# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_250424_yp_4_24
_audit_block_doi                 10.5517/ccdc.csd.cc2n75wz
_database_code_depnum_ccdc_archive 'CCDC 2449771'
loop_
_audit_author_name
_audit_author_address
'Ye Peng'
;Zhejiang university of technology
China
;
_audit_update_record             
;
2025-05-09 deposited with the CCDC.	2025-09-23 downloaded from the CCDC.
;
_audit_creation_date             2025-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7221)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 N2 O2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C26.50 H21 Cl N2 O2'
_chemical_formula_weight         434.90
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.0972(3)
_cell_length_b                   11.2125(4)
_cell_length_c                   26.5891(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.605(2)
_cell_angle_gamma                90
_cell_volume                     2101.85(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.525
_cell_measurement_theta_min      2.911
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.717
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1463 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.8477.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             908
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.686
_diffrn_reflns_theta_min         2.911
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III M28'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'liquid Metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_type              'Bruker Excillum Metaljet D2+'
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3759
_reflns_number_total             4832
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4832
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.092
_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)+(0.0841P)²+0.9881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1633
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C27
 1.78 with sigma of 0.02
 Cl2-C27
 1.77 with sigma of 0.02
 Cl1-C27 = Cl2-C27
 1.771 with sigma of 0.01
 Cl1-Cl2
 2.916 with sigma of 0.03
 Cl1-Cl2
 2.92 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C27: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Cl1, Cl2, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C27(0.5) H27B(0.5) H27A(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C27(H27B,H27A)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C11(H11), C12(H12), C15(H15),
 C16(H16), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24)
6.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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
O1 O 0.9378(2) 0.64927(12) 0.64718(5) 0.0480(4) Uani 1 1 d . . . . .
O2 O 1.11434(18) 0.32248(12) 0.62158(5) 0.0370(3) Uani 1 1 d . . . . .
N1 N 0.8835(2) 0.60281(13) 0.60421(6) 0.0336(3) Uani 1 1 d . . . . .
N2 N 0.8782(2) 0.68056(14) 0.56359(6) 0.0388(4) Uani 1 1 d . . . . .
C1 C 0.7123(3) 0.47398(18) 0.45935(7) 0.0376(4) Uani 1 1 d . . . . .
H1 H 0.710616 0.525731 0.431016 0.045 Uiso 1 1 calc R U . . .
C2 C 0.6590(3) 0.3576(2) 0.45263(7) 0.0445(5) Uani 1 1 d . . . . .
H2 H 0.621012 0.328171 0.419513 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6603(3) 0.28105(18) 0.49459(7) 0.0405(5) Uani 1 1 d . . . . .
H3 H 0.620943 0.200559 0.489441 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7172(3) 0.32035(16) 0.54272(7) 0.0328(4) Uani 1 1 d . . . . .
H4 H 0.718230 0.267254 0.570596 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7744(2) 0.44020(15) 0.55072(6) 0.0281(4) Uani 1 1 d . . . . .
C6 C 0.7695(2) 0.51696(16) 0.50839(6) 0.0313(4) Uani 1 1 d . . . . .
C7 C 0.8244(3) 0.63620(17) 0.51883(7) 0.0362(4) Uani 1 1 d . . . . .
H7 H 0.821916 0.688911 0.490785 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8345(2) 0.48690(15) 0.59943(6) 0.0288(4) Uani 1 1 d . . . . .
C9 C 0.8427(2) 0.41374(15) 0.64590(6) 0.0288(4) Uani 1 1 d . . . . .
C10 C 0.9852(2) 0.32914(15) 0.65577(6) 0.0298(4) Uani 1 1 d . . . . .
C11 C 0.9907(3) 0.25549(16) 0.69907(7) 0.0325(4) Uani 1 1 d . . . . .
H11 H 1.089927 0.198916 0.706042 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8538(2) 0.26557(16) 0.73081(7) 0.0319(4) Uani 1 1 d . . . . .
H12 H 0.859528 0.215534 0.759783 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7036(2) 0.34843(15) 0.72183(6) 0.0286(4) Uani 1 1 d . . . . .
C14 C 0.7003(2) 0.42440(15) 0.67899(6) 0.0286(4) Uani 1 1 d . . . . .
C15 C 0.5513(2) 0.50949(16) 0.67133(6) 0.0307(4) Uani 1 1 d . . . . .
H15 H 0.546262 0.562116 0.643208 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4149(3) 0.51721(16) 0.70359(6) 0.0311(4) Uani 1 1 d . . . . .
H16 H 0.317219 0.575008 0.697238 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4154(2) 0.44105(15) 0.74639(6) 0.0289(4) Uani 1 1 d . . . . .
C18 C 0.5605(2) 0.35787(15) 0.75429(6) 0.0301(4) Uani 1 1 d . . . . .
H18 H 0.563619 0.305578 0.782488 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2670(2) 0.45175(15) 0.78121(7) 0.0303(4) Uani 1 1 d . . . . .
C20 C 0.1001(3) 0.51600(16) 0.76772(7) 0.0338(4) Uani 1 1 d . . . . .
H20 H 0.081603 0.554837 0.735776 0.041 Uiso 1 1 calc R U . . .
C21 C -0.0388(3) 0.52401(17) 0.80013(8) 0.0377(4) Uani 1 1 d . . . . .
H21 H -0.150608 0.568441 0.789842 0.045 Uiso 1 1 calc R U . . .
C22 C -0.0195(3) 0.46917(17) 0.84705(8) 0.0399(4) Uani 1 1 d . . . . .
C23 C 0.1477(3) 0.40545(19) 0.86076(8) 0.0438(5) Uani 1 1 d . . . . .
H23 H 0.165674 0.367197 0.892838 0.053 Uiso 1 1 calc R U . . .
C24 C 0.2875(3) 0.39667(18) 0.82887(7) 0.0386(4) Uani 1 1 d . . . . .
H24 H 0.399411 0.352595 0.839397 0.046 Uiso 1 1 calc R U . . .
C25 C -0.1728(4) 0.4771(2) 0.88163(10) 0.0581(6) Uani 1 1 d . . . . .
H25A H -0.276070 0.527680 0.866014 0.087 Uiso 1 1 calc R U . . .
H25B H -0.120405 0.511821 0.914086 0.087 Uiso 1 1 calc R U . . .
H25C H -0.221786 0.397130 0.887293 0.087 Uiso 1 1 calc R U . . .
C26 C 1.2683(3) 0.23975(18) 0.63204(7) 0.0380(4) Uani 1 1 d . . . . .
H26A H 1.351843 0.244695 0.605220 0.057 Uiso 1 1 calc R U . . .
H26B H 1.217770 0.158612 0.633369 0.057 Uiso 1 1 calc R U . . .
H26C H 1.340316 0.259482 0.664652 0.057 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2115(5) 0.0403(2) 0.51479(12) 0.1043(12) Uani 0.5 1 d D U P A -1
Cl2 Cl -0.1744(9) -0.0476(3) 0.48171(12) 0.178(3) Uani 0.5 1 d D U P A -1
C27 C 0.0129(10) 0.0297(8) 0.4672(3) 0.106(2) Uani 0.5 1 d D U P A -1
H27B H -0.029960 0.111649 0.457939 0.128 Uiso 0.5 1 calc R U P A -1
H27A H 0.056948 -0.006765 0.436716 0.128 Uiso 0.5 1 calc R U P A -1


_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
O1 N1 1.274(2) . ?
O2 C10 1.365(2) . ?
O2 C26 1.436(2) . ?
N1 N2 1.385(2) . ?
N1 C8 1.347(2) . ?
N2 C7 1.306(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.365(3) . ?
C1 C6 1.405(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.407(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(3) . ?
C5 C6 1.414(2) . ?
C5 C8 1.417(2) . ?
C6 C7 1.411(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.479(2) . ?
C9 C10 1.389(2) . ?
C9 C14 1.419(2) . ?
C10 C11 1.414(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.414(2) . ?
C13 C14 1.421(2) . ?
C13 C18 1.410(3) . ?
C14 C15 1.422(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.423(2) . ?
C17 C18 1.387(2) . ?
C17 C19 1.485(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(3) . ?
C19 C24 1.402(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C22 C23 1.397(3) . ?
C22 C25 1.506(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Cl1 C27 1.787(7) . ?
Cl2 C27 1.669(7) . ?
C27 H27B 0.9900 . ?
C27 H27A 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 O2 C26 117.44(14) . . ?
O1 N1 N2 114.83(14) . . ?
O1 N1 C8 121.81(15) . . ?
C8 N1 N2 123.36(15) . . ?
C7 N2 N1 116.73(16) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C6 119.70(18) . . ?
C6 C1 H1 120.1 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.21(18) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.26(19) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.69(17) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 118.61(16) . . ?
C4 C5 C8 122.71(16) . . ?
C6 C5 C8 118.68(16) . . ?
C1 C6 C5 120.51(17) . . ?
C1 C6 C7 123.44(17) . . ?
C7 C6 C5 116.05(16) . . ?
N2 C7 C6 125.82(16) . . ?
N2 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
N1 C8 C5 119.35(15) . . ?
N1 C8 C9 118.12(15) . . ?
C5 C8 C9 122.52(15) . . ?
C10 C9 C8 119.62(16) . . ?
C10 C9 C14 119.67(15) . . ?
C14 C9 C8 120.62(15) . . ?
O2 C10 C9 116.20(15) . . ?
O2 C10 C11 123.53(15) . . ?
C9 C10 C11 120.27(16) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.06(16) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.83(16) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 118.15(16) . . ?
C18 C13 C12 121.88(15) . . ?
C18 C13 C14 119.97(15) . . ?
C9 C14 C13 119.99(15) . . ?
C9 C14 C15 122.61(15) . . ?
C13 C14 C15 117.40(16) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.41(16) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.81(16) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C19 120.91(15) . . ?
C18 C17 C16 117.26(16) . . ?
C18 C17 C19 121.83(15) . . ?
C13 C18 H18 118.9 . . ?
C17 C18 C13 122.14(16) . . ?
C17 C18 H18 118.9 . . ?
C20 C19 C17 121.52(16) . . ?
C20 C19 C24 117.12(17) . . ?
C24 C19 C17 121.36(16) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.11(17) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.89(18) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 117.12(18) . . ?
C21 C22 C25 121.36(19) . . ?
C23 C22 C25 121.5(2) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.65(18) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.10(18) . . ?
C23 C24 H24 119.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl1 C27 H27B 108.0 . . ?
Cl1 C27 H27A 108.0 . . ?
Cl2 C27 Cl1 117.1(4) . . ?
Cl2 C27 H27B 108.0 . . ?
Cl2 C27 H27A 108.0 . . ?
H27B C27 H27A 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 N1 N2 C7 179.57(16) . . . . ?
O1 N1 C8 C5 179.73(16) . . . . ?
O1 N1 C8 C9 0.9(3) . . . . ?
O2 C10 C11 C12 -178.41(16) . . . . ?
N1 N2 C7 C6 0.7(3) . . . . ?
N1 C8 C9 C10 -107.74(19) . . . . ?
N1 C8 C9 C14 75.8(2) . . . . ?
N2 N1 C8 C5 0.1(3) . . . . ?
N2 N1 C8 C9 -178.79(16) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C1 C6 C7 N2 179.83(18) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
C2 C1 C6 C7 -179.15(18) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C3 C4 C5 C8 179.89(17) . . . . ?
C4 C5 C6 C1 -1.2(3) . . . . ?
C4 C5 C6 C7 178.70(16) . . . . ?
C4 C5 C8 N1 -178.70(16) . . . . ?
C4 C5 C8 C9 0.1(3) . . . . ?
C5 C6 C7 N2 0.0(3) . . . . ?
C5 C8 C9 C10 73.4(2) . . . . ?
C5 C8 C9 C14 -103.0(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C5 C8 N1 0.7(2) . . . . ?
C6 C5 C8 C9 179.47(15) . . . . ?
C8 N1 N2 C7 -0.8(3) . . . . ?
C8 C5 C6 C1 179.46(16) . . . . ?
C8 C5 C6 C7 -0.7(2) . . . . ?
C8 C9 C10 O2 2.1(2) . . . . ?
C8 C9 C10 C11 -177.65(15) . . . . ?
C8 C9 C14 C13 176.14(15) . . . . ?
C8 C9 C14 C15 -4.0(2) . . . . ?
C9 C10 C11 C12 1.3(3) . . . . ?
C9 C14 C15 C16 179.44(16) . . . . ?
C10 C9 C14 C13 -0.3(2) . . . . ?
C10 C9 C14 C15 179.58(16) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C11 C12 C13 C18 179.17(16) . . . . ?
C12 C13 C14 C9 1.6(2) . . . . ?
C12 C13 C14 C15 -178.25(15) . . . . ?
C12 C13 C18 C17 178.33(16) . . . . ?
C13 C14 C15 C16 -0.7(2) . . . . ?
C14 C9 C10 O2 178.55(14) . . . . ?
C14 C9 C10 C11 -1.2(2) . . . . ?
C14 C13 C18 C17 -1.0(2) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C15 C16 C17 C19 179.41(16) . . . . ?
C16 C17 C18 C13 0.4(2) . . . . ?
C16 C17 C19 C20 14.8(2) . . . . ?
C16 C17 C19 C24 -165.90(17) . . . . ?
C17 C19 C20 C21 179.03(16) . . . . ?
C17 C19 C24 C23 -179.02(18) . . . . ?
C18 C13 C14 C9 -179.07(15) . . . . ?
C18 C13 C14 C15 1.1(2) . . . . ?
C18 C17 C19 C20 -165.82(16) . . . . ?
C18 C17 C19 C24 13.5(3) . . . . ?
C19 C17 C18 C13 -179.02(15) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C19 C24 C23 0.3(3) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C20 C21 C22 C25 -179.1(2) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C22 C23 C24 C19 0.0(3) . . . . ?
C24 C19 C20 C21 -0.3(3) . . . . ?
C25 C22 C23 C24 179.1(2) . . . . ?
C26 O2 C10 C9 177.16(15) . . . . ?
C26 O2 C10 C11 -3.1(2) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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_250520_a_yp_5_7_3
_database_code_depnum_ccdc_archive 'CCDC 2452804'
loop_
_audit_author_name
_audit_author_address
'Ye Peng'
;Zhejiang university of technology
China
;
_audit_update_record             
;
2025-05-21 deposited with the CCDC.	2025-09-23 downloaded from the CCDC.
;
_audit_creation_date             2025-05-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H14 Br N O2'
_chemical_formula_sum            'C20 H14 Br N O2'
_chemical_formula_weight         380.23
_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 0.0137 0.0067 '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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2233(14)
_cell_length_b                   11.7085(13)
_cell_length_c                   13.3937(16)
_cell_angle_alpha                80.666(4)
_cell_angle_beta                 79.269(5)
_cell_angle_gamma                69.516(5)
_cell_volume                     1610.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5778
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.711
_cell_measurement_theta_min      3.526
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1398 before and 0.0746 after correction.
The Ratio of minimum to maximum transmission is 0.8260.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17702
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.902
_diffrn_reflns_theta_min         3.525
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III M28'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'liquid Metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_type              'Bruker Excillum Metaljet D2+'
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4413
_reflns_number_total             5733
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.064
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0979
_refine_ls_restrained_S_all      1.084
_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)+(0.1689P)²+14.1656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3014
_refine_ls_wR_factor_ref         0.3096
_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:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28),
  C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C40(H40A,H40B,H40C)
;
_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
Br1 Br 0.61754(11) 0.81955(9) 0.73037(8) 0.0437(4) Uani 1 1 d . . . . .
O1 O 0.9955(6) 0.2310(5) 0.7763(4) 0.0297(13) Uani 1 1 d . . . . .
O2 O 0.9842(7) 0.3452(6) 1.0212(5) 0.0398(16) Uani 1 1 d . . . . .
N1 N 0.9073(6) 0.3363(6) 0.7919(5) 0.0229(14) Uani 1 1 d . . . . .
C1 C 0.6356(8) 0.6866(7) 0.8351(7) 0.0276(18) Uani 1 1 d . . . . .
C2 C 0.5614(9) 0.7087(8) 0.9299(7) 0.0335(19) Uani 1 1 d . . . . .
H2 H 0.500587 0.787422 0.940808 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5785(9) 0.6108(8) 1.0102(7) 0.0342(19) Uani 1 1 d . . . . .
H3 H 0.529389 0.624647 1.075724 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6637(9) 0.4984(8) 0.9943(6) 0.0292(18) Uani 1 1 d . . . . .
H4 H 0.672336 0.434347 1.048754 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7406(7) 0.4736(7) 0.8983(6) 0.0228(16) Uani 1 1 d . . . . .
C6 C 0.7261(8) 0.5705(7) 0.8163(6) 0.0235(16) Uani 1 1 d . . . . .
C7 C 0.8058(8) 0.5430(8) 0.7222(6) 0.0281(18) Uani 1 1 d . . . . .
H7 H 0.799440 0.604932 0.666070 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8909(8) 0.4295(8) 0.7116(6) 0.0280(18) Uani 1 1 d . . . . .
H8 H 0.941254 0.412636 0.646976 0.034 Uiso 1 1 calc R U . . .
C9 C 0.8325(8) 0.3567(7) 0.8834(6) 0.0220(16) Uani 1 1 d . . . . .
C10 C 0.8593(8) 0.2528(7) 0.9670(6) 0.0239(16) Uani 1 1 d . . . . .
C11 C 0.9343(9) 0.2520(8) 1.0363(7) 0.0297(18) Uani 1 1 d . . . . .
C12 C 0.9615(9) 0.1554(8) 1.1171(6) 0.0310(19) Uani 1 1 d . . . . .
H12 H 1.016834 0.153579 1.163490 0.037 Uiso 1 1 calc R U . . .
C13 C 0.9076(9) 0.0651(8) 1.1274(7) 0.0317(19) Uani 1 1 d . . . . .
H13 H 0.922657 0.002971 1.183276 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8287(8) 0.0624(8) 1.0556(6) 0.0266(17) Uani 1 1 d . . . . .
C15 C 0.8036(7) 0.1582(7) 0.9755(6) 0.0241(16) Uani 1 1 d . . . . .
C16 C 0.7258(8) 0.1543(8) 0.9032(6) 0.0244(16) Uani 1 1 d . . . . .
H16 H 0.707214 0.217008 0.848033 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6791(9) 0.0601(8) 0.9144(7) 0.034(2) Uani 1 1 d . . . . .
H17 H 0.630103 0.056363 0.865003 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7009(10) -0.0326(9) 0.9969(7) 0.038(2) Uani 1 1 d . . . . .
H18 H 0.666383 -0.097238 1.003028 0.046 Uiso 1 1 calc R U . . .
C19 C 0.7715(10) -0.0290(8) 1.0679(7) 0.035(2) Uani 1 1 d . . . . .
H19 H 0.782042 -0.088415 1.125817 0.042 Uiso 1 1 calc R U . . .
C20 C 1.0606(12) 0.3503(10) 1.0931(9) 0.051(3) Uani 1 1 d . . . . .
H20A H 1.089525 0.421584 1.072681 0.077 Uiso 1 1 calc R U . . .
H20B H 1.135347 0.275336 1.095074 0.077 Uiso 1 1 calc R U . . .
H20C H 1.009359 0.357410 1.160965 0.077 Uiso 1 1 calc R U . . .
Br2 Br 1.01815(10) -0.27615(9) 0.55343(9) 0.0463(4) Uani 1 1 d . . . . .
O3 O 0.7136(6) 0.2991(5) 0.6677(4) 0.0298(13) Uani 1 1 d . . . . .
O4 O 0.6647(6) 0.3031(6) 0.3767(4) 0.0350(14) Uani 1 1 d . . . . .
N2 N 0.7491(6) 0.1947(6) 0.6303(5) 0.0227(14) Uani 1 1 d . . . . .
C21 C 0.8705(8) -0.1479(8) 0.5141(7) 0.034(2) Uani 1 1 d . . . . .
C22 C 0.8032(10) -0.1681(10) 0.4488(9) 0.046(3) Uani 1 1 d . . . . .
H22 H 0.830299 -0.245462 0.422924 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6923(10) -0.0740(10) 0.4189(9) 0.047(3) Uani 1 1 d . . . . .
H23 H 0.646697 -0.087919 0.371537 0.056 Uiso 1 1 calc R U . . .
C24 C 0.6501(9) 0.0372(9) 0.4577(8) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.574529 0.099426 0.438824 0.047 Uiso 1 1 calc R U . . .
C25 C 0.7217(8) 0.0582(8) 0.5273(7) 0.0280(17) Uani 1 1 d . . . . .
C26 C 0.8348(8) -0.0349(8) 0.5548(6) 0.0281(17) Uani 1 1 d . . . . .
C27 C 0.9042(8) -0.0066(8) 0.6205(6) 0.0269(17) Uani 1 1 d . . . . .
H27 H 0.980929 -0.066329 0.640105 0.032 Uiso 1 1 calc R U . . .
C28 C 0.8617(9) 0.1041(8) 0.6549(7) 0.0313(19) Uani 1 1 d . . . . .
H28 H 0.910406 0.121243 0.697855 0.038 Uiso 1 1 calc R U . . .
C29 C 0.6788(8) 0.1752(8) 0.5664(6) 0.0251(16) Uani 1 1 d . . . . .
C30 C 0.5600(8) 0.2737(7) 0.5415(6) 0.0243(16) Uani 1 1 d . . . . .
C31 C 0.5534(8) 0.3368(8) 0.4450(6) 0.0260(17) Uani 1 1 d . . . . .
C32 C 0.4392(8) 0.4306(8) 0.4215(6) 0.0270(17) Uani 1 1 d . . . . .
H32 H 0.435532 0.473655 0.354966 0.032 Uiso 1 1 calc R U . . .
C33 C 0.3366(8) 0.4583(8) 0.4933(6) 0.0272(17) Uani 1 1 d . . . . .
H33 H 0.260677 0.521756 0.476511 0.033 Uiso 1 1 calc R U . . .
C34 C 0.3363(8) 0.3972(8) 0.5930(6) 0.0266(17) Uani 1 1 d . . . . .
C35 C 0.4511(8) 0.3045(7) 0.6185(6) 0.0226(16) Uani 1 1 d . . . . .
C36 C 0.4503(8) 0.2445(8) 0.7192(6) 0.0266(17) Uani 1 1 d . . . . .
H36 H 0.525882 0.181687 0.737441 0.032 Uiso 1 1 calc R U . . .
C37 C 0.3438(10) 0.2744(9) 0.7905(6) 0.034(2) Uani 1 1 d . . . . .
H37 H 0.346977 0.233229 0.857700 0.041 Uiso 1 1 calc R U . . .
C38 C 0.2288(10) 0.3656(9) 0.7663(7) 0.038(2) Uani 1 1 d . . . . .
H38 H 0.154615 0.385200 0.816271 0.046 Uiso 1 1 calc R U . . .
C39 C 0.2257(9) 0.4258(8) 0.6691(8) 0.036(2) Uani 1 1 d . . . . .
H39 H 0.148596 0.487503 0.652355 0.043 Uiso 1 1 calc R U . . .
C40 C 0.6554(10) 0.3507(10) 0.2714(6) 0.041(2) Uani 1 1 d . . . . .
H40A H 0.740683 0.323745 0.230901 0.062 Uiso 1 1 calc R U . . .
H40B H 0.622073 0.440454 0.265876 0.062 Uiso 1 1 calc R U . . .
H40C H 0.597153 0.320224 0.245627 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.900(8) . ?
O1 N1 1.302(9) . ?
O2 C11 1.363(10) . ?
O2 C20 1.424(11) . ?
N1 C8 1.392(11) . ?
N1 C9 1.354(11) . ?
C1 C2 1.391(13) . ?
C1 C6 1.411(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.426(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.351(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.420(12) . ?
C5 C6 1.432(11) . ?
C5 C9 1.415(11) . ?
C6 C7 1.416(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.349(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.501(11) . ?
C10 C11 1.362(12) . ?
C10 C15 1.430(11) . ?
C11 C12 1.424(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.433(12) . ?
C14 C15 1.411(12) . ?
C14 C19 1.403(12) . ?
C15 C16 1.436(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.354(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.409(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.360(13) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Br2 C21 1.899(9) . ?
O3 N2 1.299(9) . ?
O4 C31 1.378(10) . ?
O4 C40 1.439(10) . ?
N2 C28 1.391(11) . ?
N2 C29 1.360(10) . ?
C21 C22 1.352(15) . ?
C21 C26 1.411(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.416(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.438(12) . ?
C25 C26 1.417(12) . ?
C25 C29 1.434(12) . ?
C26 C27 1.422(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.341(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.478(11) . ?
C30 C31 1.382(11) . ?
C30 C35 1.424(12) . ?
C31 C32 1.415(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.336(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.408(12) . ?
C34 C35 1.421(12) . ?
C34 C39 1.429(13) . ?
C35 C36 1.417(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.362(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.411(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(14) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C11 O2 C20 118.4(7) . . ?
O1 N1 C8 118.3(7) . . ?
O1 N1 C9 121.9(6) . . ?
C9 N1 C8 119.8(7) . . ?
C2 C1 Br1 118.2(6) . . ?
C2 C1 C6 122.0(8) . . ?
C6 C1 Br1 119.8(6) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(8) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(9) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.7(8) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.7(8) . . ?
C9 C5 C4 121.2(7) . . ?
C9 C5 C6 120.0(7) . . ?
C1 C6 C5 118.2(7) . . ?
C1 C6 C7 124.6(7) . . ?
C7 C6 C5 117.2(7) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(8) . . ?
C8 C7 H7 119.8 . . ?
N1 C8 H8 118.8 . . ?
C7 C8 N1 122.3(8) . . ?
C7 C8 H8 118.8 . . ?
N1 C9 C5 120.1(7) . . ?
N1 C9 C10 116.5(7) . . ?
C5 C9 C10 123.2(7) . . ?
C11 C10 C9 118.9(7) . . ?
C11 C10 C15 120.6(7) . . ?
C15 C10 C9 120.5(7) . . ?
O2 C11 C12 123.0(8) . . ?
C10 C11 O2 116.3(7) . . ?
C10 C11 C12 120.6(8) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(7) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.3(8) . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 118.3(7) . . ?
C19 C14 C13 121.1(8) . . ?
C19 C14 C15 120.5(8) . . ?
C10 C15 C16 122.5(7) . . ?
C14 C15 C10 119.4(7) . . ?
C14 C15 C16 118.0(7) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.3(7) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 122.1(8) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(8) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(8) . . ?
C18 C19 H19 119.9 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C31 O4 C40 116.9(7) . . ?
O3 N2 C28 118.9(7) . . ?
O3 N2 C29 120.6(7) . . ?
C29 N2 C28 120.5(7) . . ?
C22 C21 Br2 119.1(7) . . ?
C22 C21 C26 122.4(9) . . ?
C26 C21 Br2 118.4(7) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(9) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(9) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(9) . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 120.1(8) . . ?
C26 C25 C29 120.8(8) . . ?
C29 C25 C24 119.1(8) . . ?
C21 C26 C25 117.6(8) . . ?
C21 C26 C27 125.0(8) . . ?
C25 C26 C27 117.4(8) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(8) . . ?
C28 C27 H27 119.9 . . ?
N2 C28 H28 118.7 . . ?
C27 C28 N2 122.7(8) . . ?
C27 C28 H28 118.7 . . ?
N2 C29 C25 118.5(7) . . ?
N2 C29 C30 119.1(7) . . ?
C25 C29 C30 122.5(7) . . ?
C31 C30 C29 121.0(8) . . ?
C31 C30 C35 119.6(7) . . ?
C35 C30 C29 119.4(7) . . ?
O4 C31 C30 115.4(7) . . ?
O4 C31 C32 123.9(7) . . ?
C30 C31 C32 120.7(8) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(7) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 118.7 . . ?
C32 C33 C34 122.7(8) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 C35 118.4(8) . . ?
C33 C34 C39 122.5(8) . . ?
C35 C34 C39 119.1(8) . . ?
C34 C35 C30 118.9(7) . . ?
C36 C35 C30 123.1(7) . . ?
C36 C35 C34 118.0(8) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.7(8) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.1(8) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(9) . . ?
C39 C38 H38 120.5 . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.2(9) . . ?
C38 C39 H39 119.4 . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C1 C2 C3 -177.2(6) . . . . ?
Br1 C1 C6 C5 177.6(5) . . . . ?
Br1 C1 C6 C7 -1.3(10) . . . . ?
O1 N1 C8 C7 -177.0(7) . . . . ?
O1 N1 C9 C5 177.9(6) . . . . ?
O1 N1 C9 C10 2.0(10) . . . . ?
O2 C11 C12 C13 179.9(9) . . . . ?
N1 C9 C10 C11 97.3(9) . . . . ?
N1 C9 C10 C15 -84.6(9) . . . . ?
C1 C2 C3 C4 -0.9(13) . . . . ?
C1 C6 C7 C8 179.2(7) . . . . ?
C2 C1 C6 C5 0.0(11) . . . . ?
C2 C1 C6 C7 -178.8(8) . . . . ?
C2 C3 C4 C5 1.0(13) . . . . ?
C3 C4 C5 C6 -0.5(12) . . . . ?
C3 C4 C5 C9 177.9(8) . . . . ?
C4 C5 C6 C1 0.0(10) . . . . ?
C4 C5 C6 C7 179.0(7) . . . . ?
C4 C5 C9 N1 -178.1(7) . . . . ?
C4 C5 C9 C10 -2.4(11) . . . . ?
C5 C6 C7 C8 0.3(11) . . . . ?
C5 C9 C10 C11 -78.5(10) . . . . ?
C5 C9 C10 C15 99.6(9) . . . . ?
C6 C1 C2 C3 0.4(12) . . . . ?
C6 C5 C9 N1 0.4(10) . . . . ?
C6 C5 C9 C10 176.1(7) . . . . ?
C6 C7 C8 N1 -2.1(12) . . . . ?
C8 N1 C9 C5 -2.1(10) . . . . ?
C8 N1 C9 C10 -178.0(7) . . . . ?
C9 N1 C8 C7 3.0(11) . . . . ?
C9 C5 C6 C1 -178.5(7) . . . . ?
C9 C5 C6 C7 0.5(10) . . . . ?
C9 C10 C11 O2 -2.6(12) . . . . ?
C9 C10 C11 C12 179.7(8) . . . . ?
C9 C10 C15 C14 -179.1(7) . . . . ?
C9 C10 C15 C16 3.1(12) . . . . ?
C10 C11 C12 C13 -2.6(14) . . . . ?
C10 C15 C16 C17 178.1(8) . . . . ?
C11 C10 C15 C14 -1.1(12) . . . . ?
C11 C10 C15 C16 -178.9(8) . . . . ?
C11 C12 C13 C14 3.0(14) . . . . ?
C12 C13 C14 C15 -2.4(13) . . . . ?
C12 C13 C14 C19 -178.6(9) . . . . ?
C13 C14 C15 C10 1.4(12) . . . . ?
C13 C14 C15 C16 179.3(8) . . . . ?
C13 C14 C19 C18 -177.6(9) . . . . ?
C14 C15 C16 C17 0.3(12) . . . . ?
C15 C10 C11 O2 179.3(8) . . . . ?
C15 C10 C11 C12 1.7(13) . . . . ?
C15 C14 C19 C18 6.3(14) . . . . ?
C15 C16 C17 C18 2.1(14) . . . . ?
C16 C17 C18 C19 -0.4(16) . . . . ?
C17 C18 C19 C14 -3.8(15) . . . . ?
C19 C14 C15 C10 177.6(8) . . . . ?
C19 C14 C15 C16 -4.5(12) . . . . ?
C20 O2 C11 C10 178.4(9) . . . . ?
C20 O2 C11 C12 -4.0(14) . . . . ?
Br2 C21 C22 C23 179.6(8) . . . . ?
Br2 C21 C26 C25 -177.9(6) . . . . ?
Br2 C21 C26 C27 2.9(12) . . . . ?
O3 N2 C28 C27 179.2(8) . . . . ?
O3 N2 C29 C25 -179.8(7) . . . . ?
O3 N2 C29 C30 -1.0(11) . . . . ?
O4 C31 C32 C33 -178.9(7) . . . . ?
N2 C29 C30 C31 109.6(9) . . . . ?
N2 C29 C30 C35 -69.8(10) . . . . ?
C21 C22 C23 C24 -1.7(17) . . . . ?
C21 C26 C27 C28 180.0(8) . . . . ?
C22 C21 C26 C25 1.8(13) . . . . ?
C22 C21 C26 C27 -177.5(9) . . . . ?
C22 C23 C24 C25 1.6(16) . . . . ?
C23 C24 C25 C26 0.3(14) . . . . ?
C23 C24 C25 C29 178.9(9) . . . . ?
C24 C25 C26 C21 -1.9(12) . . . . ?
C24 C25 C26 C27 177.4(8) . . . . ?
C24 C25 C29 N2 -178.5(8) . . . . ?
C24 C25 C29 C30 2.8(13) . . . . ?
C25 C26 C27 C28 0.7(12) . . . . ?
C25 C29 C30 C31 -71.7(11) . . . . ?
C25 C29 C30 C35 108.9(9) . . . . ?
C26 C21 C22 C23 -0.1(15) . . . . ?
C26 C25 C29 N2 0.1(12) . . . . ?
C26 C25 C29 C30 -178.6(7) . . . . ?
C26 C27 C28 N2 1.0(13) . . . . ?
C28 N2 C29 C25 1.5(11) . . . . ?
C28 N2 C29 C30 -179.8(7) . . . . ?
C29 N2 C28 C27 -2.1(12) . . . . ?
C29 C25 C26 C21 179.4(8) . . . . ?
C29 C25 C26 C27 -1.2(12) . . . . ?
C29 C30 C31 O4 -1.4(11) . . . . ?
C29 C30 C31 C32 179.7(7) . . . . ?
C29 C30 C35 C34 -178.4(7) . . . . ?
C29 C30 C35 C36 -0.4(11) . . . . ?
C30 C31 C32 C33 -0.1(12) . . . . ?
C30 C35 C36 C37 -178.6(8) . . . . ?
C31 C30 C35 C34 2.2(11) . . . . ?
C31 C30 C35 C36 -179.8(7) . . . . ?
C31 C32 C33 C34 -0.3(12) . . . . ?
C32 C33 C34 C35 1.6(12) . . . . ?
C32 C33 C34 C39 -179.0(8) . . . . ?
C33 C34 C35 C30 -2.5(11) . . . . ?
C33 C34 C35 C36 179.4(7) . . . . ?
C33 C34 C39 C38 -179.2(8) . . . . ?
C34 C35 C36 C37 -0.6(12) . . . . ?
C35 C30 C31 O4 178.0(7) . . . . ?
C35 C30 C31 C32 -0.9(12) . . . . ?
C35 C34 C39 C38 0.2(13) . . . . ?
C35 C36 C37 C38 1.1(13) . . . . ?
C36 C37 C38 C39 -0.8(14) . . . . ?
C37 C38 C39 C34 0.2(14) . . . . ?
C39 C34 C35 C30 178.1(7) . . . . ?
C39 C34 C35 C36 0.0(11) . . . . ?
C40 O4 C31 C30 169.3(8) . . . . ?
C40 O4 C31 C32 -11.8(12) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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_250325_yp_complex_a
_database_code_depnum_ccdc_archive 'CCDC 2434514'
loop_
_audit_author_name
_audit_author_address
'Ye Peng'
;Zhejiang university of technology
China
;
_audit_update_record             
;
2025-03-27 deposited with the CCDC.	2025-09-23 downloaded from the CCDC.
;
_audit_creation_date             2025-03-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H37 I O2 P2 Pd, C H Cl3'
_chemical_formula_sum            'C48 H38 Cl3 I O2 P2 Pd'
_chemical_formula_weight         1048.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1869(4)
_cell_length_b                   19.7299(5)
_cell_length_c                   15.3235(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.2920(10)
_cell_angle_gamma                90
_cell_volume                     4289.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      28.267
_cell_measurement_theta_min      2.208
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0732 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.9331.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61663
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         2.064
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Ius3.0'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Ius X-ray source'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              Ius
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8951
_reflns_number_total             10658
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         10658
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+8.5237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0678
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-C48 \\sim Cl2A-C48
 with sigma of 0.02
 Cl3-C48 \\sim Cl3A-C48
 with sigma of 0.02
 Cl1-C48 \\sim Cl1A-C48
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C48 \\sim Cl1 \\sim Cl2 \\sim Cl3 \\sim Cl1A \\sim Cl2A \\sim Cl3A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(H48A)=Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=1-FVAR(1)
 Sof(H48)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C48(H48), C48(H48A)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C45(H45), C46(H46)
5.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C)
;
_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
I1 I 0.68423(2) 0.33237(2) 0.60388(2) 0.02484(5) Uani 1 1 d . . . . .
Pd1 Pd 0.77910(2) 0.40490(2) 0.72093(2) 0.01543(5) Uani 1 1 d . . . . .
P1 P 0.64203(5) 0.47325(4) 0.73722(5) 0.01722(15) Uani 1 1 d . . . . .
P2 P 0.87161(5) 0.45113(4) 0.82992(5) 0.01660(15) Uani 1 1 d . . . . .
O1 O 0.77411(14) 0.57899(10) 0.75649(14) 0.0214(4) Uani 1 1 d . . . . .
O2 O 0.81313(15) 0.27519(11) 0.81081(14) 0.0267(5) Uani 1 1 d . . . . .
C1 C 0.6117(2) 0.52340(15) 0.6408(2) 0.0206(6) Uani 1 1 d . . . . .
C2 C 0.6673(2) 0.51933(16) 0.5662(2) 0.0260(7) Uani 1 1 d . . . . .
H2 H 0.721072 0.490650 0.565700 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6442(3) 0.55710(18) 0.4927(2) 0.0333(8) Uani 1 1 d . . . . .
H3 H 0.682905 0.554685 0.442350 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5652(3) 0.59821(18) 0.4922(2) 0.0341(8) Uani 1 1 d . . . . .
H4 H 0.548370 0.622624 0.440963 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5110(2) 0.60361(16) 0.5660(2) 0.0290(7) Uani 1 1 d . . . . .
H5 H 0.457172 0.632220 0.566009 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5348(2) 0.56742(15) 0.6406(2) 0.0231(6) Uani 1 1 d . . . . .
H6 H 0.498332 0.572682 0.691987 0.028 Uiso 1 1 calc R U . . .
C7 C 0.5387(2) 0.42102(14) 0.76148(19) 0.0189(6) Uani 1 1 d . . . . .
C8 C 0.5530(2) 0.36383(16) 0.8128(2) 0.0272(7) Uani 1 1 d . . . . .
H8 H 0.615182 0.352666 0.831184 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4786(2) 0.32262(17) 0.8378(2) 0.0309(8) Uani 1 1 d . . . . .
H9 H 0.489678 0.284428 0.874201 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3883(2) 0.33744(18) 0.8095(2) 0.0316(8) Uani 1 1 d . . . . .
H10 H 0.336982 0.309404 0.826159 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3731(2) 0.39320(18) 0.7570(2) 0.0335(8) Uani 1 1 d . . . . .
H11 H 0.311201 0.403143 0.736949 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4475(2) 0.43497(17) 0.7332(2) 0.0271(7) Uani 1 1 d . . . . .
H12 H 0.435971 0.473364 0.697290 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6357(2) 0.53805(14) 0.82237(19) 0.0188(6) Uani 1 1 d . . . . .
C14 C 0.5672(2) 0.54209(16) 0.8870(2) 0.0234(6) Uani 1 1 d . . . . .
H14 H 0.518204 0.509306 0.889119 0.028 Uiso 1 1 calc R U . . .
C15 C 0.5702(2) 0.59376(17) 0.9483(2) 0.0286(7) Uani 1 1 d . . . . .
H15 H 0.523993 0.595862 0.992842 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6407(2) 0.64240(17) 0.9445(2) 0.0287(7) Uani 1 1 d . . . . .
H16 H 0.641357 0.678370 0.985747 0.034 Uiso 1 1 calc R U . . .
C17 C 0.7095(2) 0.63912(16) 0.8819(2) 0.0251(7) Uani 1 1 d . . . . .
H17 H 0.757827 0.672371 0.879550 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7070(2) 0.58649(15) 0.82231(19) 0.0192(6) Uani 1 1 d . . . . .
C19 C 0.8679(2) 0.59009(15) 0.78123(19) 0.0207(6) Uani 1 1 d . . . . .
C20 C 0.9050(2) 0.65420(16) 0.7696(2) 0.0267(7) Uani 1 1 d . . . . .
H20 H 0.867450 0.689343 0.745233 0.032 Uiso 1 1 calc R U . . .
C21 C 0.9976(2) 0.66671(18) 0.7938(2) 0.0300(7) Uani 1 1 d . . . . .
H21 H 1.023718 0.710623 0.786134 0.036 Uiso 1 1 calc R U . . .
C22 C 1.0518(2) 0.61534(17) 0.8290(2) 0.0274(7) Uani 1 1 d . . . . .
H22 H 1.115203 0.624147 0.845760 0.033 Uiso 1 1 calc R U . . .
C23 C 1.0145(2) 0.55101(16) 0.8401(2) 0.0222(6) Uani 1 1 d . . . . .
H23 H 1.052618 0.516267 0.864644 0.027 Uiso 1 1 calc R U . . .
C24 C 0.9213(2) 0.53639(15) 0.81564(19) 0.0188(6) Uani 1 1 d . . . . .
C25 C 0.97440(19) 0.40054(15) 0.86258(19) 0.0186(6) Uani 1 1 d . . . . .
C26 C 0.9770(2) 0.36615(16) 0.9417(2) 0.0241(7) Uani 1 1 d . . . . .
H26 H 0.927273 0.371948 0.982404 0.029 Uiso 1 1 calc R U . . .
C27 C 1.0521(2) 0.32316(17) 0.9618(2) 0.0314(8) Uani 1 1 d . . . . .
H27 H 1.053583 0.300125 1.016210 0.038 Uiso 1 1 calc R U . . .
C28 C 1.1242(2) 0.31395(17) 0.9032(2) 0.0321(8) Uani 1 1 d . . . . .
H28 H 1.174869 0.284247 0.916728 0.039 Uiso 1 1 calc R U . . .
C29 C 1.1223(2) 0.34825(17) 0.8244(2) 0.0289(7) Uani 1 1 d . . . . .
H29 H 1.171793 0.341772 0.783792 0.035 Uiso 1 1 calc R U . . .
C30 C 1.0489(2) 0.39189(16) 0.8043(2) 0.0231(6) Uani 1 1 d . . . . .
H30 H 1.049204 0.416048 0.750643 0.028 Uiso 1 1 calc R U . . .
C31 C 0.8047(2) 0.45580(15) 0.93122(19) 0.0180(6) Uani 1 1 d . . . . .
C32 C 0.8100(2) 0.51037(16) 0.98874(19) 0.0213(6) Uani 1 1 d . . . . .
H32 H 0.850037 0.547697 0.976198 0.026 Uiso 1 1 calc R U . . .
C33 C 0.7566(2) 0.51005(18) 1.0645(2) 0.0287(7) Uani 1 1 d . . . . .
H33 H 0.759290 0.547752 1.103008 0.034 Uiso 1 1 calc R U . . .
C34 C 0.7001(2) 0.45577(18) 1.0843(2) 0.0303(8) Uani 1 1 d . . . . .
H34 H 0.664194 0.455892 1.136429 0.036 Uiso 1 1 calc R U . . .
C35 C 0.6954(2) 0.40083(18) 1.0282(2) 0.0292(7) Uani 1 1 d . . . . .
H35 H 0.656584 0.363142 1.041915 0.035 Uiso 1 1 calc R U . . .
C36 C 0.7474(2) 0.40093(16) 0.9521(2) 0.0231(6) Uani 1 1 d . . . . .
H36 H 0.744053 0.363180 0.913736 0.028 Uiso 1 1 calc R U . . .
C37 C 0.9610(2) 0.40213(17) 0.5796(2) 0.0286(7) Uani 1 1 d . . . . .
H37 H 0.915625 0.437246 0.585465 0.034 Uiso 1 1 calc R U . . .
C38 C 1.0310(3) 0.40909(19) 0.5201(3) 0.0394(9) Uani 1 1 d . . . . .
H38 H 1.034015 0.448917 0.485396 0.047 Uiso 1 1 calc R U . . .
C39 C 1.0992(3) 0.3578(2) 0.5093(3) 0.0468(10) Uani 1 1 d . . . . .
H39 H 1.147766 0.362929 0.467376 0.056 Uiso 1 1 calc R U . . .
C40 C 1.0949(3) 0.30097(19) 0.5593(3) 0.0385(9) Uani 1 1 d . . . . .
H40 H 1.140883 0.266519 0.551728 0.046 Uiso 1 1 calc R U . . .
C41 C 1.0237(2) 0.29194(16) 0.6223(2) 0.0260(7) Uani 1 1 d . . . . .
C42 C 0.9538(2) 0.34369(15) 0.6333(2) 0.0215(6) Uani 1 1 d . . . . .
C43 C 0.8839(2) 0.33641(15) 0.69868(19) 0.0189(6) Uani 1 1 d . . . . .
C44 C 0.8841(2) 0.27905(15) 0.7494(2) 0.0211(6) Uani 1 1 d . . . . .
C45 C 0.9523(2) 0.22783(15) 0.7397(2) 0.0252(7) Uani 1 1 d . . . . .
H45 H 0.951334 0.188976 0.776340 0.030 Uiso 1 1 calc R U . . .
C46 C 1.0201(2) 0.23462(17) 0.6770(2) 0.0297(7) Uani 1 1 d . . . . .
H46 H 1.065776 0.199832 0.670134 0.036 Uiso 1 1 calc R U . . .
C47 C 0.8190(3) 0.22263(17) 0.8748(2) 0.0339(8) Uani 1 1 d . . . . .
H47A H 0.813016 0.178437 0.846094 0.051 Uiso 1 1 calc R U . . .
H47B H 0.767985 0.228132 0.917119 0.051 Uiso 1 1 calc R U . . .
H47C H 0.879893 0.225285 0.905018 0.051 Uiso 1 1 calc R U . . .
C48 C 0.7734(3) 0.3875(2) 0.3803(3) 0.0445(10) Uani 1 1 d D U . . .
H48 H 0.735187 0.390515 0.434792 0.053 Uiso 0.67(2) 1 calc R U P A 1
H48A H 0.736758 0.393284 0.435346 0.053 Uiso 0.33(2) 1 calc R U P A 2
Cl1 Cl 0.8319(4) 0.46566(19) 0.3671(5) 0.0612(11) Uani 0.67(2) 1 d D U P A 1
Cl2 Cl 0.8576(3) 0.32383(16) 0.3961(4) 0.0452(9) Uani 0.67(2) 1 d D U P A 1
Cl3 Cl 0.6973(6) 0.3666(6) 0.2957(5) 0.083(2) Uani 0.67(2) 1 d D U P A 1
Cl1A Cl 0.8004(13) 0.4673(4) 0.3325(13) 0.075(4) Uani 0.33(2) 1 d D U P A 2
Cl2A Cl 0.8695(10) 0.3373(10) 0.3970(8) 0.084(3) Uani 0.33(2) 1 d D U P A 2
Cl3A Cl 0.7033(12) 0.3478(6) 0.2975(10) 0.062(3) Uani 0.33(2) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Pd1 2.6554(3) . ?
Pd1 P1 2.3806(8) . ?
Pd1 P2 2.3068(8) . ?
Pd1 C43 2.040(3) . ?
P1 C1 1.828(3) . ?
P1 C7 1.831(3) . ?
P1 C13 1.829(3) . ?
P2 C24 1.837(3) . ?
P2 C25 1.835(3) . ?
P2 C31 1.826(3) . ?
O1 C18 1.399(3) . ?
O1 C19 1.398(3) . ?
O2 C44 1.383(4) . ?
O2 C47 1.429(4) . ?
C1 C2 1.394(4) . ?
C1 C6 1.395(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(4) . ?
C7 C12 1.390(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(4) . ?
C13 C18 1.391(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C19 C20 1.382(4) . ?
C19 C24 1.404(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(4) . ?
C25 C26 1.390(4) . ?
C25 C30 1.398(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(4) . ?
C31 C36 1.392(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.359(5) . ?
C37 C42 1.421(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.410(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.360(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.412(5) . ?
C41 C42 1.433(4) . ?
C41 C46 1.408(5) . ?
C42 C43 1.420(4) . ?
C43 C44 1.373(4) . ?
C44 C45 1.408(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(5) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 H48A 1.0000 . ?
C48 Cl1 1.764(6) . ?
C48 Cl2 1.749(5) . ?
C48 Cl3 1.732(7) . ?
C48 Cl1A 1.779(11) . ?
C48 Cl2A 1.702(10) . ?
C48 Cl3A 1.789(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 I1 87.98(2) . . ?
P2 Pd1 I1 170.61(2) . . ?
P2 Pd1 P1 99.33(3) . . ?
C43 Pd1 I1 84.12(8) . . ?
C43 Pd1 P1 171.74(8) . . ?
C43 Pd1 P2 88.30(8) . . ?
C1 P1 Pd1 114.26(10) . . ?
C1 P1 C7 106.47(14) . . ?
C1 P1 C13 100.72(13) . . ?
C7 P1 Pd1 110.94(10) . . ?
C13 P1 Pd1 120.92(10) . . ?
C13 P1 C7 101.91(13) . . ?
C24 P2 Pd1 119.54(10) . . ?
C25 P2 Pd1 115.52(10) . . ?
C25 P2 C24 103.04(13) . . ?
C31 P2 Pd1 109.83(10) . . ?
C31 P2 C24 104.86(13) . . ?
C31 P2 C25 102.20(13) . . ?
C19 O1 C18 116.0(2) . . ?
C44 O2 C47 117.8(2) . . ?
C2 C1 P1 120.0(2) . . ?
C2 C1 C6 118.7(3) . . ?
C6 C1 P1 121.3(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 P1 117.2(2) . . ?
C8 C7 C12 118.0(3) . . ?
C12 C7 P1 124.7(2) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 P1 125.7(2) . . ?
C18 C13 P1 116.2(2) . . ?
C18 C13 C14 118.1(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.7(3) . . ?
C18 C17 H17 120.6 . . ?
C13 C18 O1 115.2(3) . . ?
C17 C18 O1 122.7(3) . . ?
C17 C18 C13 122.1(3) . . ?
O1 C19 C24 119.6(3) . . ?
C20 C19 O1 118.1(3) . . ?
C20 C19 C24 122.2(3) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.1(3) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 P2 121.9(2) . . ?
C23 C24 P2 121.2(2) . . ?
C23 C24 C19 116.8(3) . . ?
C26 C25 P2 121.4(2) . . ?
C26 C25 C30 118.8(3) . . ?
C30 C25 P2 119.6(2) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C32 C31 P2 123.4(2) . . ?
C36 C31 P2 117.6(2) . . ?
C36 C31 C32 119.0(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C38 C37 H37 119.1 . . ?
C38 C37 C42 121.7(3) . . ?
C42 C37 H37 119.1 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.7(3) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.6(3) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 C42 119.2(3) . . ?
C46 C41 C40 122.4(3) . . ?
C46 C41 C42 118.4(3) . . ?
C37 C42 C41 117.3(3) . . ?
C43 C42 C37 122.9(3) . . ?
C43 C42 C41 119.8(3) . . ?
C42 C43 Pd1 124.3(2) . . ?
C44 C43 Pd1 116.8(2) . . ?
C44 C43 C42 118.9(3) . . ?
O2 C44 C45 122.3(3) . . ?
C43 C44 O2 115.6(3) . . ?
C43 C44 C45 122.1(3) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.3(3) . . ?
C46 C45 H45 120.4 . . ?
C41 C46 H46 119.2 . . ?
C45 C46 C41 121.5(3) . . ?
C45 C46 H46 119.2 . . ?
O2 C47 H47A 109.5 . . ?
O2 C47 H47B 109.5 . . ?
O2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl1 C48 H48 107.5 . . ?
Cl2 C48 H48 107.5 . . ?
Cl2 C48 Cl1 108.8(3) . . ?
Cl3 C48 H48 107.5 . . ?
Cl3 C48 Cl1 114.5(3) . . ?
Cl3 C48 Cl2 110.9(5) . . ?
Cl1A C48 H48A 111.1 . . ?
Cl1A C48 Cl3A 102.5(8) . . ?
Cl2A C48 H48A 111.1 . . ?
Cl2A C48 Cl1A 113.7(5) . . ?
Cl2A C48 Cl3A 107.1(7) . . ?
Cl3A C48 H48A 111.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C1 C2 0.1(3) . . . . ?
Pd1 P1 C1 C6 -178.3(2) . . . . ?
Pd1 P1 C7 C8 34.9(3) . . . . ?
Pd1 P1 C7 C12 -145.9(2) . . . . ?
Pd1 P1 C13 C14 -123.1(2) . . . . ?
Pd1 P1 C13 C18 55.9(3) . . . . ?
Pd1 P2 C24 C19 43.2(3) . . . . ?
Pd1 P2 C24 C23 -137.8(2) . . . . ?
Pd1 P2 C25 C26 -107.1(2) . . . . ?
Pd1 P2 C25 C30 67.9(3) . . . . ?
Pd1 P2 C31 C32 -140.5(2) . . . . ?
Pd1 P2 C31 C36 41.1(2) . . . . ?
Pd1 C43 C44 O2 -0.9(4) . . . . ?
Pd1 C43 C44 C45 179.5(2) . . . . ?
P1 C1 C2 C3 179.7(3) . . . . ?
P1 C1 C6 C5 -178.1(2) . . . . ?
P1 C7 C8 C9 177.2(3) . . . . ?
P1 C7 C12 C11 -178.2(3) . . . . ?
P1 C13 C14 C15 179.8(2) . . . . ?
P1 C13 C18 O1 0.1(3) . . . . ?
P1 C13 C18 C17 178.6(2) . . . . ?
P2 C25 C26 C27 174.2(2) . . . . ?
P2 C25 C30 C29 -173.3(2) . . . . ?
P2 C31 C32 C33 179.9(2) . . . . ?
P2 C31 C36 C35 179.5(2) . . . . ?
O1 C19 C20 C21 179.8(3) . . . . ?
O1 C19 C24 P2 -0.3(4) . . . . ?
O1 C19 C24 C23 -179.3(3) . . . . ?
O2 C44 C45 C46 179.4(3) . . . . ?
C1 P1 C7 C8 159.8(2) . . . . ?
C1 P1 C7 C12 -21.0(3) . . . . ?
C1 P1 C13 C14 110.0(3) . . . . ?
C1 P1 C13 C18 -71.0(2) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C2 C1 C6 C5 3.5(5) . . . . ?
C2 C3 C4 C5 2.4(5) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 C1 -2.2(5) . . . . ?
C6 C1 C2 C3 -1.9(5) . . . . ?
C7 P1 C1 C2 -122.7(3) . . . . ?
C7 P1 C1 C6 58.9(3) . . . . ?
C7 P1 C13 C14 0.5(3) . . . . ?
C7 P1 C13 C18 179.4(2) . . . . ?
C7 C8 C9 C10 1.7(5) . . . . ?
C8 C7 C12 C11 1.0(5) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C11 C12 -0.8(6) . . . . ?
C10 C11 C12 C7 0.4(5) . . . . ?
C12 C7 C8 C9 -2.0(5) . . . . ?
C13 P1 C1 C2 131.3(3) . . . . ?
C13 P1 C1 C6 -47.1(3) . . . . ?
C13 P1 C7 C8 -95.1(3) . . . . ?
C13 P1 C7 C12 84.1(3) . . . . ?
C13 C14 C15 C16 1.1(5) . . . . ?
C14 C13 C18 O1 179.1(2) . . . . ?
C14 C13 C18 C17 -2.4(4) . . . . ?
C14 C15 C16 C17 -1.7(5) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C16 C17 C18 O1 -179.8(3) . . . . ?
C16 C17 C18 C13 1.8(5) . . . . ?
C18 O1 C19 C20 -93.7(3) . . . . ?
C18 O1 C19 C24 87.1(3) . . . . ?
C18 C13 C14 C15 0.9(4) . . . . ?
C19 O1 C18 C13 -138.7(3) . . . . ?
C19 O1 C18 C17 42.8(4) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C20 C19 C24 P2 -179.4(2) . . . . ?
C20 C19 C24 C23 1.6(4) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 P2 179.8(2) . . . . ?
C22 C23 C24 C19 -1.1(4) . . . . ?
C24 P2 C25 C26 120.7(3) . . . . ?
C24 P2 C25 C30 -64.2(3) . . . . ?
C24 P2 C31 C32 -10.8(3) . . . . ?
C24 P2 C31 C36 170.7(2) . . . . ?
C24 C19 C20 C21 -1.1(5) . . . . ?
C25 P2 C24 C19 173.0(2) . . . . ?
C25 P2 C24 C23 -8.1(3) . . . . ?
C25 P2 C31 C32 96.4(3) . . . . ?
C25 P2 C31 C36 -82.1(2) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C26 C25 C30 C29 1.9(4) . . . . ?
C26 C27 C28 C29 0.7(5) . . . . ?
C27 C28 C29 C30 0.3(5) . . . . ?
C28 C29 C30 C25 -1.6(5) . . . . ?
C30 C25 C26 C27 -0.8(5) . . . . ?
C31 P2 C24 C19 -80.4(3) . . . . ?
C31 P2 C24 C23 98.6(3) . . . . ?
C31 P2 C25 C26 12.1(3) . . . . ?
C31 P2 C25 C30 -172.9(2) . . . . ?
C31 C32 C33 C34 1.4(5) . . . . ?
C32 C31 C36 C35 0.9(4) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C33 C34 C35 C36 -0.3(5) . . . . ?
C34 C35 C36 C31 0.0(5) . . . . ?
C36 C31 C32 C33 -1.6(4) . . . . ?
C37 C38 C39 C40 -0.3(6) . . . . ?
C37 C42 C43 Pd1 3.8(4) . . . . ?
C37 C42 C43 C44 -178.0(3) . . . . ?
C38 C37 C42 C41 0.0(5) . . . . ?
C38 C37 C42 C43 177.1(3) . . . . ?
C38 C39 C40 C41 -0.1(6) . . . . ?
C39 C40 C41 C42 0.5(6) . . . . ?
C39 C40 C41 C46 -177.6(4) . . . . ?
C40 C41 C42 C37 -0.4(5) . . . . ?
C40 C41 C42 C43 -177.6(3) . . . . ?
C40 C41 C46 C45 177.7(3) . . . . ?
C41 C42 C43 Pd1 -179.1(2) . . . . ?
C41 C42 C43 C44 -0.9(4) . . . . ?
C42 C37 C38 C39 0.4(6) . . . . ?
C42 C41 C46 C45 -0.3(5) . . . . ?
C42 C43 C44 O2 -179.2(3) . . . . ?
C42 C43 C44 C45 1.2(5) . . . . ?
C43 C44 C45 C46 -1.0(5) . . . . ?
C44 C45 C46 C41 0.6(5) . . . . ?
C46 C41 C42 C37 177.8(3) . . . . ?
C46 C41 C42 C43 0.5(5) . . . . ?
C47 O2 C44 C43 -169.7(3) . . . . ?
C47 O2 C44 C45 9.9(4) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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_cu_240622lu_lgpz216251_0m
_database_code_depnum_ccdc_archive 'CCDC 2405737'
loop_
_audit_author_name
_audit_author_address
'Ye Peng'
;Zhejiang university of technology
China
;
_audit_update_record             
;
2025-02-21 deposited with the CCDC.	2025-09-23 downloaded from the CCDC.
;
_audit_creation_date             2024-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H18 N2 O5'
_chemical_formula_sum            'C17 H18 N2 O5'
_chemical_formula_weight         330.33
_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 0.0181 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'

_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                   7.8347(5)
_cell_length_b                   9.7263(6)
_cell_length_c                   11.3595(8)
_cell_angle_alpha                92.181(3)
_cell_angle_beta                 99.084(3)
_cell_angle_gamma                105.378(3)
_cell_volume                     821.25(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      79.16
_cell_measurement_theta_min      3.95
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1443 before and 0.0787 after correction.
The Ratio of minimum to maximum transmission is 0.8556.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.065
_diffrn_reflns_theta_min         3.955
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3213
_reflns_number_total             3523
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3523
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.105
_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)+(0.0555P)²+1.2360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1784
_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. Restrained distances
 O1A-C17A \\sim O1-C17
 with sigma of 0.02
 O1A-C12 \\sim O1-C8
 with sigma of 0.02
 C8-C13A \\sim C13-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C13A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O1A \\sim C13: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C13A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(O1A)=Sof(C13A)=Sof(H13D)=
 Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(O1)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C1(H1)
5.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C16(H16A,H16B,H16C), C17A(H17D,H17E,H17F), C13A(H13D,H13E,H13F)
;
_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
O4 O 0.2327(2) 0.5308(2) 0.12461(18) 0.0400(5) Uani 1 1 d . . . . .
O3 O 0.3909(3) 0.3587(2) 0.2575(2) 0.0513(6) Uani 1 1 d . . . . .
O1 O 0.9341(7) 0.7432(7) 0.3616(6) 0.0506(16) Uani 0.814(7) 1 d D U P A 1
O2 O 0.7563(3) 0.4633(2) 0.37329(19) 0.0529(6) Uani 1 1 d . . . . .
O5 O 0.8074(3) 0.8921(2) 0.0452(2) 0.0605(7) Uani 1 1 d . . . . .
N1 N 0.8366(3) 0.9803(2) 0.1399(2) 0.0422(6) Uani 1 1 d . . . . .
C11 C 0.4081(3) 0.5851(3) 0.1830(2) 0.0334(5) Uani 1 1 d . . . . .
C7 C 0.6747(4) 0.7800(3) 0.2387(2) 0.0346(5) Uani 1 1 d . . . . .
C12 C 0.4973(3) 0.7285(3) 0.1783(2) 0.0339(5) Uani 1 1 d D . . . .
C6 C 0.7733(3) 0.9332(3) 0.2405(2) 0.0361(6) Uani 1 1 d . . . . .
C10 C 0.4922(4) 0.4949(3) 0.2488(2) 0.0369(6) Uani 1 1 d . . . . .
C8 C 0.7601(4) 0.6906(3) 0.3017(2) 0.0380(6) Uani 1 1 d D . . . .
C9 C 0.6685(4) 0.5485(3) 0.3086(2) 0.0394(6) Uani 1 1 d . . . . .
C4 C 0.8104(4) 1.0301(3) 0.3407(3) 0.0414(6) Uani 1 1 d . . . . .
C13 C 0.4053(16) 0.8280(13) 0.1110(10) 0.058(3) Uani 0.814(7) 1 d D U P A 1
H13A H 0.287393 0.772783 0.067317 0.087 Uiso 0.814(7) 1 calc R U P A 1
H13B H 0.479184 0.875347 0.054320 0.087 Uiso 0.814(7) 1 calc R U P A 1
H13C H 0.389929 0.900292 0.167821 0.087 Uiso 0.814(7) 1 calc R U P A 1
C2 C 0.9688(4) 1.2148(3) 0.2358(3) 0.0487(7) Uani 1 1 d . . . . .
H2 H 1.035300 1.311288 0.232534 0.058 Uiso 1 1 calc R U . . .
C3 C 0.9074(4) 1.1717(3) 0.3399(3) 0.0505(8) Uani 1 1 d . . . . .
H3 H 0.931042 1.237084 0.408602 0.061 Uiso 1 1 calc R U . . .
C1 C 0.9345(4) 1.1197(3) 0.1379(3) 0.0486(7) Uani 1 1 d . . . . .
H1 H 0.978853 1.150298 0.067362 0.058 Uiso 1 1 calc R U . . .
C5 C 0.7467(5) 0.9783(4) 0.4476(3) 0.0571(9) Uani 1 1 d . . . . .
C14 C 0.2188(4) 0.4596(4) 0.0102(3) 0.0545(8) Uani 1 1 d . . . . .
H14A H 0.282181 0.526972 -0.040909 0.082 Uiso 1 1 calc R U . . .
H14B H 0.091837 0.423052 -0.026651 0.082 Uiso 1 1 calc R U . . .
H14C H 0.272791 0.379669 0.019337 0.082 Uiso 1 1 calc R U . . .
C15 C 0.4573(5) 0.2424(3) 0.2225(3) 0.0572(9) Uani 1 1 d . . . . .
H15A H 0.571452 0.280245 0.194447 0.086 Uiso 1 1 calc R U . . .
H15B H 0.369644 0.180587 0.157901 0.086 Uiso 1 1 calc R U . . .
H15C H 0.476418 0.186940 0.291172 0.086 Uiso 1 1 calc R U . . .
N2 N 0.6973(6) 0.9394(4) 0.5331(3) 0.0898(13) Uani 1 1 d . . . . .
C17 C 1.0635(5) 0.7461(5) 0.2878(4) 0.0531(12) Uani 0.814(7) 1 d D . P A 1
H17A H 1.037413 0.797424 0.217536 0.080 Uiso 0.814(7) 1 calc R U P A 1
H17B H 1.059864 0.647965 0.261863 0.080 Uiso 0.814(7) 1 calc R U P A 1
H17C H 1.183337 0.795035 0.332619 0.080 Uiso 0.814(7) 1 calc R U P A 1
C16 C 0.7226(8) 0.4531(6) 0.4930(4) 0.0892(15) Uani 1 1 d . . . . .
H16A H 0.602068 0.389687 0.492354 0.134 Uiso 1 1 calc R U . . .
H16B H 0.730466 0.548359 0.528686 0.134 Uiso 1 1 calc R U . . .
H16C H 0.812142 0.414118 0.540206 0.134 Uiso 1 1 calc R U . . .
C17A C 0.281(3) 0.851(2) 0.161(2) 0.074(7) Uani 0.186(7) 1 d D . P A 2
H17D H 0.250523 0.931726 0.121789 0.112 Uiso 0.186(7) 1 calc R U P A 2
H17E H 0.323664 0.878123 0.246358 0.112 Uiso 0.186(7) 1 calc R U P A 2
H17F H 0.174984 0.768562 0.148981 0.112 Uiso 0.186(7) 1 calc R U P A 2
O1A O 0.419(4) 0.815(3) 0.1096(15) 0.032(5) Uani 0.186(7) 1 d D U P A 2
C13A C 0.948(3) 0.760(3) 0.368(3) 0.029(6) Uani 0.186(7) 1 d D U P A 2
H13D H 0.955854 0.737567 0.452136 0.043 Uiso 0.186(7) 1 calc R U P A 2
H13E H 0.975521 0.863973 0.364764 0.043 Uiso 0.186(7) 1 calc R U P A 2
H13F H 1.034073 0.723682 0.331669 0.043 Uiso 0.186(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C11 1.381(3) . ?
O4 C14 1.424(4) . ?
O3 C10 1.369(3) . ?
O3 C15 1.432(4) . ?
O1 C8 1.376(5) . ?
O1 C17 1.410(8) . ?
O2 C9 1.374(3) . ?
O2 C16 1.428(5) . ?
O5 N1 1.301(3) . ?
N1 C6 1.364(4) . ?
N1 C1 1.372(4) . ?
C11 C12 1.392(3) . ?
C11 C10 1.401(4) . ?
C7 C12 1.399(4) . ?
C7 C6 1.483(3) . ?
C7 C8 1.386(4) . ?
C12 C13 1.514(10) . ?
C12 O1A 1.369(18) . ?
C6 C4 1.392(4) . ?
C10 C9 1.392(4) . ?
C8 C9 1.390(4) . ?
C8 C13A 1.51(2) . ?
C4 C3 1.386(4) . ?
C4 C5 1.443(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C2 C1 1.364(4) . ?
C3 H3 0.9500 . ?
C1 H1 0.9500 . ?
C5 N2 1.142(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C17A O1A 1.41(2) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 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
C11 O4 C14 113.1(2) . . ?
C10 O3 C15 117.9(2) . . ?
C8 O1 C17 113.3(5) . . ?
C9 O2 C16 113.7(3) . . ?
O5 N1 C6 120.0(2) . . ?
O5 N1 C1 119.3(2) . . ?
C6 N1 C1 120.7(2) . . ?
O4 C11 C12 119.9(2) . . ?
O4 C11 C10 119.1(2) . . ?
C12 C11 C10 120.9(2) . . ?
C12 C7 C6 120.6(2) . . ?
C8 C7 C12 120.9(2) . . ?
C8 C7 C6 118.5(2) . . ?
C11 C12 C7 118.4(2) . . ?
C11 C12 C13 121.3(5) . . ?
C7 C12 C13 120.2(5) . . ?
O1A C12 C11 121.1(12) . . ?
O1A C12 C7 120.4(12) . . ?
N1 C6 C7 118.2(2) . . ?
N1 C6 C4 118.3(2) . . ?
C4 C6 C7 123.5(2) . . ?
O3 C10 C11 117.5(2) . . ?
O3 C10 C9 122.7(3) . . ?
C9 C10 C11 119.7(2) . . ?
O1 C8 C7 120.2(4) . . ?
O1 C8 C9 119.4(4) . . ?
C7 C8 C9 120.3(2) . . ?
C7 C8 C13A 116.1(12) . . ?
C9 C8 C13A 123.5(12) . . ?
O2 C9 C10 121.5(3) . . ?
O2 C9 C8 118.8(3) . . ?
C8 C9 C10 119.7(2) . . ?
C6 C4 C5 117.8(3) . . ?
C3 C4 C6 121.8(3) . . ?
C3 C4 C5 120.4(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(3) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 C4 118.0(3) . . ?
C2 C3 H3 121.0 . . ?
N1 C1 H1 119.6 . . ?
C2 C1 N1 120.8(3) . . ?
C2 C1 H1 119.6 . . ?
N2 C5 C4 178.9(4) . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
O1A C17A H17D 109.5 . . ?
O1A C17A H17E 109.5 . . ?
O1A C17A H17F 109.5 . . ?
C12 O1A C17A 111.8(16) . . ?
C8 C13A H13D 109.5 . . ?
C8 C13A H13E 109.5 . . ?
C8 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C11 C12 C7 179.8(2) . . . . ?
O4 C11 C12 C13 0.5(6) . . . . ?
O4 C11 C12 O1A -4.7(10) . . . . ?
O4 C11 C10 O3 -3.9(4) . . . . ?
O4 C11 C10 C9 -179.6(2) . . . . ?
O3 C10 C9 O2 5.1(4) . . . . ?
O3 C10 C9 C8 -176.1(3) . . . . ?
O1 C8 C9 O2 -1.4(5) . . . . ?
O1 C8 C9 C10 179.7(4) . . . . ?
O5 N1 C6 C7 1.1(4) . . . . ?
O5 N1 C6 C4 178.7(3) . . . . ?
O5 N1 C1 C2 -179.5(3) . . . . ?
N1 C6 C4 C3 0.6(4) . . . . ?
N1 C6 C4 C5 -178.5(3) . . . . ?
C11 C12 O1A C17A 74(2) . . . . ?
C11 C10 C9 O2 -179.4(2) . . . . ?
C11 C10 C9 C8 -0.6(4) . . . . ?
C7 C12 O1A C17A -111(2) . . . . ?
C7 C6 C4 C3 178.2(3) . . . . ?
C7 C6 C4 C5 -0.9(4) . . . . ?
C7 C8 C9 O2 -179.0(2) . . . . ?
C7 C8 C9 C10 2.1(4) . . . . ?
C12 C11 C10 O3 174.5(2) . . . . ?
C12 C11 C10 C9 -1.2(4) . . . . ?
C12 C7 C6 N1 -76.0(3) . . . . ?
C12 C7 C6 C4 106.5(3) . . . . ?
C12 C7 C8 O1 -179.4(4) . . . . ?
C12 C7 C8 C9 -1.8(4) . . . . ?
C12 C7 C8 C13A -177.0(15) . . . . ?
C6 N1 C1 C2 -0.8(5) . . . . ?
C6 C7 C12 C11 -177.6(2) . . . . ?
C6 C7 C12 C13 1.7(6) . . . . ?
C6 C7 C12 O1A 6.9(10) . . . . ?
C6 C7 C8 O1 -1.7(5) . . . . ?
C6 C7 C8 C9 175.9(2) . . . . ?
C6 C7 C8 C13A 0.8(15) . . . . ?
C6 C4 C3 C2 -0.6(5) . . . . ?
C10 C11 C12 C7 1.4(4) . . . . ?
C10 C11 C12 C13 -177.9(5) . . . . ?
C10 C11 C12 O1A 176.9(10) . . . . ?
C8 C7 C12 C11 0.1(4) . . . . ?
C8 C7 C12 C13 179.4(5) . . . . ?
C8 C7 C12 O1A -175.4(10) . . . . ?
C8 C7 C6 N1 106.3(3) . . . . ?
C8 C7 C6 C4 -71.2(4) . . . . ?
C3 C2 C1 N1 0.9(5) . . . . ?
C1 N1 C6 C7 -177.6(3) . . . . ?
C1 N1 C6 C4 0.1(4) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C5 C4 C3 C2 178.5(3) . . . . ?
C14 O4 C11 C12 97.5(3) . . . . ?
C14 O4 C11 C10 -84.1(3) . . . . ?
C15 O3 C10 C11 125.9(3) . . . . ?
C15 O3 C10 C9 -58.5(4) . . . . ?
C17 O1 C8 C7 -84.1(5) . . . . ?
C17 O1 C8 C9 98.3(6) . . . . ?
C16 O2 C9 C10 -85.2(4) . . . . ?
C16 O2 C9 C8 95.9(4) . . . . ?
C13A C8 C9 O2 -4.3(16) . . . . ?
C13A C8 C9 C10 176.8(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
