# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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. 
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#######################################################################

data_202407248_auto
_database_code_depnum_ccdc_archive 'CCDC 2367614'
loop_
_audit_author_name
_audit_author_address
'Guo Cheng'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H69 Cl2 N5 O2 P2 Pd'
_chemical_formula_weight         1251.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.32126(13)
_cell_length_b                   14.06515(16)
_cell_length_c                   16.57562(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.6463(9)
_cell_angle_gamma                90
_cell_volume                     3104.42(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             1300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.075
_shelx_estimated_absorpt_T_min   0.527
_shelx_estimated_absorpt_T_max   0.686
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27960
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.319
_diffrn_reflns_theta_max         70.855
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.937
_reflns_number_total             10983
_reflns_number_gt                10284
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_max     0.843
_reflns_Friedel_fraction_full    0.868

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+0.1545P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4094 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10983
_refine_ls_number_parameters     744
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pd1 Pd 0.75806(3) 0.57185(3) 0.77249(2) 0.03424(11) Uani 1 1 d . . . . .
Cl1 Cl 0.88161(15) 0.49993(18) 0.84834(11) 0.0669(6) Uani 1 1 d . . . . .
Cl2 Cl 0.62633(11) 0.62421(12) 0.69030(8) 0.0416(3) Uani 1 1 d . . . . .
P1 P 0.64461(11) 0.55473(12) 0.87994(8) 0.0373(4) Uani 1 1 d . . . . .
P2 P 0.86531(11) 0.59671(10) 0.66280(8) 0.0349(4) Uani 1 1 d . . . . .
O1 O 0.6495(5) 1.0164(4) 0.9391(4) 0.0736(17) Uani 1 1 d . . . . .
O2 O 0.7165(5) 0.1784(5) 0.5073(4) 0.0739(17) Uani 1 1 d . . . . .
N1 N 0.7052(5) 0.7704(5) 0.9381(3) 0.0484(13) Uani 1 1 d . . . . .
N2 N 0.6368(5) 0.8860(4) 0.8533(3) 0.0440(12) Uani 1 1 d . . . . .
N3 N 0.8501(4) 0.3549(5) 0.6182(4) 0.0474(13) Uani 1 1 d . . . . .
N4 N 0.6886(4) 0.3232(4) 0.5699(3) 0.0449(12) Uani 1 1 d . . . . .
C1 C 0.5899(6) 0.4363(5) 0.8602(4) 0.0452(15) Uani 1 1 d . . . . .
C2 C 0.5322(6) 0.4228(6) 0.7901(5) 0.0554(17) Uani 1 1 d . . . . .
H2 H 0.5212 0.4731 0.7545 0.066 Uiso 1 1 calc R U . . .
C3 C 0.4909(8) 0.3340(7) 0.7730(5) 0.072(2) Uani 1 1 d . . . . .
H3 H 0.4529 0.3243 0.7258 0.086 Uiso 1 1 calc R U . . .
C4 C 0.5068(9) 0.2614(7) 0.8265(6) 0.082(3) Uani 1 1 d . . . . .
H4 H 0.4768 0.2027 0.8162 0.098 Uiso 1 1 calc R U . . .
C5 C 0.5660(10) 0.2726(6) 0.8949(6) 0.080(3) Uani 1 1 d . . . . .
H5 H 0.5778 0.2217 0.9296 0.096 Uiso 1 1 calc R U . . .
C6 C 0.6081(8) 0.3615(6) 0.9117(5) 0.062(2) Uani 1 1 d . . . . .
H6 H 0.6485 0.3700 0.9578 0.074 Uiso 1 1 calc R U . . .
C7 C 0.6808(5) 0.5487(5) 0.9888(4) 0.0442(16) Uani 1 1 d G . . . .
C12A C 0.6179(19) 0.581(2) 1.0483(10) 0.047(2) Uani 0.191(17) 1 d G . P A 2
H12A H 0.5625 0.6187 1.0344 0.056 Uiso 0.191(17) 1 calc R U P A 2
C11A C 0.638(3) 0.558(3) 1.1287(8) 0.060(3) Uani 0.191(17) 1 d G . P A 2
H11A H 0.5957 0.5798 1.1685 0.072 Uiso 0.191(17) 1 calc R U P A 2
C10A C 0.721(4) 0.502(3) 1.1496(8) 0.072(4) Uani 0.191(17) 1 d G . P A 2
H10A H 0.7339 0.4865 1.2033 0.086 Uiso 0.191(17) 1 calc R U P A 2
C9A C 0.783(3) 0.469(4) 1.0901(16) 0.084(5) Uani 0.191(17) 1 d G . P A 2
H9A H 0.8388 0.4321 1.1040 0.101 Uiso 0.191(17) 1 calc R U P A 2
C8A C 0.7635(18) 0.493(2) 1.0097(12) 0.059(3) Uani 0.191(17) 1 d G . P A 2
H8A H 0.8056 0.4709 0.9699 0.071 Uiso 0.191(17) 1 calc R U P A 2
C8 C 0.7824(8) 0.5496(9) 1.0171(5) 0.059(3) Uani 0.809(17) 1 d . . P A 1
H8 H 0.8342 0.5560 0.9811 0.071 Uiso 0.809(17) 1 calc R U P A 1
C9 C 0.8035(10) 0.5409(12) 1.0994(6) 0.084(5) Uani 0.809(17) 1 d . . P A 1
H9 H 0.8700 0.5392 1.1181 0.101 Uiso 0.809(17) 1 calc R U P A 1
C10 C 0.7283(12) 0.5349(10) 1.1528(6) 0.072(4) Uani 0.809(17) 1 d . . P A 1
H10 H 0.7434 0.5311 1.2078 0.086 Uiso 0.809(17) 1 calc R U P A 1
C11 C 0.6295(11) 0.5344(9) 1.1254(6) 0.060(3) Uani 0.809(17) 1 d . . P A 1
H11 H 0.5785 0.5265 1.1619 0.072 Uiso 0.809(17) 1 calc R U P A 1
C12 C 0.6056(7) 0.5453(8) 1.0445(5) 0.047(2) Uani 0.809(17) 1 d . . P A 1
H12 H 0.5388 0.5505 1.0274 0.056 Uiso 0.809(17) 1 calc R U P A 1
C13 C 0.5346(4) 0.6341(5) 0.8801(3) 0.0366(12) Uani 1 1 d . . . . .
C14 C 0.4403(5) 0.5945(5) 0.8921(4) 0.0452(16) Uani 1 1 d . . . . .
H14 H 0.4340 0.5288 0.8961 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3560(5) 0.6509(6) 0.8983(4) 0.0498(16) Uani 1 1 d . . . . .
H15 H 0.2939 0.6232 0.9072 0.060 Uiso 1 1 calc R U . . .
C16 C 0.3639(5) 0.7472(6) 0.8914(4) 0.0514(16) Uani 1 1 d . . . . .
H16 H 0.3071 0.7852 0.8947 0.062 Uiso 1 1 calc R U . . .
C17 C 0.4567(5) 0.7883(5) 0.8794(4) 0.0474(15) Uani 1 1 d . . . . .
H17 H 0.4612 0.8541 0.8753 0.057 Uiso 1 1 calc R U . . .
C18 C 0.5434(5) 0.7338(5) 0.8734(3) 0.0380(13) Uani 1 1 d . . . . .
C19 C 0.6448(5) 0.7825(5) 0.8642(4) 0.0406(13) Uani 1 1 d . . . . .
H19 H 0.6797 0.7545 0.8187 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6550(6) 0.9318(6) 0.9258(4) 0.0531(17) Uani 1 1 d . . . . .
C21 C 0.6820(7) 0.8551(7) 0.9870(4) 0.060(2) Uani 1 1 d . . . . .
H21 H 0.6246 0.8421 1.0209 0.073 Uiso 1 1 calc R U . . .
C22 C 0.7752(8) 0.8760(8) 1.0396(5) 0.078(3) Uani 1 1 d . . . . .
H22A H 0.7593 0.8768 1.0964 0.094 Uiso 1 1 calc R U . . .
H22B H 0.8048 0.9365 1.0254 0.094 Uiso 1 1 calc R U . . .
C23 C 0.8461(8) 0.7932(8) 1.0208(6) 0.076(3) Uani 1 1 d . . . . .
H23 H 0.8267 0.7393 1.0544 0.092 Uiso 1 1 calc R U . . .
C24 C 0.8162(6) 0.7683(7) 0.9331(5) 0.061(2) Uani 1 1 d . . . . .
H24 H 0.8373 0.7029 0.9222 0.073 Uiso 1 1 calc R U . . .
C25 C 0.8655(7) 0.8352(8) 0.8718(5) 0.074(3) Uani 1 1 d . . . . .
H25A H 0.8488 0.8146 0.8173 0.089 Uiso 1 1 calc R U . . .
H25B H 0.8406 0.8995 0.8785 0.089 Uiso 1 1 calc R U . . .
C26 C 0.9793(8) 0.8332(13) 0.8863(8) 0.115(5) Uani 1 1 d . . . . .
H26A H 1.0039 0.7688 0.8797 0.138 Uiso 1 1 calc R U . . .
H26B H 1.0113 0.8734 0.8470 0.138 Uiso 1 1 calc R U . . .
C27 C 1.0058(10) 0.8685(13) 0.9714(9) 0.123(6) Uani 1 1 d . . . . .
H27A H 1.0782 0.8678 0.9797 0.147 Uiso 1 1 calc R U . . .
H27B H 0.9831 0.9337 0.9769 0.147 Uiso 1 1 calc R U . . .
C28 C 0.9587(10) 0.8084(12) 1.0346(8) 0.104(4) Uani 1 1 d . . . . .
H28A H 0.9701 0.8382 1.0868 0.125 Uiso 1 1 calc R U . . .
H28B H 0.9917 0.7469 1.0361 0.125 Uiso 1 1 calc R U . . .
C29 C 0.6066(5) 0.9303(5) 0.7792(4) 0.0419(13) Uani 1 1 d . . . . .
C30 C 0.5626(6) 0.8747(5) 0.7189(4) 0.0472(15) Uani 1 1 d . . . . .
H30 H 0.5547 0.8097 0.7265 0.057 Uiso 1 1 calc R U . . .
C31 C 0.5308(6) 0.9165(6) 0.6476(5) 0.0567(18) Uani 1 1 d . . . . .
H31 H 0.5022 0.8789 0.6069 0.068 Uiso 1 1 calc R U . . .
C32 C 0.5405(7) 1.0130(6) 0.6353(5) 0.067(2) Uani 1 1 d . . . . .
H32 H 0.5163 1.0411 0.5878 0.081 Uiso 1 1 calc R U . . .
C33 C 0.5865(7) 1.0663(7) 0.6947(5) 0.069(2) Uani 1 1 d . . . . .
H33 H 0.5958 1.1311 0.6863 0.082 Uiso 1 1 calc R U . . .
C34 C 0.6195(6) 1.0264(5) 0.7665(5) 0.0558(17) Uani 1 1 d . . . . .
H34 H 0.6502 1.0640 0.8063 0.067 Uiso 1 1 calc R U . . .
C35 C 0.8907(5) 0.7259(5) 0.6555(4) 0.0429(14) Uani 1 1 d . . . . .
C36 C 0.8082(6) 0.7889(5) 0.6487(5) 0.0514(16) Uani 1 1 d . . . . .
H36 H 0.7429 0.7656 0.6502 0.062 Uiso 1 1 calc R U . . .
C37 C 0.8249(7) 0.8839(6) 0.6399(5) 0.063(2) Uani 1 1 d . . . . .
H37 H 0.7704 0.9251 0.6347 0.075 Uiso 1 1 calc R U . . .
C38 C 0.9217(8) 0.9202(7) 0.6384(7) 0.075(3) Uani 1 1 d . . . . .
H38 H 0.9323 0.9852 0.6329 0.090 Uiso 1 1 calc R U . . .
C39 C 1.0026(7) 0.8578(7) 0.6454(7) 0.072(2) Uani 1 1 d . . . . .
H39 H 1.0678 0.8813 0.6443 0.086 Uiso 1 1 calc R U . . .
C40 C 0.9866(6) 0.7607(6) 0.6541(6) 0.061(2) Uani 1 1 d . . . . .
H40 H 1.0410 0.7194 0.6590 0.073 Uiso 1 1 calc R U . . .
C41 C 0.9917(5) 0.5454(5) 0.6653(4) 0.0432(15) Uani 1 1 d . . . . .
C42 C 1.0527(5) 0.5564(7) 0.7335(5) 0.063(2) Uani 1 1 d . . . . .
H42 H 1.0304 0.5906 0.7775 0.076 Uiso 1 1 calc R U . . .
C43 C 1.1480(6) 0.5156(8) 0.7357(6) 0.078(3) Uani 1 1 d . . . . .
H43 H 1.1896 0.5236 0.7813 0.093 Uiso 1 1 calc R U . . .
C44 C 1.1813(7) 0.4642(9) 0.6721(8) 0.088(3) Uani 1 1 d . . . . .
H44 H 1.2435 0.4343 0.6758 0.105 Uiso 1 1 calc R U . . .
C45 C 1.1231(7) 0.4564(8) 0.6023(7) 0.080(3) Uani 1 1 d . . . . .
H45 H 1.1477 0.4251 0.5576 0.097 Uiso 1 1 calc R U . . .
C46 C 1.0279(5) 0.4957(6) 0.5993(5) 0.0576(19) Uani 1 1 d . . . . .
H46 H 0.9877 0.4890 0.5529 0.069 Uiso 1 1 calc R U . . .
C47 C 0.8156(4) 0.5676(6) 0.5608(3) 0.0375(11) Uani 1 1 d . . . . .
C48 C 0.8309(5) 0.6347(5) 0.4996(4) 0.0465(15) Uani 1 1 d . . . . .
H48 H 0.8631 0.6916 0.5124 0.056 Uiso 1 1 calc R U . . .
C49 C 0.7995(6) 0.6182(6) 0.4217(4) 0.0570(19) Uani 1 1 d . . . . .
H49 H 0.8095 0.6640 0.3822 0.068 Uiso 1 1 calc R U . . .
C50 C 0.7530(7) 0.5340(7) 0.4016(4) 0.063(2) Uani 1 1 d . . . . .
H50 H 0.7327 0.5223 0.3484 0.076 Uiso 1 1 calc R U . . .
C51 C 0.7363(6) 0.4663(6) 0.4607(4) 0.0562(18) Uani 1 1 d . . . . .
H51 H 0.7037 0.4100 0.4466 0.067 Uiso 1 1 calc R U . . .
C52 C 0.7675(5) 0.4810(5) 0.5407(4) 0.0407(13) Uani 1 1 d . . . . .
C53 C 0.7539(5) 0.4002(5) 0.6024(4) 0.0401(13) Uani 1 1 d . . . . .
H53 H 0.7271 0.4254 0.6525 0.048 Uiso 1 1 calc R U . . .
C54 C 0.7464(6) 0.2506(6) 0.5417(4) 0.0527(17) Uani 1 1 d . . . . .
C55 C 0.8548(6) 0.2748(6) 0.5612(4) 0.0541(18) Uani 1 1 d . . . . .
H55 H 0.8888 0.2942 0.5122 0.065 Uiso 1 1 calc R U . . .
C56 C 0.9138(7) 0.1950(7) 0.6042(6) 0.066(2) Uani 1 1 d . . . . .
H56A H 0.8700 0.1429 0.6184 0.079 Uiso 1 1 calc R U . . .
H56B H 0.9668 0.1710 0.5709 0.079 Uiso 1 1 calc R U . . .
C57 C 0.9568(5) 0.2447(6) 0.6796(5) 0.0594(19) Uani 1 1 d . . . . .
H57 H 1.0162 0.2807 0.6641 0.071 Uiso 1 1 calc R U . . .
C58 C 0.8746(5) 0.3157(5) 0.6995(4) 0.0468(15) Uani 1 1 d . . . . .
H58 H 0.9036 0.3663 0.7335 0.056 Uiso 1 1 calc R U . . .
C59 C 0.7879(5) 0.2699(6) 0.7432(4) 0.0494(16) Uani 1 1 d . . . . .
H59A H 0.7529 0.2259 0.7072 0.059 Uiso 1 1 calc R U . . .
H59B H 0.7406 0.3186 0.7588 0.059 Uiso 1 1 calc R U . . .
C60 C 0.8268(7) 0.2166(7) 0.8187(5) 0.065(2) Uani 1 1 d . . . . .
H60A H 0.8609 0.2608 0.8551 0.078 Uiso 1 1 calc R U . . .
H60B H 0.7707 0.1892 0.8466 0.078 Uiso 1 1 calc R U . . .
C61 C 0.8986(8) 0.1386(8) 0.7952(6) 0.078(3) Uani 1 1 d . . . . .
H61A H 0.8634 0.0930 0.7608 0.093 Uiso 1 1 calc R U . . .
H61B H 0.9226 0.1056 0.8434 0.093 Uiso 1 1 calc R U . . .
C62 C 0.9880(7) 0.1787(7) 0.7508(6) 0.072(2) Uani 1 1 d . . . . .
H62A H 1.0273 0.1264 0.7303 0.086 Uiso 1 1 calc R U . . .
H62B H 1.0304 0.2141 0.7887 0.086 Uiso 1 1 calc R U . . .
C63 C 0.5827(5) 0.3315(5) 0.5608(3) 0.0426(14) Uani 1 1 d . . . . .
C64 C 0.5251(6) 0.2522(6) 0.5391(5) 0.0559(18) Uani 1 1 d . . . . .
H64 H 0.5558 0.1936 0.5313 0.067 Uiso 1 1 calc R U . . .
C65 C 0.4214(7) 0.2612(8) 0.5293(6) 0.072(2) Uani 1 1 d . . . . .
H65 H 0.3828 0.2086 0.5146 0.086 Uiso 1 1 calc R U . . .
C66 C 0.3756(6) 0.3476(9) 0.5412(6) 0.080(3) Uani 1 1 d . . . . .
H66 H 0.3064 0.3536 0.5340 0.096 Uiso 1 1 calc R U . . .
C67 C 0.4326(7) 0.4247(8) 0.5638(5) 0.070(2) Uani 1 1 d . . . . .
H67 H 0.4014 0.4828 0.5726 0.085 Uiso 1 1 calc R U . . .
C68 C 0.5355(6) 0.4179(6) 0.5736(4) 0.0525(17) Uani 1 1 d . . . . .
H68 H 0.5731 0.4711 0.5888 0.063 Uiso 1 1 calc R U . . .
N5 N 0.2449(11) 0.8189(11) 0.7059(8) 0.132(5) Uani 1 1 d . . . . .
C69 C 0.2957(8) 0.7574(10) 0.6921(7) 0.085(3) Uani 1 1 d . . . . .
C70 C 0.3608(8) 0.6800(8) 0.6776(6) 0.084(3) Uani 1 1 d . . . . .
H70A H 0.3556 0.6342 0.7202 0.126 Uiso 1 1 calc R U . . .
H70B H 0.4287 0.7026 0.6757 0.126 Uiso 1 1 calc R U . . .
H70C H 0.3422 0.6508 0.6270 0.126 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
Pd1 Cl1 2.2790(17) . ?
Pd1 Cl2 2.3109(14) . ?
Pd1 P2 2.3703(14) . ?
Pd1 P1 2.3810(14) . ?
P1 C13 1.842(6) . ?
P1 C1 1.843(8) . ?
P1 C7 1.856(6) . ?
P2 C41 1.831(6) . ?
P2 C47 1.845(6) . ?
P2 C35 1.853(7) . ?
O1 C20 1.213(10) . ?
O2 C54 1.225(10) . ?
N1 C19 1.456(8) . ?
N1 C21 1.478(10) . ?
N1 C24 1.484(10) . ?
N2 C20 1.378(9) . ?
N2 C29 1.426(9) . ?
N2 C19 1.471(9) . ?
N3 C53 1.448(9) . ?
N3 C55 1.473(10) . ?
N3 C58 1.484(9) . ?
N4 C54 1.369(9) . ?
N4 C63 1.420(8) . ?
N4 C53 1.481(8) . ?
C1 C6 1.372(10) . ?
C1 C2 1.388(11) . ?
C2 C3 1.390(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(13) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.382(11) . ?
C7 C12A 1.3900 . ?
C7 C8A 1.3900 . ?
C7 C8 1.421(12) . ?
C12A C11A 1.3900 . ?
C12A H12A 0.9300 . ?
C11A C10A 1.3900 . ?
C11A H11A 0.9300 . ?
C10A C9A 1.3900 . ?
C10A H10A 0.9300 . ?
C9A C8A 1.3900 . ?
C9A H9A 0.9300 . ?
C8A H8A 0.9300 . ?
C8 C9 1.389(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.359(18) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(13) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.395(9) . ?
C13 C18 1.412(10) . ?
C14 C15 1.381(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.525(9) . ?
C19 H19 0.9800 . ?
C20 C21 1.516(12) . ?
C21 C22 1.525(12) . ?
C21 H21 0.9800 . ?
C22 C23 1.536(15) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.526(15) . ?
C23 C24 1.536(11) . ?
C23 H23 0.9800 . ?
C24 C25 1.545(13) . ?
C24 H24 0.9800 . ?
C25 C26 1.528(14) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.528(18) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.498(18) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C34 1.380(10) . ?
C29 C30 1.386(9) . ?
C30 C31 1.376(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.379(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.369(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.377(12) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.369(11) . ?
C35 C36 1.413(10) . ?
C36 C37 1.363(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.388(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.392(14) . ?
C38 H38 0.9300 . ?
C39 C40 1.391(12) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.381(10) . ?
C41 C46 1.396(10) . ?
C42 C43 1.392(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.363(16) . ?
C43 H43 0.9300 . ?
C44 C45 1.379(16) . ?
C44 H44 0.9300 . ?
C45 C46 1.383(11) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.406(9) . ?
C47 C52 1.410(10) . ?
C48 C49 1.366(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.372(12) . ?
C49 H49 0.9300 . ?
C50 C51 1.389(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.394(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.543(9) . ?
C53 H53 0.9800 . ?
C54 C55 1.509(11) . ?
C55 C56 1.534(11) . ?
C55 H55 0.9800 . ?
C56 C57 1.528(13) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.526(10) . ?
C57 C62 1.548(12) . ?
C57 H57 0.9800 . ?
C58 C59 1.524(10) . ?
C58 H58 0.9800 . ?
C59 C60 1.536(10) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.514(13) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.526(14) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C68 1.387(10) . ?
C63 C64 1.396(10) . ?
C64 C65 1.392(12) . ?
C64 H64 0.9300 . ?
C65 C66 1.377(15) . ?
C65 H65 0.9300 . ?
C66 C67 1.370(15) . ?
C66 H66 0.9300 . ?
C67 C68 1.378(11) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
N5 C69 1.125(17) . ?
C69 C70 1.416(17) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 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
Cl1 Pd1 Cl2 172.22(8) . . ?
Cl1 Pd1 P2 92.70(6) . . ?
Cl2 Pd1 P2 87.99(5) . . ?
Cl1 Pd1 P1 90.36(6) . . ?
Cl2 Pd1 P1 89.18(5) . . ?
P2 Pd1 P1 176.61(6) . . ?
C13 P1 C1 103.7(3) . . ?
C13 P1 C7 102.2(3) . . ?
C1 P1 C7 102.8(3) . . ?
C13 P1 Pd1 117.49(19) . . ?
C1 P1 Pd1 102.4(2) . . ?
C7 P1 Pd1 125.4(2) . . ?
C41 P2 C47 103.8(3) . . ?
C41 P2 C35 102.6(3) . . ?
C47 P2 C35 102.7(3) . . ?
C41 P2 Pd1 119.9(2) . . ?
C47 P2 Pd1 117.51(18) . . ?
C35 P2 Pd1 108.1(2) . . ?
C19 N1 C21 104.4(6) . . ?
C19 N1 C24 118.8(6) . . ?
C21 N1 C24 105.7(6) . . ?
C20 N2 C29 125.8(6) . . ?
C20 N2 C19 110.2(6) . . ?
C29 N2 C19 123.7(5) . . ?
C53 N3 C55 106.0(5) . . ?
C53 N3 C58 119.8(6) . . ?
C55 N3 C58 106.6(6) . . ?
C54 N4 C63 126.3(6) . . ?
C54 N4 C53 109.9(6) . . ?
C63 N4 C53 123.3(6) . . ?
C6 C1 C2 120.0(8) . . ?
C6 C1 P1 121.4(6) . . ?
C2 C1 P1 118.6(6) . . ?
C1 C2 C3 120.0(8) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 119.1(9) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 121.7(9) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 119.1(9) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 120.0(9) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C12A C7 C8A 120.0 . . ?
C12 C7 C8 118.8(7) . . ?
C12 C7 P1 118.6(6) . . ?
C12A C7 P1 122.0(10) . . ?
C8A C7 P1 116.7(10) . . ?
C8 C7 P1 122.6(5) . . ?
C7 C12A C11A 120.0 . . ?
C7 C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C8A C7 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C7 C8A H8A 120.0 . . ?
C9 C8 C7 119.2(10) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 120.9(11) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.0(9) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.8(10) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 120.2(9) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C14 C13 C18 119.1(6) . . ?
C14 C13 P1 118.5(5) . . ?
C18 C13 P1 122.3(5) . . ?
C15 C14 C13 121.3(7) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.9(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 121.8(7) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 118.0(6) . . ?
C17 C18 C19 120.0(6) . . ?
C13 C18 C19 121.9(6) . . ?
N1 C19 N2 104.7(5) . . ?
N1 C19 C18 109.5(5) . . ?
N2 C19 C18 113.2(6) . . ?
N1 C19 H19 109.8 . . ?
N2 C19 H19 109.8 . . ?
C18 C19 H19 109.8 . . ?
O1 C20 N2 127.4(8) . . ?
O1 C20 C21 126.2(7) . . ?
N2 C20 C21 106.4(6) . . ?
N1 C21 C20 104.9(6) . . ?
N1 C21 C22 106.8(8) . . ?
C20 C21 C22 114.8(8) . . ?
N1 C21 H21 110.0 . . ?
C20 C21 H21 110.0 . . ?
C22 C21 H21 110.0 . . ?
C21 C22 C23 103.5(7) . . ?
C21 C22 H22A 111.1 . . ?
C23 C22 H22A 111.1 . . ?
C21 C22 H22B 111.1 . . ?
C23 C22 H22B 111.1 . . ?
H22A C22 H22B 109.0 . . ?
C28 C23 C24 113.6(9) . . ?
C28 C23 C22 118.1(10) . . ?
C24 C23 C22 102.8(7) . . ?
C28 C23 H23 107.3 . . ?
C24 C23 H23 107.3 . . ?
C22 C23 H23 107.3 . . ?
N1 C24 C23 100.0(7) . . ?
N1 C24 C25 117.9(7) . . ?
C23 C24 C25 112.3(8) . . ?
N1 C24 H24 108.7 . . ?
C23 C24 H24 108.7 . . ?
C25 C24 H24 108.7 . . ?
C26 C25 C24 108.9(10) . . ?
C26 C25 H25A 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C27 C26 C25 109.9(11) . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C26 111.9(11) . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C23 113.8(10) . . ?
C27 C28 H28A 108.8 . . ?
C23 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C23 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C34 C29 C30 119.7(7) . . ?
C34 C29 N2 121.7(6) . . ?
C30 C29 N2 118.6(6) . . ?
C31 C30 C29 119.5(7) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 121.3(7) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C33 C32 C31 118.4(8) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C32 C33 C34 121.6(9) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C29 119.5(8) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
C40 C35 C36 119.9(7) . . ?
C40 C35 P2 121.6(6) . . ?
C36 C35 P2 118.5(5) . . ?
C37 C36 C35 119.6(7) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 121.1(8) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C39 119.0(9) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C40 C39 C38 120.4(8) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C35 C40 C39 119.9(8) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C46 119.2(7) . . ?
C42 C41 P2 119.6(6) . . ?
C46 C41 P2 121.2(5) . . ?
C41 C42 C43 119.4(8) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 120.9(9) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 120.3(9) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 119.4(9) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C41 120.6(8) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C48 C47 C52 119.0(6) . . ?
C48 C47 P2 117.2(6) . . ?
C52 C47 P2 123.8(5) . . ?
C49 C48 C47 121.4(7) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C49 C50 120.0(7) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 120.1(7) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C52 121.3(7) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C51 C52 C47 118.2(6) . . ?
C51 C52 C53 118.9(6) . . ?
C47 C52 C53 122.7(5) . . ?
N3 C53 N4 104.5(5) . . ?
N3 C53 C52 108.9(5) . . ?
N4 C53 C52 112.1(5) . . ?
N3 C53 H53 110.4 . . ?
N4 C53 H53 110.4 . . ?
C52 C53 H53 110.4 . . ?
O2 C54 N4 126.7(7) . . ?
O2 C54 C55 125.7(7) . . ?
N4 C54 C55 107.6(6) . . ?
N3 C55 C54 104.6(6) . . ?
N3 C55 C56 107.0(6) . . ?
C54 C55 C56 114.1(7) . . ?
N3 C55 H55 110.3 . . ?
C54 C55 H55 110.3 . . ?
C56 C55 H55 110.3 . . ?
C57 C56 C55 102.8(7) . . ?
C57 C56 H56A 111.2 . . ?
C55 C56 H56A 111.2 . . ?
C57 C56 H56B 111.2 . . ?
C55 C56 H56B 111.2 . . ?
H56A C56 H56B 109.1 . . ?
C58 C57 C56 102.8(6) . . ?
C58 C57 C62 113.9(7) . . ?
C56 C57 C62 115.8(8) . . ?
C58 C57 H57 108.0 . . ?
C56 C57 H57 108.0 . . ?
C62 C57 H57 108.0 . . ?
N3 C58 C59 116.1(6) . . ?
N3 C58 C57 100.8(6) . . ?
C59 C58 C57 112.6(6) . . ?
N3 C58 H58 109.0 . . ?
C59 C58 H58 109.0 . . ?
C57 C58 H58 109.0 . . ?
C58 C59 C60 110.6(6) . . ?
C58 C59 H59A 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C61 C60 C59 110.2(7) . . ?
C61 C60 H60A 109.6 . . ?
C59 C60 H60A 109.6 . . ?
C61 C60 H60B 109.6 . . ?
C59 C60 H60B 109.6 . . ?
H60A C60 H60B 108.1 . . ?
C60 C61 C62 111.4(8) . . ?
C60 C61 H61A 109.4 . . ?
C62 C61 H61A 109.4 . . ?
C60 C61 H61B 109.4 . . ?
C62 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C61 C62 C57 113.2(7) . . ?
C61 C62 H62A 108.9 . . ?
C57 C62 H62A 108.9 . . ?
C61 C62 H62B 108.9 . . ?
C57 C62 H62B 108.9 . . ?
H62A C62 H62B 107.8 . . ?
C68 C63 C64 119.4(7) . . ?
C68 C63 N4 120.6(6) . . ?
C64 C63 N4 119.9(7) . . ?
C65 C64 C63 119.6(8) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C66 C65 C64 120.4(8) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C67 C66 C65 119.6(8) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C66 C67 C68 121.2(9) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 H67 119.4 . . ?
C67 C68 C63 119.7(8) . . ?
C67 C68 H68 120.1 . . ?
C63 C68 H68 120.1 . . ?
N5 C69 C70 178.0(13) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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
C13 P1 C1 C6 -124.3(6) . . . . ?
C7 P1 C1 C6 -18.2(7) . . . . ?
Pd1 P1 C1 C6 113.0(6) . . . . ?
C13 P1 C1 C2 58.1(6) . . . . ?
C7 P1 C1 C2 164.2(6) . . . . ?
Pd1 P1 C1 C2 -64.6(6) . . . . ?
C6 C1 C2 C3 1.6(12) . . . . ?
P1 C1 C2 C3 179.2(7) . . . . ?
C1 C2 C3 C4 0.8(14) . . . . ?
C2 C3 C4 C5 -2.8(16) . . . . ?
C3 C4 C5 C6 2.3(17) . . . . ?
C2 C1 C6 C5 -2.1(13) . . . . ?
P1 C1 C6 C5 -179.7(7) . . . . ?
C4 C5 C6 C1 0.2(15) . . . . ?
C13 P1 C7 C12 38.4(7) . . . . ?
C1 P1 C7 C12 -68.9(7) . . . . ?
Pd1 P1 C7 C12 175.5(6) . . . . ?
C13 P1 C7 C12A 12.9(19) . . . . ?
C1 P1 C7 C12A -94.4(19) . . . . ?
Pd1 P1 C7 C12A 150.0(18) . . . . ?
C13 P1 C7 C8A 180.0(19) . . . . ?
C1 P1 C7 C8A 72.7(19) . . . . ?
Pd1 P1 C7 C8A -42.9(19) . . . . ?
C13 P1 C7 C8 -140.0(8) . . . . ?
C1 P1 C7 C8 112.7(8) . . . . ?
Pd1 P1 C7 C8 -2.9(9) . . . . ?
C8A C7 C12A C11A 0.0 . . . . ?
P1 C7 C12A C11A 166.7(14) . . . . ?
C7 C12A C11A C10A 0.0 . . . . ?
C12A C11A C10A C9A 0.0 . . . . ?
C11A C10A C9A C8A 0.0 . . . . ?
C10A C9A C8A C7 0.0 . . . . ?
C12A C7 C8A C9A 0.0 . . . . ?
P1 C7 C8A C9A -167.3(14) . . . . ?
C12 C7 C8 C9 4.2(14) . . . . ?
P1 C7 C8 C9 -177.4(9) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C9 C10 C11 C12 -3.7(19) . . . . ?
C10 C11 C12 C7 5.7(16) . . . . ?
C8 C7 C12 C11 -5.9(13) . . . . ?
P1 C7 C12 C11 175.6(8) . . . . ?
C1 P1 C13 C14 19.8(5) . . . . ?
C7 P1 C13 C14 -86.8(5) . . . . ?
Pd1 P1 C13 C14 132.0(4) . . . . ?
C1 P1 C13 C18 -164.1(5) . . . . ?
C7 P1 C13 C18 89.3(5) . . . . ?
Pd1 P1 C13 C18 -52.0(5) . . . . ?
C18 C13 C14 C15 -0.6(9) . . . . ?
P1 C13 C14 C15 175.6(5) . . . . ?
C13 C14 C15 C16 1.0(10) . . . . ?
C14 C15 C16 C17 -1.0(10) . . . . ?
C15 C16 C17 C18 0.6(10) . . . . ?
C16 C17 C18 C13 -0.2(9) . . . . ?
C16 C17 C18 C19 -177.1(6) . . . . ?
C14 C13 C18 C17 0.2(8) . . . . ?
P1 C13 C18 C17 -175.8(5) . . . . ?
C14 C13 C18 C19 177.0(5) . . . . ?
P1 C13 C18 C19 1.0(8) . . . . ?
C21 N1 C19 N2 30.1(7) . . . . ?
C24 N1 C19 N2 -87.2(8) . . . . ?
C21 N1 C19 C18 -91.6(7) . . . . ?
C24 N1 C19 C18 151.0(7) . . . . ?
C20 N2 C19 N1 -21.2(8) . . . . ?
C29 N2 C19 N1 163.3(6) . . . . ?
C20 N2 C19 C18 98.0(7) . . . . ?
C29 N2 C19 C18 -77.5(8) . . . . ?
C17 C18 C19 N1 109.8(7) . . . . ?
C13 C18 C19 N1 -67.0(7) . . . . ?
C17 C18 C19 N2 -6.7(8) . . . . ?
C13 C18 C19 N2 176.6(5) . . . . ?
C29 N2 C20 O1 -0.6(13) . . . . ?
C19 N2 C20 O1 -176.0(8) . . . . ?
C29 N2 C20 C21 178.5(7) . . . . ?
C19 N2 C20 C21 3.2(8) . . . . ?
C19 N1 C21 C20 -28.4(8) . . . . ?
C24 N1 C21 C20 97.8(7) . . . . ?
C19 N1 C21 C22 -150.6(7) . . . . ?
C24 N1 C21 C22 -24.5(9) . . . . ?
O1 C20 C21 N1 -165.1(8) . . . . ?
N2 C20 C21 N1 15.7(8) . . . . ?
O1 C20 C21 C22 -48.2(12) . . . . ?
N2 C20 C21 C22 132.6(8) . . . . ?
N1 C21 C22 C23 -4.2(10) . . . . ?
C20 C21 C22 C23 -120.0(9) . . . . ?
C21 C22 C23 C28 155.9(9) . . . . ?
C21 C22 C23 C24 30.0(10) . . . . ?
C19 N1 C24 C23 159.4(7) . . . . ?
C21 N1 C24 C23 42.7(8) . . . . ?
C19 N1 C24 C25 37.4(10) . . . . ?
C21 N1 C24 C25 -79.3(8) . . . . ?
C28 C23 C24 N1 -173.3(10) . . . . ?
C22 C23 C24 N1 -44.6(9) . . . . ?
C28 C23 C24 C25 -47.5(13) . . . . ?
C22 C23 C24 C25 81.3(10) . . . . ?
N1 C24 C25 C26 171.0(9) . . . . ?
C23 C24 C25 C26 55.5(12) . . . . ?
C24 C25 C26 C27 -61.2(16) . . . . ?
C25 C26 C27 C28 59.7(19) . . . . ?
C26 C27 C28 C23 -51.0(19) . . . . ?
C24 C23 C28 C27 45.0(17) . . . . ?
C22 C23 C28 C27 -75.4(15) . . . . ?
C20 N2 C29 C34 18.7(11) . . . . ?
C19 N2 C29 C34 -166.5(7) . . . . ?
C20 N2 C29 C30 -160.8(7) . . . . ?
C19 N2 C29 C30 13.9(10) . . . . ?
C34 C29 C30 C31 -1.1(11) . . . . ?
N2 C29 C30 C31 178.4(7) . . . . ?
C29 C30 C31 C32 -0.9(13) . . . . ?
C30 C31 C32 C33 2.6(14) . . . . ?
C31 C32 C33 C34 -2.4(15) . . . . ?
C32 C33 C34 C29 0.4(13) . . . . ?
C30 C29 C34 C33 1.3(11) . . . . ?
N2 C29 C34 C33 -178.2(7) . . . . ?
C41 P2 C35 C40 -0.7(7) . . . . ?
C47 P2 C35 C40 -108.3(7) . . . . ?
Pd1 P2 C35 C40 126.9(6) . . . . ?
C41 P2 C35 C36 177.3(5) . . . . ?
C47 P2 C35 C36 69.8(6) . . . . ?
Pd1 P2 C35 C36 -55.1(6) . . . . ?
C40 C35 C36 C37 0.7(11) . . . . ?
P2 C35 C36 C37 -177.3(6) . . . . ?
C35 C36 C37 C38 -0.8(13) . . . . ?
C36 C37 C38 C39 0.6(15) . . . . ?
C37 C38 C39 C40 -0.3(17) . . . . ?
C36 C35 C40 C39 -0.5(13) . . . . ?
P2 C35 C40 C39 177.5(7) . . . . ?
C38 C39 C40 C35 0.3(16) . . . . ?
C47 P2 C41 C42 178.2(6) . . . . ?
C35 P2 C41 C42 71.6(7) . . . . ?
Pd1 P2 C41 C42 -48.1(7) . . . . ?
C47 P2 C41 C46 -1.4(7) . . . . ?
C35 P2 C41 C46 -108.0(6) . . . . ?
Pd1 P2 C41 C46 132.3(6) . . . . ?
C46 C41 C42 C43 -1.6(13) . . . . ?
P2 C41 C42 C43 178.8(7) . . . . ?
C41 C42 C43 C44 -0.8(15) . . . . ?
C42 C43 C44 C45 3.9(18) . . . . ?
C43 C44 C45 C46 -4.4(19) . . . . ?
C44 C45 C46 C41 1.9(16) . . . . ?
C42 C41 C46 C45 1.1(13) . . . . ?
P2 C41 C46 C45 -179.3(8) . . . . ?
C41 P2 C47 C48 -91.3(5) . . . . ?
C35 P2 C47 C48 15.3(5) . . . . ?
Pd1 P2 C47 C48 133.7(4) . . . . ?
C41 P2 C47 C52 86.0(5) . . . . ?
C35 P2 C47 C52 -167.4(5) . . . . ?
Pd1 P2 C47 C52 -49.0(6) . . . . ?
C52 C47 C48 C49 0.6(10) . . . . ?
P2 C47 C48 C49 178.0(6) . . . . ?
C47 C48 C49 C50 -0.9(12) . . . . ?
C48 C49 C50 C51 1.1(13) . . . . ?
C49 C50 C51 C52 -1.1(14) . . . . ?
C50 C51 C52 C47 0.8(12) . . . . ?
C50 C51 C52 C53 -175.5(7) . . . . ?
C48 C47 C52 C51 -0.6(9) . . . . ?
P2 C47 C52 C51 -177.8(5) . . . . ?
C48 C47 C52 C53 175.6(6) . . . . ?
P2 C47 C52 C53 -1.6(8) . . . . ?
C55 N3 C53 N4 27.4(7) . . . . ?
C58 N3 C53 N4 -93.1(7) . . . . ?
C55 N3 C53 C52 -92.6(6) . . . . ?
C58 N3 C53 C52 146.9(6) . . . . ?
C54 N4 C53 N3 -20.1(7) . . . . ?
C63 N4 C53 N3 167.4(6) . . . . ?
C54 N4 C53 C52 97.7(7) . . . . ?
C63 N4 C53 C52 -74.8(7) . . . . ?
C51 C52 C53 N3 103.1(7) . . . . ?
C47 C52 C53 N3 -73.1(7) . . . . ?
C51 C52 C53 N4 -12.1(9) . . . . ?
C47 C52 C53 N4 171.7(5) . . . . ?
C63 N4 C54 O2 -3.7(13) . . . . ?
C53 N4 C54 O2 -176.0(8) . . . . ?
C63 N4 C54 C55 176.7(6) . . . . ?
C53 N4 C54 C55 4.5(8) . . . . ?
C53 N3 C55 C54 -24.8(8) . . . . ?
C58 N3 C55 C54 103.9(6) . . . . ?
C53 N3 C55 C56 -146.2(6) . . . . ?
C58 N3 C55 C56 -17.5(8) . . . . ?
O2 C54 C55 N3 -167.0(8) . . . . ?
N4 C54 C55 N3 12.5(8) . . . . ?
O2 C54 C55 C56 -50.5(11) . . . . ?
N4 C54 C55 C56 129.1(7) . . . . ?
N3 C55 C56 C57 -10.7(8) . . . . ?
C54 C55 C56 C57 -125.9(7) . . . . ?
C55 C56 C57 C58 34.0(8) . . . . ?
C55 C56 C57 C62 158.9(7) . . . . ?
C53 N3 C58 C59 36.6(9) . . . . ?
C55 N3 C58 C59 -83.5(8) . . . . ?
C53 N3 C58 C57 158.6(6) . . . . ?
C55 N3 C58 C57 38.5(7) . . . . ?
C56 C57 C58 N3 -44.7(8) . . . . ?
C62 C57 C58 N3 -170.7(7) . . . . ?
C56 C57 C58 C59 79.7(8) . . . . ?
C62 C57 C58 C59 -46.4(9) . . . . ?
N3 C58 C59 C60 169.6(7) . . . . ?
C57 C58 C59 C60 54.2(9) . . . . ?
C58 C59 C60 C61 -60.7(9) . . . . ?
C59 C60 C61 C62 59.0(10) . . . . ?
C60 C61 C62 C57 -51.0(12) . . . . ?
C58 C57 C62 C61 44.7(11) . . . . ?
C56 C57 C62 C61 -74.2(11) . . . . ?
C54 N4 C63 C68 -163.7(7) . . . . ?
C53 N4 C63 C68 7.6(9) . . . . ?
C54 N4 C63 C64 16.6(10) . . . . ?
C53 N4 C63 C64 -172.2(6) . . . . ?
C68 C63 C64 C65 1.1(11) . . . . ?
N4 C63 C64 C65 -179.1(7) . . . . ?
C63 C64 C65 C66 -0.3(13) . . . . ?
C64 C65 C66 C67 -0.7(15) . . . . ?
C65 C66 C67 C68 1.0(15) . . . . ?
C66 C67 C68 C63 -0.2(13) . . . . ?
C64 C63 C68 C67 -0.8(11) . . . . ?
N4 C63 C68 C67 179.4(7) . . . . ?

_refine_diff_density_max         0.684
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.079



####################################################################### 
# 
# 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_202408291_auto
_database_code_depnum_ccdc_archive 'CCDC 2413787'
loop_
_audit_author_name
_audit_author_address
Chengguo
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-12-31 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 O2'
_chemical_formula_sum            'C22 H18 O2'
_chemical_formula_weight         314.36
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H21N3O5
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'

_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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   7.83210(10)
_cell_length_b                   7.83210(10)
_cell_length_c                   26.9827(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1655.17(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9117
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7770
_cell_measurement_theta_min      5.6270
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (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    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19060
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.929
_diffrn_reflns_theta_min         5.883
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  15.00   1.00    1.00    --  -33.50  57.00   0.00   65
  2  ω    -26.00  25.00   1.00    1.00    --  -33.50  37.00 120.00   51
  3  ω     65.00 104.00   1.00    1.00    --   36.47  73.00 -93.61   39
  4  ω      6.00  43.00   1.00    1.00    --   36.47  82.00-169.60   37
  5  ω     29.00  71.00   1.00    1.00    --   36.47 -99.00  60.00   42
  6  ω     61.00  92.00   1.00    1.00    --   36.47 178.00-180.00   31
  7  ω     81.00 109.00   1.00    1.00    --   36.47 178.00   0.00   28
  8  ω     15.00  50.00   1.00    1.00    --   36.47  73.00 -93.61   35
  9  ω     63.00 106.00   1.00    1.00    --   36.47  37.00-180.00   43
 10  ω     70.00 104.00   1.00    1.00    --   36.47  57.00-180.00   34
 11  ω     34.00  82.00   1.00    1.00    --   36.47  57.00  60.00   48
 12  ω     54.00  80.00   1.00    1.00    --   36.47  37.00 150.00   26
 13  ω     21.00  47.00   1.00    1.00    --   36.47  57.00 150.00   26
 14  ω     22.00 105.00   1.00    1.00    --   36.47  57.00 120.00   83
 15  ω     62.00  94.00   1.00    1.00    --   36.47 178.00 120.00   32
 16  ω     35.00  71.00   1.00    1.00    --   36.47  57.00 -30.00   36
 17  ω      0.00  26.00   1.00    1.00    --   36.47  92.00  28.76   26
 18  ω     75.00 110.00   1.00    1.00    --   36.47 178.00 -90.00   35
 19  ω     62.00 104.00   1.00    1.00    --   36.47 178.00  90.00   42
 20  ω     35.00  62.00   1.00    1.00    --   36.47  37.00-180.00   27
 21  ω     25.00  81.00   1.00    1.00    --   36.47  37.00 -90.00   56
 22  ω     32.00  58.00   1.00    1.00    --   36.47 -37.00-150.00   26
 23  ω     78.00 103.00   1.00    5.00    --  108.00 -94.00  60.00   25
 24  ω     88.00 123.00   1.00    5.00    --  108.00  45.00-120.00   35
 25  ω    136.00 162.00   1.00    5.00    --  108.00  15.00 -30.00   26
 26  ω     88.00 114.00   1.00    5.00    --  108.00  45.00 -90.00   26
 27  ω    104.00 141.00   1.00    5.00    --  108.00 111.00 -60.00   37
 28  ω     88.00 114.00   1.00    5.00    --  108.00  45.00-180.00   26
 29  ω     51.00  76.00   1.00    5.00    --  108.00-111.00-180.00   25
 30  ω     88.00 133.00   1.00    5.00    --  108.00  45.00-150.00   45
 31  ω     83.00 109.00   1.00    5.00    --  108.00  30.00 -60.00   26
 32  ω    146.00 172.00   1.00    5.00    --  108.00  30.00-120.00   26
 33  ω     63.00 125.00   1.00    5.00    --  108.00 178.00 -90.00   62
 34  ω    133.00 174.00   1.00    5.00    --  108.00  45.00 -60.00   41
 35  ω     85.00 126.00   1.00    5.00    --  108.00  30.00-120.00   41
 36  ω     63.00  97.00   1.00    5.00    --  108.00  15.00 -30.00   34
 37  ω    101.00 128.00   1.00    5.00    --  108.00 -63.00 113.83   27
 38  ω     88.00 114.00   1.00    5.00    --  108.00  45.00 -60.00   26
 39  ω    110.00 135.00   1.00    5.00    --  108.00 -77.00   0.00   25
 40  ω     77.00 103.00   1.00    5.00    --  108.00-111.00 -90.00   26
 41  ω     39.00 103.00   1.00    5.00    --  108.00 -45.00  60.00   64
 42  ω     41.00  75.00   1.00    5.00    --  108.00 -94.00-150.00   34
 43  ω     82.00 110.00   1.00    5.00    --  108.00  30.00-150.00   28
 44  ω    147.00 178.00   1.00    5.00    --  108.00  30.00-150.00   31
 45  ω     88.00 176.00   1.00    5.00    --  108.00  61.00 150.00   88
 46  ω     82.00 116.00   1.00    5.00    --  108.00  30.00-180.00   34
 47  ω    139.00 165.00   1.00    5.00    --  108.00  30.00-180.00   26
 48  ω     83.00 109.00   1.00    5.00    --  108.00  30.00 -90.00   26
 49  ω     81.00 107.00   1.00    5.00    --  108.00  15.00-150.00   26
 50  ω     59.00 125.00   1.00    5.00    --  108.00 -61.00 -30.00   66
 51  ω    142.00 175.00   1.00    5.00    --  108.00  61.00-150.00   33
 52  ω     92.00 141.00   1.00    5.00    --  108.00  30.00  90.00   49
 53  ω    127.00 176.00   1.00    5.00    --  108.00  61.00-180.00   49
 54  ω     68.00  94.00   1.00    5.00    --  108.00 -61.00 120.00   26
 55  ω     88.00 114.00   1.00    5.00    --  108.00  61.00-150.00   26
 56  ω     88.00 113.00   1.00    5.00    --  108.00  61.00-180.00   25
 57  ω     89.00 139.00   1.00    5.00    --  108.00  45.00 150.00   50
 58  ω     95.00 121.00   1.00    5.00    --  108.00  30.00 150.00   26
 59  ω     40.00 109.00   1.00    5.00    --  108.00-111.00 -60.00   69
 60  ω     88.00 114.00   1.00    5.00    --  108.00  61.00-120.00   26
 61  ω    103.00 130.00   1.00    5.00    --  108.00  77.00 -90.00   27
 62  ω    114.00 139.00   1.00    5.00    --  108.00 178.00 -30.00   25
 63  ω     89.00 115.00   1.00    5.00    --  108.00  61.00 -60.00   26
 64  ω    132.00 174.00   1.00    5.00    --  108.00  61.00 -90.00   42
 65  ω     88.00 118.00   1.00    5.00    --  108.00  61.00 -90.00   30
 66  ω     73.00 102.00   1.00    5.00    --  108.00 -94.00 -30.00   29
 67  ω     47.00 100.00   1.00    5.00    --  108.00 -45.00 -30.00   53
 68  ω    109.00 135.00   1.00    5.00    --  108.00 111.00  60.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1079553000
_diffrn_orient_matrix_UB_12      0.0447507000
_diffrn_orient_matrix_UB_13      -0.0459177000
_diffrn_orient_matrix_UB_21      0.1643098000
_diffrn_orient_matrix_UB_22      0.0344915000
_diffrn_orient_matrix_UB_23      -0.0297440000
_diffrn_orient_matrix_UB_31      0.0045012000
_diffrn_orient_matrix_UB_32      -0.1884604000
_diffrn_orient_matrix_UB_33      -0.0163249000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.577
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1534
_reflns_number_total             1610
_reflns_odcompleteness_completeness 89.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (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         0.120
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 553 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.045
_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)+(0.0739P)²+0.1424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1115
_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:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_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 0.38358(17) 1.0489(2) 0.53241(5) 0.0546(4) Uani 1 1 d . . . . .
C1 C -0.1065(2) 1.0450(3) 0.42394(7) 0.0454(4) Uani 1 1 d . . . . .
H1 H -0.1718 1.1009 0.4477 0.055 Uiso 1 1 calc R . . . .
C2 C -0.1786(3) 1.0029(3) 0.37964(8) 0.0596(6) Uani 1 1 d . . . . .
H2 H -0.2925 1.0297 0.3737 0.072 Uiso 1 1 calc R . . . .
C3 C -0.0834(3) 0.9194(3) 0.34279(8) 0.0614(6) Uani 1 1 d . . . . .
H3 H -0.1335 0.8929 0.3125 0.074 Uiso 1 1 calc R . . . .
C4 C 0.0823(3) 0.8777(3) 0.35155(7) 0.0505(5) Uani 1 1 d . . . . .
H4 H 0.1446 0.8214 0.3272 0.061 Uiso 1 1 calc R . . . .
C5 C 0.1617(2) 0.9186(2) 0.39727(6) 0.0397(4) Uani 1 1 d . . . . .
C6 C 0.0659(2) 1.0054(2) 0.43445(6) 0.0355(4) Uani 1 1 d . . . . .
C7 C 0.1450(2) 1.0493(2) 0.48033(6) 0.0347(4) Uani 1 1 d . . . . .
C8 C 0.3143(2) 1.0042(2) 0.48765(6) 0.0399(4) Uani 1 1 d . . . . .
C9 C 0.4077(2) 0.9165(3) 0.45108(7) 0.0463(5) Uani 1 1 d . . . . .
H9 H 0.5208 0.8865 0.4570 0.056 Uiso 1 1 calc R . . . .
C10 C 0.3327(3) 0.8754(2) 0.40694(7) 0.0451(4) Uani 1 1 d . . . . .
H10 H 0.3957 0.8180 0.3829 0.054 Uiso 1 1 calc R . . . .
C11 C 0.5620(3) 1.0455(4) 0.53782(8) 0.0653(7) Uani 1 1 d . . . . .
H11A H 0.5921 1.0860 0.5702 0.098 Uiso 1 1 calc GR . . . .
H11B H 0.6133 1.1176 0.5132 0.098 Uiso 1 1 calc GR . . . .
H11C H 0.6024 0.9306 0.5337 0.098 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
O1 C8 1.370(2) . ?
O1 C11 1.405(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.363(3) . ?
C1 C6 1.414(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.404(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.359(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.418(3) . ?
C5 C6 1.426(2) . ?
C5 C10 1.405(3) . ?
C6 C7 1.426(2) . ?
C7 C7 1.500(3) 7_466 ?
C7 C8 1.387(2) . ?
C8 C9 1.407(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(3) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
C8 O1 C11 118.73(16) . . ?
C2 C1 H1 119.4 . . ?
C2 C1 C6 121.26(18) . . ?
C6 C1 H1 119.4 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.9(2) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.74(19) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.08(18) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.25(18) . . ?
C10 C5 C4 121.69(16) . . ?
C10 C5 C6 119.07(16) . . ?
C1 C6 C5 117.79(15) . . ?
C1 C6 C7 122.42(15) . . ?
C5 C6 C7 119.79(16) . . ?
C6 C7 C7 121.17(17) . 7_466 ?
C8 C7 C6 118.53(14) . . ?
C8 C7 C7 120.29(16) . 7_466 ?
O1 C8 C7 116.05(15) . . ?
O1 C8 C9 122.50(17) . . ?
C7 C8 C9 121.44(16) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.18(17) . . ?
C10 C9 H9 119.9 . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 120.98(15) . . ?
C9 C10 H10 119.5 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
O1 C8 C9 C10 -179.78(17) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C1 C6 C7 C7 -1.7(2) . . . 7_466 ?
C1 C6 C7 C8 179.45(16) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
C2 C1 C6 C7 179.47(19) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C3 C4 C5 C10 179.7(2) . . . . ?
C4 C5 C6 C1 0.8(2) . . . . ?
C4 C5 C6 C7 -179.16(16) . . . . ?
C4 C5 C10 C9 179.63(17) . . . . ?
C5 C6 C7 C7 178.27(14) . . . 7_466 ?
C5 C6 C7 C8 -0.6(2) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C6 C5 C10 C9 -0.5(3) . . . . ?
C6 C7 C8 O1 -179.77(15) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C7 C8 O1 1.3(2) 7_466 . . . ?
C7 C7 C8 C9 -179.08(16) 7_466 . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C9 C10 C5 -0.3(3) . . . . ?
C10 C5 C6 C1 -179.12(17) . . . . ?
C10 C5 C6 C7 0.9(2) . . . . ?
C11 O1 C8 C7 -164.6(2) . . . . ?
C11 O1 C8 C9 15.8(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 1.274
_oxdiff_exptl_absorpt_empirical_full_min 0.913
