39 P1 C9 C10 156.35(19) . . . . ?
C39 P1 C9 C14 -28.9(2) . . . . ?
C39 P1 C15 C16 110.59(17) . . . . ?
C39 P1 C15 C20 -62.3(2) . . . . ?
C40 C41 C42 C43 0.4(5) . . . . ?
C41 C40 C45 C44 0.2(5) . . . . ?
C41 C42 C43 C44 0.3(5) . . . . ?
C42 C43 C44 C45 -0.7(5) . . . . ?
C43 C44 C45 C40 0.5(5) . . . . ?
C45 C40 C41 C42 -0.6(5) . . . . ?

_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 1.341
_oxdiff_exptl_absorpt_empirical_full_min 0.731
