# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_ov_tokura_230516_1_autored
_database_code_depnum_ccdc_archive 'CCDC 2279968'
loop_
_audit_author_name
_audit_author_address
'Koji Hirano'
;Osaka University
Japan
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2024-02-09 downloaded from the CCDC.
;
_audit_creation_date             2023-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C39 H51 O P Si)'
_chemical_formula_sum            'C78 H102 O2 P2 Si2'
_chemical_formula_weight         1189.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 '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                   14.1352(4)
_cell_length_b                   15.4491(5)
_cell_length_c                   19.4502(6)
_cell_angle_alpha                85.750(2)
_cell_angle_beta                 69.641(2)
_cell_angle_gamma                64.337(3)
_cell_volume                     3574.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25319
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.5470
_cell_measurement_theta_min      2.2660
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_min  0.71660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.614
_oxdiff_exptl_absorpt_empirical_full_max 1.513
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.595
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.145
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50267
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.637
_diffrn_reflns_theta_min         2.243
_diffrn_ambient_temperature      123(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.791
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13472
_reflns_number_total             17437
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.669
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         17437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0916
_refine_ls_restrained_S_all      1.095
_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)+(0.1306P)²+13.1032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2915
_refine_ls_wR_factor_ref         0.3000
_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 Ternary CH refined with riding coordinates:
 C35(H35), C77(H77), C30(H30), C72(H72), C74(H74), C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 C63(H63), C62(H62), C50(H50), C21(H21), C20(H20), C17(H17), C18(H18),
 C59(H59), C47(H47), C5(H5), C48(H48), C6(H6), C3(H3), C60(H60), C11(H11),
 C15(H15), C57(H57), C14(H14), C53(H53), C13(H13), C12(H12), C56(H56), C54(H54),
  C55(H55)
2.c Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C37(H37A,H37B,H37C), C40(H40A,H40B,
 H40C), C73(H73A,H73B,H73C), C41(H41A,H41B,H41C), C79(H79A,H79B,H79C), C84(H84A,
 H84B,H84C), C36(H36A,H36B,H36C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C),
 C78(H78A,H78B,H78C), C38(H38A,H38B,H38C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C34(H34A,H34B,H34C), C80(H80A,
 H80B,H80C), C33(H33A,H33B,H33C), C76(H76A,H76B,H76C), C42(H42A,H42B,H42C),
 C67(H67A,H67B,H67C), C75(H75A,H75B,H75C)
;
_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
P1 P 0.16791(8) 0.69518(6) 0.44871(5) 0.0194(2) Uani 1 1 d . . . . .
P43 P 0.30359(7) 0.79798(7) 0.04327(5) 0.0199(2) Uani 1 1 d . . . . .
Si29 Si 0.33850(9) 0.94453(7) 0.47068(6) 0.0218(2) Uani 1 1 d . . . . .
Si71 Si 0.72395(8) 0.57674(8) 0.05276(6) 0.0224(2) Uani 1 1 d . . . . .
O26 O 0.1393(2) 0.6849(2) 0.52873(15) 0.0261(6) Uani 1 1 d . . . . .
O68 O 0.3401(2) 0.8094(2) -0.03641(16) 0.0296(6) Uani 1 1 d . . . . .
C16 C 0.0368(3) 0.9348(3) 0.34655(19) 0.0191(7) Uani 1 1 d . . . . .
C45 C 0.2893(3) 0.6493(2) 0.11490(19) 0.0177(6) Uani 1 1 d . . . . .
C19 C -0.0120(3) 1.1114(3) 0.2813(2) 0.0219(7) Uani 1 1 d . . . . .
C63 C 0.4132(3) 0.4756(3) 0.1116(2) 0.0217(7) Uani 1 1 d . . . . .
H63 H 0.455569 0.478655 0.063507 0.026 Uiso 1 1 calc R . . . .
C9 C 0.1437(3) 0.8137(2) 0.4173(2) 0.0198(7) Uani 1 1 d . . . . .
C62 C 0.4462(3) 0.3897(3) 0.1435(2) 0.0229(7) Uani 1 1 d . . . . .
H62 H 0.509706 0.335768 0.116450 0.027 Uiso 1 1 calc R . . . .
C58 C 0.3179(3) 0.5579(2) 0.14971(19) 0.0189(7) Uani 1 1 d . . . . .
C50 C 0.0649(3) 0.8720(3) 0.08351(19) 0.0199(7) Uani 1 1 d . . . . .
H50 H 0.062653 0.926683 0.059222 0.024 Uiso 1 1 calc R . . . .
C21 C 0.0063(3) 1.0202(3) 0.3865(2) 0.0216(7) Uani 1 1 d . . . . .
H21 H 0.002778 1.018710 0.435234 0.026 Uiso 1 1 calc R . . . .
C61 C 0.3847(3) 0.3831(3) 0.2164(2) 0.0246(7) Uani 1 1 d . . . . .
C8 C 0.0712(3) 0.8421(2) 0.37921(19) 0.0184(6) Uani 1 1 d . . . . .
C69 C 0.4822(3) 0.6410(3) 0.0662(2) 0.0205(7) Uani 1 1 d . . . . .
C20 C -0.0185(3) 1.1069(3) 0.3549(2) 0.0220(7) Uani 1 1 d . . . . .
H20 H -0.039802 1.162900 0.382847 0.026 Uiso 1 1 calc R . . . .
C17 C 0.0370(3) 0.9401(3) 0.2746(2) 0.0207(7) Uani 1 1 d . . . . .
H17 H 0.052096 0.885200 0.247967 0.025 Uiso 1 1 calc R . . . .
C7 C 0.0325(3) 0.7686(2) 0.37318(19) 0.0185(7) Uani 1 1 d . . . . .
C18 C 0.0150(3) 1.0269(3) 0.2424(2) 0.0230(7) Uani 1 1 d . . . . .
H18 H 0.018322 1.028513 0.193693 0.028 Uiso 1 1 calc R . . . .
C51 C 0.1659(3) 0.8023(2) 0.08624(19) 0.0181(6) Uani 1 1 d . . . . .
C59 C 0.2540(3) 0.5505(3) 0.2211(2) 0.0226(7) Uani 1 1 d . . . . .
H59 H 0.187574 0.602993 0.246872 0.027 Uiso 1 1 calc R . . . .
C49 C -0.0345(3) 0.8609(3) 0.1173(2) 0.0199(7) Uani 1 1 d . . . . .
C47 C 0.0766(3) 0.7050(3) 0.1532(2) 0.0210(7) Uani 1 1 d . . . . .
H47 H 0.079684 0.649197 0.176013 0.025 Uiso 1 1 calc R . . . .
C46 C 0.1733(3) 0.7175(2) 0.12067(19) 0.0178(6) Uani 1 1 d . . . . .
C5 C -0.0761(3) 0.7024(3) 0.3437(2) 0.0229(7) Uani 1 1 d . . . . .
H5 H -0.128069 0.708834 0.322372 0.027 Uiso 1 1 calc R . . . .
C35 C 0.2464(3) 1.0782(3) 0.4887(2) 0.0260(8) Uani 1 1 d . . . . .
H35 H 0.186055 1.087664 0.536020 0.031 Uiso 1 1 calc R . . . .
C44 C 0.3672(3) 0.6811(2) 0.0750(2) 0.0192(7) Uani 1 1 d . . . . .
C48 C -0.0261(3) 0.7768(3) 0.1516(2) 0.0218(7) Uani 1 1 d . . . . .
H48 H -0.090637 0.767990 0.174310 0.026 Uiso 1 1 calc R . . . .
C6 C -0.0454(3) 0.7774(3) 0.3415(2) 0.0213(7) Uani 1 1 d . . . . .
H6 H -0.076606 0.832654 0.319124 0.026 Uiso 1 1 calc R . . . .
C27 C 0.2035(3) 0.8610(3) 0.4295(2) 0.0209(7) Uani 1 1 d . . . . .
C4 C -0.0319(3) 0.6183(3) 0.3765(2) 0.0219(7) Uani 1 1 d . . . . .
C2 C 0.0775(3) 0.6842(3) 0.40647(19) 0.0189(7) Uani 1 1 d . . . . .
C10 C 0.3122(3) 0.6180(3) 0.3968(2) 0.0244(7) Uani 1 1 d . . . . .
C3 C 0.0459(3) 0.6106(3) 0.4087(2) 0.0220(7) Uani 1 1 d . . . . .
H3 H 0.076495 0.555729 0.431548 0.026 Uiso 1 1 calc R . . . .
C52 C 0.3208(3) 0.8782(3) 0.0956(3) 0.0287(8) Uani 1 1 d . . . . .
C81 C -0.1448(3) 0.9365(3) 0.1112(2) 0.0239(7) Uani 1 1 d . . . . .
C70 C 0.5796(3) 0.6151(3) 0.0581(2) 0.0237(7) Uani 1 1 d . . . . .
C28 C 0.2613(3) 0.8916(3) 0.4430(2) 0.0241(7) Uani 1 1 d . . . . .
C60 C 0.2899(3) 0.4643(3) 0.2537(2) 0.0255(8) Uani 1 1 d . . . . .
H60 H 0.248521 0.461663 0.302188 0.031 Uiso 1 1 calc R . . . .
C22 C -0.0307(4) 1.2068(3) 0.2463(2) 0.0292(8) Uani 1 1 d . . . . .
C39 C -0.0737(4) 0.5405(3) 0.3828(2) 0.0285(8) Uani 1 1 d . . . . .
C77 C 0.7923(3) 0.4414(3) 0.0361(2) 0.0296(8) Uani 1 1 d . . . . .
H77 H 0.786758 0.426464 -0.010067 0.036 Uiso 1 1 calc R . . . .
C64 C 0.4265(4) 0.2874(3) 0.2506(3) 0.0344(9) Uani 1 1 d . . . . .
C30 C 0.3651(4) 0.8885(3) 0.5565(2) 0.0312(9) Uani 1 1 d . . . . .
H30 H 0.437757 0.883768 0.553734 0.037 Uiso 1 1 calc R . . . .
C82 C -0.1598(4) 1.0393(3) 0.1244(3) 0.0328(9) Uani 1 1 d . . . . .
H82A H -0.164300 1.049570 0.173711 0.049 Uiso 1 1 calc GR . . . .
H82B H -0.227558 1.085106 0.117589 0.049 Uiso 1 1 calc GR . . . .
H82C H -0.097052 1.047469 0.090045 0.049 Uiso 1 1 calc GR . . . .
C72 C 0.7932(4) 0.6322(3) -0.0264(2) 0.0317(9) Uani 1 1 d . . . . .
H72 H 0.865015 0.620597 -0.022743 0.038 Uiso 1 1 calc R . . . .
C11 C 0.3780(4) 0.5523(3) 0.4339(3) 0.0375(10) Uani 1 1 d . . . . .
H11 H 0.347507 0.549024 0.484261 0.045 Uiso 1 1 calc R . . . .
C83 C -0.1405(4) 0.9219(3) 0.0325(3) 0.0354(10) Uani 1 1 d . . . . .
H83A H -0.074827 0.925067 -0.002452 0.053 Uiso 1 1 calc GR . . . .
H83B H -0.206143 0.971592 0.025581 0.053 Uiso 1 1 calc GR . . . .
H83C H -0.137959 0.860040 0.025249 0.053 Uiso 1 1 calc GR . . . .
C37 C 0.1890(4) 1.1233(3) 0.4326(3) 0.0398(11) Uani 1 1 d . . . . .
H37A H 0.244836 1.117671 0.385375 0.060 Uiso 1 1 calc GR . . . .
H37B H 0.139624 1.190155 0.448292 0.060 Uiso 1 1 calc GR . . . .
H37C H 0.146725 1.090291 0.428946 0.060 Uiso 1 1 calc GR . . . .
C40 C 0.0144(4) 0.4408(3) 0.3879(3) 0.0352(10) Uani 1 1 d . . . . .
H40A H 0.078259 0.421223 0.343081 0.053 Uiso 1 1 calc GR . . . .
H40B H -0.016852 0.395203 0.395275 0.053 Uiso 1 1 calc GR . . . .
H40C H 0.037076 0.443309 0.428551 0.053 Uiso 1 1 calc GR . . . .
C15 C 0.3594(4) 0.6223(3) 0.3214(2) 0.0342(9) Uani 1 1 d . . . . .
H15 H 0.315886 0.666454 0.296859 0.041 Uiso 1 1 calc R . . . .
C57 C 0.2970(4) 0.8749(4) 0.1711(3) 0.0389(10) Uani 1 1 d . . . . .
H57 H 0.273108 0.829748 0.195072 0.047 Uiso 1 1 calc R . . . .
C73 C 0.8196(5) 0.5849(4) -0.1013(3) 0.0424(11) Uani 1 1 d . . . . .
H73A H 0.871318 0.518131 -0.105743 0.064 Uiso 1 1 calc GR . . . .
H73B H 0.852338 0.616923 -0.139730 0.064 Uiso 1 1 calc GR . . . .
H73C H 0.751680 0.589876 -0.105372 0.064 Uiso 1 1 calc GR . . . .
C41 C -0.1770(4) 0.5680(3) 0.4533(3) 0.0444(12) Uani 1 1 d . . . . .
H41A H -0.157570 0.574436 0.494662 0.067 Uiso 1 1 calc GR . . . .
H41B H -0.202653 0.518611 0.460214 0.067 Uiso 1 1 calc GR . . . .
H41C H -0.235427 0.628088 0.449218 0.067 Uiso 1 1 calc GR . . . .
C79 C 0.7319(4) 0.3936(3) 0.0957(3) 0.0429(11) Uani 1 1 d . . . . .
H79A H 0.740082 0.402326 0.141317 0.064 Uiso 1 1 calc GR . . . .
H79B H 0.764047 0.325981 0.081161 0.064 Uiso 1 1 calc GR . . . .
H79C H 0.653767 0.422621 0.101921 0.064 Uiso 1 1 calc GR . . . .
C84 C -0.2469(4) 0.9265(4) 0.1663(3) 0.0416(11) Uani 1 1 d . . . . .
H84A H -0.244548 0.866103 0.154661 0.062 Uiso 1 1 calc GR . . . .
H84B H -0.314252 0.978441 0.163530 0.062 Uiso 1 1 calc GR . . . .
H84C H -0.245762 0.928542 0.215207 0.062 Uiso 1 1 calc GR . . . .
C74 C 0.7144(4) 0.6194(4) 0.1449(2) 0.0347(9) Uani 1 1 d . . . . .
H74 H 0.703031 0.572128 0.179199 0.042 Uiso 1 1 calc R . . . .
C36 C 0.3079(4) 1.1349(3) 0.4988(3) 0.0374(10) Uani 1 1 d . . . . .
H36A H 0.336296 1.111073 0.538023 0.056 Uiso 1 1 calc GR . . . .
H36B H 0.256821 1.201998 0.510637 0.056 Uiso 1 1 calc GR . . . .
H36C H 0.369113 1.126866 0.453989 0.056 Uiso 1 1 calc GR . . . .
C23 C 0.0520(5) 1.2417(3) 0.2550(3) 0.0397(11) Uani 1 1 d . . . . .
H23A H 0.039778 1.249735 0.306355 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.040185 1.302203 0.234179 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.127520 1.194858 0.229982 0.060 Uiso 1 1 calc GR . . . .
C31 C 0.2785(4) 0.9484(4) 0.6286(3) 0.0444(12) Uani 1 1 d . . . . .
H31A H 0.278049 1.010677 0.628980 0.067 Uiso 1 1 calc GR . . . .
H31B H 0.297458 0.916171 0.669387 0.067 Uiso 1 1 calc GR . . . .
H31C H 0.205538 0.955977 0.632836 0.067 Uiso 1 1 calc GR . . . .
C78 C 0.9173(4) 0.3959(4) 0.0248(3) 0.0453(12) Uani 1 1 d . . . . .
H78A H 0.952992 0.429431 -0.010148 0.068 Uiso 1 1 calc GR . . . .
H78B H 0.950814 0.329355 0.006672 0.068 Uiso 1 1 calc GR . . . .
H78C H 0.926364 0.400346 0.070907 0.068 Uiso 1 1 calc GR . . . .
C38 C 0.3741(5) 0.7860(4) 0.5599(3) 0.0487(13) Uani 1 1 d . . . . .
H38A H 0.303108 0.788006 0.565218 0.073 Uiso 1 1 calc GR . . . .
H38B H 0.394980 0.758274 0.601253 0.073 Uiso 1 1 calc GR . . . .
H38C H 0.430030 0.747528 0.515367 0.073 Uiso 1 1 calc GR . . . .
C24 C -0.0089(6) 1.1956(4) 0.1642(3) 0.0463(13) Uani 1 1 d . . . . .
H24A H 0.064025 1.144114 0.140437 0.070 Uiso 1 1 calc GR . . . .
H24B H -0.012187 1.254577 0.143080 0.070 Uiso 1 1 calc GR . . . .
H24C H -0.064752 1.181105 0.157429 0.070 Uiso 1 1 calc GR . . . .
C25 C -0.1503(4) 1.2825(3) 0.2857(3) 0.0431(11) Uani 1 1 d . . . . .
H25A H -0.202332 1.262458 0.279231 0.065 Uiso 1 1 calc GR . . . .
H25B H -0.160358 1.343133 0.265443 0.065 Uiso 1 1 calc GR . . . .
H25C H -0.163290 1.289529 0.337278 0.065 Uiso 1 1 calc GR . . . .
C65 C 0.5500(4) 0.2522(4) 0.2397(3) 0.0476(13) Uani 1 1 d . . . . .
H65A H 0.592983 0.243155 0.188014 0.071 Uiso 1 1 calc GR . . . .
H65B H 0.575728 0.192104 0.261022 0.071 Uiso 1 1 calc GR . . . .
H65C H 0.559014 0.299150 0.263219 0.071 Uiso 1 1 calc GR . . . .
C14 C 0.4703(4) 0.5615(4) 0.2827(3) 0.0450(12) Uani 1 1 d . . . . .
H14 H 0.501335 0.564417 0.232403 0.054 Uiso 1 1 calc R . . . .
C32 C 0.4791(4) 0.9147(3) 0.3961(3) 0.0342(9) Uani 1 1 d . . . . .
H32 H 0.513815 0.948124 0.412428 0.041 Uiso 1 1 calc R . . . .
C53 C 0.3607(4) 0.9426(3) 0.0588(4) 0.0460(13) Uani 1 1 d . . . . .
H53 H 0.378452 0.944346 0.008174 0.055 Uiso 1 1 calc R . . . .
C13 C 0.5342(4) 0.4965(4) 0.3197(4) 0.0516(14) Uani 1 1 d . . . . .
H13 H 0.608550 0.455147 0.293762 0.062 Uiso 1 1 calc R . . . .
C12 C 0.4896(4) 0.4918(4) 0.3946(4) 0.0511(14) Uani 1 1 d . . . . .
H12 H 0.534231 0.448118 0.418808 0.061 Uiso 1 1 calc R . . . .
C66 C 0.3638(6) 0.2983(4) 0.3333(3) 0.0643(19) Uani 1 1 d . . . . .
H66A H 0.361024 0.353474 0.355181 0.096 Uiso 1 1 calc GR . . . .
H66B H 0.402009 0.241512 0.354421 0.096 Uiso 1 1 calc GR . . . .
H66C H 0.288912 0.306888 0.342379 0.096 Uiso 1 1 calc GR . . . .
C34 C 0.5592(4) 0.8068(4) 0.3855(3) 0.0437(11) Uani 1 1 d . . . . .
H34A H 0.569284 0.785807 0.431197 0.066 Uiso 1 1 calc GR . . . .
H34B H 0.630333 0.796061 0.348782 0.066 Uiso 1 1 calc GR . . . .
H34C H 0.528078 0.770956 0.369813 0.066 Uiso 1 1 calc GR . . . .
C80 C 0.7258(6) 0.7414(4) -0.0225(4) 0.0576(15) Uani 1 1 d . . . . .
H80A H 0.654884 0.755729 -0.026527 0.086 Uiso 1 1 calc GR . . . .
H80B H 0.766646 0.766726 -0.062064 0.086 Uiso 1 1 calc GR . . . .
H80C H 0.713726 0.770223 0.023743 0.086 Uiso 1 1 calc GR . . . .
C56 C 0.3085(5) 0.9380(4) 0.2110(4) 0.0553(15) Uani 1 1 d . . . . .
H56 H 0.289872 0.936877 0.261797 0.066 Uiso 1 1 calc R . . . .
C33 C 0.4715(5) 0.9507(5) 0.3227(3) 0.0581(16) Uani 1 1 d . . . . .
H33A H 0.436622 0.920509 0.304902 0.087 Uiso 1 1 calc GR . . . .
H33B H 0.545453 0.934923 0.287938 0.087 Uiso 1 1 calc GR . . . .
H33C H 0.427603 1.019314 0.328793 0.087 Uiso 1 1 calc GR . . . .
C54 C 0.3738(6) 1.0056(4) 0.0999(5) 0.069(2) Uani 1 1 d . . . . .
H54 H 0.400007 1.049546 0.076160 0.083 Uiso 1 1 calc R . . . .
C76 C 0.8231(5) 0.6218(5) 0.1420(3) 0.0509(14) Uani 1 1 d . . . . .
H76A H 0.883684 0.558269 0.127316 0.076 Uiso 1 1 calc GR . . . .
H76B H 0.814370 0.643396 0.189767 0.076 Uiso 1 1 calc GR . . . .
H76C H 0.839243 0.665213 0.106993 0.076 Uiso 1 1 calc GR . . . .
C42 C -0.1070(7) 0.5345(5) 0.3171(4) 0.066(2) Uani 1 1 d . . . . .
H42A H -0.163084 0.596406 0.313327 0.099 Uiso 1 1 calc GR . . . .
H42B H -0.136407 0.487715 0.323799 0.099 Uiso 1 1 calc GR . . . .
H42C H -0.042284 0.515678 0.272754 0.099 Uiso 1 1 calc GR . . . .
C55 C 0.3480(6) 1.0024(4) 0.1748(5) 0.0635(18) Uani 1 1 d . . . . .
H55 H 0.357185 1.044080 0.201262 0.076 Uiso 1 1 calc R . . . .
C67 C 0.4161(7) 0.2122(4) 0.2101(4) 0.0642(18) Uani 1 1 d . . . . .
H67A H 0.338480 0.231133 0.218299 0.096 Uiso 1 1 calc GR . . . .
H67B H 0.446974 0.150588 0.228328 0.096 Uiso 1 1 calc GR . . . .
H67C H 0.456297 0.207991 0.158274 0.096 Uiso 1 1 calc GR . . . .
C75 C 0.6153(5) 0.7173(5) 0.1779(3) 0.0594(16) Uani 1 1 d . . . . .
H75A H 0.625610 0.766570 0.147417 0.089 Uiso 1 1 calc GR . . . .
H75B H 0.611073 0.731292 0.226491 0.089 Uiso 1 1 calc GR . . . .
H75C H 0.547077 0.715469 0.180659 0.089 Uiso 1 1 calc GR . . . .


_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 O26 1.481(3) . ?
P1 C9 1.811(4) . ?
P1 C2 1.810(4) . ?
P1 C10 1.800(4) . ?
P43 O68 1.477(3) . ?
P43 C51 1.805(4) . ?
P43 C44 1.807(4) . ?
P43 C52 1.803(4) . ?
Si29 C35 1.882(4) . ?
Si29 C28 1.842(4) . ?
Si29 C30 1.903(4) . ?
Si29 C32 1.889(5) . ?
Si71 C70 1.828(4) . ?
Si71 C77 1.882(4) . ?
Si71 C72 1.883(4) . ?
Si71 C74 1.895(4) . ?
C16 C21 1.399(5) . ?
C16 C8 1.473(5) . ?
C16 C17 1.394(5) . ?
C45 C58 1.474(5) . ?
C45 C46 1.485(5) . ?
C45 C44 1.368(5) . ?
C19 C20 1.401(5) . ?
C19 C18 1.391(5) . ?
C19 C22 1.531(5) . ?
C63 C62 1.381(5) . ?
C63 C58 1.393(5) . ?
C9 C8 1.371(5) . ?
C9 C27 1.416(5) . ?
C62 C61 1.406(5) . ?
C58 C59 1.396(5) . ?
C50 C51 1.383(5) . ?
C50 C49 1.409(5) . ?
C21 C20 1.385(5) . ?
C61 C60 1.378(6) . ?
C61 C64 1.531(5) . ?
C8 C7 1.485(5) . ?
C69 C44 1.417(5) . ?
C69 C70 1.209(5) . ?
C17 C18 1.393(5) . ?
C7 C6 1.393(5) . ?
C7 C2 1.403(5) . ?
C51 C46 1.405(5) . ?
C59 C60 1.394(5) . ?
C49 C48 1.394(5) . ?
C49 C81 1.530(5) . ?
C47 C46 1.384(5) . ?
C47 C48 1.404(5) . ?
C5 C6 1.396(5) . ?
C5 C4 1.392(5) . ?
C35 C37 1.533(6) . ?
C35 C36 1.538(5) . ?
C27 C28 1.210(5) . ?
C4 C3 1.404(5) . ?
C4 C39 1.534(5) . ?
C2 C3 1.382(5) . ?
C10 C11 1.399(6) . ?
C10 C15 1.394(6) . ?
C52 C57 1.389(7) . ?
C52 C53 1.386(6) . ?
C81 C82 1.537(6) . ?
C81 C83 1.541(6) . ?
C81 C84 1.532(6) . ?
C22 C23 1.543(6) . ?
C22 C24 1.525(6) . ?
C22 C25 1.527(7) . ?
C39 C40 1.528(6) . ?
C39 C41 1.533(7) . ?
C39 C42 1.529(6) . ?
C77 C79 1.533(6) . ?
C77 C78 1.530(6) . ?
C64 C65 1.525(7) . ?
C64 C66 1.523(7) . ?
C64 C67 1.535(8) . ?
C30 C31 1.529(7) . ?
C30 C38 1.530(7) . ?
C72 C73 1.528(6) . ?
C72 C80 1.528(7) . ?
C11 C12 1.391(7) . ?
C15 C14 1.384(7) . ?
C57 C56 1.385(7) . ?
C74 C76 1.534(6) . ?
C74 C75 1.531(7) . ?
C14 C13 1.378(8) . ?
C32 C34 1.536(7) . ?
C32 C33 1.514(7) . ?
C53 C54 1.411(8) . ?
C13 C12 1.383(9) . ?
C56 C55 1.378(10) . ?
C54 C55 1.376(11) . ?

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
O26 P1 C9 118.52(16) . . ?
O26 P1 C2 116.71(17) . . ?
O26 P1 C10 112.43(18) . . ?
C2 P1 C9 91.64(16) . . ?
C10 P1 C9 105.44(17) . . ?
C10 P1 C2 109.99(17) . . ?
O68 P43 C51 117.22(17) . . ?
O68 P43 C44 119.28(17) . . ?
O68 P43 C52 112.4(2) . . ?
C51 P43 C44 91.25(16) . . ?
C52 P43 C51 110.04(18) . . ?
C52 P43 C44 104.32(18) . . ?
C35 Si29 C30 112.03(19) . . ?
C35 Si29 C32 112.24(19) . . ?
C28 Si29 C35 106.17(17) . . ?
C28 Si29 C30 108.19(19) . . ?
C28 Si29 C32 110.39(19) . . ?
C32 Si29 C30 107.8(2) . . ?
C70 Si71 C77 105.40(18) . . ?
C70 Si71 C72 108.39(18) . . ?
C70 Si71 C74 106.07(19) . . ?
C77 Si71 C72 111.2(2) . . ?
C77 Si71 C74 112.6(2) . . ?
C72 Si71 C74 112.7(2) . . ?
C21 C16 C8 120.4(3) . . ?
C17 C16 C21 118.1(3) . . ?
C17 C16 C8 121.5(3) . . ?
C58 C45 C46 123.8(3) . . ?
C44 C45 C58 123.3(3) . . ?
C44 C45 C46 112.9(3) . . ?
C20 C19 C22 119.4(3) . . ?
C18 C19 C20 117.8(3) . . ?
C18 C19 C22 122.8(3) . . ?
C62 C63 C58 121.7(3) . . ?
C8 C9 P1 111.6(3) . . ?
C8 C9 C27 129.0(3) . . ?
C27 C9 P1 119.3(3) . . ?
C63 C62 C61 120.5(3) . . ?
C63 C58 C45 119.7(3) . . ?
C63 C58 C59 117.9(3) . . ?
C59 C58 C45 122.3(3) . . ?
C51 C50 C49 120.5(3) . . ?
C20 C21 C16 121.2(3) . . ?
C62 C61 C64 118.9(4) . . ?
C60 C61 C62 117.6(3) . . ?
C60 C61 C64 123.5(4) . . ?
C16 C8 C7 123.4(3) . . ?
C9 C8 C16 123.7(3) . . ?
C9 C8 C7 112.9(3) . . ?
C70 C69 C44 174.1(4) . . ?
C21 C20 C19 120.9(3) . . ?
C18 C17 C16 120.5(3) . . ?
C6 C7 C8 126.9(3) . . ?
C6 C7 C2 118.6(3) . . ?
C2 C7 C8 114.4(3) . . ?
C19 C18 C17 121.5(3) . . ?
C50 C51 P43 128.2(3) . . ?
C50 C51 C46 121.5(3) . . ?
C46 C51 P43 110.2(2) . . ?
C60 C59 C58 120.0(3) . . ?
C50 C49 C81 120.0(3) . . ?
C48 C49 C50 117.4(3) . . ?
C48 C49 C81 122.4(3) . . ?
C46 C47 C48 119.6(3) . . ?
C51 C46 C45 113.6(3) . . ?
C47 C46 C45 127.6(3) . . ?
C47 C46 C51 118.7(3) . . ?
C4 C5 C6 122.6(3) . . ?
C37 C35 Si29 115.4(3) . . ?
C37 C35 C36 109.8(4) . . ?
C36 C35 Si29 112.3(3) . . ?
C45 C44 P43 112.0(3) . . ?
C45 C44 C69 128.0(3) . . ?
C69 C44 P43 119.3(3) . . ?
C49 C48 C47 122.2(3) . . ?
C7 C6 C5 119.3(3) . . ?
C28 C27 C9 172.4(4) . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C39 121.2(3) . . ?
C3 C4 C39 121.1(3) . . ?
C7 C2 P1 109.5(2) . . ?
C3 C2 P1 128.8(3) . . ?
C3 C2 C7 121.6(3) . . ?
C11 C10 P1 118.5(3) . . ?
C15 C10 P1 121.9(3) . . ?
C15 C10 C11 119.6(4) . . ?
C2 C3 C4 120.4(3) . . ?
C57 C52 P43 121.3(3) . . ?
C53 C52 P43 118.7(4) . . ?
C53 C52 C57 120.0(4) . . ?
C49 C81 C82 111.3(3) . . ?
C49 C81 C83 107.3(3) . . ?
C49 C81 C84 112.3(3) . . ?
C82 C81 C83 108.9(3) . . ?
C84 C81 C82 108.0(4) . . ?
C84 C81 C83 108.9(4) . . ?
C69 C70 Si71 176.0(4) . . ?
C27 C28 Si29 174.9(4) . . ?
C61 C60 C59 122.2(4) . . ?
C19 C22 C23 108.6(3) . . ?
C24 C22 C19 112.0(3) . . ?
C24 C22 C23 107.7(4) . . ?
C24 C22 C25 109.9(4) . . ?
C25 C22 C19 109.7(4) . . ?
C25 C22 C23 108.8(4) . . ?
C40 C39 C4 112.1(3) . . ?
C40 C39 C41 108.5(4) . . ?
C40 C39 C42 108.3(4) . . ?
C41 C39 C4 107.5(3) . . ?
C42 C39 C4 111.4(4) . . ?
C42 C39 C41 108.9(5) . . ?
C79 C77 Si71 113.1(3) . . ?
C78 C77 Si71 113.2(3) . . ?
C78 C77 C79 110.4(4) . . ?
C61 C64 C67 108.3(4) . . ?
C65 C64 C61 109.9(4) . . ?
C65 C64 C67 107.9(5) . . ?
C66 C64 C61 111.7(4) . . ?
C66 C64 C65 106.7(4) . . ?
C66 C64 C67 112.3(5) . . ?
C31 C30 Si29 114.1(3) . . ?
C31 C30 C38 109.1(4) . . ?
C38 C30 Si29 112.3(3) . . ?
C73 C72 Si71 112.6(3) . . ?
C73 C72 C80 110.6(4) . . ?
C80 C72 Si71 112.6(3) . . ?
C12 C11 C10 119.3(5) . . ?
C14 C15 C10 120.7(4) . . ?
C56 C57 C52 120.9(5) . . ?
C76 C74 Si71 112.5(3) . . ?
C75 C74 Si71 114.0(4) . . ?
C75 C74 C76 109.4(4) . . ?
C13 C14 C15 119.2(5) . . ?
C34 C32 Si29 112.9(3) . . ?
C33 C32 Si29 113.9(3) . . ?
C33 C32 C34 109.9(4) . . ?
C52 C53 C54 118.6(6) . . ?
C14 C13 C12 121.1(5) . . ?
C13 C12 C11 120.1(5) . . ?
C55 C56 C57 119.3(6) . . ?
C55 C54 C53 120.5(6) . . ?
C54 C55 C56 120.6(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_534_down_autored
_database_code_depnum_ccdc_archive 'CCDC 2283132'
loop_
_audit_author_name
_audit_author_address
'Koji Hirano'
;Osaka University
Japan
;
_audit_update_record             
;
2023-07-20 deposited with the CCDC.	2024-02-09 downloaded from the CCDC.
;
_audit_creation_date             2023-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H30 O2 P2 S, 2(C H Cl3)'
_chemical_formula_sum            'C46 H32 Cl6 O2 P2 S'
_chemical_formula_weight         923.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H30 O2 P2 S1'
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'
O O 0.0492 0.0322 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   14.0465(2)
_cell_length_b                   14.1358(2)
_cell_length_c                   14.4268(2)
_cell_angle_alpha                118.189(2)
_cell_angle_beta                 92.5060(10)
_cell_angle_gamma                114.771(2)
_cell_volume                     2185.49(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16328
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.6150
_cell_measurement_theta_min      3.6020
_shelx_estimated_absorpt_T_max   0.584
_shelx_estimated_absorpt_T_min   0.280
_exptl_absorpt_coefficient_mu    5.027
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 -5 0 0.1875
0 -4 9 0.0917
-9 6 -1 0.1450
0 3 -9 0.0979
8 -6 -1 0.1931
-2 -7 7 0.0622
-8 6 0 0.1436
2 7 -7 0.0526
-1 -3 -5 0.1364
1 3 5 0.0867

_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.9162 -5.4293 0.1439 0.0734 0.3040 0.9498
0.4272 -3.7917 9.2560 0.2264 0.9448 -0.2368
-8.8779 5.6421 -0.7618 -0.0880 -0.3649 -0.9269
0.3371 3.3373 -9.2724 -0.2208 -0.9216 0.3191
8.4599 -5.5524 -1.4317 -0.1050 0.1535 0.9826
-1.6255 -7.0534 7.3287 -0.5525 0.8033 -0.2224
-8.2159 6.4545 0.4676 0.1769 -0.2580 -0.9498
1.6533 7.0341 -7.3325 0.5521 -0.8027 0.2256
-1.1111 -3.2654 -4.6505 -0.9023 -0.3740 0.2142
0.7363 3.4074 4.7215 0.8933 0.3703 -0.2546

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_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            29245
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.314
_diffrn_reflns_theta_min         3.635
_diffrn_ambient_temperature      123(2)
_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 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00   2.00   0.50    0.05    --   47.45 -19.00 150.00   52
  2  ω    -24.00   3.00   0.50    0.05    --   47.45 -62.00 123.00   54
  3  ω     21.00  47.00   0.50    0.05    --   47.45 -62.00 123.00   52
  4  ω    -27.00  -2.00   0.50    0.05    --   47.45 -19.00 -30.00   50
  5  ω     15.00  62.00   0.50    0.13    --   86.25 -77.00   0.00   94
  6  ω     15.00  42.00   0.50    0.13    --   86.25 -57.00 -60.00   54
  7  ω     14.00  40.00   0.50    0.13    --   86.25 -57.00  30.00   52
  8  ω     26.00  51.00   0.50    0.13    --   86.25 -62.00 123.00   50
  9  ω     40.00 116.00   0.50    0.05    --   47.45  62.00 -99.00  152
 10  ω     18.00  89.00   0.50    0.05    --   47.45-125.00 150.00  142
 11  ω     75.00 101.00   0.50    0.13    --   86.25  62.00 -99.00   52
 12  ω    127.00 153.00   0.50    0.13    --   86.25  62.00 -99.00   52
 13  ω     -3.00  23.00   0.50    0.05    --  -47.45  62.00 -99.00   52
 14  ω    -61.00 -15.00   0.50    0.05    --  -47.45  62.00 -99.00   92
 15  ω   -123.00 -75.00   0.50    0.13    -- -107.75 140.00  19.10   96
 16  ω   -110.00 -62.00   0.50    0.13    -- -107.75 125.00  90.00   96
 17  ω    -81.00 -40.00   0.50    0.13    -- -107.75 133.00 -10.52   82
 18  ω    -76.00 -38.00   0.50    0.13    -- -107.75 125.00  60.00   76
 19  ω   -109.00 -70.00   0.50    0.13    -- -107.75 125.00 -60.00   78
 20  ω    -66.00 -41.00   0.50    0.13    -- -107.75 125.00 -60.00   50
 21  ω   -111.00 -44.00   0.50    0.13    -- -107.75 125.00 -90.00  134
 22  ω   -109.00 -84.00   0.50    0.13    -- -107.75 125.00  60.00   50
 23  ω    -88.00 -18.00   0.50    0.05    --  -47.45 125.00-120.00  140
 24  ω    -71.00 -42.00   0.50    0.13    -- -107.75 125.00-150.00   58
 25  ω   -107.00 -67.00   0.50    0.13    -- -107.75 125.00-180.00   80
 26  ω   -106.00 -62.00   0.50    0.13    -- -107.75 105.00-147.52   88
 27  ω    -84.00 -44.00   0.50    0.13    -- -107.75  77.00 -90.00   80
 28  ω    -79.00 -36.00   0.50    0.13    -- -107.75  62.00 -99.00   86
 29  ω    -84.00 -39.00   0.50    0.13    -- -107.75  57.00-180.00   90
 30  ω    -86.00 -48.00   0.50    0.13    -- -107.75  57.00-120.00   76
 31  ω   -123.00 -97.00   0.50    0.13    -- -107.75  77.00 -90.00   52
 32  ω    -62.00 -34.00   0.50    0.13    -- -107.75  37.00 -90.00   56
 33  ω    -87.00 -62.00   0.50    0.13    -- -107.75  57.00  90.00   50
 34  ω    -74.00 -48.00   0.50    0.13    -- -107.75  57.00 120.00   52
 35  ω    -62.00 -34.00   0.50    0.13    -- -107.75  37.00  90.00   56
 36  ω    -63.00 -35.00   0.50    0.13    -- -107.75  37.00 120.00   56
 37  ω    -63.00 -36.00   0.50    0.13    -- -107.75  37.00  60.00   54
 38  ω    -60.00 -34.00   0.50    0.13    -- -107.75  37.00   0.00   52
 39  ω    -63.00 -35.00   0.50    0.13    -- -107.75  37.00-150.00   56
 40  ω    -61.00 -35.00   0.50    0.13    -- -107.75  37.00 -30.00   52
 41  ω   -116.00 -34.00   0.50    0.05    --  -47.45 -62.00 123.00  164
 42  ω   -161.00-107.00   0.50    0.13    -- -107.75 -62.00 123.00  108
 43  ω   -138.00 -99.00   0.50    0.13    -- -107.75 -19.00   0.00   78
 44  ω   -170.00-120.00   0.50    0.13    -- -107.75 -19.00 150.00  100
 45  ω   -169.00 -96.00   0.50    0.13    -- -107.75 -37.00 -90.00  146
 46  ω   -133.00 -99.00   0.50    0.13    -- -107.75 -37.00-180.00   68
 47  ω   -161.00-135.00   0.50    0.13    -- -107.75 -37.00-180.00   52
 48  ω   -115.00 -87.00   0.50    0.13    -- -107.75-125.00-120.00   56
 49  ω   -166.00-120.00   0.50    0.13    -- -107.75-125.00-120.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0903311000
_diffrn_orient_matrix_UB_12      0.1368528000
_diffrn_orient_matrix_UB_13      0.0763571000
_diffrn_orient_matrix_UB_21      0.0187746000
_diffrn_orient_matrix_UB_22      -0.0227277000
_diffrn_orient_matrix_UB_23      0.0918980000
_diffrn_orient_matrix_UB_31      0.0868429000
_diffrn_orient_matrix_UB_32      -0.0334772000
_diffrn_orient_matrix_UB_33      -0.0433049000
_diffrn_oxdiff_digest_frames     
;
013412b54894d05e5ef26bfefa1b36c6f2037603f41
;
_diffrn_oxdiff_digest_hkl        
;
017401cc9777f8a7ee97805f69d9eac9f0ecc0
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7935
_reflns_number_total             8948
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.068
_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)+(0.0575P)²+1.3924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1234
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C01K(H01K), C01L(H01L)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00P(H00P), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J)
;
_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
S001 S 0.62326(4) 0.41741(4) 0.49008(4) 0.02278(11) Uani 1 1 d . . . . .
P002 P 0.88262(4) 0.69208(4) 0.43604(4) 0.02111(11) Uani 1 1 d . . . . .
P003 P 0.42605(4) 0.01875(4) 0.21252(4) 0.02371(12) Uani 1 1 d . . . . .
Cl04 Cl 0.70602(6) 0.61783(6) 0.06640(5) 0.05288(18) Uani 1 1 d . . . . .
Cl05 Cl 0.07036(6) -0.22755(7) -0.01132(6) 0.05415(18) Uani 1 1 d . . . . .
Cl06 Cl 0.65419(7) 0.38239(6) 0.03555(6) 0.0636(2) Uani 1 1 d . . . . .
Cl07 Cl 0.10680(6) -0.02757(8) -0.03669(8) 0.0602(2) Uani 1 1 d . . . . .
Cl08 Cl 0.86420(7) 0.53331(7) 0.02317(7) 0.0678(2) Uani 1 1 d . . . . .
Cl09 Cl 0.16681(7) -0.20676(7) -0.17910(6) 0.0688(2) Uani 1 1 d . . . . .
O00A O 0.83368(11) 0.67369(13) 0.33128(11) 0.0261(3) Uani 1 1 d . . . . .
O00B O 0.38148(12) 0.02378(14) 0.12081(12) 0.0303(3) Uani 1 1 d . . . . .
C00C C 0.57243(15) 0.27459(18) 0.36761(16) 0.0228(4) Uani 1 1 d . . . . .
C00D C 0.48729(16) 0.15935(18) 0.35002(17) 0.0244(4) Uani 1 1 d . . . . .
C00E C 0.94842(16) 0.84505(18) 0.55776(16) 0.0248(4) Uani 1 1 d . . . . .
C00F C 0.78788(15) 0.62659(18) 0.49887(16) 0.0226(4) Uani 1 1 d . . . . .
C00G C 0.46607(16) 0.22168(18) 0.54165(17) 0.0261(4) Uani 1 1 d . . . . .
C00H C 0.61965(16) 0.28834(18) 0.28955(17) 0.0256(4) Uani 1 1 d . . . . .
H00H H 0.602251 0.222415 0.218417 0.031 Uiso 1 1 calc R . . . .
C00I C 1.03336(17) 0.95488(19) 0.57647(18) 0.0299(4) Uani 1 1 d . . . . .
H00I H 1.066215 0.955493 0.522022 0.036 Uiso 1 1 calc R . . . .
C00J C 0.52568(17) -0.03175(18) 0.18537(17) 0.0268(4) Uani 1 1 d . . . . .
C00K C 0.70985(15) 0.49489(18) 0.43650(16) 0.0220(4) Uani 1 1 d . . . . .
C00L C 0.43857(16) 0.13507(18) 0.42149(17) 0.0250(4) Uani 1 1 d . . . . .
C00M C 0.75845(16) 0.69769(17) 0.68697(16) 0.0250(4) Uani 1 1 d . . . . .
C00N C 0.90001(17) 0.84204(19) 0.63978(17) 0.0271(4) Uani 1 1 d . . . . .
C00O C 0.33050(16) -0.07055(19) 0.25713(17) 0.0271(4) Uani 1 1 d . . . . .
C00P C 0.97754(17) 0.55697(19) 0.31716(18) 0.0285(4) Uani 1 1 d . . . . .
H00P H 0.926996 0.532537 0.255438 0.034 Uiso 1 1 calc R . . . .
C00Q C 0.34932(16) 0.00484(18) 0.37045(17) 0.0267(4) Uani 1 1 d . . . . .
C00R C 0.97809(15) 0.63567(18) 0.42229(17) 0.0241(4) Uani 1 1 d . . . . .
C00S C 0.81126(16) 0.71654(18) 0.60547(16) 0.0245(4) Uani 1 1 d . . . . .
C00T C 0.69652(16) 0.41180(18) 0.32843(16) 0.0247(4) Uani 1 1 d . . . . .
H00T H 0.734954 0.435487 0.285324 0.030 Uiso 1 1 calc R . . . .
C00U C 0.81775(18) 0.7035(2) 0.77122(18) 0.0315(4) Uani 1 1 d . . . . .
H00U H 0.890048 0.720603 0.776869 0.038 Uiso 1 1 calc R . . . .
C00V C 0.54219(19) -0.07133(19) 0.08229(18) 0.0315(4) Uani 1 1 d . . . . .
H00V H 0.502328 -0.070995 0.029359 0.038 Uiso 1 1 calc R . . . .
C00W C 0.25044(18) -0.1945(2) 0.19697(19) 0.0335(5) Uani 1 1 d . . . . .
H00W H 0.238921 -0.243842 0.121767 0.040 Uiso 1 1 calc R . . . .
C00X C 0.6619(2) 0.6607(2) 0.83989(19) 0.0359(5) Uani 1 1 d . . . . .
H00X H 0.629408 0.647837 0.890682 0.043 Uiso 1 1 calc R . . . .
C00Y C 0.55909(18) 0.2542(2) 0.61482(19) 0.0333(5) Uani 1 1 d . . . . .
H00Y H 0.608258 0.228163 0.587935 0.040 Uiso 1 1 calc R . . . .
C00Z C 0.39438(18) 0.2628(2) 0.58367(19) 0.0330(5) Uani 1 1 d . . . . .
H00Z H 0.332533 0.241925 0.535398 0.040 Uiso 1 1 calc R . . . .
C010 C 0.28738(18) -0.0456(2) 0.42441(19) 0.0334(5) Uani 1 1 d . . . . .
H010 H 0.299893 0.003268 0.499899 0.040 Uiso 1 1 calc R . . . .
C011 C 1.06843(19) 1.0641(2) 0.6784(2) 0.0358(5) Uani 1 1 d . . . . .
H011 H 1.124716 1.138645 0.692129 0.043 Uiso 1 1 calc R . . . .
C012 C 0.9354(2) 0.9512(2) 0.74160(19) 0.0347(5) Uani 1 1 d . . . . .
H012 H 0.903803 0.950485 0.796736 0.042 Uiso 1 1 calc R . . . .
C013 C 1.05221(18) 0.5148(2) 0.3042(2) 0.0349(5) Uani 1 1 d . . . . .
H013 H 1.051678 0.462198 0.233814 0.042 Uiso 1 1 calc R . . . .
C014 C 0.65179(19) 0.6755(2) 0.68098(19) 0.0340(5) Uani 1 1 d . . . . .
H014 H 0.612190 0.672898 0.625650 0.041 Uiso 1 1 calc R . . . .
C015 C 0.7689(2) 0.6838(2) 0.84700(19) 0.0366(5) Uani 1 1 d . . . . .
H015 H 0.808097 0.686094 0.902409 0.044 Uiso 1 1 calc R . . . .
C016 C 1.05392(19) 0.6714(2) 0.51437(19) 0.0344(5) Uani 1 1 d . . . . .
H016 H 1.054523 0.723720 0.584890 0.041 Uiso 1 1 calc R . . . .
C017 C 0.6038(2) 0.6569(2) 0.7577(2) 0.0388(5) Uani 1 1 d . . . . .
H017 H 0.532129 0.641927 0.753372 0.047 Uiso 1 1 calc R . . . .
C018 C 0.6180(2) -0.1113(2) 0.0581(2) 0.0381(5) Uani 1 1 d . . . . .
H018 H 0.629052 -0.137561 -0.010851 0.046 Uiso 1 1 calc R . . . .
C019 C 1.0194(2) 1.0618(2) 0.7594(2) 0.0396(5) Uani 1 1 d . . . . .
H019 H 1.042948 1.135388 0.826809 0.047 Uiso 1 1 calc R . . . .
C01A C 0.2065(2) -0.1700(2) 0.3640(2) 0.0406(5) Uani 1 1 d . . . . .
H01A H 0.164689 -0.204176 0.399588 0.049 Uiso 1 1 calc R . . . .
C01B C 0.5850(2) -0.0333(3) 0.2637(2) 0.0394(5) Uani 1 1 d . . . . .
H01B H 0.574405 -0.006923 0.332880 0.047 Uiso 1 1 calc R . . . .
C01C C 0.4136(2) 0.3344(2) 0.6963(2) 0.0391(5) Uani 1 1 d . . . . .
H01C H 0.365376 0.361969 0.723471 0.047 Uiso 1 1 calc R . . . .
C01D C 0.1874(2) -0.2440(2) 0.2511(2) 0.0400(5) Uani 1 1 d . . . . .
H01D H 0.132366 -0.326747 0.211582 0.048 Uiso 1 1 calc R . . . .
C01E C 1.1271(2) 0.5510(2) 0.3955(2) 0.0436(6) Uani 1 1 d . . . . .
H01E H 1.177230 0.522952 0.386556 0.052 Uiso 1 1 calc R . . . .
C01F C 0.5052(2) 0.3647(2) 0.76830(19) 0.0410(5) Uani 1 1 d . . . . .
H01F H 0.517681 0.411418 0.844027 0.049 Uiso 1 1 calc R . . . .
C01G C 0.6768(2) -0.1122(2) 0.1364(2) 0.0427(6) Uani 1 1 d . . . . .
H01G H 0.727964 -0.138507 0.120311 0.051 Uiso 1 1 calc R . . . .
C01H C 0.5781(2) 0.3258(2) 0.7281(2) 0.0405(5) Uani 1 1 d . . . . .
H01H H 0.640041 0.347437 0.776803 0.049 Uiso 1 1 calc R . . . .
C01I C 1.1282(2) 0.6293(3) 0.5009(2) 0.0468(6) Uani 1 1 d . . . . .
H01I H 1.178850 0.653193 0.562282 0.056 Uiso 1 1 calc R . . . .
C01J C 0.6602(2) -0.0742(3) 0.2387(2) 0.0467(6) Uani 1 1 d . . . . .
H01J H 0.699391 -0.075941 0.290968 0.056 Uiso 1 1 calc R . . . .
C01K C 0.15783(19) -0.1245(2) -0.0466(2) 0.0397(5) Uani 1 1 d . . . . .
H01K H 0.231496 -0.073601 0.006374 0.048 Uiso 1 1 calc R . . . .
C01L C 0.7595(2) 0.5342(2) 0.0866(2) 0.0436(6) Uani 1 1 d . . . . .
H01L H 0.791637 0.575381 0.166078 0.052 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
S001 C00C 1.738(2) . ?
S001 C00K 1.7442(19) . ?
P002 O00A 1.4875(14) . ?
P002 C00E 1.792(2) . ?
P002 C00F 1.821(2) . ?
P002 C00R 1.801(2) . ?
P003 O00B 1.4837(15) . ?
P003 C00D 1.822(2) . ?
P003 C00J 1.801(2) . ?
P003 C00O 1.798(2) . ?
Cl04 C01L 1.760(3) . ?
Cl05 C01K 1.774(3) . ?
Cl06 C01L 1.757(3) . ?
Cl07 C01K 1.749(3) . ?
Cl08 C01L 1.768(3) . ?
Cl09 C01K 1.750(3) . ?
C00C C00D 1.449(3) . ?
C00C C00H 1.382(3) . ?
C00D C00L 1.360(3) . ?
C00E C00I 1.389(3) . ?
C00E C00N 1.399(3) . ?
C00F C00K 1.449(3) . ?
C00F C00S 1.359(3) . ?
C00G C00L 1.481(3) . ?
C00G C00Y 1.396(3) . ?
C00G C00Z 1.389(3) . ?
C00H H00H 0.9300 . ?
C00H C00T 1.403(3) . ?
C00I H00I 0.9300 . ?
C00I C011 1.394(3) . ?
C00J C00V 1.390(3) . ?
C00J C01B 1.389(3) . ?
C00K C00T 1.380(3) . ?
C00L C00Q 1.486(3) . ?
C00M C00S 1.487(3) . ?
C00M C00U 1.392(3) . ?
C00M C014 1.385(3) . ?
C00N C00S 1.486(3) . ?
C00N C012 1.392(3) . ?
C00O C00Q 1.399(3) . ?
C00O C00W 1.384(3) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.391(3) . ?
C00P C013 1.387(3) . ?
C00Q C010 1.391(3) . ?
C00R C016 1.395(3) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C015 1.392(3) . ?
C00V H00V 0.9300 . ?
C00V C018 1.388(3) . ?
C00W H00W 0.9300 . ?
C00W C01D 1.393(3) . ?
C00X H00X 0.9300 . ?
C00X C015 1.385(3) . ?
C00X C017 1.376(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C01H 1.392(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C01C 1.385(3) . ?
C010 H010 0.9300 . ?
C010 C01A 1.390(3) . ?
C011 H011 0.9300 . ?
C011 C019 1.389(4) . ?
C012 H012 0.9300 . ?
C012 C019 1.397(3) . ?
C013 H013 0.9300 . ?
C013 C01E 1.376(4) . ?
C014 H014 0.9300 . ?
C014 C017 1.393(3) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01I 1.383(3) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01G 1.378(4) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01A C01D 1.392(4) . ?
C01B H01B 0.9300 . ?
C01B C01J 1.388(4) . ?
C01C H01C 0.9300 . ?
C01C C01F 1.385(4) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C01I 1.389(4) . ?
C01F H01F 0.9300 . ?
C01F C01H 1.382(4) . ?
C01G H01G 0.9300 . ?
C01G C01J 1.382(4) . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9800 . ?
C01L H01L 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
C00C S001 C00K 92.09(9) . . ?
O00A P002 C00E 118.08(9) . . ?
O00A P002 C00F 117.16(8) . . ?
O00A P002 C00R 112.14(9) . . ?
C00E P002 C00F 92.96(9) . . ?
C00E P002 C00R 107.50(9) . . ?
C00R P002 C00F 107.04(9) . . ?
O00B P003 C00D 117.47(9) . . ?
O00B P003 C00J 111.99(9) . . ?
O00B P003 C00O 118.25(9) . . ?
C00J P003 C00D 107.20(9) . . ?
C00O P003 C00D 92.51(9) . . ?
C00O P003 C00J 107.42(10) . . ?
C00D C00C S001 123.52(15) . . ?
C00H C00C S001 110.66(14) . . ?
C00H C00C C00D 125.72(18) . . ?
C00C C00D P003 119.73(15) . . ?
C00L C00D P003 109.88(14) . . ?
C00L C00D C00C 130.36(19) . . ?
C00I C00E P002 129.57(17) . . ?
C00I C00E C00N 121.31(19) . . ?
C00N C00E P002 109.11(14) . . ?
C00K C00F P002 119.48(14) . . ?
C00S C00F P002 109.36(14) . . ?
C00S C00F C00K 130.98(18) . . ?
C00Y C00G C00L 120.48(19) . . ?
C00Z C00G C00L 120.22(19) . . ?
C00Z C00G C00Y 119.1(2) . . ?
C00C C00H H00H 123.4 . . ?
C00C C00H C00T 113.21(18) . . ?
C00T C00H H00H 123.4 . . ?
C00E C00I H00I 120.6 . . ?
C00E C00I C011 118.8(2) . . ?
C011 C00I H00I 120.6 . . ?
C00V C00J P003 118.50(17) . . ?
C01B C00J P003 121.95(17) . . ?
C01B C00J C00V 119.5(2) . . ?
C00F C00K S001 124.43(15) . . ?
C00T C00K S001 110.16(14) . . ?
C00T C00K C00F 125.35(18) . . ?
C00D C00L C00G 127.61(18) . . ?
C00D C00L C00Q 114.39(18) . . ?
C00G C00L C00Q 117.99(17) . . ?
C00U C00M C00S 119.27(18) . . ?
C014 C00M C00S 121.18(19) . . ?
C014 C00M C00U 119.5(2) . . ?
C00E C00N C00S 113.86(18) . . ?
C012 C00N C00E 119.79(19) . . ?
C012 C00N C00S 126.3(2) . . ?
C00Q C00O P003 109.27(14) . . ?
C00W C00O P003 129.38(17) . . ?
C00W C00O C00Q 121.33(19) . . ?
C00R C00P H00P 119.9 . . ?
C013 C00P H00P 119.9 . . ?
C013 C00P C00R 120.2(2) . . ?
C00O C00Q C00L 113.92(18) . . ?
C010 C00Q C00L 126.45(19) . . ?
C010 C00Q C00O 119.62(19) . . ?
C00P C00R P002 118.97(15) . . ?
C00P C00R C016 119.52(19) . . ?
C016 C00R P002 121.50(17) . . ?
C00F C00S C00M 125.65(18) . . ?
C00F C00S C00N 114.60(18) . . ?
C00N C00S C00M 119.73(17) . . ?
C00H C00T H00T 123.1 . . ?
C00K C00T C00H 113.86(17) . . ?
C00K C00T H00T 123.1 . . ?
C00M C00U H00U 120.0 . . ?
C015 C00U C00M 120.0(2) . . ?
C015 C00U H00U 120.0 . . ?
C00J C00V H00V 119.9 . . ?
C018 C00V C00J 120.2(2) . . ?
C018 C00V H00V 119.9 . . ?
C00O C00W H00W 120.6 . . ?
C00O C00W C01D 118.8(2) . . ?
C01D C00W H00W 120.6 . . ?
C015 C00X H00X 120.0 . . ?
C017 C00X H00X 120.0 . . ?
C017 C00X C015 120.0(2) . . ?
C00G C00Y H00Y 120.1 . . ?
C01H C00Y C00G 119.9(2) . . ?
C01H C00Y H00Y 120.1 . . ?
C00G C00Z H00Z 119.5 . . ?
C01C C00Z C00G 121.0(2) . . ?
C01C C00Z H00Z 119.5 . . ?
C00Q C010 H010 120.4 . . ?
C01A C010 C00Q 119.1(2) . . ?
C01A C010 H010 120.4 . . ?
C00I C011 H011 120.0 . . ?
C019 C011 C00I 120.1(2) . . ?
C019 C011 H011 120.0 . . ?
C00N C012 H012 120.6 . . ?
C00N C012 C019 118.7(2) . . ?
C019 C012 H012 120.6 . . ?
C00P C013 H013 120.0 . . ?
C01E C013 C00P 119.9(2) . . ?
C01E C013 H013 120.0 . . ?
C00M C014 H014 120.0 . . ?
C00M C014 C017 120.1(2) . . ?
C017 C014 H014 120.0 . . ?
C00U C015 H015 120.0 . . ?
C00X C015 C00U 120.0(2) . . ?
C00X C015 H015 120.0 . . ?
C00R C016 H016 120.0 . . ?
C01I C016 C00R 120.1(2) . . ?
C01I C016 H016 120.0 . . ?
C00X C017 C014 120.3(2) . . ?
C00X C017 H017 119.9 . . ?
C014 C017 H017 119.9 . . ?
C00V C018 H018 120.0 . . ?
C01G C018 C00V 119.9(2) . . ?
C01G C018 H018 120.0 . . ?
C011 C019 C012 121.3(2) . . ?
C011 C019 H019 119.3 . . ?
C012 C019 H019 119.3 . . ?
C010 C01A H01A 119.6 . . ?
C010 C01A C01D 120.9(2) . . ?
C01D C01A H01A 119.6 . . ?
C00J C01B H01B 120.0 . . ?
C01J C01B C00J 120.0(2) . . ?
C01J C01B H01B 120.0 . . ?
C00Z C01C H01C 120.2 . . ?
C00Z C01C C01F 119.6(2) . . ?
C01F C01C H01C 120.2 . . ?
C00W C01D H01D 119.9 . . ?
C01A C01D C00W 120.2(2) . . ?
C01A C01D H01D 119.9 . . ?
C013 C01E H01E 119.8 . . ?
C013 C01E C01I 120.5(2) . . ?
C01I C01E H01E 119.8 . . ?
C01C C01F H01F 119.9 . . ?
C01H C01F C01C 120.3(2) . . ?
C01H C01F H01F 119.9 . . ?
C018 C01G H01G 119.9 . . ?
C018 C01G C01J 120.3(2) . . ?
C01J C01G H01G 119.9 . . ?
C00Y C01H H01H 119.9 . . ?
C01F C01H C00Y 120.2(2) . . ?
C01F C01H H01H 119.9 . . ?
C016 C01I C01E 119.9(2) . . ?
C016 C01I H01I 120.1 . . ?
C01E C01I H01I 120.1 . . ?
C01B C01J H01J 120.0 . . ?
C01G C01J C01B 120.1(2) . . ?
C01G C01J H01J 120.0 . . ?
Cl05 C01K H01K 108.7 . . ?
Cl07 C01K Cl05 108.44(13) . . ?
Cl07 C01K Cl09 111.54(15) . . ?
Cl07 C01K H01K 108.7 . . ?
Cl09 C01K Cl05 110.71(14) . . ?
Cl09 C01K H01K 108.7 . . ?
Cl04 C01L Cl08 110.43(14) . . ?
Cl04 C01L H01L 108.3 . . ?
Cl06 C01L Cl04 110.48(16) . . ?
Cl06 C01L Cl08 110.80(14) . . ?
Cl06 C01L H01L 108.3 . . ?
Cl08 C01L H01L 108.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.846
_oxdiff_exptl_absorpt_empirical_full_min 0.664
####################################################################### 
# 
# 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_530_autored
_database_code_depnum_ccdc_archive 'CCDC 2283133'
loop_
_audit_author_name
_audit_author_address
'Koji Hirano'
;Osaka University
Japan
;
_audit_update_record             
;
2023-07-20 deposited with the CCDC.	2024-02-09 downloaded from the CCDC.
;
_audit_creation_date             2023-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H21 O2 P'
_chemical_formula_sum            'C29 H21 O2 P'
_chemical_formula_weight         432.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H24 O2 P1'
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'
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'

_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                   9.4750(2)
_cell_length_b                   18.8265(3)
_cell_length_c                   12.4890(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.249(2)
_cell_angle_gamma                90
_cell_volume                     2103.25(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8924
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.6400
_cell_measurement_theta_min      4.4280
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -10 -4 0.0722
-6 1 0 0.0817
0 10 4 0.0380
6 -1 -2 0.0503
0 1 -8 0.0757
-6 1 3 0.0692
-1 -1 8 0.0641
-1 12 0 0.0309
1 -12 0 0.0526

_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.086
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.4953 -10.1864 -4.3984 0.2332 0.9724 -0.0092
-5.8564 1.1869 0.3337 -0.0026 -0.0088 -1.0000
-0.4953 10.1864 4.3984 -0.2332 -0.9724 0.0092
6.1002 -0.9438 -1.8898 -0.1431 0.1362 0.9803
-0.0639 0.9644 -7.6029 -0.6900 0.6543 -0.3096
-6.1194 0.7792 3.2335 0.2649 -0.2517 -0.9308
-0.5296 -0.8789 7.8368 0.7085 -0.6718 0.2162
-0.7102 12.1359 0.4596 -0.6752 -0.7119 -0.1930
0.9038 -12.0866 -0.4664 0.6704 0.7068 0.2256

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15613
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.252
_diffrn_reflns_theta_min         4.425
_diffrn_ambient_temperature      123(2)
_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 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   3.00   0.50    0.07    --   47.45 -19.00   0.00   58
  2  ω    -20.00   5.00   0.50    0.07    --   47.45 -19.00 -30.00   50
  3  ω    -24.00  20.00   0.50    0.07    --   47.45 -37.00 -90.00   88
  4  ω    -27.00   2.00   0.50    0.07    --   47.45 -19.00-120.00   58
  5  ω    -23.00   5.00   0.50    0.07    --   47.45 -19.00-150.00   56
  6  ω     39.00  64.00   0.50    0.29    --   86.25-123.00-176.00   50
  7  ω     12.00  37.00   0.50    0.07    --   47.45-123.00-176.00   50
  8  ω     27.00  53.00   0.50    0.07    --   47.45-149.00  19.00   52
  9  ω   -127.00 -95.00   0.50    0.29    -- -107.75 -19.00-120.00   64
 10  ω   -177.00-151.00   0.50    0.29    -- -107.75 -19.00-120.00   52
 11  ω   -174.00-102.00   0.50    0.29    -- -107.75 -37.00 -90.00  144
 12  ω   -143.00 -76.00   0.50    0.29    -- -107.75-123.00-176.00  134
 13  ω   -113.00 -88.00   0.50    0.07    --  -47.45-149.00  19.00   50
 14  ω   -136.00-110.00   0.50    0.29    -- -107.75-149.00  19.00   52
 15  ω   -121.00 -94.00   0.50    0.29    -- -107.75  77.00 -90.00   54
 16  ω    -82.00 -36.00   0.50    0.29    -- -107.75  57.00 -90.00   92
 17  ω    -63.00 -35.00   0.50    0.29    -- -107.75  37.00-120.00   56
 18  ω    -61.00 -36.00   0.50    0.29    -- -107.75  37.00-150.00   50
 19  ω    -87.00 -38.00   0.50    0.29    -- -107.75  77.00 -90.00   98
 20  ω    -81.00 -47.00   0.50    0.29    -- -107.75  57.00 -30.00   68
 21  ω    -59.00 -34.00   0.50    0.29    -- -107.75  37.00 -30.00   50
 22  ω    -61.00 -36.00   0.50    0.29    -- -107.75  37.00  90.00   50
 23  ω    -63.00 -34.00   0.50    0.29    -- -107.75  37.00 120.00   58
 24  ω    -59.00 -34.00   0.50    0.29    -- -107.75  37.00 150.00   50
 25  ω   -108.00 -25.00   0.50    0.07    --  -47.45 149.00  67.00  166
 26  ω   -128.00 -96.00   0.50    0.29    -- -107.75 147.00 146.94   64
 27  ω   -112.00 -55.00   0.50    0.29    -- -107.75 149.00  67.00  114
 28  ω   -110.00 -71.00   0.50    0.29    -- -107.75 123.00 -96.00   78
 29  ω     91.00 116.00   0.50    0.29    --   86.25 123.00 -96.00   50
 30  ω    106.00 131.00   0.50    0.29    --   86.25 149.00  67.00   50
 31  ω     57.00  82.00   0.50    0.07    --   47.45 149.00  67.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0068023000
_diffrn_orient_matrix_UB_12      -0.0591916000
_diffrn_orient_matrix_UB_13      0.0833035000
_diffrn_orient_matrix_UB_21      -0.0151543000
_diffrn_orient_matrix_UB_22      -0.0560253000
_diffrn_orient_matrix_UB_23      -0.0930344000
_diffrn_orient_matrix_UB_31      0.1714463000
_diffrn_orient_matrix_UB_32      -0.0073244000
_diffrn_orient_matrix_UB_33      0.0383498000
_diffrn_oxdiff_digest_frames     
;
0136be669346bc33d0491c6eeadab809b10215683cb
;
_diffrn_oxdiff_digest_hkl        
;
01af5f2d4c2c07191b85b26305586868b26067
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3829
_reflns_number_total             4299
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.060
_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)+(0.0543P)²+0.6245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1052
_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:
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V)
2.b Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C)
;
_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
P001 P 0.79064(4) 0.30163(2) 0.22178(3) 0.02058(11) Uani 1 1 d . . . . .
O002 O 0.75844(12) 0.32786(6) 0.10414(8) 0.0289(2) Uani 1 1 d . . . . .
O003 O 0.12251(12) 0.42629(6) -0.03010(9) 0.0317(3) Uani 1 1 d . . . . .
C004 C 0.92303(15) 0.36210(7) 0.42154(11) 0.0205(3) Uani 1 1 d . . . . .
C005 C 0.65965(15) 0.39950(7) 0.33929(12) 0.0210(3) Uani 1 1 d . . . . .
C006 C 0.51689(16) 0.40115(7) 0.24240(12) 0.0213(3) Uani 1 1 d . . . . .
C007 C 1.03477(16) 0.31135(7) 0.40274(12) 0.0218(3) Uani 1 1 d . . . . .
C008 C 0.67725(15) 0.22605(7) 0.23042(12) 0.0212(3) Uani 1 1 d . . . . .
C009 C 0.81175(16) 0.44160(7) 0.52676(12) 0.0227(3) Uani 1 1 d . . . . .
C00A C 0.78637(15) 0.36159(7) 0.33378(11) 0.0207(3) Uani 1 1 d . . . . .
C00B C 0.24644(16) 0.41569(8) 0.06232(12) 0.0248(3) Uani 1 1 d . . . . .
C00C C 0.94195(16) 0.40710(7) 0.51790(11) 0.0212(3) Uani 1 1 d . . . . .
C00D C 0.98050(16) 0.27744(7) 0.29641(12) 0.0229(3) Uani 1 1 d . . . . .
C00E C 1.08061(16) 0.42149(7) 0.60343(12) 0.0240(3) Uani 1 1 d . . . . .
H00E H 1.167907 0.402514 0.596673 0.029 Uiso 1 1 calc R . . . .
C00F C 0.38152(16) 0.38135(8) 0.25452(12) 0.0253(3) Uani 1 1 d . . . . .
H00F H 0.380830 0.363574 0.323821 0.030 Uiso 1 1 calc R . . . .
C00G C 0.60028(16) 0.18964(8) 0.13110(12) 0.0256(3) Uani 1 1 d . . . . .
H00G H 0.604395 0.205460 0.061645 0.031 Uiso 1 1 calc R . . . .
C00H C 0.24651(17) 0.38751(8) 0.16520(13) 0.0262(3) Uani 1 1 d . . . . .
H00H H 0.157530 0.372875 0.174520 0.031 Uiso 1 1 calc R . . . .
C00I C 1.17482(17) 0.29075(8) 0.47574(13) 0.0270(3) Uani 1 1 d . . . . .
H00I H 1.211701 0.309859 0.548351 0.032 Uiso 1 1 calc R . . . .
C00J C 0.67378(16) 0.43653(7) 0.43737(12) 0.0230(3) Uani 1 1 d . . . . .
H00J H 0.590125 0.458874 0.445098 0.028 Uiso 1 1 calc R . . . .
C00K C 0.51483(16) 0.42659(8) 0.13647(12) 0.0241(3) Uani 1 1 d . . . . .
H00K H 0.604337 0.438182 0.125249 0.029 Uiso 1 1 calc R . . . .
C00L C 0.67054(16) 0.20177(8) 0.33432(12) 0.0246(3) Uani 1 1 d . . . . .
H00L H 0.721067 0.226188 0.400620 0.030 Uiso 1 1 calc R . . . .
C00M C 0.38186(17) 0.43469(8) 0.04856(12) 0.0265(3) Uani 1 1 d . . . . .
H00M H 0.382450 0.452971 -0.020474 0.032 Uiso 1 1 calc R . . . .
C00N C 0.82401(18) 0.48306(8) 0.62436(13) 0.0282(3) Uani 1 1 d . . . . .
H00N H 0.738975 0.504101 0.631900 0.034 Uiso 1 1 calc R . . . .
C00O C 1.08876(17) 0.46261(8) 0.69551(12) 0.0272(3) Uani 1 1 d . . . . .
H00O H 1.180940 0.470841 0.750697 0.033 Uiso 1 1 calc R . . . .
C00P C 0.95887(19) 0.49251(8) 0.70735(13) 0.0300(3) Uani 1 1 d . . . . .
H00P H 0.964710 0.518760 0.771758 0.036 Uiso 1 1 calc R . . . .
C00Q C 1.06474(17) 0.22846(8) 0.26106(13) 0.0285(3) Uani 1 1 d . . . . .
H00Q H 1.026488 0.207322 0.190014 0.034 Uiso 1 1 calc R . . . .
C00R C 0.58886(16) 0.14138(8) 0.33907(13) 0.0283(3) Uani 1 1 d . . . . .
H00R H 0.585406 0.125039 0.408438 0.034 Uiso 1 1 calc R . . . .
C00S C 0.51731(17) 0.12959(8) 0.13628(13) 0.0291(3) Uani 1 1 d . . . . .
H00S H 0.465051 0.105568 0.069982 0.035 Uiso 1 1 calc R . . . .
C00T C 1.25961(17) 0.24142(8) 0.43967(14) 0.0305(3) Uani 1 1 d . . . . .
H00T H 1.353535 0.228562 0.488537 0.037 Uiso 1 1 calc R . . . .
C00U C 0.51207(17) 0.10536(8) 0.23950(14) 0.0289(3) Uani 1 1 d . . . . .
H00U H 0.457111 0.064903 0.242383 0.035 Uiso 1 1 calc R . . . .
C00V C 1.20681(18) 0.21121(9) 0.33268(15) 0.0327(3) Uani 1 1 d . . . . .
H00V H 1.266101 0.179638 0.309071 0.039 Uiso 1 1 calc R . . . .
C00W C -0.01612(17) 0.39805(10) -0.02673(15) 0.0352(4) Uani 1 1 d . . . . .
H00A H -0.091875 0.404526 -0.099243 0.053 Uiso 1 1 calc GR . . . .
H00B H -0.044909 0.422372 0.030407 0.053 Uiso 1 1 calc GR . . . .
H00C H -0.004611 0.348309 -0.009095 0.053 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 O002 1.4833(10) . ?
P001 C008 1.8075(14) . ?
P001 C00A 1.8082(14) . ?
P001 C00D 1.7907(15) . ?
O003 C00B 1.3628(17) . ?
O003 C00W 1.4304(19) . ?
C004 C007 1.5009(19) . ?
C004 C00A 1.3936(19) . ?
C004 C00C 1.4339(19) . ?
C005 C006 1.4885(19) . ?
C005 C00A 1.4179(19) . ?
C005 C00J 1.3771(19) . ?
C006 C00F 1.391(2) . ?
C006 C00K 1.401(2) . ?
C007 C00D 1.409(2) . ?
C007 C00I 1.394(2) . ?
C008 C00G 1.3942(19) . ?
C008 C00L 1.397(2) . ?
C009 C00C 1.430(2) . ?
C009 C00J 1.415(2) . ?
C009 C00N 1.420(2) . ?
C00B C00H 1.390(2) . ?
C00B C00M 1.396(2) . ?
C00C C00E 1.420(2) . ?
C00D C00Q 1.384(2) . ?
C00E H00E 0.9300 . ?
C00E C00O 1.367(2) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.398(2) . ?
C00G H00G 0.9300 . ?
C00G C00S 1.391(2) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00T 1.396(2) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00M 1.380(2) . ?
C00L H00L 0.9300 . ?
C00L C00R 1.388(2) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00P 1.366(2) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.405(2) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.387(2) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.393(2) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.384(2) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.385(2) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00A 0.9600 . ?
C00W H00B 0.9600 . ?
C00W H00C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 P001 C008 112.89(6) . . ?
O002 P001 C00A 120.57(6) . . ?
O002 P001 C00D 116.33(6) . . ?
C008 P001 C00A 106.26(6) . . ?
C00D P001 C008 106.48(6) . . ?
C00D P001 C00A 91.78(6) . . ?
C00B O003 C00W 117.63(12) . . ?
C00A C004 C007 113.15(12) . . ?
C00A C004 C00C 119.39(12) . . ?
C00C C004 C007 127.44(12) . . ?
C00A C005 C006 121.88(12) . . ?
C00J C005 C006 120.56(12) . . ?
C00J C005 C00A 117.55(13) . . ?
C00F C006 C005 121.97(13) . . ?
C00F C006 C00K 117.90(13) . . ?
C00K C006 C005 120.05(12) . . ?
C00D C007 C004 112.26(12) . . ?
C00I C007 C004 130.01(13) . . ?
C00I C007 C00D 117.59(13) . . ?
C00G C008 P001 118.74(11) . . ?
C00G C008 C00L 119.66(13) . . ?
C00L C008 P001 121.54(11) . . ?
C00J C009 C00C 120.29(12) . . ?
C00J C009 C00N 120.49(13) . . ?
C00N C009 C00C 119.18(13) . . ?
C004 C00A P001 111.14(10) . . ?
C004 C00A C005 122.72(12) . . ?
C005 C00A P001 125.95(11) . . ?
O003 C00B C00H 125.21(13) . . ?
O003 C00B C00M 115.37(13) . . ?
C00H C00B C00M 119.42(13) . . ?
C009 C00C C004 117.45(12) . . ?
C00E C00C C004 124.95(13) . . ?
C00E C00C C009 117.58(13) . . ?
C007 C00D P001 111.54(10) . . ?
C00Q C00D P001 126.13(12) . . ?
C00Q C00D C007 122.21(13) . . ?
C00C C00E H00E 119.2 . . ?
C00O C00E C00C 121.51(14) . . ?
C00O C00E H00E 119.2 . . ?
C006 C00F H00F 119.2 . . ?
C006 C00F C00H 121.68(13) . . ?
C00H C00F H00F 119.2 . . ?
C008 C00G H00G 120.1 . . ?
C00S C00G C008 119.75(14) . . ?
C00S C00G H00G 120.1 . . ?
C00B C00H C00F 119.40(13) . . ?
C00B C00H H00H 120.3 . . ?
C00F C00H H00H 120.3 . . ?
C007 C00I H00I 120.0 . . ?
C007 C00I C00T 119.92(14) . . ?
C00T C00I H00I 120.0 . . ?
C005 C00J C009 121.98(13) . . ?
C005 C00J H00J 119.0 . . ?
C009 C00J H00J 119.0 . . ?
C006 C00K H00K 119.5 . . ?
C00M C00K C006 120.93(13) . . ?
C00M C00K H00K 119.5 . . ?
C008 C00L H00L 119.8 . . ?
C00R C00L C008 120.32(13) . . ?
C00R C00L H00L 119.8 . . ?
C00B C00M H00M 119.7 . . ?
C00K C00M C00B 120.58(13) . . ?
C00K C00M H00M 119.7 . . ?
C009 C00N H00N 119.5 . . ?
C00P C00N C009 120.96(14) . . ?
C00P C00N H00N 119.5 . . ?
C00E C00O H00O 119.8 . . ?
C00E C00O C00P 120.46(14) . . ?
C00P C00O H00O 119.8 . . ?
C00N C00P C00O 120.06(14) . . ?
C00N C00P H00P 120.0 . . ?
C00O C00P H00P 120.0 . . ?
C00D C00Q H00Q 120.3 . . ?
C00D C00Q C00V 119.31(14) . . ?
C00V C00Q H00Q 120.3 . . ?
C00L C00R H00R 120.2 . . ?
C00L C00R C00U 119.69(14) . . ?
C00U C00R H00R 120.2 . . ?
C00G C00S H00S 119.8 . . ?
C00U C00S C00G 120.39(14) . . ?
C00U C00S H00S 119.8 . . ?
C00I C00T H00T 119.3 . . ?
C00V C00T C00I 121.41(14) . . ?
C00V C00T H00T 119.3 . . ?
C00R C00U H00U 119.9 . . ?
C00S C00U C00R 120.18(14) . . ?
C00S C00U H00U 119.9 . . ?
C00Q C00V H00V 120.3 . . ?
C00T C00V C00Q 119.41(14) . . ?
C00T C00V H00V 120.3 . . ?
O003 C00W H00A 109.5 . . ?
O003 C00W H00B 109.5 . . ?
O003 C00W H00C 109.5 . . ?
H00A C00W H00B 109.5 . . ?
H00A C00W H00C 109.5 . . ?
H00B C00W H00C 109.5 . . ?

_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 1.366
_oxdiff_exptl_absorpt_empirical_full_min 0.796
####################################################################### 
# 
# 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_469_autored
_database_code_depnum_ccdc_archive 'CCDC 2285491'
loop_
_audit_author_name
_audit_author_address
'Koji Hirano'
;Osaka University
Japan
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2024-02-09 downloaded from the CCDC.
;
_audit_creation_date             2023-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H22 N3 O P)'
_chemical_formula_sum            'C58 H44 N6 O2 P2'
_chemical_formula_weight         918.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H22 O1 N3 P1'
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'
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'

_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                   9.9714(2)
_cell_length_b                   10.8463(2)
_cell_length_c                   22.5248(4)
_cell_angle_alpha                77.043(2)
_cell_angle_beta                 86.915(2)
_cell_angle_gamma                82.273(2)
_cell_volume                     2351.83(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20145
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.7580
_cell_measurement_theta_min      4.0290
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.670
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_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             960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 1 1 0.1577
-6 -1 0 0.1851
0 4 -10 0.0741
6 0 -1 0.1565
0 -6 -11 0.0705
-6 -1 -1 0.1834
0 6 11 0.0324
0 -4 10 0.0076

_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.085
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.4704 0.7687 0.7656 0.0082 0.0322 0.9994
-6.4398 -1.2173 0.4069 0.0189 0.0811 -0.9965
-0.0412 3.8815 -10.0487 -0.2332 -0.9724 0.0092
6.4211 0.2738 -0.6962 -0.1029 0.0250 0.9944
0.3417 -5.7312 -10.5496 -0.9699 0.2326 0.0720
-6.4533 -1.4410 -1.4334 -0.0923 0.0218 -0.9955
-0.1985 5.7588 10.5735 0.9712 -0.2329 -0.0499
0.1589 -3.8652 10.0565 0.2332 0.9724 0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31902
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.868
_diffrn_reflns_theta_min         4.029
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00   2.00   0.50    0.15    --   47.45 -19.00-180.00   54
  2  ω    -25.00  20.00   0.50    0.15    --   47.45 -37.00-180.00   90
  3  ω    -23.00  20.00   0.50    0.15    --   47.45 -37.00 -90.00   86
  4  ω    -21.00   5.00   0.50    0.15    --   47.45 -19.00-120.00   52
  5  ω    -25.00   0.00   0.50    0.15    --   47.45 -19.00-150.00   50
  6  ω    -25.00   3.00   0.50    0.15    --   47.45 -19.00  30.00   56
  7  ω    -26.00   0.00   0.50    0.15    --   47.45 -19.00  60.00   52
  8  ω    -26.00   4.00   0.50    0.15    --   47.45 -19.00 120.00   60
  9  ω    -27.00   2.00   0.50    0.15    --   47.45 -19.00 150.00   58
 10  ω     14.00  42.00   0.50    0.60    --   86.25 -57.00 -30.00   56
 11  ω     62.00  88.00   0.50    0.60    --   86.25-138.00-168.00   52
 12  ω     37.00  62.00   0.50    0.15    --   47.45-138.00-168.00   50
 13  ω     14.00  39.00   0.50    0.60    --   86.25 -57.00-150.00   50
 14  ω     17.00 114.00   0.50    0.60    --   86.25-131.00   7.00  194
 15  ω     14.00  40.00   0.50    0.60    --   86.25 -57.00 150.00   52
 16  ω     45.00  96.00   0.50    0.15    --   47.45-131.00   7.00  102
 17  ω   -127.00 -94.00   0.50    0.60    -- -106.49 -37.00 -90.00   66
 18  ω   -173.00-147.00   0.50    0.60    -- -106.49 -37.00 -90.00   52
 19  ω   -134.00-105.00   0.50    0.60    -- -106.49 -19.00  60.00   58
 20  ω   -168.00 -94.00   0.50    0.60    -- -106.49 -19.00  90.00  148
 21  ω   -174.00-142.00   0.50    0.60    -- -106.49 -19.00  60.00   64
 22  ω   -154.00-111.00   0.50    0.60    -- -106.49 -99.00  30.00   86
 23  ω   -109.00 -74.00   0.50    0.60    -- -106.49-131.00   7.00   70
 24  ω   -118.00 -93.00   0.50    0.15    --  -47.45-131.00   7.00   50
 25  ω   -144.00-119.00   0.50    0.60    -- -106.49-138.00-168.00   50
 26  ω   -175.00-133.00   0.50    0.60    -- -106.49-125.00-120.00   84
 27  ω   -127.00 -75.00   0.50    0.60    -- -106.49-125.00-120.00  104
 28  ω    -95.00 -70.00   0.50    0.15    --  -47.45-138.00-168.00   50
 29  ω    -59.00 -33.00   0.50    0.60    -- -106.49  37.00  60.00   52
 30  ω    -70.00 -45.00   0.50    0.60    -- -106.49  57.00  90.00   50
 31  ω   -126.00-100.00   0.50    0.60    -- -106.49  77.00 -90.00   52
 32  ω    -92.00 -39.00   0.50    0.60    -- -106.49  77.00 -90.00  106
 33  ω    -87.00 -34.00   0.50    0.60    -- -106.49  57.00-150.00  106
 34  ω    -87.00 -34.00   0.50    0.60    -- -106.49  57.00 -90.00  106
 35  ω    -61.00 -35.00   0.50    0.60    -- -106.49  37.00-120.00   52
 36  ω    -63.00 -38.00   0.50    0.60    -- -106.49  37.00 -90.00   50
 37  ω    -63.00 -34.00   0.50    0.60    -- -106.49  37.00 -30.00   58
 38  ω    -62.00 -37.00   0.50    0.60    -- -106.49  37.00  30.00   50
 39  ω    -83.00 -34.00   0.50    0.60    -- -106.49  57.00  60.00   98
 40  ω    -63.00 -38.00   0.50    0.60    -- -106.49  37.00 120.00   50
 41  ω   -101.00 -40.00   0.50    0.60    -- -106.49 125.00  60.00  122
 42  ω   -115.00 -36.00   0.50    0.60    -- -106.49 131.00  77.00  158
 43  ω   -110.00 -53.00   0.50    0.60    -- -106.49 125.00  30.00  114
 44  ω    -81.00 -56.00   0.50    0.15    --  -47.45 131.00  77.00   50
 45  ω   -100.00 -52.00   0.50    0.15    --  -47.45 138.00-106.00   96
 46  ω   -106.00 -81.00   0.50    0.60    -- -106.49 125.00-180.00   50
 47  ω   -119.00 -36.00   0.50    0.60    -- -106.49 138.00-106.00  166
 48  ω     66.00 119.00   0.50    0.15    --   47.45 138.00-106.00  106
 49  ω     91.00 117.00   0.50    0.60    --   86.25 138.00-106.00   52
 50  ω     79.00 114.00   0.50    0.60    --   86.25 131.00  77.00   70
 51  ω     70.00 117.00   0.50    0.15    --   47.45 131.00  77.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0135559000
_diffrn_orient_matrix_UB_12      0.0734105000
_diffrn_orient_matrix_UB_13      0.0516168000
_diffrn_orient_matrix_UB_21      0.0144691000
_diffrn_orient_matrix_UB_22      -0.1272563000
_diffrn_orient_matrix_UB_23      0.0475527000
_diffrn_orient_matrix_UB_31      0.1546944000
_diffrn_orient_matrix_UB_32      -0.0002924000
_diffrn_orient_matrix_UB_33      -0.0016589000
_diffrn_oxdiff_digest_frames     
;
01b91f37b3cdbc6fda05ee72c29c33e68a03904b9f9
;
_diffrn_oxdiff_digest_hkl        
;
012ac914adc493be0c434980d5bdd216a3757b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8406
_reflns_number_total             9481
_reflns_odcompleteness_completeness 99.89
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.053
_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     613
_refine_ls_number_reflns         9481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.054
_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)+(0.0625P)²+0.7168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1152
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C015(H01H,H01I), C019(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011),
 C012(H012), C013(H013), C014(H014), C016(H016), C018(H018), C01A(H01K),
 C01B(H01C), C01C(H01D), C01D(H01N), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01O), C01I(H01P), C01J(H01J), C01K(H01Q), C01L(H01L), C01M(H01M),
 C01N(H01S), C01O(H01T), C01P(H01U), C01Q(H01X), C01R(H01R), C01S(H01Y),
 C01T(H01Z), C01U(H01), C01V(H01V), C01W(H01W)
;
_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
P001 P 0.59897(3) 0.28790(3) 0.58901(2) 0.01850(9) Uani 1 1 d . . . . .
P002 P 0.58445(4) 0.21376(3) 0.90578(2) 0.02182(10) Uani 1 1 d . . . . .
O003 O 0.64282(10) 0.41340(9) 0.58915(5) 0.0239(2) Uani 1 1 d . . . . .
O004 O 0.65819(11) 0.08517(10) 0.90585(5) 0.0293(2) Uani 1 1 d . . . . .
N005 N 0.88899(12) 0.09033(11) 0.76240(5) 0.0217(2) Uani 1 1 d . . . . .
N006 N 0.83566(12) 0.42123(11) 0.72794(6) 0.0230(2) Uani 1 1 d . . . . .
N007 N 0.85605(12) 0.15980(12) 0.66703(6) 0.0229(2) Uani 1 1 d . . . . .
N008 N 0.95119(12) 0.12704(12) 0.70795(6) 0.0245(3) Uani 1 1 d . . . . .
N009 N 0.80983(12) 0.34098(12) 0.82304(6) 0.0253(3) Uani 1 1 d . . . . .
N00A N 0.90155(13) 0.37599(12) 0.78069(6) 0.0264(3) Uani 1 1 d . . . . .
C00B C 0.68847(14) 0.21270(13) 0.53194(6) 0.0207(3) Uani 1 1 d . . . . .
C00C C 0.60930(14) 0.17196(13) 0.66121(6) 0.0194(3) Uani 1 1 d . . . . .
C00D C 0.56604(14) 0.32787(13) 0.83340(6) 0.0213(3) Uani 1 1 d . . . . .
C00E C 0.37869(14) 0.18819(13) 0.63404(6) 0.0205(3) Uani 1 1 d . . . . .
C00F C 0.33810(15) 0.30321(13) 0.86725(7) 0.0230(3) Uani 1 1 d . . . . .
C00G C 0.42154(14) 0.27751(13) 0.58347(6) 0.0206(3) Uani 1 1 d . . . . .
C00H C 0.75480(14) 0.09654(13) 0.75714(7) 0.0207(3) Uani 1 1 d . . . . .
H00H H 0.690570 0.075703 0.787995 0.025 Uiso 1 1 calc R . . . .
C00I C 0.48793(14) 0.12880(13) 0.67770(6) 0.0202(3) Uani 1 1 d . . . . .
C00J C 0.68492(14) 0.36547(13) 0.79730(7) 0.0218(3) Uani 1 1 d . . . . .
C00K C 0.73358(14) 0.14082(13) 0.69559(6) 0.0193(3) Uani 1 1 d . . . . .
C00L C 0.38605(14) 0.45933(14) 0.76472(7) 0.0229(3) Uani 1 1 d . . . . .
C00M C 0.87441(15) 0.61472(14) 0.65289(6) 0.0233(3) Uani 1 1 d . . . . .
C00N C 0.40279(15) 0.22209(14) 0.91823(7) 0.0235(3) Uani 1 1 d . . . . .
C00O C 0.33262(15) 0.34311(14) 0.53856(7) 0.0239(3) Uani 1 1 d . . . . .
H00O H 0.362283 0.401041 0.505066 0.029 Uiso 1 1 calc R . . . .
C00P C 0.43354(15) 0.36402(13) 0.82022(7) 0.0222(3) Uani 1 1 d . . . . .
C00Q C 0.94356(15) 0.69418(15) 0.67748(7) 0.0261(3) Uani 1 1 d . . . . .
H00Q H 1.013612 0.659098 0.704159 0.031 Uiso 1 1 calc R . . . .
C00R C 0.24442(14) 0.16499(14) 0.63899(7) 0.0235(3) Uani 1 1 d . . . . .
H00R H 0.215047 0.105183 0.671774 0.028 Uiso 1 1 calc R . . . .
C00S C 0.63423(15) 0.12283(14) 0.50788(7) 0.0254(3) Uani 1 1 d . . . . .
H00S H 0.546123 0.105535 0.518356 0.031 Uiso 1 1 calc R . . . .
C00T C 0.76878(16) 0.66806(15) 0.61360(7) 0.0273(3) Uani 1 1 d . . . . .
H00T H 0.720788 0.615602 0.597666 0.033 Uiso 1 1 calc R . . . .
C00U C 0.46547(14) 0.03305(13) 0.73481(7) 0.0216(3) Uani 1 1 d . . . . .
C00V C 0.19763(15) 0.31829(14) 0.86455(7) 0.0264(3) Uani 1 1 d . . . . .
H00V H 0.153990 0.370953 0.830892 0.032 Uiso 1 1 calc R . . . .
C00W C 0.81976(15) 0.23989(15) 0.51480(7) 0.0248(3) Uani 1 1 d . . . . .
H00W H 0.855703 0.301236 0.529875 0.030 Uiso 1 1 calc R . . . .
C00X C 0.19742(15) 0.32031(16) 0.54470(7) 0.0270(3) Uani 1 1 d . . . . .
H00X H 0.135975 0.364428 0.515324 0.032 Uiso 1 1 calc R . . . .
C00Y C 0.70205(15) 0.41715(14) 0.73605(7) 0.0232(3) Uani 1 1 d . . . . .
H00Y H 0.635626 0.443364 0.706833 0.028 Uiso 1 1 calc R . . . .
C00Z C 0.37055(15) 0.06032(15) 0.77950(7) 0.0254(3) Uani 1 1 d . . . . .
H00Z H 0.312197 0.136257 0.771737 0.031 Uiso 1 1 calc R . . . .
C010 C 0.97092(15) -0.10584(15) 0.83361(7) 0.0258(3) Uani 1 1 d . . . . .
C011 C 0.31988(17) 0.42573(15) 0.71880(7) 0.0289(3) Uani 1 1 d . . . . .
H011 H 0.297104 0.343464 0.724303 0.035 Uiso 1 1 calc R . . . .
C012 C 0.32853(16) 0.15855(15) 0.96655(7) 0.0284(3) Uani 1 1 d . . . . .
H012 H 0.371691 0.106067 1.000386 0.034 Uiso 1 1 calc R . . . .
C013 C 0.73488(17) 0.79927(16) 0.59813(8) 0.0310(3) Uani 1 1 d . . . . .
H013 H 0.664608 0.834608 0.571614 0.037 Uiso 1 1 calc R . . . .
C014 C 0.15404(14) 0.23216(16) 0.59438(7) 0.0262(3) Uani 1 1 d . . . . .
H014 H 0.063784 0.217831 0.597903 0.031 Uiso 1 1 calc R . . . .
C015 C 0.90869(16) 0.47207(14) 0.67126(7) 0.0265(3) Uani 1 1 d . . . . .
H01H H 0.884321 0.433521 0.639089 0.032 Uiso 1 1 calc R . . . .
H01I H 1.005402 0.450625 0.677074 0.032 Uiso 1 1 calc R . . . .
C016 C 0.89679(15) 0.17571(16) 0.47537(7) 0.0284(3) Uani 1 1 d . . . . .
H016 H 0.984293 0.193951 0.464105 0.034 Uiso 1 1 calc R . . . .
C017 C 0.65686(15) 0.29310(15) 0.95620(7) 0.0258(3) Uani 1 1 d . . . . .
C018 C 0.80540(17) 0.87802(15) 0.62208(7) 0.0291(3) Uani 1 1 d . . . . .
H018 H 0.783476 0.966073 0.611075 0.035 Uiso 1 1 calc R . . . .
C019 C 0.96772(16) 0.03717(15) 0.81758(7) 0.0273(3) Uani 1 1 d . . . . .
H01A H 0.926925 0.073013 0.851045 0.033 Uiso 1 1 calc R . . . .
H01B H 1.059283 0.059105 0.810672 0.033 Uiso 1 1 calc R . . . .
C01A C 0.90849(16) 0.82538(15) 0.66239(7) 0.0284(3) Uani 1 1 d . . . . .
H01K H 0.954199 0.877947 0.679349 0.034 Uiso 1 1 calc R . . . .
C01B C 0.71209(16) 0.05902(15) 0.46818(7) 0.0284(3) Uani 1 1 d . . . . .
H01C H 0.675905 -0.000699 0.452025 0.034 Uiso 1 1 calc R . . . .
C01C C 0.54036(16) -0.16845(15) 0.80270(8) 0.0310(3) Uani 1 1 d . . . . .
H01D H 0.597041 -0.245405 0.810335 0.037 Uiso 1 1 calc R . . . .
C01D C 0.28772(17) 0.51377(16) 0.66502(8) 0.0329(3) Uani 1 1 d . . . . .
H01N H 0.245589 0.489679 0.634317 0.039 Uiso 1 1 calc R . . . .
C01E C 0.54878(15) -0.08357(14) 0.74676(7) 0.0259(3) Uani 1 1 d . . . . .
H01E H 0.610413 -0.104598 0.717022 0.031 Uiso 1 1 calc R . . . .
C01F C 0.84354(16) 0.08459(15) 0.45277(7) 0.0276(3) Uani 1 1 d . . . . .
H01F H 0.896206 0.040264 0.427113 0.033 Uiso 1 1 calc R . . . .
C01G C 0.36229(17) -0.02477(16) 0.83546(7) 0.0309(3) Uani 1 1 d . . . . .
H01G H 0.299390 -0.005072 0.865013 0.037 Uiso 1 1 calc R . . . .
C01H C 0.18757(17) 0.17499(16) 0.96336(8) 0.0322(3) Uani 1 1 d . . . . .
H01O H 0.136410 0.132842 0.995387 0.039 Uiso 1 1 calc R . . . .
C01I C 0.12294(16) 0.25337(16) 0.91303(8) 0.0304(3) Uani 1 1 d . . . . .
H01P H 0.029014 0.262805 0.911529 0.036 Uiso 1 1 calc R . . . .
C01J C 0.44770(18) -0.13887(16) 0.84723(8) 0.0344(4) Uani 1 1 d . . . . .
H01J H 0.442964 -0.195380 0.884794 0.041 Uiso 1 1 calc R . . . .
C01K C 0.31802(18) 0.63698(17) 0.65691(8) 0.0376(4) Uani 1 1 d . . . . .
H01Q H 0.296936 0.695904 0.620749 0.045 Uiso 1 1 calc R . . . .
C01L C 1.07298(17) -0.18390(17) 0.80998(8) 0.0332(4) Uani 1 1 d . . . . .
H01L H 1.143307 -0.148312 0.786333 0.040 Uiso 1 1 calc R . . . .
C01M C 0.86710(17) -0.15967(16) 0.86906(8) 0.0338(4) Uani 1 1 d . . . . .
H01M H 0.799478 -0.108351 0.885437 0.041 Uiso 1 1 calc R . . . .
C01N C 0.61984(17) 0.42251(16) 0.95399(8) 0.0329(3) Uani 1 1 d . . . . .
H01S H 0.553371 0.468499 0.927480 0.039 Uiso 1 1 calc R . . . .
C01O C 0.75730(17) 0.22569(18) 0.99564(8) 0.0357(4) Uani 1 1 d . . . . .
H01T H 0.782668 0.139158 0.997704 0.043 Uiso 1 1 calc R . . . .
C01P C 0.68175(19) 0.48313(19) 0.99119(8) 0.0391(4) Uani 1 1 d . . . . .
H01U H 0.655498 0.569189 0.990076 0.047 Uiso 1 1 calc R . . . .
C01Q C 0.41376(19) 0.58426(16) 0.75603(9) 0.0390(4) Uani 1 1 d . . . . .
H01X H 0.455844 0.609214 0.786487 0.047 Uiso 1 1 calc R . . . .
C01R C 0.8641(2) -0.29038(19) 0.88013(10) 0.0452(5) Uani 1 1 d . . . . .
H01R H 0.793981 -0.326379 0.903756 0.054 Uiso 1 1 calc R . . . .
C01S C 0.7820(2) 0.4161(2) 1.02975(9) 0.0447(4) Uani 1 1 d . . . . .
H01Y H 0.824100 0.457144 1.054240 0.054 Uiso 1 1 calc R . . . .
C01T C 0.3796(2) 0.67202(18) 0.70269(10) 0.0486(5) Uani 1 1 d . . . . .
H01Z H 0.398453 0.755471 0.697711 0.058 Uiso 1 1 calc R . . . .
C01U C 0.8198(2) 0.2884(2) 1.03206(9) 0.0470(5) Uani 1 1 d . . . . .
H01 H 0.887576 0.243566 1.058140 0.056 Uiso 1 1 calc R . . . .
C01V C 0.9648(2) -0.36756(17) 0.85624(10) 0.0465(5) Uani 1 1 d . . . . .
H01V H 0.961761 -0.455006 0.863450 0.056 Uiso 1 1 calc R . . . .
C01W C 1.0695(2) -0.31444(18) 0.82175(9) 0.0423(4) Uani 1 1 d . . . . .
H01W H 1.138082 -0.366413 0.806319 0.051 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
P001 O003 1.4853(10) . ?
P001 C00B 1.8070(14) . ?
P001 C00C 1.8174(14) . ?
P001 C00G 1.8006(14) . ?
P002 O004 1.4864(11) . ?
P002 C00D 1.8138(15) . ?
P002 C00N 1.8112(15) . ?
P002 C017 1.8015(16) . ?
N005 N008 1.3465(17) . ?
N005 C00H 1.3411(19) . ?
N005 C019 1.4681(18) . ?
N006 N00A 1.3491(18) . ?
N006 C00Y 1.3402(19) . ?
N006 C015 1.4686(19) . ?
N007 N008 1.3161(17) . ?
N007 C00K 1.3678(18) . ?
N009 N00A 1.3144(18) . ?
N009 C00J 1.3702(19) . ?
C00B C00S 1.395(2) . ?
C00B C00W 1.396(2) . ?
C00C C00I 1.359(2) . ?
C00C C00K 1.4571(19) . ?
C00D C00J 1.453(2) . ?
C00D C00P 1.356(2) . ?
C00E C00G 1.408(2) . ?
C00E C00I 1.4869(19) . ?
C00E C00R 1.389(2) . ?
C00F C00N 1.408(2) . ?
C00F C00P 1.487(2) . ?
C00F C00V 1.391(2) . ?
C00G C00O 1.386(2) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.380(2) . ?
C00I C00U 1.489(2) . ?
C00J C00Y 1.378(2) . ?
C00L C00P 1.486(2) . ?
C00L C011 1.395(2) . ?
C00L C01Q 1.388(2) . ?
C00M C00Q 1.393(2) . ?
C00M C00T 1.391(2) . ?
C00M C015 1.506(2) . ?
C00N C012 1.386(2) . ?
C00O H00O 0.9300 . ?
C00O C00X 1.397(2) . ?
C00Q H00Q 0.9300 . ?
C00Q C01A 1.387(2) . ?
C00R H00R 0.9300 . ?
C00R C014 1.395(2) . ?
C00S H00S 0.9300 . ?
C00S C01B 1.393(2) . ?
C00T H00T 0.9300 . ?
C00T C013 1.386(2) . ?
C00U C00Z 1.397(2) . ?
C00U C01E 1.397(2) . ?
C00V H00V 0.9300 . ?
C00V C01I 1.397(2) . ?
C00W H00W 0.9300 . ?
C00W C016 1.387(2) . ?
C00X H00X 0.9300 . ?
C00X C014 1.390(2) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C01G 1.391(2) . ?
C010 C019 1.508(2) . ?
C010 C01L 1.396(2) . ?
C010 C01M 1.384(2) . ?
C011 H011 0.9300 . ?
C011 C01D 1.387(2) . ?
C012 H012 0.9300 . ?
C012 C01H 1.397(2) . ?
C013 H013 0.9300 . ?
C013 C018 1.387(2) . ?
C014 H014 0.9300 . ?
C015 H01H 0.9700 . ?
C015 H01I 0.9700 . ?
C016 H016 0.9300 . ?
C016 C01F 1.383(2) . ?
C017 C01N 1.393(2) . ?
C017 C01O 1.391(2) . ?
C018 H018 0.9300 . ?
C018 C01A 1.385(2) . ?
C019 H01A 0.9700 . ?
C019 H01B 0.9700 . ?
C01A H01K 0.9300 . ?
C01B H01C 0.9300 . ?
C01B C01F 1.386(2) . ?
C01C H01D 0.9300 . ?
C01C C01E 1.390(2) . ?
C01C C01J 1.388(3) . ?
C01D H01N 0.9300 . ?
C01D C01K 1.380(3) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01J 1.386(3) . ?
C01H H01O 0.9300 . ?
C01H C01I 1.386(2) . ?
C01I H01P 0.9300 . ?
C01J H01J 0.9300 . ?
C01K H01Q 0.9300 . ?
C01K C01T 1.376(3) . ?
C01L H01L 0.9300 . ?
C01L C01W 1.386(3) . ?
C01M H01M 0.9300 . ?
C01M C01R 1.387(3) . ?
C01N H01S 0.9300 . ?
C01N C01P 1.388(2) . ?
C01O H01T 0.9300 . ?
C01O C01U 1.394(3) . ?
C01P H01U 0.9300 . ?
C01P C01S 1.377(3) . ?
C01Q H01X 0.9300 . ?
C01Q C01T 1.382(3) . ?
C01R H01R 0.9300 . ?
C01R C01V 1.384(3) . ?
C01S H01Y 0.9300 . ?
C01S C01U 1.375(3) . ?
C01T H01Z 0.9300 . ?
C01U H01 0.9300 . ?
C01V H01V 0.9300 . ?
C01V C01W 1.378(3) . ?
C01W H01W 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 P001 C00B 112.61(6) . . ?
O003 P001 C00C 115.99(6) . . ?
O003 P001 C00G 119.06(6) . . ?
C00B P001 C00C 107.71(6) . . ?
C00G P001 C00B 107.43(6) . . ?
C00G P001 C00C 91.88(6) . . ?
O004 P002 C00D 117.90(6) . . ?
O004 P002 C00N 116.13(7) . . ?
O004 P002 C017 112.57(7) . . ?
C00N P002 C00D 92.02(7) . . ?
C017 P002 C00D 105.88(7) . . ?
C017 P002 C00N 110.36(7) . . ?
N008 N005 C019 120.86(12) . . ?
C00H N005 N008 111.73(12) . . ?
C00H N005 C019 127.05(13) . . ?
N00A N006 C015 120.97(12) . . ?
C00Y N006 N00A 111.52(12) . . ?
C00Y N006 C015 127.45(13) . . ?
N008 N007 C00K 108.87(12) . . ?
N007 N008 N005 106.86(11) . . ?
N00A N009 C00J 109.02(12) . . ?
N009 N00A N006 106.87(12) . . ?
C00S C00B P001 122.18(11) . . ?
C00S C00B C00W 119.46(13) . . ?
C00W C00B P001 118.21(11) . . ?
C00I C00C P001 111.04(10) . . ?
C00I C00C C00K 127.74(13) . . ?
C00K C00C P001 121.13(10) . . ?
C00J C00D P002 120.30(10) . . ?
C00P C00D P002 110.85(11) . . ?
C00P C00D C00J 128.82(13) . . ?
C00G C00E C00I 113.65(12) . . ?
C00R C00E C00G 119.34(13) . . ?
C00R C00E C00I 127.01(13) . . ?
C00N C00F C00P 113.58(13) . . ?
C00V C00F C00N 119.74(14) . . ?
C00V C00F C00P 126.67(14) . . ?
C00E C00G P001 109.65(10) . . ?
C00O C00G P001 128.90(11) . . ?
C00O C00G C00E 121.45(13) . . ?
N005 C00H H00H 127.8 . . ?
N005 C00H C00K 104.36(12) . . ?
C00K C00H H00H 127.8 . . ?
C00C C00I C00E 113.76(13) . . ?
C00C C00I C00U 123.21(13) . . ?
C00E C00I C00U 123.02(12) . . ?
N009 C00J C00D 120.37(13) . . ?
N009 C00J C00Y 107.90(13) . . ?
C00Y C00J C00D 131.53(13) . . ?
N007 C00K C00C 120.68(12) . . ?
N007 C00K C00H 108.16(12) . . ?
C00H C00K C00C 131.10(13) . . ?
C011 C00L C00P 121.84(13) . . ?
C01Q C00L C00P 119.89(14) . . ?
C01Q C00L C011 118.18(14) . . ?
C00Q C00M C015 120.32(14) . . ?
C00T C00M C00Q 119.36(14) . . ?
C00T C00M C015 120.24(13) . . ?
C00F C00N P002 109.18(11) . . ?
C012 C00N P002 129.71(12) . . ?
C012 C00N C00F 121.03(14) . . ?
C00G C00O H00O 120.7 . . ?
C00G C00O C00X 118.54(14) . . ?
C00X C00O H00O 120.7 . . ?
C00D C00P C00F 114.26(13) . . ?
C00D C00P C00L 123.47(13) . . ?
C00L C00P C00F 122.23(13) . . ?
C00M C00Q H00Q 119.8 . . ?
C01A C00Q C00M 120.35(15) . . ?
C01A C00Q H00Q 119.8 . . ?
C00E C00R H00R 120.3 . . ?
C00E C00R C014 119.44(14) . . ?
C014 C00R H00R 120.3 . . ?
C00B C00S H00S 120.0 . . ?
C01B C00S C00B 119.97(14) . . ?
C01B C00S H00S 120.0 . . ?
C00M C00T H00T 119.9 . . ?
C013 C00T C00M 120.14(14) . . ?
C013 C00T H00T 119.9 . . ?
C00Z C00U C00I 121.81(13) . . ?
C01E C00U C00I 119.46(13) . . ?
C01E C00U C00Z 118.51(14) . . ?
C00F C00V H00V 120.4 . . ?
C00F C00V C01I 119.18(14) . . ?
C01I C00V H00V 120.4 . . ?
C00B C00W H00W 119.9 . . ?
C016 C00W C00B 120.20(14) . . ?
C016 C00W H00W 119.9 . . ?
C00O C00X H00X 119.8 . . ?
C014 C00X C00O 120.50(14) . . ?
C014 C00X H00X 119.8 . . ?
N006 C00Y C00J 104.69(13) . . ?
N006 C00Y H00Y 127.7 . . ?
C00J C00Y H00Y 127.7 . . ?
C00U C00Z H00Z 119.6 . . ?
C01G C00Z C00U 120.78(14) . . ?
C01G C00Z H00Z 119.6 . . ?
C01L C010 C019 120.66(15) . . ?
C01M C010 C019 119.59(14) . . ?
C01M C010 C01L 119.63(15) . . ?
C00L C011 H011 119.7 . . ?
C01D C011 C00L 120.65(15) . . ?
C01D C011 H011 119.7 . . ?
C00N C012 H012 120.7 . . ?
C00N C012 C01H 118.61(15) . . ?
C01H C012 H012 120.7 . . ?
C00T C013 H013 119.9 . . ?
C00T C013 C018 120.23(15) . . ?
C018 C013 H013 119.9 . . ?
C00R C014 H014 119.6 . . ?
C00X C014 C00R 120.72(14) . . ?
C00X C014 H014 119.6 . . ?
N006 C015 C00M 110.42(11) . . ?
N006 C015 H01H 109.6 . . ?
N006 C015 H01I 109.6 . . ?
C00M C015 H01H 109.6 . . ?
C00M C015 H01I 109.6 . . ?
H01H C015 H01I 108.1 . . ?
C00W C016 H016 120.0 . . ?
C01F C016 C00W 120.05(14) . . ?
C01F C016 H016 120.0 . . ?
C01N C017 P002 121.25(12) . . ?
C01O C017 P002 119.37(13) . . ?
C01O C017 C01N 119.28(15) . . ?
C013 C018 H018 120.0 . . ?
C01A C018 C013 119.92(14) . . ?
C01A C018 H018 120.0 . . ?
N005 C019 C010 109.54(12) . . ?
N005 C019 H01A 109.8 . . ?
N005 C019 H01B 109.8 . . ?
C010 C019 H01A 109.8 . . ?
C010 C019 H01B 109.8 . . ?
H01A C019 H01B 108.2 . . ?
C00Q C01A H01K 120.0 . . ?
C018 C01A C00Q 119.97(14) . . ?
C018 C01A H01K 120.0 . . ?
C00S C01B H01C 120.0 . . ?
C01F C01B C00S 119.95(14) . . ?
C01F C01B H01C 120.0 . . ?
C01E C01C H01D 119.9 . . ?
C01J C01C H01D 119.9 . . ?
C01J C01C C01E 120.29(15) . . ?
C011 C01D H01N 119.9 . . ?
C01K C01D C011 120.23(16) . . ?
C01K C01D H01N 119.9 . . ?
C00U C01E H01E 119.7 . . ?
C01C C01E C00U 120.58(15) . . ?
C01C C01E H01E 119.7 . . ?
C016 C01F C01B 120.32(14) . . ?
C016 C01F H01F 119.8 . . ?
C01B C01F H01F 119.8 . . ?
C00Z C01G H01G 120.0 . . ?
C01J C01G C00Z 120.07(15) . . ?
C01J C01G H01G 120.0 . . ?
C012 C01H H01O 119.6 . . ?
C01I C01H C012 120.82(15) . . ?
C01I C01H H01O 119.6 . . ?
C00V C01I H01P 119.7 . . ?
C01H C01I C00V 120.60(15) . . ?
C01H C01I H01P 119.7 . . ?
C01C C01J H01J 120.1 . . ?
C01G C01J C01C 119.73(15) . . ?
C01G C01J H01J 120.1 . . ?
C01D C01K H01Q 120.2 . . ?
C01T C01K C01D 119.52(16) . . ?
C01T C01K H01Q 120.2 . . ?
C010 C01L H01L 120.0 . . ?
C01W C01L C010 119.99(17) . . ?
C01W C01L H01L 120.0 . . ?
C010 C01M H01M 120.1 . . ?
C010 C01M C01R 119.85(17) . . ?
C01R C01M H01M 120.1 . . ?
C017 C01N H01S 119.9 . . ?
C01P C01N C017 120.29(16) . . ?
C01P C01N H01S 119.9 . . ?
C017 C01O H01T 120.1 . . ?
C017 C01O C01U 119.70(17) . . ?
C01U C01O H01T 120.1 . . ?
C01N C01P H01U 119.9 . . ?
C01S C01P C01N 120.12(18) . . ?
C01S C01P H01U 119.9 . . ?
C00L C01Q H01X 119.6 . . ?
C01T C01Q C00L 120.84(16) . . ?
C01T C01Q H01X 119.6 . . ?
C01M C01R H01R 119.8 . . ?
C01V C01R C01M 120.46(19) . . ?
C01V C01R H01R 119.8 . . ?
C01P C01S H01Y 120.0 . . ?
C01U C01S C01P 120.06(17) . . ?
C01U C01S H01Y 120.0 . . ?
C01K C01T C01Q 120.54(17) . . ?
C01K C01T H01Z 119.7 . . ?
C01Q C01T H01Z 119.7 . . ?
C01O C01U H01 119.7 . . ?
C01S C01U C01O 120.54(17) . . ?
C01S C01U H01 119.7 . . ?
C01R C01V H01V 120.1 . . ?
C01W C01V C01R 119.80(17) . . ?
C01W C01V H01V 120.1 . . ?
C01L C01W H01W 119.9 . . ?
C01V C01W C01L 120.25(17) . . ?
C01V C01W H01W 119.9 . . ?

_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 1.413
_oxdiff_exptl_absorpt_empirical_full_min 0.638
