# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_hyh7
_database_code_depnum_ccdc_archive 'CCDC 2208008'
loop_
_audit_author_name
_audit_author_address
'Hon Man Lee'
;National Changhua University of Education
Taiwan
;
_audit_update_record             
;
2022-09-19 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 I4 N10 O2 Pd2'
_chemical_formula_weight         1463.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.6520(7)
_cell_length_b                   13.9047(4)
_cell_length_c                   9.4467(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.452(2)
_cell_angle_gamma                90
_cell_volume                     2559.56(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2800
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      18.6

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.159
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.941

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5879
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44328
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.799
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5574
_reflns_number_gt                2815

_reflns_threshold_expression     I>2σ
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX2 (Bruker AXS, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_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)+(0.0741P)²+4.5787P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5574
_refine_ls_number_parameters     306
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1715
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.010
_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
C1 C 0.1807(5) 0.4609(6) 0.9958(9) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.1377(5) 0.5093(7) 1.0755(10) 0.050(2) Uani 1 1 d . . . . .
C3 C 0.0756(6) 0.4598(9) 1.2852(12) 0.086(4) Uani 1 1 d . . . . .
H3A H 0.0583 0.5260 1.2808 0.128 Uiso 1 1 calc R U . . .
H3B H 0.0370 0.4149 1.2690 0.128 Uiso 1 1 calc R U . . .
H3C H 0.1014 0.4479 1.3795 0.128 Uiso 1 1 calc R U . . .
C10 C 0.2215(5) 0.2892(7) 1.0142(10) 0.055(3) Uani 1 1 d . . . . .
H10A H 0.2296 0.2973 0.9136 0.066 Uiso 1 1 calc R U . . .
H10B H 0.1932 0.2307 1.0201 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2895(5) 0.2765(7) 1.1073(12) 0.057(3) Uani 1 1 d . . . . .
C18 C 0.2829(10) 0.6325(10) 0.6277(16) 0.137(7) Uani 1 1 d . . . . .
H18A H 0.2871 0.6720 0.7104 0.164 Uiso 1 1 calc R U . . .
C19 C 0.3030(12) 0.6705(12) 0.5056(18) 0.182(11) Uani 1 1 d . . . . .
H19A H 0.3175 0.7356 0.5019 0.219 Uiso 1 1 calc R U . . .
C20 C 0.3016(9) 0.6121(12) 0.3910(16) 0.125(6) Uani 1 1 d . . . . .
H20A H 0.3145 0.6366 0.3045 0.150 Uiso 1 1 calc R U . . .
C21 C 0.2820(7) 0.5197(10) 0.3979(13) 0.085(4) Uani 1 1 d . . . . .
H21A H 0.2837 0.4768 0.3201 0.103 Uiso 1 1 calc R U . . .
C22 C 0.2595(6) 0.4901(8) 0.5220(12) 0.068(3) Uani 1 1 d . . . . .
H22A H 0.2436 0.4258 0.5259 0.081 Uiso 1 1 calc R U . . .
I1 I 0.33238(4) 0.53979(6) 0.98654(8) 0.0734(3) Uani 1 1 d . . . . .
I2 I 0.10766(4) 0.42813(6) 0.68409(8) 0.0671(3) Uani 1 1 d . . . . .
N1 N 0.1851(4) 0.3707(5) 1.0571(9) 0.052(2) Uani 1 1 d . . . . .
N2 N 0.1486(5) 0.3611(6) 1.1657(9) 0.061(2) Uani 1 1 d . . . . .
N3 N 0.1206(4) 0.4459(7) 1.1757(9) 0.062(2) Uani 1 1 d . . . . .
N4 N 0.3388(5) 0.2399(8) 1.0399(9) 0.073(3) Uani 1 1 d . . . . .
H4B H 0.3363 0.2618 0.9469 0.088 Uiso 0.72 1 d . U P A 1
H4A H 0.3305 0.2223 0.9448 0.088 Uiso 0.28 1 d . U P B 2
N5 N 0.2582(5) 0.5448(6) 0.6387(9) 0.063(2) Uani 1 1 d . . . . .
O1 O 0.2940(4) 0.2947(6) 1.2355(8) 0.079(2) Uani 1 1 d . . . . .
Pd1 Pd 0.21993(4) 0.49747(5) 0.82378(8) 0.0501(2) Uani 1 1 d . . . . .
C12 C 0.4040(6) 0.2300(11) 1.1231(15) 0.085(5) Uani 0.682(11) 1 d G U P C 1
C13 C 0.4548(8) 0.2989(10) 1.1170(18) 0.148(8) Uani 0.682(11) 1 d G U P C 1
H13A H 0.4454 0.3550 1.0604 0.178 Uiso 0.682(11) 1 calc R U P C 1
C14 C 0.5194(7) 0.2857(13) 1.194(2) 0.167(8) Uani 0.682(11) 1 d G U P C 1
H14A H 0.5542 0.3327 1.1896 0.201 Uiso 0.682(11) 1 calc R U P C 1
C15 C 0.5332(6) 0.2036(15) 1.277(2) 0.168(8) Uani 0.682(11) 1 d G U P C 1
H15A H 0.5774 0.1946 1.3290 0.202 Uiso 0.682(11) 1 calc R U P C 1
C16 C 0.4824(8) 0.1348(12) 1.283(2) 0.177(8) Uani 0.682(11) 1 d G U P C 1
H16A H 0.4918 0.0787 1.3393 0.212 Uiso 0.682(11) 1 calc R U P C 1
C17 C 0.4178(7) 0.1480(10) 1.2059(18) 0.128(7) Uani 0.682(11) 1 d G U P C 1
H17A H 0.3831 0.1009 1.2101 0.153 Uiso 0.682(11) 1 calc R U P C 1
C12A C 0.445(2) 0.204(3) 1.204(4) 0.157(9) Uiso 0.318(11) 1 d G U P C 2
H12A H 0.4292 0.2509 1.2661 0.189 Uiso 0.318(11) 1 calc R U P C 2
C13A C 0.4076(16) 0.186(3) 1.072(5) 0.113(11) Uiso 0.318(11) 1 d G U P C 2
C17A C 0.431(2) 0.118(3) 0.981(4) 0.136(17) Uiso 0.318(11) 1 d G U P C 2
H17B H 0.4051 0.1061 0.8906 0.163 Uiso 0.318(11) 1 calc R U P C 2
C16A C 0.491(2) 0.068(3) 1.024(5) 0.17(2) Uiso 0.318(11) 1 d G U P C 2
H16B H 0.5066 0.0213 0.9618 0.205 Uiso 0.318(11) 1 calc R U P C 2
C14A C 0.5282(17) 0.086(3) 1.156(6) 0.173(14) Uiso 0.318(11) 1 d G U P C 2
H14B H 0.5695 0.0513 1.1852 0.207 Uiso 0.318(11) 1 calc R U P C 2
C15A C 0.505(2) 0.154(4) 1.247(4) 0.184(11) Uiso 0.318(11) 1 d G U P C 2
H15B H 0.5308 0.1661 1.3373 0.221 Uiso 0.318(11) 1 calc R U P C 2
C4 C 0.1062(16) 0.607(3) 1.063(4) 0.052(6) Uani 0.622(9) 1 d . U P D 1
C5 C 0.1497(10) 0.6819(15) 1.058(2) 0.085(5) Uani 0.622(9) 1 d . U P D 1
H5A H 0.1977 0.6711 1.0637 0.102 Uiso 0.622(9) 1 calc R U P D 1
C6 C 0.1227(12) 0.7779(15) 1.042(3) 0.094(6) Uani 0.622(9) 1 d . U P D 1
H6A H 0.1526 0.8313 1.0392 0.113 Uiso 0.622(9) 1 calc R U P D 1
C7 C 0.0521(17) 0.792(3) 1.031(5) 0.089(7) Uani 0.622(9) 1 d . U P D 1
H7A H 0.0333 0.8547 1.0240 0.107 Uiso 0.622(9) 1 calc R U P D 1
C8 C 0.0114(10) 0.7158(14) 1.032(2) 0.081(5) Uani 0.622(9) 1 d . U P D 1
H8A H -0.0370 0.7242 1.0181 0.097 Uiso 0.622(9) 1 calc R U P D 1
C9 C 0.0393(9) 0.6228(13) 1.0528(19) 0.068(5) Uani 0.622(9) 1 d . U P D 1
H9A H 0.0092 0.5700 1.0595 0.081 Uiso 0.622(9) 1 calc R U P D 1
C4A C 0.121(3) 0.612(6) 1.064(9) 0.053(10) Uiso 0.378(9) 1 d . U P D 2
C5A C 0.1207(14) 0.667(2) 1.187(3) 0.070(7) Uiso 0.378(9) 1 d . U P D 2
H5AA H 0.1374 0.6415 1.2783 0.084 Uiso 0.378(9) 1 calc R U P D 2
C6A C 0.0945(14) 0.762(2) 1.171(4) 0.070(7) Uiso 0.378(9) 1 d . U P D 2
H6AA H 0.0959 0.8015 1.2528 0.084 Uiso 0.378(9) 1 calc R U P D 2
C7A C 0.069(3) 0.795(6) 1.052(7) 0.080(10) Uiso 0.378(9) 1 d . U P D 2
H7AA H 0.0498 0.8573 1.0507 0.096 Uiso 0.378(9) 1 calc R U P D 2
C8A C 0.0677(18) 0.748(3) 0.921(4) 0.089(8) Uiso 0.378(9) 1 d . U P D 2
H8AA H 0.0491 0.7744 0.8316 0.107 Uiso 0.378(9) 1 calc R U P D 2
C9A C 0.0975(15) 0.654(2) 0.938(4) 0.076(7) Uiso 0.378(9) 1 d . U P D 2
H9AA H 0.1009 0.6175 0.8537 0.091 Uiso 0.378(9) 1 calc R U P D 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
C1 C2 1.378(12) . ?
C1 N1 1.380(11) . ?
C1 Pd1 1.954(9) . ?
C2 N3 1.367(12) . ?
C2 C4A 1.47(8) . ?
C2 C4 1.48(4) . ?
C3 N3 1.458(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C10 N1 1.426(11) . ?
C10 C11 1.513(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O1 1.229(12) . ?
C11 N4 1.328(13) . ?
C18 N5 1.321(15) . ?
C18 C19 1.373(18) . ?
C18 H18A 0.9500 . ?
C19 C20 1.350(19) . ?
C19 H19A 0.9500 . ?
C20 C21 1.346(18) . ?
C20 H20A 0.9500 . ?
C21 C22 1.369(14) . ?
C21 H21A 0.9500 . ?
C22 N5 1.342(13) . ?
C22 H22A 0.9500 . ?
I1 Pd1 2.5909(10) . ?
I2 Pd1 2.6046(10) . ?
N1 N2 1.332(10) . ?
N2 N3 1.310(11) . ?
N4 C12 1.421(13) . ?
N4 C13A 1.54(3) . ?
N4 H4B 0.9248 . ?
N4 H4A 0.9250 . ?
N5 Pd1 2.097(8) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C12A C13A 1.3900 . ?
C12A C15A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C17A 1.3900 . ?
C17A C16A 1.3900 . ?
C17A H17B 0.9500 . ?
C16A C14A 1.3900 . ?
C16A C16A 1.98(7) 3_657 ?
C16A H16B 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14B 0.9500 . ?
C15A H15B 0.9500 . ?
C4 C9 1.32(4) . ?
C4 C5 1.36(4) . ?
C5 C6 1.44(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.39(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.32(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.41(2) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C4A C9A 1.35(9) . ?
C4A C5A 1.39(8) . ?
C5A C6A 1.42(4) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.26(6) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.40(9) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.43(4) . ?
C8A H8AA 0.9500 . ?
C9A H9AA 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 103.0(8) . . ?
C2 C1 Pd1 131.6(7) . . ?
N1 C1 Pd1 125.1(6) . . ?
N3 C2 C1 106.6(8) . . ?
N3 C2 C4A 127(3) . . ?
C1 C2 C4A 125(3) . . ?
N3 C2 C4 120.2(16) . . ?
C1 C2 C4 133.0(17) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C10 C11 111.4(8) . . ?
N1 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N1 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
O1 C11 N4 126.0(10) . . ?
O1 C11 C10 119.6(10) . . ?
N4 C11 C10 114.2(10) . . ?
N5 C18 C19 124.8(14) . . ?
N5 C18 H18A 117.6 . . ?
C19 C18 H18A 117.6 . . ?
C20 C19 C18 117.6(14) . . ?
C20 C19 H19A 121.2 . . ?
C18 C19 H19A 121.2 . . ?
C21 C20 C19 120.8(12) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 117.0(12) . . ?
C20 C21 H21A 121.5 . . ?
C22 C21 H21A 121.5 . . ?
N5 C22 C21 125.2(11) . . ?
N5 C22 H22A 117.4 . . ?
C21 C22 H22A 117.4 . . ?
N2 N1 C1 113.8(7) . . ?
N2 N1 C10 118.6(8) . . ?
C1 N1 C10 127.5(8) . . ?
N3 N2 N1 103.8(7) . . ?
N2 N3 C2 112.8(8) . . ?
N2 N3 C3 118.0(9) . . ?
C2 N3 C3 129.2(9) . . ?
C11 N4 C12 115.7(10) . . ?
C11 N4 C13A 140.3(18) . . ?
C11 N4 H4B 112.2 . . ?
C12 N4 H4B 119.3 . . ?
C11 N4 H4A 121.4 . . ?
C13A N4 H4A 95.8 . . ?
C18 N5 C22 114.3(10) . . ?
C18 N5 Pd1 122.0(9) . . ?
C22 N5 Pd1 123.6(7) . . ?
C1 Pd1 N5 176.3(4) . . ?
C1 Pd1 I1 87.9(3) . . ?
N5 Pd1 I1 93.0(3) . . ?
C1 Pd1 I2 85.7(3) . . ?
N5 Pd1 I2 93.8(2) . . ?
I1 Pd1 I2 170.42(4) . . ?
C13 C12 C17 120.0 . . ?
C13 C12 N4 120.8(11) . . ?
C17 C12 N4 119.1(11) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C12 C17 H17A 120.0 . . ?
C13A C12A C15A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C15A C12A H12A 120.0 . . ?
C17A C13A C12A 120.0 . . ?
C17A C13A N4 124(3) . . ?
C12A C13A N4 116(3) . . ?
C13A C17A C16A 120.0 . . ?
C13A C17A H17B 120.0 . . ?
C16A C17A H17B 120.0 . . ?
C17A C16A C14A 120.0 . . ?
C17A C16A C16A 126(6) . 3_657 ?
C14A C16A C16A 106(6) . 3_657 ?
C17A C16A H16B 120.0 . . ?
C14A C16A H16B 120.0 . . ?
C16A C16A H16B 29.6 3_657 . ?
C16A C14A C15A 120.0 . . ?
C16A C14A H14B 120.0 . . ?
C15A C14A H14B 120.0 . . ?
C14A C15A C12A 120.0 . . ?
C14A C15A H15B 120.0 . . ?
C12A C15A H15B 120.0 . . ?
C9 C4 C5 119(3) . . ?
C9 C4 C2 124(3) . . ?
C5 C4 C2 117(2) . . ?
C4 C5 C6 120(2) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C7 C6 C5 119(2) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C8 C7 C6 119(3) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C7 C8 C9 120(2) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C4 C9 C8 122(2) . . ?
C4 C9 H9A 118.9 . . ?
C8 C9 H9A 118.9 . . ?
C9A C4A C5A 118(6) . . ?
C9A C4A C2 122(6) . . ?
C5A C4A C2 120(6) . . ?
C4A C5A C6A 117(4) . . ?
C4A C5A H5AA 121.3 . . ?
C6A C5A H5AA 121.3 . . ?
C7A C6A C5A 122(5) . . ?
C7A C6A H6AA 118.9 . . ?
C5A C6A H6AA 118.9 . . ?
C6A C7A C8A 126(7) . . ?
C6A C7A H7AA 117.2 . . ?
C8A C7A H7AA 117.2 . . ?
C7A C8A C9A 112(4) . . ?
C7A C8A H8AA 124.2 . . ?
C9A C8A H8AA 124.2 . . ?
C4A C9A C8A 125(5) . . ?
C4A C9A H9AA 117.4 . . ?
C8A C9A H9AA 117.4 . . ?

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
N1 C1 C2 N3 0.2(10) . . . . ?
Pd1 C1 C2 N3 173.6(7) . . . . ?
N1 C1 C2 C4A 173(3) . . . . ?
Pd1 C1 C2 C4A -13(4) . . . . ?
N1 C1 C2 C4 -175(2) . . . . ?
Pd1 C1 C2 C4 -1(2) . . . . ?
N1 C10 C11 O1 36.7(13) . . . . ?
N1 C10 C11 N4 -147.3(9) . . . . ?
N5 C18 C19 C20 -4(4) . . . . ?
C18 C19 C20 C21 -1(3) . . . . ?
C19 C20 C21 C22 4(3) . . . . ?
C20 C21 C22 N5 -3(2) . . . . ?
C2 C1 N1 N2 0.1(11) . . . . ?
Pd1 C1 N1 N2 -173.8(7) . . . . ?
C2 C1 N1 C10 177.8(9) . . . . ?
Pd1 C1 N1 C10 3.8(13) . . . . ?
C11 C10 N1 N2 -82.2(11) . . . . ?
C11 C10 N1 C1 100.2(11) . . . . ?
C1 N1 N2 N3 -0.4(11) . . . . ?
C10 N1 N2 N3 -178.3(8) . . . . ?
N1 N2 N3 C2 0.5(11) . . . . ?
N1 N2 N3 C3 179.1(9) . . . . ?
C1 C2 N3 N2 -0.5(12) . . . . ?
C4A C2 N3 N2 -173(3) . . . . ?
C4 C2 N3 N2 175.2(17) . . . . ?
C1 C2 N3 C3 -178.9(11) . . . . ?
C4A C2 N3 C3 8(4) . . . . ?
C4 C2 N3 C3 -3(2) . . . . ?
O1 C11 N4 C12 -6.3(17) . . . . ?
C10 C11 N4 C12 178.0(10) . . . . ?
O1 C11 N4 C13A 17(3) . . . . ?
C10 C11 N4 C13A -159(3) . . . . ?
C19 C18 N5 C22 6(3) . . . . ?
C19 C18 N5 Pd1 -174.0(17) . . . . ?
C21 C22 N5 C18 -2.0(19) . . . . ?
C21 C22 N5 Pd1 177.7(10) . . . . ?
C11 N4 C12 C13 -97.9(13) . . . . ?
C13A N4 C12 C13 112(3) . . . . ?
C11 N4 C12 C17 85.2(14) . . . . ?
C13A N4 C12 C17 -65(3) . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
N4 C12 C13 C14 -176.9(14) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
N4 C12 C17 C16 176.9(14) . . . . ?
C15A C12A C13A C17A 0.0 . . . . ?
C15A C12A C13A N4 175(3) . . . . ?
C11 N4 C13A C17A 147(2) . . . . ?
C12 N4 C13A C17A -169(4) . . . . ?
C11 N4 C13A C12A -28(3) . . . . ?
C12 N4 C13A C12A 16(2) . . . . ?
C12A C13A C17A C16A 0.0 . . . . ?
N4 C13A C17A C16A -175(3) . . . . ?
C13A C17A C16A C14A 0.0 . . . . ?
C13A C17A C16A C16A 145(6) . . . 3_657 ?
C17A C16A C14A C15A 0.0 . . . . ?
C16A C16A C14A C15A -151(5) 3_657 . . . ?
C16A C14A C15A C12A 0.0 . . . . ?
C13A C12A C15A C14A 0.0 . . . . ?
N3 C2 C4 C9 -51(4) . . . . ?
C1 C2 C4 C9 123(3) . . . . ?
C4A C2 C4 C9 178(26) . . . . ?
N3 C2 C4 C5 132(2) . . . . ?
C1 C2 C4 C5 -54(4) . . . . ?
C4A C2 C4 C5 1(20) . . . . ?
C9 C4 C5 C6 1(5) . . . . ?
C2 C4 C5 C6 178(2) . . . . ?
C4 C5 C6 C7 -1(4) . . . . ?
C5 C6 C7 C8 -2(5) . . . . ?
C6 C7 C8 C9 4(5) . . . . ?
C5 C4 C9 C8 2(5) . . . . ?
C2 C4 C9 C8 -176(2) . . . . ?
C7 C8 C9 C4 -4(4) . . . . ?
N3 C2 C4A C9A -135(4) . . . . ?
C1 C2 C4A C9A 53(6) . . . . ?
C4 C2 C4A C9A -79(21) . . . . ?
N3 C2 C4A C5A 36(6) . . . . ?
C1 C2 C4A C5A -136(4) . . . . ?
C4 C2 C4A C5A 92(23) . . . . ?
C9A C4A C5A C6A 1(6) . . . . ?
C2 C4A C5A C6A -170(3) . . . . ?
C4A C5A C6A C7A 3(6) . . . . ?
C5A C6A C7A C8A -4(8) . . . . ?
C6A C7A C8A C9A 1(8) . . . . ?
C5A C4A C9A C8A -4(7) . . . . ?
C2 C4A C9A C8A 167(4) . . . . ?
C7A C8A C9A C4A 3(6) . . . . ?

_refine_diff_density_max         0.800
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.149

_shelxl_version_number           2014-3


_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_source_type              'Bruker water-cooled sealed X-ray tube'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
####################################################################### 
# 
# 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_hyh04
_database_code_depnum_ccdc_archive 'CCDC 2208183'
loop_
_audit_author_name
_audit_author_address
'Hon Man Lee'
;National Changhua University of Education
Taiwan
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H19 N5 O2 Pd, C H2 Cl2'
_chemical_formula_sum            'C23 H21 Cl2 N5 O2 Pd'
_chemical_melting_point          ?

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         576.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration ?

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'

_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.
;

_cell_length_a                   12.9633(9)
_cell_length_b                   7.2635(5)
_cell_length_c                   24.2734(17)
_cell_angle_alpha                90
_cell_angle_beta                 93.041(5)
_cell_angle_gamma                90
_cell_volume                     2282.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3848
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      22.3
_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    1.079
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.974

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Bruker water-cooled sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37372
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.680
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4978
_reflns_number_gt                3745

_reflns_threshold_expression     I>2σ
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX2 (Bruker AXS, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_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)+(0.0564P)²+1.6011P] 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_number_reflns         4978
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
C1 C 0.8892(3) 0.3862(5) 0.76422(17) 0.0242(9) Uani 1 1 d . . . . .
C2 C 0.9800(3) 0.3283(5) 0.74137(16) 0.0220(8) Uani 1 1 d . . . . .
C3 C 1.0846(3) 0.3130(5) 0.76786(16) 0.0232(8) Uani 1 1 d . . . . .
C4 C 1.0981(3) 0.2246(5) 0.81814(17) 0.0281(9) Uani 1 1 d . . . . .
H4 H 1.0416 0.1637 0.8336 0.034 Uiso 1 1 calc R U . . .
C5 C 1.1947(3) 0.2252(6) 0.84595(19) 0.0330(10) Uani 1 1 d . . . . .
H5 H 1.2035 0.1674 0.8810 0.040 Uiso 1 1 calc R U . . .
C6 C 1.2781(3) 0.3094(6) 0.8230(2) 0.0352(11) Uani 1 1 d . . . . .
H6 H 1.3438 0.3101 0.8423 0.042 Uiso 1 1 calc R U . . .
C7 C 1.2655(3) 0.3924(6) 0.7717(2) 0.0356(11) Uani 1 1 d . . . . .
H7 H 1.3230 0.4473 0.7554 0.043 Uiso 1 1 calc R U . . .
C8 C 1.1695(3) 0.3955(6) 0.74432(18) 0.0295(10) Uani 1 1 d . . . . .
H8 H 1.1610 0.4538 0.7093 0.035 Uiso 1 1 calc R U . . .
C9 C 1.0225(3) 0.2092(6) 0.64585(18) 0.0328(10) Uani 1 1 d . . . . .
H9A H 0.9813 0.1288 0.6208 0.049 Uiso 1 1 calc R U . . .
H9B H 1.0788 0.1381 0.6640 0.049 Uiso 1 1 calc R U . . .
H9C H 1.0514 0.3102 0.6248 0.049 Uiso 1 1 calc R U . . .
C10 C 0.7085(3) 0.4156(5) 0.71745(17) 0.0257(9) Uani 1 1 d . . . . .
H10A H 0.6744 0.3445 0.6868 0.031 Uiso 1 1 calc R U . . .
H10B H 0.7017 0.5476 0.7077 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6492(3) 0.3822(5) 0.76874(17) 0.0253(9) Uani 1 1 d . . . . .
C12 C 0.6472(3) 0.3247(5) 0.86578(17) 0.0245(9) Uani 1 1 d . . . . .
C13 C 0.5563(3) 0.2258(6) 0.86787(19) 0.0298(10) Uani 1 1 d . . . . .
H13 H 0.5266 0.1702 0.8353 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5080(3) 0.2074(6) 0.91761(19) 0.0350(10) Uani 1 1 d . . . . .
H14 H 0.4469 0.1359 0.9193 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5496(3) 0.2940(6) 0.96453(19) 0.0363(11) Uani 1 1 d . . . . .
H15 H 0.5156 0.2855 0.9981 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6404(3) 0.3924(6) 0.96266(18) 0.0317(10) Uani 1 1 d . . . . .
H16 H 0.6673 0.4536 0.9949 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6933(3) 0.4036(5) 0.91415(18) 0.0258(9) Uani 1 1 d . . . . .
C18 C 1.0138(3) 0.4929(6) 0.92029(18) 0.0301(10) Uani 1 1 d . . . . .
H18 H 0.9727 0.4069 0.9389 0.036 Uiso 1 1 calc R U . . .
C19 C 1.1034(3) 0.5551(6) 0.94630(18) 0.0336(10) Uani 1 1 d . . . . .
H19 H 1.1239 0.5129 0.9823 0.040 Uiso 1 1 calc R U . . .
C20 C 1.1635(3) 0.6799(6) 0.91954(19) 0.0350(11) Uani 1 1 d . . . . .
H20 H 1.2258 0.7256 0.9368 0.042 Uiso 1 1 calc R U . . .
C21 C 1.1315(3) 0.7368(6) 0.86735(19) 0.0342(11) Uani 1 1 d . . . . .
H21 H 1.1718 0.8219 0.8479 0.041 Uiso 1 1 calc R U . . .
C22 C 1.0403(3) 0.6688(5) 0.84350(17) 0.0272(9) Uani 1 1 d . . . . .
H22 H 1.0184 0.7086 0.8075 0.033 Uiso 1 1 calc R U . . .
C23 C 0.7270(4) 0.4183(7) 0.55823(19) 0.0413(12) Uani 1 1 d . . . . .
H23A H 0.7344 0.3011 0.5789 0.050 Uiso 1 1 calc R U . . .
H23B H 0.7721 0.5106 0.5774 0.050 Uiso 1 1 calc R U . . .
Cl1 Cl 0.60050(16) 0.4913(3) 0.55918(11) 0.1030(8) Uani 1 1 d . . . . .
Cl2 Cl 0.76855(17) 0.3851(2) 0.49166(7) 0.0800(6) Uani 1 1 d . . . . .
N1 N 0.8194(3) 0.3688(4) 0.72009(13) 0.0236(7) Uani 1 1 d . . . . .
N2 N 0.8579(3) 0.3067(4) 0.67375(14) 0.0254(7) Uani 1 1 d . . . . .
N3 N 0.9568(3) 0.2844(4) 0.68749(14) 0.0239(7) Uani 1 1 d . . . . .
N4 N 0.7025(2) 0.3536(4) 0.81681(13) 0.0232(7) Uani 1 1 d . . . . .
N5 N 0.9817(3) 0.5485(4) 0.86956(14) 0.0245(7) Uani 1 1 d . . . . .
O1 O 0.7852(2) 0.4861(4) 0.91305(12) 0.0285(7) Uani 1 1 d . . . . .
O2 O 0.5543(2) 0.3896(4) 0.76090(12) 0.0307(7) Uani 1 1 d . . . . .
Pd1 Pd 0.84350(2) 0.44790(4) 0.83779(2) 0.02224(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.370(5) . ?
C1 C2 1.393(6) . ?
C1 Pd1 1.963(4) . ?
C2 N3 1.364(5) . ?
C2 C3 1.474(5) . ?
C3 C4 1.382(6) . ?
C3 C8 1.402(6) . ?
C4 C5 1.390(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 N3 1.462(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N1 1.475(5) . ?
C10 C11 1.517(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O2 1.236(5) . ?
C11 N4 1.340(5) . ?
C12 C13 1.383(6) . ?
C12 C17 1.411(5) . ?
C12 N4 1.436(5) . ?
C13 C14 1.395(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(6) . ?
C16 H16 0.9500 . ?
C17 O1 1.335(5) . ?
C18 N5 1.341(5) . ?
C18 C19 1.369(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(5) . ?
C21 H21 0.9500 . ?
C22 N5 1.338(5) . ?
C22 H22 0.9500 . ?
C23 Cl1 1.725(6) . ?
C23 Cl2 1.747(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N1 N2 1.333(5) . ?
N2 N3 1.318(4) . ?
N4 Pd1 1.993(3) . ?
N5 Pd1 2.048(3) . ?
O1 Pd1 2.032(3) . ?

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
N1 C1 C2 101.4(3) . . ?
N1 C1 Pd1 120.9(3) . . ?
C2 C1 Pd1 137.2(3) . . ?
N3 C2 C1 107.7(3) . . ?
N3 C2 C3 123.5(4) . . ?
C1 C2 C3 128.8(4) . . ?
C4 C3 C8 119.6(4) . . ?
C4 C3 C2 119.4(4) . . ?
C8 C3 C2 121.0(4) . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 120.3(4) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 117.6(3) . . ?
N1 C10 H10A 107.9 . . ?
C11 C10 H10A 107.9 . . ?
N1 C10 H10B 107.9 . . ?
C11 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
O2 C11 N4 127.1(4) . . ?
O2 C11 C10 114.2(4) . . ?
N4 C11 C10 118.6(4) . . ?
C13 C12 C17 120.3(4) . . ?
C13 C12 N4 124.7(4) . . ?
C17 C12 N4 114.9(4) . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 121.1(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
O1 C17 C16 121.5(4) . . ?
O1 C17 C12 120.3(4) . . ?
C16 C17 C12 118.2(4) . . ?
N5 C18 C19 122.5(4) . . ?
N5 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 119.1(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 119.2(4) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N5 C22 C21 122.0(4) . . ?
N5 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
Cl1 C23 Cl2 113.3(3) . . ?
Cl1 C23 H23A 108.9 . . ?
Cl2 C23 H23A 108.9 . . ?
Cl1 C23 H23B 108.9 . . ?
Cl2 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
N2 N1 C1 115.5(3) . . ?
N2 N1 C10 116.7(3) . . ?
C1 N1 C10 127.9(3) . . ?
N3 N2 N1 103.3(3) . . ?
N2 N3 C2 112.1(3) . . ?
N2 N3 C9 117.8(3) . . ?
C2 N3 C9 130.0(3) . . ?
C11 N4 C12 119.1(3) . . ?
C11 N4 Pd1 126.3(3) . . ?
C12 N4 Pd1 109.3(2) . . ?
C22 N5 C18 118.4(4) . . ?
C22 N5 Pd1 124.2(3) . . ?
C18 N5 Pd1 117.4(3) . . ?
C17 O1 Pd1 109.3(2) . . ?
C1 Pd1 N4 90.32(15) . . ?
C1 Pd1 O1 173.37(14) . . ?
N4 Pd1 O1 84.10(12) . . ?
C1 Pd1 N5 97.12(15) . . ?
N4 Pd1 N5 172.51(14) . . ?
O1 Pd1 N5 88.42(13) . . ?

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
N1 C1 C2 N3 0.4(4) . . . . ?
Pd1 C1 C2 N3 171.6(3) . . . . ?
N1 C1 C2 C3 -179.5(4) . . . . ?
Pd1 C1 C2 C3 -8.2(7) . . . . ?
N3 C2 C3 C4 -131.2(4) . . . . ?
C1 C2 C3 C4 48.6(6) . . . . ?
N3 C2 C3 C8 52.4(5) . . . . ?
C1 C2 C3 C8 -127.8(5) . . . . ?
C8 C3 C4 C5 2.7(6) . . . . ?
C2 C3 C4 C5 -173.7(4) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
C4 C5 C6 C7 -0.5(7) . . . . ?
C5 C6 C7 C8 1.7(7) . . . . ?
C6 C7 C8 C3 -0.7(7) . . . . ?
C4 C3 C8 C7 -1.5(6) . . . . ?
C2 C3 C8 C7 174.9(4) . . . . ?
N1 C10 C11 O2 -166.6(3) . . . . ?
N1 C10 C11 N4 15.1(5) . . . . ?
C17 C12 C13 C14 1.7(6) . . . . ?
N4 C12 C13 C14 -179.4(4) . . . . ?
C12 C13 C14 C15 2.2(6) . . . . ?
C13 C14 C15 C16 -2.3(7) . . . . ?
C14 C15 C16 C17 -1.5(7) . . . . ?
C15 C16 C17 O1 -174.6(4) . . . . ?
C15 C16 C17 C12 5.3(6) . . . . ?
C13 C12 C17 O1 174.5(3) . . . . ?
N4 C12 C17 O1 -4.5(5) . . . . ?
C13 C12 C17 C16 -5.4(6) . . . . ?
N4 C12 C17 C16 175.6(3) . . . . ?
N5 C18 C19 C20 0.0(7) . . . . ?
C18 C19 C20 C21 -0.4(7) . . . . ?
C19 C20 C21 C22 0.4(7) . . . . ?
C20 C21 C22 N5 -0.1(7) . . . . ?
C2 C1 N1 N2 0.3(4) . . . . ?
Pd1 C1 N1 N2 -172.8(3) . . . . ?
C2 C1 N1 C10 -177.8(4) . . . . ?
Pd1 C1 N1 C10 9.2(5) . . . . ?
C11 C10 N1 N2 146.3(3) . . . . ?
C11 C10 N1 C1 -35.7(5) . . . . ?
C1 N1 N2 N3 -0.8(4) . . . . ?
C10 N1 N2 N3 177.5(3) . . . . ?
N1 N2 N3 C2 1.0(4) . . . . ?
N1 N2 N3 C9 177.6(3) . . . . ?
C1 C2 N3 N2 -0.9(4) . . . . ?
C3 C2 N3 N2 179.0(3) . . . . ?
C1 C2 N3 C9 -177.0(4) . . . . ?
C3 C2 N3 C9 2.9(6) . . . . ?
O2 C11 N4 C12 1.0(6) . . . . ?
C10 C11 N4 C12 179.0(3) . . . . ?
O2 C11 N4 Pd1 -150.5(3) . . . . ?
C10 C11 N4 Pd1 27.6(5) . . . . ?
C13 C12 N4 C11 38.0(5) . . . . ?
C17 C12 N4 C11 -143.0(4) . . . . ?
C13 C12 N4 Pd1 -166.0(3) . . . . ?
C17 C12 N4 Pd1 13.0(4) . . . . ?
C21 C22 N5 C18 -0.3(6) . . . . ?
C21 C22 N5 Pd1 178.0(3) . . . . ?
C19 C18 N5 C22 0.4(6) . . . . ?
C19 C18 N5 Pd1 -178.1(3) . . . . ?
C16 C17 O1 Pd1 173.6(3) . . . . ?
C12 C17 O1 Pd1 -6.3(4) . . . . ?

_refine_diff_density_max         0.753
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.115

_shelxl_version_number           2014-3


_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
####################################################################### 
# 
# 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_hyh07
_database_code_depnum_ccdc_archive 'CCDC 2208009'
loop_
_audit_author_name
_audit_author_address
'Hon Man Lee'
;National Changhua University of Education
Taiwan
;
_audit_update_record             
;
2022-09-19 deposited with the CCDC.	2022-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C37 H31 I N8 O Pd, C3 H7 N O'
_chemical_formula_sum            'C40 H38 I N9 O2 Pd'
_chemical_melting_point          ?

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         910.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   9.9641(7)
_cell_length_b                   20.8540(16)
_cell_length_c                   18.8602(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.447(5)
_cell_angle_gamma                90
_cell_volume                     3795.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3181
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      17.4
_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.019
_exptl_absorpt_coefficient_mu    1.351
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.975

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65172
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_av_R_equivalents  0.1682
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.482
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8293
_reflns_number_gt                4977

_reflns_threshold_expression     I>2σ
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX2 (Bruker AXS, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_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)+(0.1000P)²+0.2898P] 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     SHELXL
_refine_ls_extinction_coef       0.0057(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8293
_refine_ls_number_parameters     483
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2191
_refine_ls_wR_factor_gt          0.1881
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.000
_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 0.28889(6) 0.26111(3) 0.45919(3) 0.0362(2) Uani 1 1 d . . . . .
I1 I 0.54355(7) 0.30959(3) 0.49510(4) 0.0570(3) Uani 1 1 d . . . . .
O1 O 0.3065(6) 0.1236(3) 0.6242(3) 0.0542(17) Uani 1 1 d . . . . .
C1 C 0.2292(8) 0.3348(4) 0.3948(4) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.3234(9) 0.2995(5) 0.2910(5) 0.044(2) Uani 1 1 d . . . . .
C3 C 0.2717(11) 0.2419(5) 0.2745(6) 0.057(3) Uani 1 1 d . . . . .
H3 H 0.1865 0.2301 0.2848 0.068 Uiso 1 1 calc R U . . .
C7 C 0.4440(11) 0.3200(5) 0.2759(6) 0.061(3) Uani 1 1 d . . . . .
H7 H 0.4787 0.3620 0.2888 0.074 Uiso 1 1 calc R U . . .
C4 C 0.3443(14) 0.1980(6) 0.2412(7) 0.081(4) Uani 1 1 d . . . . .
H4 H 0.3098 0.1556 0.2309 0.097 Uiso 1 1 calc R U . . .
C5 C 0.4654(13) 0.2161(7) 0.2236(6) 0.075(4) Uani 1 1 d . . . . .
H5 H 0.5136 0.1869 0.2002 0.090 Uiso 1 1 calc R U . . .
C6 C 0.5145(13) 0.2769(7) 0.2407(7) 0.084(4) Uani 1 1 d . . . . .
H6 H 0.5973 0.2901 0.2285 0.101 Uiso 1 1 calc R U . . .
C10 C 0.0989(10) 0.3994(4) 0.4644(5) 0.046(2) Uani 1 1 d . . . . .
C11 C -0.0380(12) 0.4125(5) 0.4551(6) 0.066(3) Uani 1 1 d . . . . .
H11 H -0.0981 0.4131 0.4073 0.079 Uiso 1 1 calc R U . . .
C12 C -0.0899(15) 0.4250(6) 0.5154(8) 0.084(4) Uani 1 1 d . . . . .
H12 H -0.1853 0.4352 0.5081 0.101 Uiso 1 1 calc R U . . .
C9 C 0.1866(14) 0.3975(6) 0.5348(6) 0.078(4) Uani 1 1 d . . . . .
H9 H 0.2817 0.3870 0.5416 0.094 Uiso 1 1 calc R U . . .
C8 C 0.136(2) 0.4109(6) 0.5937(6) 0.101(5) Uani 1 1 d . . . . .
H8 H 0.1963 0.4120 0.6413 0.122 Uiso 1 1 calc R U . . .
N9 N 0.1756(7) 0.4230(3) 0.2285(4) 0.0464(19) Uani 1 1 d . . . . .
H9A H 0.2324 0.4046 0.2058 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0918(9) 0.4720(4) 0.1912(5) 0.0389(19) Uani 1 1 d . . . . .
C16 C 0.1169(10) 0.4951(5) 0.1261(6) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.1931 0.4782 0.1103 0.066 Uiso 1 1 calc R U . . .
C19 C 0.0378(11) 0.5401(5) 0.0851(6) 0.061(3) Uani 1 1 d . . . . .
H19 H 0.0588 0.5550 0.0415 0.073 Uiso 1 1 calc R U . . .
C18 C -0.1047(11) 0.5453(5) 0.1689(6) 0.061(3) Uani 1 1 d . . . . .
H18 H -0.1818 0.5636 0.1827 0.073 Uiso 1 1 calc R U . . .
C14 C -0.0191(10) 0.4968(4) 0.2142(6) 0.052(2) Uani 1 1 d . . . . .
H14 H -0.0388 0.4826 0.2584 0.062 Uiso 1 1 calc R U . . .
C17 C -0.0718(11) 0.5639(4) 0.1061(5) 0.052(2) Uani 1 1 d . . . . .
H17 H -0.1285 0.5950 0.0760 0.063 Uiso 1 1 calc R U . . .
N1 N 0.2481(7) 0.3442(3) 0.3255(4) 0.0418(17) Uani 1 1 d . . . . .
N2 N 0.1541(7) 0.3859(3) 0.4040(4) 0.0415(17) Uani 1 1 d . . . . .
N3 N 0.1190(8) 0.4286(3) 0.3439(4) 0.0479(19) Uani 1 1 d . . . . .
C30 C 0.0917(9) 0.2340(4) 0.4463(4) 0.039(2) Uani 1 1 d . . . . .
N6 N 0.0600(7) 0.2141(3) 0.5090(4) 0.0409(17) Uani 1 1 d . . . . .
C20 C 0.1568(9) 0.2109(4) 0.5813(5) 0.041(2) Uani 1 1 d . . . . .
H20A H 0.1090 0.1935 0.6172 0.049 Uiso 1 1 calc R U . . .
H20B H 0.1906 0.2545 0.5972 0.049 Uiso 1 1 calc R U . . .
C25 C -0.0767(8) 0.2393(4) 0.3155(5) 0.0349(18) Uani 1 1 d . . . . .
C22 C -0.0318(8) 0.2273(4) 0.3949(4) 0.0356(19) Uani 1 1 d . . . . .
C23 C -0.0862(10) 0.3009(5) 0.2872(5) 0.056(3) Uani 1 1 d . . . . .
H23 H -0.0657 0.3366 0.3195 0.067 Uiso 1 1 calc R U . . .
C24 C -0.1253(12) 0.3112(6) 0.2121(6) 0.072(3) Uani 1 1 d . . . . .
H24 H -0.1298 0.3536 0.1934 0.086 Uiso 1 1 calc R U . . .
N5 N 0.3436(7) 0.1814(3) 0.5264(4) 0.0389(16) Uani 1 1 d . . . . .
C26 C 0.2783(9) 0.1682(4) 0.5782(5) 0.044(2) Uani 1 1 d . . . . .
C27 C 0.4472(9) 0.1393(4) 0.5158(5) 0.044(2) Uani 1 1 d . . . . .
C28 C 0.5610(10) 0.1210(5) 0.5703(6) 0.056(3) Uani 1 1 d . . . . .
H28 H 0.5751 0.1400 0.6174 0.067 Uiso 1 1 calc R U . . .
C29 C 0.4346(10) 0.1153(5) 0.4464(6) 0.058(3) Uani 1 1 d . . . . .
H29 H 0.3633 0.1303 0.4065 0.069 Uiso 1 1 calc R U . . .
N7 N -0.0690(7) 0.1945(4) 0.5009(4) 0.0462(19) Uani 1 1 d . . . . .
N8 N -0.1248(7) 0.2038(3) 0.4314(4) 0.0382(16) Uani 1 1 d . . . . .
C31 C -0.2723(9) 0.1865(5) 0.4008(6) 0.053(2) Uani 1 1 d . . . . .
H31A H -0.2779 0.1436 0.3790 0.079 Uiso 1 1 calc R U . . .
H31B H -0.3154 0.2178 0.3632 0.079 Uiso 1 1 calc R U . . .
H31C H -0.3208 0.1867 0.4401 0.079 Uiso 1 1 calc R U . . .
C34 C -0.1574(10) 0.2606(6) 0.1650(6) 0.063(3) Uani 1 1 d . . . . .
H34 H -0.1836 0.2680 0.1137 0.075 Uiso 1 1 calc R U . . .
C32 C -0.1111(11) 0.1882(5) 0.2657(6) 0.059(3) Uani 1 1 d . . . . .
H32 H -0.1062 0.1454 0.2834 0.070 Uiso 1 1 calc R U . . .
C33 C -0.1520(12) 0.1994(6) 0.1912(6) 0.070(3) Uani 1 1 d . . . . .
H33 H -0.1764 0.1645 0.1582 0.083 Uiso 1 1 calc R U . . .
C35 C -0.008(2) 0.4230(6) 0.5843(9) 0.099(5) Uani 1 1 d . . . . .
H35 H -0.0450 0.4297 0.6254 0.119 Uiso 1 1 calc R U . . .
C37 C 0.6398(12) 0.0506(5) 0.4913(7) 0.061(3) Uani 1 1 d . . . . .
H37 H 0.7063 0.0208 0.4831 0.074 Uiso 1 1 calc R U . . .
C38 C 0.5305(12) 0.0672(5) 0.4349(7) 0.064(3) Uani 1 1 d . . . . .
H38 H 0.5179 0.0471 0.3885 0.077 Uiso 1 1 calc R U . . .
C36 C 0.6551(11) 0.0759(5) 0.5588(6) 0.061(3) Uani 1 1 d . . . . .
H36 H 0.7299 0.0629 0.5981 0.073 Uiso 1 1 calc R U . . .
C39 C 0.1781(9) 0.4005(4) 0.2977(5) 0.041(2) Uani 1 1 d . . . . .
N10 N -0.474(2) 0.5003(10) 0.3349(14) 0.188(13) Uani 0.695(18) 1 d G U P A 1
O2 O -0.324(3) 0.4546(11) 0.2767(17) 0.275(17) Uani 0.695(18) 1 d G U P A 1
C43 C -0.372(2) 0.4603(9) 0.3302(13) 0.212(15) Uani 0.695(18) 1 d G U P A 1
H43A H -0.3336 0.4342 0.3717 0.255 Uiso 0.695(18) 1 calc R U P A 1
C42 C -0.524(4) 0.505(2) 0.400(2) 0.32(3) Uani 0.695(18) 1 d G U P A 1
H42A H -0.5991 0.5371 0.3926 0.478 Uiso 0.695(18) 1 calc R U P A 1
H42B H -0.5599 0.4635 0.4111 0.478 Uiso 0.695(18) 1 calc R U P A 1
H42C H -0.4485 0.5185 0.4416 0.478 Uiso 0.695(18) 1 calc R U P A 1
C41 C -0.540(3) 0.5402(16) 0.273(2) 0.34(3) Uani 0.695(18) 1 d G U P A 1
H41A H -0.6125 0.5663 0.2862 0.504 Uiso 0.695(18) 1 calc R U P A 1
H41B H -0.4713 0.5684 0.2603 0.504 Uiso 0.695(18) 1 calc R U P A 1
H41C H -0.5825 0.5130 0.2311 0.504 Uiso 0.695(18) 1 calc R U P A 1
N10A N -0.564(3) 0.5191(14) 0.3594(13) 0.099(13) Uiso 0.305(18) 1 d G U P A 2
02A O -0.470(3) 0.5030(16) 0.2625(13) 0.102(13) Uiso 0.305(18) 1 d G U P A 2
C43A C -0.477(3) 0.4911(12) 0.3252(13) 0.032(8) Uiso 0.305(18) 1 d G U P A 2
H43B H -0.4162 0.4594 0.3515 0.039 Uiso 0.305(18) 1 calc R U P A 2
C42A C -0.565(5) 0.503(2) 0.4340(16) 0.112(19) Uiso 0.305(18) 1 d G U P A 2
H42D H -0.6359 0.5291 0.4488 0.168 Uiso 0.305(18) 1 calc R U P A 2
H42E H -0.5864 0.4577 0.4371 0.168 Uiso 0.305(18) 1 calc R U P A 2
H42F H -0.4741 0.5126 0.4665 0.168 Uiso 0.305(18) 1 calc R U P A 2
C41A C -0.663(4) 0.567(2) 0.322(2) 0.15(2) Uiso 0.305(18) 1 d G U P A 2
H41D H -0.7178 0.5820 0.3551 0.220 Uiso 0.305(18) 1 calc R U P A 2
H41E H -0.6134 0.6027 0.3070 0.220 Uiso 0.305(18) 1 calc R U P A 2
H41F H -0.7248 0.5472 0.2786 0.220 Uiso 0.305(18) 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
Pd1 C1 1.957(9) . ?
Pd1 C30 2.000(9) . ?
Pd1 N5 2.079(7) . ?
Pd1 I1 2.6575(9) . ?
O1 C26 1.255(10) . ?
C1 N2 1.339(11) . ?
C1 N1 1.380(10) . ?
C2 C3 1.313(13) . ?
C2 C7 1.371(13) . ?
C2 N1 1.448(11) . ?
C3 C4 1.409(15) . ?
C3 H3 0.9500 . ?
C7 C6 1.407(15) . ?
C7 H7 0.9500 . ?
C4 C5 1.381(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.368(18) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C10 C11 1.358(14) . ?
C10 C9 1.397(14) . ?
C10 N2 1.411(11) . ?
C11 C12 1.386(15) . ?
C11 H11 0.9500 . ?
C12 C35 1.354(19) . ?
C12 H12 0.9500 . ?
C9 C8 1.361(17) . ?
C9 H9 0.9500 . ?
C8 C35 1.42(2) . ?
C8 H8 0.9500 . ?
N9 C39 1.381(11) . ?
N9 C15 1.394(11) . ?
N9 H9A 0.8800 . ?
C15 C14 1.384(11) . ?
C15 C16 1.398(12) . ?
C16 C19 1.340(13) . ?
C16 H16 0.9500 . ?
C19 C17 1.347(13) . ?
C19 H19 0.9500 . ?
C18 C17 1.360(14) . ?
C18 C14 1.456(14) . ?
C18 H18 0.9500 . ?
C14 H14 0.9500 . ?
C17 H17 0.9500 . ?
N1 C39 1.398(11) . ?
N2 N3 1.414(9) . ?
N3 C39 1.305(11) . ?
C30 N6 1.363(10) . ?
C30 C22 1.371(11) . ?
N6 N7 1.321(9) . ?
N6 C20 1.462(10) . ?
C20 C26 1.514(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C25 C23 1.386(12) . ?
C25 C32 1.406(12) . ?
C25 C22 1.472(11) . ?
C22 N8 1.376(9) . ?
C23 C24 1.388(14) . ?
C23 H23 0.9500 . ?
C24 C34 1.366(15) . ?
C24 H24 0.9500 . ?
N5 C26 1.331(11) . ?
N5 C27 1.407(11) . ?
C27 C29 1.378(13) . ?
C27 C28 1.381(13) . ?
C28 C36 1.381(13) . ?
C28 H28 0.9500 . ?
C29 C38 1.439(14) . ?
C29 H29 0.9500 . ?
N7 N8 1.303(10) . ?
N8 C31 1.483(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C34 C33 1.363(15) . ?
C34 H34 0.9500 . ?
C32 C33 1.380(14) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C37 C36 1.351(14) . ?
C37 C38 1.363(15) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C36 H36 0.9500 . ?
N10 C43 1.3340 . ?
N10 C42 1.4473 . ?
N10 C41 1.4512 . ?
O2 C43 1.2276 . ?
C43 H43A 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
N10A C43A 1.3339 . ?
N10A C42A 1.4473 . ?
N10A C41A 1.4512 . ?
02A C43A 1.2278 . ?
C43A H43B 0.9500 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 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
C1 Pd1 C30 90.5(3) . . ?
C1 Pd1 N5 177.5(3) . . ?
C30 Pd1 N5 87.0(3) . . ?
C1 Pd1 I1 89.0(2) . . ?
C30 Pd1 I1 170.1(2) . . ?
N5 Pd1 I1 93.48(19) . . ?
N2 C1 N1 102.8(7) . . ?
N2 C1 Pd1 129.7(6) . . ?
N1 C1 Pd1 127.4(7) . . ?
C3 C2 C7 123.2(9) . . ?
C3 C2 N1 118.6(8) . . ?
C7 C2 N1 118.2(9) . . ?
C2 C3 C4 119.1(11) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C2 C7 C6 117.8(11) . . ?
C2 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C5 C4 C3 120.4(12) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 118.7(11) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C7 120.8(10) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C11 C10 C9 119.9(10) . . ?
C11 C10 N2 121.1(9) . . ?
C9 C10 N2 119.0(9) . . ?
C10 C11 C12 120.0(12) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C35 C12 C11 121.4(14) . . ?
C35 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C8 C9 C10 119.9(12) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C8 C35 120.3(13) . . ?
C9 C8 H8 119.9 . . ?
C35 C8 H8 119.9 . . ?
C39 N9 C15 126.4(7) . . ?
C39 N9 H9A 116.8 . . ?
C15 N9 H9A 116.8 . . ?
C14 C15 N9 122.7(8) . . ?
C14 C15 C16 118.6(9) . . ?
N9 C15 C16 118.7(8) . . ?
C19 C16 C15 122.7(10) . . ?
C19 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C19 C17 119.4(10) . . ?
C16 C19 H19 120.3 . . ?
C17 C19 H19 120.3 . . ?
C17 C18 C14 118.4(10) . . ?
C17 C18 H18 120.8 . . ?
C14 C18 H18 120.8 . . ?
C15 C14 C18 118.2(9) . . ?
C15 C14 H14 120.9 . . ?
C18 C14 H14 120.9 . . ?
C19 C17 C18 122.7(10) . . ?
C19 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C1 N1 C39 107.5(7) . . ?
C1 N1 C2 122.8(7) . . ?
C39 N1 C2 129.6(7) . . ?
C1 N2 C10 127.3(7) . . ?
C1 N2 N3 115.5(7) . . ?
C10 N2 N3 117.0(7) . . ?
C39 N3 N2 101.0(7) . . ?
N6 C30 C22 102.8(7) . . ?
N6 C30 Pd1 114.4(6) . . ?
C22 C30 Pd1 142.8(6) . . ?
N7 N6 C30 115.0(7) . . ?
N7 N6 C20 119.4(7) . . ?
C30 N6 C20 125.6(7) . . ?
N6 C20 C26 109.8(7) . . ?
N6 C20 H20A 109.7 . . ?
C26 C20 H20A 109.7 . . ?
N6 C20 H20B 109.7 . . ?
C26 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C23 C25 C32 117.6(8) . . ?
C23 C25 C22 121.6(8) . . ?
C32 C25 C22 120.8(8) . . ?
C30 C22 N8 106.3(7) . . ?
C30 C22 C25 133.9(7) . . ?
N8 C22 C25 119.9(7) . . ?
C25 C23 C24 120.7(10) . . ?
C25 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C34 C24 C23 120.4(11) . . ?
C34 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 N5 C27 119.1(7) . . ?
C26 N5 Pd1 120.7(6) . . ?
C27 N5 Pd1 120.2(5) . . ?
O1 C26 N5 126.4(9) . . ?
O1 C26 C20 116.9(8) . . ?
N5 C26 C20 116.6(8) . . ?
C29 C27 C28 118.0(9) . . ?
C29 C27 N5 117.7(9) . . ?
C28 C27 N5 124.3(8) . . ?
C27 C28 C36 122.4(10) . . ?
C27 C28 H28 118.8 . . ?
C36 C28 H28 118.8 . . ?
C27 C29 C38 119.3(10) . . ?
C27 C29 H29 120.3 . . ?
C38 C29 H29 120.3 . . ?
N8 N7 N6 103.3(6) . . ?
N7 N8 C22 112.6(7) . . ?
N7 N8 C31 119.2(7) . . ?
C22 N8 C31 128.1(7) . . ?
N8 C31 H31A 109.5 . . ?
N8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C34 C24 120.3(10) . . ?
C33 C34 H34 119.8 . . ?
C24 C34 H34 119.8 . . ?
C33 C32 C25 120.8(10) . . ?
C33 C32 H32 119.6 . . ?
C25 C32 H32 119.6 . . ?
C34 C33 C32 120.2(11) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C12 C35 C8 118.4(13) . . ?
C12 C35 H35 120.8 . . ?
C8 C35 H35 120.8 . . ?
C36 C37 C38 121.1(10) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C29 119.3(10) . . ?
C37 C38 H38 120.3 . . ?
C29 C38 H38 120.3 . . ?
C37 C36 C28 119.5(10) . . ?
C37 C36 H36 120.3 . . ?
C28 C36 H36 120.3 . . ?
N3 C39 N9 124.9(8) . . ?
N3 C39 N1 113.1(8) . . ?
N9 C39 N1 122.0(8) . . ?
C43 N10 C42 122.2 . . ?
C43 N10 C41 120.5 . . ?
C42 N10 C41 117.2 . . ?
O2 C43 N10 125.2 . . ?
O2 C43 H43A 117.4 . . ?
N10 C43 H43A 117.4 . . ?
N10 C42 H42A 109.5 . . ?
N10 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N10 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N10 C41 H41A 109.5 . . ?
N10 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N10 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43A N10A C42A 122.2 . . ?
C43A N10A C41A 120.6 . . ?
C42A N10A C41A 117.2 . . ?
02A C43A N10A 125.2 . . ?
02A C43A H43B 117.4 . . ?
N10A C43A H43B 117.4 . . ?
N10A C42A H42D 109.5 . . ?
N10A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
N10A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
N10A C41A H41D 109.5 . . ?
N10A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
N10A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 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
C7 C2 C3 C4 1.7(16) . . . . ?
N1 C2 C3 C4 -179.7(9) . . . . ?
C3 C2 C7 C6 0.3(16) . . . . ?
N1 C2 C7 C6 -178.3(9) . . . . ?
C2 C3 C4 C5 -2.6(18) . . . . ?
C3 C4 C5 C6 1.5(18) . . . . ?
C4 C5 C6 C7 0.5(18) . . . . ?
C2 C7 C6 C5 -1.4(17) . . . . ?
C9 C10 C11 C12 1.0(16) . . . . ?
N2 C10 C11 C12 179.5(9) . . . . ?
C10 C11 C12 C35 -1.6(18) . . . . ?
C11 C10 C9 C8 -2.1(17) . . . . ?
N2 C10 C9 C8 179.4(11) . . . . ?
C10 C9 C8 C35 4(2) . . . . ?
C39 N9 C15 C14 -12.2(13) . . . . ?
C39 N9 C15 C16 170.7(9) . . . . ?
C14 C15 C16 C19 -0.2(15) . . . . ?
N9 C15 C16 C19 177.0(9) . . . . ?
C15 C16 C19 C17 -0.9(17) . . . . ?
N9 C15 C14 C18 -176.5(8) . . . . ?
C16 C15 C14 C18 0.6(13) . . . . ?
C17 C18 C14 C15 0.0(14) . . . . ?
C16 C19 C17 C18 1.5(16) . . . . ?
C14 C18 C17 C19 -1.1(15) . . . . ?
N2 C1 N1 C39 -1.6(9) . . . . ?
Pd1 C1 N1 C39 174.8(6) . . . . ?
N2 C1 N1 C2 -179.1(8) . . . . ?
Pd1 C1 N1 C2 -2.7(11) . . . . ?
C3 C2 N1 C1 65.8(12) . . . . ?
C7 C2 N1 C1 -115.5(9) . . . . ?
C3 C2 N1 C39 -111.1(11) . . . . ?
C7 C2 N1 C39 67.5(12) . . . . ?
N1 C1 N2 C10 176.6(8) . . . . ?
Pd1 C1 N2 C10 0.3(13) . . . . ?
N1 C1 N2 N3 1.3(9) . . . . ?
Pd1 C1 N2 N3 -175.0(6) . . . . ?
C11 C10 N2 C1 -126.6(10) . . . . ?
C9 C10 N2 C1 51.9(13) . . . . ?
C11 C10 N2 N3 48.6(12) . . . . ?
C9 C10 N2 N3 -132.9(9) . . . . ?
C1 N2 N3 C39 -0.4(9) . . . . ?
C10 N2 N3 C39 -176.2(8) . . . . ?
C22 C30 N6 N7 1.4(10) . . . . ?
Pd1 C30 N6 N7 -178.3(6) . . . . ?
C22 C30 N6 C20 179.2(8) . . . . ?
Pd1 C30 N6 C20 -0.6(11) . . . . ?
N7 N6 C20 C26 120.1(8) . . . . ?
C30 N6 C20 C26 -57.5(11) . . . . ?
N6 C30 C22 N8 -0.2(9) . . . . ?
Pd1 C30 C22 N8 179.4(8) . . . . ?
N6 C30 C22 C25 -179.9(9) . . . . ?
Pd1 C30 C22 C25 -0.3(18) . . . . ?
C23 C25 C22 C30 -68.7(13) . . . . ?
C32 C25 C22 C30 111.1(11) . . . . ?
C23 C25 C22 N8 111.6(9) . . . . ?
C32 C25 C22 N8 -68.6(11) . . . . ?
C32 C25 C23 C24 -1.5(14) . . . . ?
C22 C25 C23 C24 178.4(9) . . . . ?
C25 C23 C24 C34 1.1(16) . . . . ?
C27 N5 C26 O1 6.0(13) . . . . ?
Pd1 N5 C26 O1 -176.2(7) . . . . ?
C27 N5 C26 C20 -173.2(7) . . . . ?
Pd1 N5 C26 C20 4.6(10) . . . . ?
N6 C20 C26 O1 -127.1(8) . . . . ?
N6 C20 C26 N5 52.1(10) . . . . ?
C26 N5 C27 C29 125.7(9) . . . . ?
Pd1 N5 C27 C29 -52.1(10) . . . . ?
C26 N5 C27 C28 -54.8(12) . . . . ?
Pd1 N5 C27 C28 127.4(8) . . . . ?
C29 C27 C28 C36 -5.3(15) . . . . ?
N5 C27 C28 C36 175.2(9) . . . . ?
C28 C27 C29 C38 6.7(14) . . . . ?
N5 C27 C29 C38 -173.7(8) . . . . ?
C30 N6 N7 N8 -2.1(10) . . . . ?
C20 N6 N7 N8 -179.9(7) . . . . ?
N6 N7 N8 C22 1.8(9) . . . . ?
N6 N7 N8 C31 179.4(7) . . . . ?
C30 C22 N8 N7 -1.0(10) . . . . ?
C25 C22 N8 N7 178.7(7) . . . . ?
C30 C22 N8 C31 -178.4(8) . . . . ?
C25 C22 N8 C31 1.4(13) . . . . ?
C23 C24 C34 C33 0.4(17) . . . . ?
C23 C25 C32 C33 0.4(14) . . . . ?
C22 C25 C32 C33 -179.4(9) . . . . ?
C24 C34 C33 C32 -1.4(17) . . . . ?
C25 C32 C33 C34 1.0(17) . . . . ?
C11 C12 C35 C8 3(2) . . . . ?
C9 C8 C35 C12 -4(2) . . . . ?
C36 C37 C38 C29 3.8(16) . . . . ?
C27 C29 C38 C37 -6.1(15) . . . . ?
C38 C37 C36 C28 -2.2(16) . . . . ?
C27 C28 C36 C37 2.9(16) . . . . ?
N2 N3 C39 N9 -179.9(8) . . . . ?
N2 N3 C39 N1 -0.7(9) . . . . ?
C15 N9 C39 N3 -12.0(14) . . . . ?
C15 N9 C39 N1 168.9(8) . . . . ?
C1 N1 C39 N3 1.5(10) . . . . ?
C2 N1 C39 N3 178.8(8) . . . . ?
C1 N1 C39 N9 -179.3(7) . . . . ?
C2 N1 C39 N9 -1.9(14) . . . . ?
C42 N10 C43 O2 -179.1 . . . . ?
C41 N10 C43 O2 1.8 . . . . ?
C42A N10A C43A 02A -179.0 . . . . ?
C41A N10A C43A 02A 1.8 . . . . ?

_refine_diff_density_max         1.137
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.172

_shelxl_version_number           2014-3


_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_source_type              'Bruker water-cooled sealed X-ray tube'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
