# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2015584'
loop_
_audit_author_name
_audit_author_address
'Jesus A Miguel'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2020-08-08 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_audit_creation_date             2020-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H32 Ag Cl N O4 P'
_chemical_formula_sum            'C44 H32 Ag Cl N O4 P'
_chemical_formula_weight         812.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C43 H32 N Ag P'
_chemical_oxdiff_usercomment     'yellow prism'
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'
Ag Ag -0.8971 1.1015 '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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.675(2)
_cell_length_b                   10.7526(12)
_cell_length_c                   19.190(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.521(14)
_cell_angle_gamma                90
_cell_volume                     3632.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4776
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.8249
_cell_measurement_theta_min      2.1564
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_preparation       293
_exptl_crystal_recrystallization_method 293
_exptl_crystal_size_max          0.2692
_exptl_crystal_size_mid          0.1184
_exptl_crystal_size_min          0.0667
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15923
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.889
_diffrn_reflns_theta_min         2.203
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -29.00   42.00   1.0000   94.2400
omega____ theta____ kappa____ phi______ frames
    -      -10.5095   77.0000   30.0000 71

#__ type_ start__ end____ width___ exp.time_
  2 omega  -43.00   59.00   1.0000   94.2400
omega____ theta____ kappa____ phi______ frames
    -      -10.5095   77.0000  150.0000 102
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0309924000
_diffrn_orient_matrix_UB_12      -0.0358899000
_diffrn_orient_matrix_UB_13      0.0021658000
_diffrn_orient_matrix_UB_21      0.0229694000
_diffrn_orient_matrix_UB_22      -0.0230772000
_diffrn_orient_matrix_UB_23      0.0350130000
_diffrn_orient_matrix_UB_31      -0.0116488000
_diffrn_orient_matrix_UB_32      0.0500764000
_diffrn_orient_matrix_UB_33      0.0177739000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4797
_reflns_number_total             7991
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7991
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.018
_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)+(0.0423P)²+0.8824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1146
_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. Others
 Sof(O1A)=Sof(O2A)=Sof(O4A)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(O4)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
3.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ag1 Ag 0.37742(2) 0.60741(3) 0.51678(2) 0.07140(14) Uani 1 1 d . . . . .
Cl1 Cl 0.51903(6) 0.38841(8) 0.64308(5) 0.0643(3) Uani 1 1 d . . . . .
P1 P 0.25806(5) 0.51102(8) 0.45862(5) 0.0494(2) Uani 1 1 d . . . . .
O1 O 0.4982(7) 0.4746(6) 0.5835(4) 0.086(3) Uani 0.61(2) 1 d . . P A 1
O2 O 0.4588(8) 0.3072(14) 0.6336(6) 0.144(5) Uani 0.61(2) 1 d . . P A 1
O3 O 0.5428(2) 0.4602(3) 0.70782(17) 0.1168(13) Uani 1 1 d . . . . .
O4 O 0.5802(7) 0.3255(12) 0.6358(8) 0.159(7) Uani 0.61(2) 1 d . . P A 1
N1 N 0.46363(15) 0.7568(2) 0.55698(15) 0.0538(8) Uani 1 1 d . . . . .
C1 C 0.3741(2) 0.8686(3) 0.60371(19) 0.0565(10) Uani 1 1 d . . . . .
C2 C 0.3277(2) 0.9709(3) 0.5762(2) 0.0610(10) Uani 1 1 d . . . . .
H2 H 0.344534 1.035802 0.553648 0.073 Uiso 1 1 calc R . . . .
C3 C 0.2547(2) 0.9752(4) 0.5830(2) 0.0715(12) Uani 1 1 d . . . . .
H3 H 0.224289 1.044434 0.564935 0.086 Uiso 1 1 calc R . . . .
C4 C 0.2269(2) 0.8815(3) 0.61493(19) 0.0563(9) Uani 1 1 d . . . . .
C5 C 0.27460(17) 0.7773(3) 0.64658(18) 0.0518(9) Uani 1 1 d . . . . .
C6 C 0.3506(2) 0.7735(3) 0.64119(18) 0.0573(10) Uani 1 1 d . . . . .
C7 C 0.39787(19) 0.6748(3) 0.67525(18) 0.0536(9) Uani 1 1 d . . . . .
H7 H 0.446856 0.671012 0.673137 0.064 Uiso 1 1 calc R . . . .
C8 C 0.3735(2) 0.5835(4) 0.7117(2) 0.0711(12) Uani 1 1 d . . . . .
H8 H 0.406178 0.519360 0.734873 0.085 Uiso 1 1 calc R . . . .
C9 C 0.2992(2) 0.5867(4) 0.7142(2) 0.0709(11) Uani 1 1 d . . . . .
H9 H 0.283005 0.522839 0.738132 0.085 Uiso 1 1 calc R . . . .
C10 C 0.2497(2) 0.6816(3) 0.68227(18) 0.0568(10) Uani 1 1 d . . . . .
C11 C 0.1733(2) 0.6836(4) 0.68507(19) 0.0600(10) Uani 1 1 d . . . . .
C12 C 0.12450(19) 0.7832(4) 0.65346(19) 0.0559(9) Uani 1 1 d . . . . .
C13 C 0.1475(2) 0.8834(3) 0.61802(19) 0.0567(10) Uani 1 1 d . . . . .
C14 C 0.0990(2) 0.9792(4) 0.5891(2) 0.0772(12) Uani 1 1 d . . . . .
H14 H 0.115082 1.044702 0.566357 0.093 Uiso 1 1 calc R . . . .
C15 C 0.0268(3) 0.9813(5) 0.5928(3) 0.0933(15) Uani 1 1 d . . . . .
H15 H -0.004638 1.048355 0.572360 0.112 Uiso 1 1 calc R . . . .
C16 C 0.0001(2) 0.8897(5) 0.6249(3) 0.0844(14) Uani 1 1 d . . . . .
H16 H -0.048952 0.893528 0.626742 0.101 Uiso 1 1 calc R . . . .
C17 C 0.0480(2) 0.7866(5) 0.6561(2) 0.0765(12) Uani 1 1 d . . . . .
C18 C 0.0239(3) 0.6923(6) 0.6902(3) 0.1009(16) Uani 1 1 d . . . . .
H18 H -0.024995 0.694450 0.692757 0.121 Uiso 1 1 calc R . . . .
C19 C 0.0698(3) 0.5966(5) 0.7203(3) 0.0936(15) Uani 1 1 d . . . . .
H19 H 0.051449 0.533386 0.742777 0.112 Uiso 1 1 calc R . . . .
C20 C 0.1438(3) 0.5876(4) 0.7191(2) 0.0826(13) Uani 1 1 d . . . . .
H20 H 0.173845 0.519503 0.740493 0.099 Uiso 1 1 calc R . . . .
C21 C 0.44985(18) 0.8599(3) 0.59111(18) 0.0506(9) Uani 1 1 d . . . . .
C22 C 0.50187(19) 0.9556(3) 0.61149(18) 0.0533(9) Uani 1 1 d . . . . .
H22 H 0.490765 1.026095 0.634010 0.064 Uiso 1 1 calc R . . . .
C23 C 0.57065(19) 0.9477(3) 0.59878(19) 0.0533(9) Uani 1 1 d . . . . .
C24 C 0.58383(19) 0.8407(3) 0.56456(19) 0.0566(9) Uani 1 1 d . . . . .
H24 H 0.629194 0.830962 0.555063 0.068 Uiso 1 1 calc R . . . .
C25 C 0.52996(19) 0.7503(3) 0.54500(19) 0.0557(9) Uani 1 1 d . . . . .
H25 H 0.539893 0.679562 0.521872 0.067 Uiso 1 1 calc R . . . .
C26 C 0.6293(2) 1.0485(4) 0.6222(3) 0.0799(13) Uani 1 1 d . . . . .
H26A H 0.604506 1.127750 0.617600 0.120 Uiso 1 1 calc GR . . . .
H26B H 0.660365 1.046748 0.591172 0.120 Uiso 1 1 calc GR . . . .
H26C H 0.660514 1.035421 0.672664 0.120 Uiso 1 1 calc GR . . . .
C27 C 0.25448(18) 0.3933(3) 0.38999(19) 0.0505(9) Uani 1 1 d . . . . .
C28 C 0.2969(2) 0.4121(3) 0.3440(2) 0.0656(11) Uani 1 1 d . . . . .
H28 H 0.328927 0.480753 0.351303 0.079 Uiso 1 1 calc R . . . .
C29 C 0.2921(3) 0.3289(5) 0.2869(2) 0.0845(13) Uani 1 1 d . . . . .
H29 H 0.320489 0.342050 0.255866 0.101 Uiso 1 1 calc R . . . .
C30 C 0.2457(3) 0.2287(5) 0.2769(3) 0.0868(15) Uani 1 1 d . . . . .
H30 H 0.242289 0.173392 0.238664 0.104 Uiso 1 1 calc R . . . .
C31 C 0.2043(2) 0.2078(4) 0.3217(3) 0.0821(14) Uani 1 1 d . . . . .
H31 H 0.172961 0.138312 0.314103 0.098 Uiso 1 1 calc R . . . .
C32 C 0.20838(19) 0.2894(3) 0.3788(2) 0.0651(11) Uani 1 1 d . . . . .
H32 H 0.180066 0.274224 0.409583 0.078 Uiso 1 1 calc R . . . .
C33 C 0.18844(17) 0.6245(3) 0.40780(17) 0.0456(8) Uani 1 1 d . . . . .
C34 C 0.1290(2) 0.5976(3) 0.3442(2) 0.0662(11) Uani 1 1 d . . . . .
H34 H 0.124196 0.517818 0.324394 0.079 Uiso 1 1 calc R . . . .
C35 C 0.0765(2) 0.6873(4) 0.3095(2) 0.0764(13) Uani 1 1 d . . . . .
H35 H 0.035823 0.667025 0.267520 0.092 Uiso 1 1 calc R . . . .
C36 C 0.0838(2) 0.8054(4) 0.3363(2) 0.0715(12) Uani 1 1 d . . . . .
H36 H 0.048494 0.865906 0.312655 0.086 Uiso 1 1 calc R . . . .
C37 C 0.1432(2) 0.8345(4) 0.3981(2) 0.0835(14) Uani 1 1 d . . . . .
H37 H 0.148663 0.915243 0.416505 0.100 Uiso 1 1 calc R . . . .
C38 C 0.1954(2) 0.7446(3) 0.4333(2) 0.0695(12) Uani 1 1 d . . . . .
H38 H 0.235977 0.765691 0.475185 0.083 Uiso 1 1 calc R . . . .
C39 C 0.2156(2) 0.4371(3) 0.52038(19) 0.0623(11) Uani 1 1 d . . . . .
C40 C 0.2615(3) 0.3647(4) 0.5776(2) 0.0955(17) Uani 1 1 d . . . . .
H40 H 0.313130 0.357298 0.584749 0.115 Uiso 1 1 calc R . . . .
C41 C 0.2297(5) 0.3024(6) 0.6247(3) 0.124(3) Uani 1 1 d . . . . .
H41 H 0.260043 0.252190 0.662588 0.148 Uiso 1 1 calc R . . . .
C42 C 0.1566(6) 0.3152(7) 0.6151(4) 0.147(3) Uani 1 1 d . . . . .
H42 H 0.136492 0.275160 0.647383 0.177 Uiso 1 1 calc R . . . .
C43 C 0.1104(4) 0.3847(6) 0.5600(4) 0.133(2) Uani 1 1 d . . . . .
H43 H 0.058993 0.390974 0.553774 0.160 Uiso 1 1 calc R . . . .
C44 C 0.1402(3) 0.4468(5) 0.5126(3) 0.0960(15) Uani 1 1 d . . . . .
H44 H 0.108460 0.495786 0.474897 0.115 Uiso 1 1 calc R . . . .
O1A O 0.4517(13) 0.428(2) 0.5917(8) 0.131(10) Uani 0.39(2) 1 d . . P A 2
O2A O 0.5095(17) 0.2711(11) 0.6692(12) 0.134(7) Uani 0.39(2) 1 d . . P A 2
O4A O 0.5789(8) 0.3658(19) 0.6143(11) 0.128(8) Uani 0.39(2) 1 d . . 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
Ag1 P1 2.3719(9) . ?
Ag1 O1 2.614(9) . ?
Ag1 N1 2.222(3) . ?
Ag1 O1A 2.529(14) . ?
Cl1 O1 1.421(6) . ?
Cl1 O2 1.387(8) . ?
Cl1 O3 1.403(3) . ?
Cl1 O4 1.374(10) . ?
Cl1 O1A 1.380(9) . ?
Cl1 O2A 1.390(11) . ?
Cl1 O4A 1.423(12) . ?
P1 C27 1.811(3) . ?
P1 C33 1.812(3) . ?
P1 C39 1.815(4) . ?
N1 C21 1.355(4) . ?
N1 C25 1.335(4) . ?
C1 C2 1.390(5) . ?
C1 C6 1.402(5) . ?
C1 C21 1.516(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.412(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(5) . ?
C4 C5 1.434(5) . ?
C4 C13 1.504(5) . ?
C5 C6 1.458(5) . ?
C5 C10 1.399(5) . ?
C6 C7 1.395(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.405(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(5) . ?
C10 C11 1.446(5) . ?
C11 C12 1.406(5) . ?
C11 C20 1.427(6) . ?
C12 C13 1.415(5) . ?
C12 C17 1.447(5) . ?
C13 C14 1.362(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.343(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.424(6) . ?
C17 C18 1.362(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.341(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(5) . ?
C23 C24 1.387(5) . ?
C23 C26 1.499(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.359(5) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.384(5) . ?
C27 C32 1.383(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.395(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.356(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.353(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(4) . ?
C33 C38 1.371(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.360(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.362(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.379(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.385(5) . ?
C39 C44 1.369(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.408(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.323(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.345(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(7) . ?
C44 H44 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ag1 O1 120.9(2) . . ?
P1 Ag1 O1A 100.6(6) . . ?
N1 Ag1 P1 159.59(7) . . ?
N1 Ag1 O1 79.6(2) . . ?
N1 Ag1 O1A 99.2(6) . . ?
O2 Cl1 O1 108.2(4) . . ?
O2 Cl1 O3 117.8(5) . . ?
O3 Cl1 O1 105.9(3) . . ?
O3 Cl1 O4A 112.4(6) . . ?
O4 Cl1 O1 104.7(6) . . ?
O4 Cl1 O2 110.0(7) . . ?
O4 Cl1 O3 109.5(5) . . ?
O1A Cl1 O3 114.1(5) . . ?
O1A Cl1 O2A 109.8(9) . . ?
O1A Cl1 O4A 114.9(10) . . ?
O2A Cl1 O3 102.7(8) . . ?
O2A Cl1 O4A 101.4(9) . . ?
C27 P1 Ag1 116.61(12) . . ?
C27 P1 C33 103.50(14) . . ?
C27 P1 C39 104.53(17) . . ?
C33 P1 Ag1 110.58(10) . . ?
C33 P1 C39 104.75(17) . . ?
C39 P1 Ag1 115.56(12) . . ?
Cl1 O1 Ag1 135.3(7) . . ?
C21 N1 Ag1 121.8(2) . . ?
C25 N1 Ag1 120.6(2) . . ?
C25 N1 C21 117.6(3) . . ?
C2 C1 C6 120.7(4) . . ?
C2 C1 C21 119.0(3) . . ?
C6 C1 C21 120.3(3) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(4) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 C13 122.3(4) . . ?
C5 C4 C13 118.3(3) . . ?
C4 C5 C6 118.2(3) . . ?
C10 C5 C4 121.4(3) . . ?
C10 C5 C6 120.4(3) . . ?
C1 C6 C5 119.6(3) . . ?
C7 C6 C1 122.6(4) . . ?
C7 C6 C5 117.8(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(4) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 H9 119.1 . . ?
C5 C10 C11 120.1(3) . . ?
C9 C10 C5 118.7(4) . . ?
C9 C10 C11 121.2(4) . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 C20 117.1(4) . . ?
C20 C11 C10 122.9(4) . . ?
C11 C12 C13 122.0(3) . . ?
C11 C12 C17 120.6(4) . . ?
C13 C12 C17 117.4(4) . . ?
C12 C13 C4 118.1(3) . . ?
C14 C13 C4 121.6(4) . . ?
C14 C13 C12 120.3(4) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.5(5) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.2(5) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C12 119.5(4) . . ?
C18 C17 C12 119.2(5) . . ?
C18 C17 C16 121.3(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 118.6 . . ?
C18 C19 C20 122.8(5) . . ?
C20 C19 H19 118.6 . . ?
C11 C20 H20 120.2 . . ?
C19 C20 C11 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
N1 C21 C1 117.7(3) . . ?
N1 C21 C22 121.2(3) . . ?
C22 C21 C1 121.1(3) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C26 122.0(3) . . ?
C24 C23 C22 117.1(3) . . ?
C24 C23 C26 120.9(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.3 . . ?
N1 C25 C24 124.0(3) . . ?
N1 C25 H25 118.0 . . ?
C24 C25 H25 118.0 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P1 118.1(3) . . ?
C32 C27 P1 123.2(3) . . ?
C32 C27 C28 118.6(3) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(5) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(4) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 120.1(4) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 P1 123.8(2) . . ?
C38 C33 P1 118.5(2) . . ?
C38 C33 C34 117.8(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.1(4) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 121.2(3) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 P1 118.2(4) . . ?
C44 C39 P1 123.6(3) . . ?
C44 C39 C40 118.2(5) . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(6) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(7) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.9(8) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.5(7) . . ?
C44 C43 H43 120.3 . . ?
C39 C44 C43 121.0(5) . . ?
C39 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
Cl1 O1A Ag1 146.6(18) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
17 0 14 0.0606 17.0000 0.0000 14.0000 -0.4972 0.8802 0.0516
-21 0 22 0.0509 -21.0000 0.0000 22.0000 0.7011 0.2876 0.6344
2 15 -1 0.1086 2.0000 15.0000 -1.0000 -0.6029 -0.3371 0.7108
-22 0 21 0.0523 -22.0000 0.0000 21.0000 0.7300 0.2296 0.6283
-3 -15 -3 0.1452 -3.0000 -15.0000 -3.0000 0.6251 0.1742 -0.7703
21 0 -22 0.0157 21.0000 -0.0000 -22.0000 -0.7011 -0.2876 -0.6344
-14 1 -16 0.0428 -14.0000 1.0000 -16.0000 0.3637 -0.9045 -0.0718
-17 11 9 0.0758 -17.0000 11.0000 9.0000 0.1532 -0.3307 0.9084

_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2015585'
loop_
_audit_author_name
_audit_author_address
'Jesus A Miguel'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2020-08-08 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_audit_creation_date             2020-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H38 N2 O4 Pd2'
_chemical_formula_sum            'C56 H38 N2 O4 Pd2'
_chemical_formula_weight         1015.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H38 N2 O4 Pd2'
_chemical_oxdiff_usercomment     THF/ETHER
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.6782(8)
_cell_length_b                   17.1192(5)
_cell_length_c                   16.1066(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.206(6)
_cell_angle_gamma                90
_cell_volume                     4620.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5219
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3959
_cell_measurement_theta_min      2.2020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.4132
_exptl_crystal_size_mid          0.3198
_exptl_crystal_size_min          0.1502
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12093
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.461
_diffrn_reflns_theta_min         2.379
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -57.00   36.00   1.0000   11.6900
omega____ theta____ kappa____ phi______ frames
    -       12.4346  -37.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega   19.00   76.00   1.0000   11.6900
omega____ theta____ kappa____ phi______ frames
    -       12.4346   37.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
  3 omega   45.00   99.00   1.0000   11.6900
omega____ theta____ kappa____ phi______ frames
    -       12.4346  179.0000 -150.0000 54
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0055243000
_diffrn_orient_matrix_UB_12      -0.0173874000
_diffrn_orient_matrix_UB_13      -0.0367101000
_diffrn_orient_matrix_UB_21      0.0270475000
_diffrn_orient_matrix_UB_22      -0.0271901000
_diffrn_orient_matrix_UB_23      0.0314971000
_diffrn_orient_matrix_UB_31      -0.0321188000
_diffrn_orient_matrix_UB_32      -0.0259586000
_diffrn_orient_matrix_UB_33      -0.0084751000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4012
_reflns_number_total             5402
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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         0.518
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+0.5378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0841
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C25(H25), C22(H22), C14(H14), C7(H7), C24(H24), C9(H9), C15(H15),
 C20(H20), C8(H8), C16(H16), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.41520(2) 0.38786(2) 0.71686(2) 0.04046(8) Uani 1 1 d . . . . .
O1 O 0.41548(11) 0.48044(10) 0.63748(12) 0.0510(5) Uani 1 1 d . . . . .
O2 O 0.54362(12) 0.46961(11) 0.66693(13) 0.0547(5) Uani 1 1 d . . . . .
N1 N 0.41343(12) 0.29278(12) 0.78662(14) 0.0422(5) Uani 1 1 d . . . . .
C2 C 0.37956(14) 0.31088(15) 0.61658(17) 0.0393(6) Uani 1 1 d . . . . .
C21 C 0.40223(14) 0.22317(15) 0.74124(17) 0.0398(6) Uani 1 1 d . . . . .
C4 C 0.33892(14) 0.27347(15) 0.45616(17) 0.0398(6) Uani 1 1 d . . . . .
C6 C 0.34776(14) 0.17412(15) 0.57177(17) 0.0423(6) Uani 1 1 d . . . . .
C5 C 0.33161(14) 0.19420(15) 0.47884(18) 0.0409(6) Uani 1 1 d . . . . .
C1 C 0.37582(14) 0.23368(14) 0.64136(17) 0.0400(6) Uani 1 1 d . . . . .
C3 C 0.36023(14) 0.32925(15) 0.52436(17) 0.0430(6) Uani 1 1 d . . . . .
H3 H 0.361866 0.381268 0.508620 0.052 Uiso 1 1 calc R . . . .
C27 C 0.47646(18) 0.50127(15) 0.62978(18) 0.0479(7) Uani 1 1 d . . . . .
C13 C 0.32156(15) 0.29433(16) 0.36020(18) 0.0457(6) Uani 1 1 d . . . . .
C12 C 0.29605(15) 0.23489(18) 0.29093(19) 0.0510(7) Uani 1 1 d . . . . .
C11 C 0.28843(15) 0.15623(18) 0.31326(19) 0.0508(7) Uani 1 1 d . . . . .
C25 C 0.43677(17) 0.29349(17) 0.87832(19) 0.0528(7) Uani 1 1 d . . . . .
H25 H 0.443457 0.341466 0.907912 0.063 Uiso 1 1 calc R . . . .
C10 C 0.30592(15) 0.13537(17) 0.4092(2) 0.0481(7) Uani 1 1 d . . . . .
C22 C 0.42115(16) 0.15532(16) 0.79352(19) 0.0526(7) Uani 1 1 d . . . . .
H22 H 0.417454 0.107685 0.764138 0.063 Uiso 1 1 calc R . . . .
C14 C 0.33009(18) 0.36893(18) 0.3344(2) 0.0568(7) Uani 1 1 d . . . . .
H14 H 0.346018 0.408232 0.378814 0.068 Uiso 1 1 calc R . . . .
C7 C 0.33173(18) 0.09670(17) 0.5887(2) 0.0581(8) Uani 1 1 d . . . . .
H7 H 0.338296 0.082860 0.647456 0.070 Uiso 1 1 calc R . . . .
C24 C 0.45108(18) 0.22730(19) 0.9299(2) 0.0604(8) Uani 1 1 d . . . . .
H24 H 0.464552 0.230123 0.992782 0.073 Uiso 1 1 calc R . . . .
C9 C 0.29554(18) 0.06024(17) 0.4323(2) 0.0610(8) Uani 1 1 d . . . . .
H9 H 0.280650 0.021220 0.387626 0.073 Uiso 1 1 calc R . . . .
C17 C 0.27849(17) 0.2549(2) 0.1974(2) 0.0621(8) Uani 1 1 d . . . . .
C23 C 0.44532(18) 0.15619(18) 0.8879(2) 0.0579(7) Uani 1 1 d . . . . .
C15 C 0.3157(2) 0.38817(19) 0.2437(2) 0.0678(9) Uani 1 1 d . . . . .
H15 H 0.324136 0.438934 0.229371 0.081 Uiso 1 1 calc R . . . .
C20 C 0.2629(2) 0.1008(2) 0.2423(2) 0.0719(9) Uani 1 1 d . . . . .
H20 H 0.258359 0.048916 0.256220 0.086 Uiso 1 1 calc R . . . .
C8 C 0.3068(2) 0.04196(18) 0.5204(2) 0.0692(9) Uani 1 1 d . . . . .
H8 H 0.297248 -0.008784 0.533516 0.083 Uiso 1 1 calc R . . . .
C16 C 0.2896(2) 0.3325(2) 0.1770(2) 0.0724(9) Uani 1 1 d . . . . .
H16 H 0.278706 0.345953 0.116672 0.087 Uiso 1 1 calc R . . . .
C18 C 0.2517(2) 0.1964(2) 0.1293(2) 0.0809(11) Uani 1 1 d . . . . .
H18 H 0.239011 0.209221 0.068304 0.097 Uiso 1 1 calc R . . . .
C19 C 0.2441(2) 0.1212(2) 0.1515(3) 0.0822(11) Uani 1 1 d . . . . .
H19 H 0.226281 0.083091 0.105567 0.099 Uiso 1 1 calc R . . . .
C28 C 0.4649(2) 0.5709(2) 0.5683(2) 0.0768(10) Uani 1 1 d . . . . .
H28A H 0.453447 0.553579 0.507025 0.115 Uiso 1 1 calc GR . . . .
H28B H 0.512652 0.601910 0.592479 0.115 Uiso 1 1 calc GR . . . .
H28C H 0.421201 0.601826 0.566129 0.115 Uiso 1 1 calc GR . . . .
C26 C 0.4662(3) 0.0810(2) 0.9421(2) 0.0899(12) Uani 1 1 d . . . . .
H26A H 0.456661 0.037762 0.900523 0.135 Uiso 1 1 calc GR . . . .
H26B H 0.433798 0.075448 0.974273 0.135 Uiso 1 1 calc GR . . . .
H26C H 0.521498 0.081797 0.985995 0.135 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
Pd1 Pd1 2.8614(4) 2_656 ?
Pd1 O1 2.0377(18) . ?
Pd1 O2 2.1868(18) 2_656 ?
Pd1 N1 1.986(2) . ?
Pd1 C2 1.959(2) . ?
O1 C27 1.251(3) . ?
O2 C27 1.250(3) . ?
N1 C21 1.365(3) . ?
N1 C25 1.343(3) . ?
C2 C1 1.391(3) . ?
C2 C3 1.401(3) . ?
C21 C1 1.471(3) . ?
C21 C22 1.386(4) . ?
C4 C5 1.428(3) . ?
C4 C3 1.375(3) . ?
C4 C13 1.476(3) . ?
C6 C5 1.432(3) . ?
C6 C1 1.432(3) . ?
C6 C7 1.412(4) . ?
C5 C10 1.423(4) . ?
C3 H3 0.9300 . ?
C27 C28 1.504(4) . ?
C13 C12 1.427(4) . ?
C13 C14 1.374(4) . ?
C12 C11 1.417(4) . ?
C12 C17 1.435(4) . ?
C11 C10 1.476(4) . ?
C11 C20 1.397(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.360(4) . ?
C10 C9 1.376(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.403(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.361(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.374(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.375(4) . ?
C17 C16 1.405(5) . ?
C17 C18 1.404(5) . ?
C23 C26 1.507(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.355(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.389(5) . ?
C8 H8 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.360(5) . ?
C19 H19 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
O1 Pd1 Pd1 85.70(5) . 2_656 ?
O1 Pd1 O2 86.67(7) . 2_656 ?
O2 Pd1 Pd1 76.57(5) 2_656 2_656 ?
N1 Pd1 Pd1 94.66(6) . 2_656 ?
N1 Pd1 O1 175.95(8) . . ?
N1 Pd1 O2 97.34(8) . 2_656 ?
C2 Pd1 Pd1 102.99(7) . 2_656 ?
C2 Pd1 O1 95.74(9) . . ?
C2 Pd1 O2 177.52(9) . 2_656 ?
C2 Pd1 N1 80.25(9) . . ?
C27 O1 Pd1 122.59(17) . . ?
C27 O2 Pd1 125.90(17) . 2_656 ?
C21 N1 Pd1 116.71(16) . . ?
C25 N1 Pd1 122.44(18) . . ?
C25 N1 C21 119.7(2) . . ?
C1 C2 Pd1 116.38(18) . . ?
C1 C2 C3 119.7(2) . . ?
C3 C2 Pd1 123.90(19) . . ?
N1 C21 C1 112.2(2) . . ?
N1 C21 C22 118.0(2) . . ?
C22 C21 C1 129.8(2) . . ?
C5 C4 C13 119.8(2) . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 C13 121.4(2) . . ?
C5 C6 C1 118.8(2) . . ?
C7 C6 C5 117.5(2) . . ?
C7 C6 C1 123.6(2) . . ?
C4 C5 C6 119.7(2) . . ?
C10 C5 C4 120.6(2) . . ?
C10 C5 C6 119.7(2) . . ?
C2 C1 C21 113.3(2) . . ?
C2 C1 C6 119.9(2) . . ?
C6 C1 C21 126.8(2) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(2) . . ?
C4 C3 H3 118.7 . . ?
O1 C27 C28 114.8(3) . . ?
O2 C27 O1 126.5(2) . . ?
O2 C27 C28 118.8(3) . . ?
C12 C13 C4 119.3(2) . . ?
C14 C13 C4 122.7(2) . . ?
C14 C13 C12 118.0(3) . . ?
C13 C12 C17 119.5(3) . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 C17 119.5(3) . . ?
C12 C11 C10 119.7(2) . . ?
C20 C11 C12 118.3(3) . . ?
C20 C11 C10 122.1(3) . . ?
N1 C25 H25 118.5 . . ?
N1 C25 C24 123.1(3) . . ?
C24 C25 H25 118.5 . . ?
C5 C10 C11 119.7(3) . . ?
C9 C10 C5 119.2(3) . . ?
C9 C10 C11 121.1(3) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.1(3) . . ?
C23 C22 H22 119.0 . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.6(3) . . ?
C15 C14 H14 118.7 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7 119.5 . . ?
C25 C24 H24 120.5 . . ?
C25 C24 C23 119.0(3) . . ?
C23 C24 H24 120.5 . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C16 C17 C12 118.8(3) . . ?
C18 C17 C12 119.1(3) . . ?
C18 C17 C16 122.1(3) . . ?
C22 C23 C26 120.2(3) . . ?
C24 C23 C22 118.0(3) . . ?
C24 C23 C26 121.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C11 C20 H20 119.1 . . ?
C19 C20 C11 121.9(3) . . ?
C19 C20 H20 119.1 . . ?
C7 C8 C9 121.3(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.336 0.750 202.3 40.0 ?
2 0.000 0.664 0.250 202.3 40.6 ?
3 0.500 0.164 0.250 202.3 40.6 ?
4 0.500 0.836 0.750 202.3 40.0 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
23 -2 0 0.0374 23.0000 -2.0000 0.0000 0.1640 0.6797 -0.6860
24 -6 -15 0.0796 24.0000 -6.0000 -15.0000 0.7894 0.3412 -0.4862
18 -1 7 0.0328 18.0000 -1.0000 7.0000 -0.1383 0.7379 -0.6112
-4 5 21 0.1232 -4.0000 5.0000 21.0000 -0.8798 0.4194 -0.1807
0 24 -2 0.2213 -0.0000 24.0000 -2.0000 -0.3439 -0.7151 -0.6087
-3 -24 2 0.1750 -3.0000 -24.0000 2.0000 0.3271 0.6335 0.7050
-24 -1 1 0.0885 -24.0000 -1.0000 1.0000 -0.1541 -0.5938 0.7878
14 -7 -22 0.1368 14.0000 -7.0000 -22.0000 1.0075 -0.1248 -0.0796
-22 -6 19 0.1231 -22.0000 -6.0000 19.0000 -0.7163 0.1655 0.7008
7 23 -4 0.1752 7.0000 23.0000 -4.0000 -0.2138 -0.5608 -0.7903

_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 2015588'
loop_
_audit_author_name
_audit_author_address
'Jesus A Miguel'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_audit_creation_date             2020-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H23 N O2 Pt'
_chemical_formula_sum            'C31 H23 N O2 Pt'
_chemical_formula_weight         636.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H23 N O2 Pt'
_chemical_oxdiff_usercomment     'diclorom hexa'
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'
Pt Pt -1.7033 8.3905 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.8450(2)
_cell_length_b                   19.7471(6)
_cell_length_c                   29.7999(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4616.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5988
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.4836
_cell_measurement_theta_min      2.0462
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.109
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.3654
_exptl_crystal_size_mid          0.1218
_exptl_crystal_size_min          0.0403
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            17667
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.548
_diffrn_reflns_theta_min         2.063
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    2.00  102.00   1.0000   88.1700
omega____ theta____ kappa____ phi______ frames
    -       12.4346    0.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -75.00  -20.00   1.0000   88.1700
omega____ theta____ kappa____ phi______ frames
    -       12.4346    0.0000   60.0000 55
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0697561000
_diffrn_orient_matrix_UB_12      -0.0056582000
_diffrn_orient_matrix_UB_13      0.0146749000
_diffrn_orient_matrix_UB_21      0.0141918000
_diffrn_orient_matrix_UB_22      0.0320024000
_diffrn_orient_matrix_UB_23      0.0101462000
_diffrn_orient_matrix_UB_31      -0.0557526000
_diffrn_orient_matrix_UB_32      0.0152497000
_diffrn_orient_matrix_UB_33      -0.0157759000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4078
_reflns_number_total             5650
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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         0.552
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.069
_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)+(0.0165P)²+2.4096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0596
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C18(H18),
 C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C29(H29)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C)
;
_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
Pt1 Pt 0.55265(2) 0.49477(2) 0.65905(2) 0.04033(6) Uani 1 1 d . . . . .
O1 O 0.6038(4) 0.48506(12) 0.59344(9) 0.0470(7) Uani 1 1 d . . . . .
O2 O 0.6071(4) 0.39250(12) 0.67008(9) 0.0468(7) Uani 1 1 d . . . . .
N1 N 0.5014(4) 0.51495(15) 0.72274(11) 0.0416(8) Uani 1 1 d . . . . .
C1 C 0.4430(5) 0.62308(17) 0.69297(12) 0.0372(9) Uani 1 1 d . . . . .
C2 C 0.4936(5) 0.59098(18) 0.65352(13) 0.0398(9) Uani 1 1 d . . . . .
C3 C 0.4996(5) 0.62803(17) 0.61333(13) 0.0412(9) Uani 1 1 d . . . . .
H3 H 0.533104 0.606021 0.587185 0.049 Uiso 1 1 calc R . . . .
C4 C 0.4578(4) 0.69578(17) 0.61113(12) 0.0369(9) Uani 1 1 d . . . . .
C5 C 0.3915(4) 0.72831(17) 0.65029(12) 0.0335(8) Uani 1 1 d . . . . .
C6 C 0.3776(5) 0.69117(17) 0.69148(12) 0.0365(9) Uani 1 1 d . . . . .
C7 C 0.2937(5) 0.72247(18) 0.72770(13) 0.0427(9) Uani 1 1 d . . . . .
H7 H 0.274227 0.698039 0.753887 0.051 Uiso 1 1 calc R . . . .
C8 C 0.2405(5) 0.7881(2) 0.72498(13) 0.0483(10) Uani 1 1 d . . . . .
H8 H 0.187605 0.807970 0.749616 0.058 Uiso 1 1 calc R . . . .
C9 C 0.2637(5) 0.82578(18) 0.68621(13) 0.0437(10) Uani 1 1 d . . . . .
H9 H 0.230500 0.870987 0.685651 0.052 Uiso 1 1 calc R . . . .
C10 C 0.3350(5) 0.79718(17) 0.64855(12) 0.0356(9) Uani 1 1 d . . . . .
C11 C 0.3500(5) 0.83532(17) 0.60616(12) 0.0373(9) Uani 1 1 d . . . . .
C12 C 0.4214(4) 0.80359(18) 0.56779(13) 0.0378(9) Uani 1 1 d . . . . .
C13 C 0.4770(5) 0.73477(18) 0.56935(12) 0.0369(9) Uani 1 1 d . . . . .
C14 C 0.5491(5) 0.7074(2) 0.53118(14) 0.0492(10) Uani 1 1 d . . . . .
H14 H 0.591773 0.663511 0.532306 0.059 Uiso 1 1 calc R . . . .
C15 C 0.5602(5) 0.7434(2) 0.49098(14) 0.0533(11) Uani 1 1 d . . . . .
H15 H 0.605892 0.722678 0.465651 0.064 Uiso 1 1 calc R . . . .
C16 C 0.5049(5) 0.8081(2) 0.48864(13) 0.0525(11) Uani 1 1 d . . . . .
H16 H 0.512362 0.831703 0.461684 0.063 Uiso 1 1 calc R . . . .
C17 C 0.4357(5) 0.84024(19) 0.52696(14) 0.0438(9) Uani 1 1 d . . . . .
C18 C 0.3759(5) 0.9078(2) 0.52525(15) 0.0538(11) Uani 1 1 d . . . . .
H18 H 0.385267 0.932330 0.498712 0.065 Uiso 1 1 calc R . . . .
C19 C 0.3054(6) 0.9371(2) 0.56178(14) 0.0559(12) Uani 1 1 d . . . . .
H19 H 0.265522 0.981356 0.560126 0.067 Uiso 1 1 calc R . . . .
C20 C 0.2921(5) 0.90125(19) 0.60200(14) 0.0472(10) Uani 1 1 d . . . . .
H20 H 0.242906 0.922292 0.626740 0.057 Uiso 1 1 calc R . . . .
C21 C 0.4638(5) 0.58129(18) 0.73337(13) 0.0406(9) Uani 1 1 d . . . . .
C22 C 0.4628(5) 0.59972(19) 0.77809(13) 0.0446(10) Uani 1 1 d . . . . .
H22 H 0.447550 0.645152 0.785264 0.054 Uiso 1 1 calc R . . . .
C23 C 0.4834(5) 0.5539(2) 0.81256(14) 0.0480(10) Uani 1 1 d . . . . .
C24 C 0.5048(6) 0.4864(2) 0.80032(14) 0.0549(11) Uani 1 1 d . . . . .
H24 H 0.510386 0.453044 0.822269 0.066 Uiso 1 1 calc R . . . .
C25 C 0.5176(5) 0.4693(2) 0.75597(14) 0.0495(10) Uani 1 1 d . . . . .
H25 H 0.538300 0.424287 0.748499 0.059 Uiso 1 1 calc R . . . .
C26 C 0.4872(6) 0.5767(2) 0.86057(14) 0.0638(13) Uani 1 1 d . . . . .
H26A H 0.602951 0.585147 0.869422 0.096 Uiso 1 1 calc GR . . . .
H26B H 0.439564 0.541943 0.879309 0.096 Uiso 1 1 calc GR . . . .
H26C H 0.421681 0.617433 0.863724 0.096 Uiso 1 1 calc GR . . . .
C27 C 0.6659(6) 0.4361(2) 0.52431(13) 0.0576(12) Uani 1 1 d . . . . .
H27A H 0.562227 0.452493 0.511101 0.086 Uiso 1 1 calc GR . . . .
H27B H 0.693729 0.392725 0.511707 0.086 Uiso 1 1 calc GR . . . .
H27C H 0.756589 0.467427 0.518276 0.086 Uiso 1 1 calc GR . . . .
C28 C 0.6428(5) 0.42921(19) 0.57394(13) 0.0439(10) Uani 1 1 d . . . . .
C29 C 0.6603(5) 0.36620(18) 0.59382(13) 0.0451(10) Uani 1 1 d . . . . .
H29 H 0.687640 0.330459 0.574813 0.054 Uiso 1 1 calc R . . . .
C30 C 0.6416(5) 0.35042(18) 0.63903(14) 0.0440(10) Uani 1 1 d . . . . .
C31 C 0.6573(6) 0.27810(19) 0.65328(14) 0.0586(12) Uani 1 1 d . . . . .
H31A H 0.762797 0.271860 0.669093 0.088 Uiso 1 1 calc GR . . . .
H31B H 0.655505 0.249405 0.627281 0.088 Uiso 1 1 calc GR . . . .
H31C H 0.563854 0.266606 0.672617 0.088 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
Pt1 O1 2.005(3) . ?
Pt1 O2 2.090(2) . ?
Pt1 N1 1.981(3) . ?
Pt1 C2 1.962(4) . ?
O1 C28 1.284(4) . ?
O2 C30 1.273(4) . ?
N1 C21 1.380(4) . ?
N1 C25 1.345(5) . ?
C1 C2 1.394(5) . ?
C1 C6 1.440(5) . ?
C1 C21 1.469(5) . ?
C2 C3 1.404(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(5) . ?
C4 C5 1.430(5) . ?
C4 C13 1.472(5) . ?
C5 C6 1.434(5) . ?
C5 C10 1.431(5) . ?
C6 C7 1.407(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(5) . ?
C10 C11 1.475(5) . ?
C11 C12 1.419(5) . ?
C11 C20 1.385(5) . ?
C12 C13 1.428(5) . ?
C12 C17 1.420(5) . ?
C13 C14 1.380(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.353(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.414(6) . ?
C17 C18 1.416(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.351(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.396(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(5) . ?
C23 C24 1.392(5) . ?
C23 C26 1.500(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(6) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.496(5) . ?
C28 C29 1.385(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(5) . ?
C30 C31 1.495(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
O1 Pt1 O2 91.15(10) . . ?
N1 Pt1 O1 173.88(11) . . ?
N1 Pt1 O2 94.88(11) . . ?
C2 Pt1 O1 93.33(13) . . ?
C2 Pt1 O2 175.42(13) . . ?
C2 Pt1 N1 80.67(14) . . ?
C28 O1 Pt1 124.8(2) . . ?
C30 O2 Pt1 124.1(2) . . ?
C21 N1 Pt1 117.0(3) . . ?
C25 N1 Pt1 123.5(3) . . ?
C25 N1 C21 119.2(3) . . ?
C2 C1 C6 120.0(3) . . ?
C2 C1 C21 113.8(3) . . ?
C6 C1 C21 126.1(3) . . ?
C1 C2 Pt1 115.9(3) . . ?
C1 C2 C3 119.5(3) . . ?
C3 C2 Pt1 124.6(3) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(4) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 C13 121.6(3) . . ?
C5 C4 C13 119.5(3) . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 C10 120.7(3) . . ?
C10 C5 C6 119.6(3) . . ?
C5 C6 C1 118.5(3) . . ?
C7 C6 C1 123.6(3) . . ?
C7 C6 C5 117.9(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.3(4) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C5 C10 C11 119.4(3) . . ?
C9 C10 C5 119.1(3) . . ?
C9 C10 C11 121.4(3) . . ?
C12 C11 C10 119.7(3) . . ?
C20 C11 C10 122.0(3) . . ?
C20 C11 C12 118.2(3) . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 C17 119.8(3) . . ?
C17 C12 C13 119.2(3) . . ?
C12 C13 C4 119.6(3) . . ?
C14 C13 C4 122.3(3) . . ?
C14 C13 C12 118.1(3) . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.3(4) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 119.6(4) . . ?
C16 C17 C18 121.4(4) . . ?
C18 C17 C12 119.0(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C11 C20 C19 121.9(4) . . ?
C11 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
N1 C21 C1 111.7(3) . . ?
N1 C21 C22 118.2(3) . . ?
C22 C21 C1 129.9(3) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 C21 123.1(4) . . ?
C23 C22 H22 118.5 . . ?
C22 C23 C24 116.5(4) . . ?
C22 C23 C26 121.2(4) . . ?
C24 C23 C26 122.3(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
N1 C25 C24 122.5(4) . . ?
N1 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
O1 C28 C27 113.5(3) . . ?
O1 C28 C29 127.0(4) . . ?
C29 C28 C27 119.5(3) . . ?
C28 C29 H29 116.4 . . ?
C28 C29 C30 127.3(4) . . ?
C30 C29 H29 116.4 . . ?
O2 C30 C29 125.5(3) . . ?
O2 C30 C31 115.8(4) . . ?
C29 C30 C31 118.7(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -2 42 0.0181 0.0083 -2.0418 42.0011 0.6273 0.3608 -0.6942
0 2 -42 0.0222 -0.0083 2.0418 -42.0011 -0.6273 -0.3608 0.6942
-10 14 2 0.1642 -10.0108 13.9887 2.0465 0.6492 0.3263 0.7392
10 -14 -3 0.1110 10.0106 -13.9877 -3.0466 -0.6638 -0.3364 -0.7234
0 -23 24 0.0266 0.0101 -23.0428 23.9828 0.4816 -0.4941 -0.7303
1 23 -24 0.0297 0.9906 23.0449 -23.9863 -0.5514 0.5083 0.6746

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 2015586'
loop_
_audit_author_name
_audit_author_address
'Jesus A Miguel'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_audit_creation_date             2020-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H23 N O2 Pd'
_chemical_formula_sum            'C31 H23 N O2 Pd'
_chemical_formula_weight         547.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H23 N O2 Pd'
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'

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

_cell_length_a                   7.9934(3)
_cell_length_b                   15.8415(8)
_cell_length_c                   18.4651(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.105(4)
_cell_angle_gamma                90
_cell_volume                     2301.92(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3037
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.4703
_cell_measurement_theta_min      2.2362
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.2567
_exptl_crystal_size_mid          0.1406
_exptl_crystal_size_min          0.0509
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11795
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.536
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -100.00  -56.00   1.0000   22.6900
omega____ theta____ kappa____ phi______ frames
    -      -11.8877  179.0000  -90.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega  -72.00    0.00   1.0000   22.6900
omega____ theta____ kappa____ phi______ frames
    -      -11.8877  -77.0000  -60.0000 72

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   64.00   1.0000   22.6900
omega____ theta____ kappa____ phi______ frames
    -      -11.8877   37.0000 -150.0000 83
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0848006000
_diffrn_orient_matrix_UB_12      -0.0146472000
_diffrn_orient_matrix_UB_13      0.0099489000
_diffrn_orient_matrix_UB_21      -0.0220534000
_diffrn_orient_matrix_UB_22      -0.0207904000
_diffrn_orient_matrix_UB_23      0.0310248000
_diffrn_orient_matrix_UB_31      -0.0213406000
_diffrn_orient_matrix_UB_32      -0.0368217000
_diffrn_orient_matrix_UB_33      -0.0214697000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3181
_reflns_number_total             5480
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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         0.539
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      0.998
_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)+(0.0246P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C18(H18),
 C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C29(H29)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C)
;
_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
Pd1 Pd 0.15185(3) 0.12876(2) 0.44915(2) 0.04620(12) Uani 1 1 d . . . . .
O1 O 0.0201(3) 0.20531(18) 0.37053(13) 0.0561(8) Uani 1 1 d . . . . .
O2 O 0.0798(3) 0.02419(18) 0.38131(13) 0.0549(8) Uani 1 1 d . . . . .
N1 N 0.2871(4) 0.0541(2) 0.52552(15) 0.0444(8) Uani 1 1 d . . . . .
C1 C 0.4942(4) 0.1642(3) 0.57358(19) 0.0437(10) Uani 1 1 d . . . . .
C2 C 0.6643(5) 0.1779(3) 0.6028(2) 0.0562(11) Uani 1 1 d . . . . .
H2 H 0.735471 0.131636 0.614704 0.067 Uiso 1 1 calc R . . . .
C3 C 0.7296(5) 0.2568(3) 0.6146(2) 0.0579(12) Uani 1 1 d . . . . .
H3 H 0.845964 0.262876 0.630631 0.069 Uiso 1 1 calc R . . . .
C4 C 0.6298(5) 0.3286(3) 0.60373(18) 0.0447(10) Uani 1 1 d . . . . .
C5 C 0.4529(4) 0.3175(3) 0.57362(18) 0.0424(10) Uani 1 1 d . . . . .
C6 C 0.3877(4) 0.2355(3) 0.55276(18) 0.0416(10) Uani 1 1 d . . . . .
C7 C 0.2208(4) 0.2276(3) 0.51149(18) 0.0444(10) Uani 1 1 d . . . . .
C8 C 0.1175(5) 0.2970(3) 0.5058(2) 0.0532(11) Uani 1 1 d . . . . .
H8 H 0.004655 0.291377 0.483113 0.064 Uiso 1 1 calc R . . . .
C9 C 0.1747(5) 0.3747(3) 0.5325(2) 0.0522(11) Uani 1 1 d . . . . .
H9 H 0.097615 0.419081 0.529770 0.063 Uiso 1 1 calc R . . . .
C10 C 0.3431(5) 0.3894(3) 0.56325(17) 0.0443(10) Uani 1 1 d . . . . .
C11 C 0.4107(5) 0.4743(3) 0.58153(18) 0.0471(10) Uani 1 1 d . . . . .
C12 C 0.5878(5) 0.4843(3) 0.60882(18) 0.0474(10) Uani 1 1 d . . . . .
C13 C 0.6978(5) 0.4136(3) 0.61918(19) 0.0486(11) Uani 1 1 d . . . . .
C14 C 0.8697(5) 0.4281(3) 0.6432(2) 0.0617(13) Uani 1 1 d . . . . .
H14 H 0.944222 0.382575 0.649140 0.074 Uiso 1 1 calc R . . . .
C15 C 0.9334(6) 0.5092(4) 0.6586(2) 0.0749(15) Uani 1 1 d . . . . .
H15 H 1.049057 0.516718 0.675573 0.090 Uiso 1 1 calc R . . . .
C16 C 0.8307(7) 0.5763(4) 0.6494(2) 0.0762(15) Uani 1 1 d . . . . .
H16 H 0.875439 0.630044 0.659739 0.091 Uiso 1 1 calc R . . . .
C17 C 0.6546(6) 0.5662(3) 0.6241(2) 0.0603(12) Uani 1 1 d . . . . .
C18 C 0.5467(7) 0.6358(3) 0.6125(2) 0.0745(14) Uani 1 1 d . . . . .
H18 H 0.590566 0.689750 0.622512 0.089 Uiso 1 1 calc R . . . .
C19 C 0.3786(7) 0.6258(3) 0.5868(2) 0.0717(13) Uani 1 1 d . . . . .
H19 H 0.308249 0.672862 0.579567 0.086 Uiso 1 1 calc R . . . .
C20 C 0.3102(6) 0.5461(3) 0.5711(2) 0.0605(12) Uani 1 1 d . . . . .
H20 H 0.194509 0.540702 0.553231 0.073 Uiso 1 1 calc R . . . .
C21 C 0.4298(5) 0.0769(3) 0.57273(19) 0.0440(10) Uani 1 1 d . . . . .
C22 C 0.5109(5) 0.0170(3) 0.6221(2) 0.0514(11) Uani 1 1 d . . . . .
H22 H 0.605018 0.033624 0.656140 0.062 Uiso 1 1 calc R . . . .
C23 C 0.4590(5) -0.0647(3) 0.6227(2) 0.0517(11) Uani 1 1 d . . . . .
C24 C 0.3146(5) -0.0858(3) 0.5729(2) 0.0557(11) Uani 1 1 d . . . . .
H24 H 0.273068 -0.140785 0.570877 0.067 Uiso 1 1 calc R . . . .
C25 C 0.2339(5) -0.0257(3) 0.5269(2) 0.0524(11) Uani 1 1 d . . . . .
H25 H 0.135978 -0.041118 0.494569 0.063 Uiso 1 1 calc R . . . .
C26 C 0.5512(6) -0.1289(3) 0.6742(2) 0.0719(13) Uani 1 1 d . . . . .
H26A H 0.595537 -0.172174 0.646424 0.108 Uiso 1 1 calc GR . . . .
H26B H 0.474212 -0.153642 0.702643 0.108 Uiso 1 1 calc GR . . . .
H26C H 0.643062 -0.102175 0.706525 0.108 Uiso 1 1 calc GR . . . .
C27 C -0.1377(5) 0.2516(3) 0.2586(2) 0.0709(14) Uani 1 1 d . . . . .
H27A H -0.195393 0.289589 0.286411 0.106 Uiso 1 1 calc GR . . . .
H27B H -0.217523 0.228492 0.218613 0.106 Uiso 1 1 calc GR . . . .
H27C H -0.050474 0.281538 0.239575 0.106 Uiso 1 1 calc GR . . . .
C28 C -0.0589(5) 0.1812(3) 0.3077(2) 0.0522(11) Uani 1 1 d . . . . .
C29 C -0.0797(5) 0.0998(3) 0.2826(2) 0.0545(12) Uani 1 1 d . . . . .
H29 H -0.141695 0.092912 0.235408 0.065 Uiso 1 1 calc R . . . .
C30 C -0.0195(5) 0.0265(3) 0.3190(2) 0.0515(11) Uani 1 1 d . . . . .
C31 C -0.0706(6) -0.0587(3) 0.2865(2) 0.0725(14) Uani 1 1 d . . . . .
H31A H 0.028702 -0.088661 0.278165 0.109 Uiso 1 1 calc GR . . . .
H31B H -0.147223 -0.051673 0.240727 0.109 Uiso 1 1 calc GR . . . .
H31C H -0.125792 -0.090224 0.320012 0.109 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
Pd1 O1 2.037(3) . ?
Pd1 O2 2.096(3) . ?
Pd1 N1 2.005(3) . ?
Pd1 C7 1.964(4) . ?
O1 C28 1.278(4) . ?
O2 C30 1.278(4) . ?
N1 C21 1.358(4) . ?
N1 C25 1.336(5) . ?
C1 C2 1.389(5) . ?
C1 C6 1.427(5) . ?
C1 C21 1.474(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(6) . ?
C4 C5 1.437(5) . ?
C4 C13 1.461(6) . ?
C5 C6 1.428(5) . ?
C5 C10 1.430(5) . ?
C6 C7 1.421(5) . ?
C7 C8 1.367(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(5) . ?
C10 C11 1.466(6) . ?
C11 C12 1.426(5) . ?
C11 C20 1.387(6) . ?
C12 C13 1.415(6) . ?
C12 C17 1.414(6) . ?
C13 C14 1.387(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.336(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.412(6) . ?
C17 C18 1.393(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.353(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.360(6) . ?
C23 C24 1.385(5) . ?
C23 C26 1.495(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.361(5) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.503(6) . ?
C28 C29 1.371(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(6) . ?
C30 C31 1.505(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
O1 Pd1 O2 89.49(11) . . ?
N1 Pd1 O1 178.50(11) . . ?
N1 Pd1 O2 90.68(12) . . ?
C7 Pd1 O1 89.98(14) . . ?
C7 Pd1 O2 179.11(13) . . ?
C7 Pd1 N1 89.83(15) . . ?
C28 O1 Pd1 125.5(3) . . ?
C30 O2 Pd1 125.2(3) . . ?
C21 N1 Pd1 125.7(3) . . ?
C25 N1 Pd1 116.0(3) . . ?
C25 N1 C21 118.3(3) . . ?
C2 C1 C6 118.6(4) . . ?
C2 C1 C21 117.8(4) . . ?
C6 C1 C21 123.3(3) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.5(4) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C13 122.9(4) . . ?
C5 C4 C13 119.6(4) . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 C10 120.1(3) . . ?
C10 C5 C4 119.6(4) . . ?
C1 C6 C5 118.4(3) . . ?
C7 C6 C1 122.3(4) . . ?
C7 C6 C5 119.3(4) . . ?
C6 C7 Pd1 121.7(3) . . ?
C8 C7 Pd1 119.5(3) . . ?
C8 C7 C6 117.9(4) . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.3(4) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.4(4) . . ?
C10 C9 H9 118.8 . . ?
C5 C10 C11 120.4(3) . . ?
C9 C10 C5 116.8(4) . . ?
C9 C10 C11 122.7(4) . . ?
C12 C11 C10 119.1(4) . . ?
C20 C11 C10 122.6(4) . . ?
C20 C11 C12 118.2(4) . . ?
C13 C12 C11 121.0(4) . . ?
C17 C12 C11 119.3(4) . . ?
C17 C12 C13 119.7(4) . . ?
C12 C13 C4 120.1(4) . . ?
C14 C13 C4 121.9(4) . . ?
C14 C13 C12 118.0(4) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.7(5) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 119.3(5) . . ?
C18 C17 C12 119.6(4) . . ?
C18 C17 C16 121.1(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C11 C20 H20 119.3 . . ?
C19 C20 C11 121.4(4) . . ?
C19 C20 H20 119.3 . . ?
N1 C21 C1 120.6(4) . . ?
N1 C21 C22 118.7(4) . . ?
C22 C21 C1 120.7(3) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 C21 123.1(4) . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C24 116.4(4) . . ?
C22 C23 C26 122.4(4) . . ?
C24 C23 C26 121.3(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
N1 C25 C24 123.8(4) . . ?
N1 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
O1 C28 C27 114.4(4) . . ?
O1 C28 C29 126.8(4) . . ?
C29 C28 C27 118.8(4) . . ?
C28 C29 H29 116.1 . . ?
C28 C29 C30 127.8(4) . . ?
C30 C29 H29 116.1 . . ?
O2 C30 C29 124.7(4) . . ?
O2 C30 C31 114.5(4) . . ?
C29 C30 C31 120.8(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9 -1 -12 0.0817 -9.0000 -1.0000 -12.0000 -0.8679 -0.1526 0.4869
9 0 12 0.0863 9.0000 0.0000 12.0000 0.8825 0.1734 -0.4501
0 -19 -13 0.0519 0.0000 -19.0000 -13.0000 0.1494 -0.0080 0.9783
0 19 13 0.0553 -0.0000 19.0000 13.0000 -0.1494 0.0080 -0.9783
0 1 -25 0.0337 0.0000 1.0000 -25.0000 -0.2635 -0.7961 0.5007
0 -4 25 0.0098 0.0000 -4.0000 25.0000 0.3076 0.8585 -0.3903

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

data_10
_database_code_depnum_ccdc_archive 'CCDC 2015589'
loop_
_audit_author_name
_audit_author_address
'Jesus A Miguel'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_audit_creation_date             2020-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 I N O2 Pt'
_chemical_formula_sum            'C32 H26 I N O2 Pt'
_chemical_formula_weight         778.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H26 I N O2 Pt'
_chemical_oxdiff_usercomment     'RED DICLORME/ETER'
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'
I I -0.4742 1.8119 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.7315(5)
_cell_length_b                   12.3683(5)
_cell_length_c                   13.9478(4)
_cell_angle_alpha                80.964(3)
_cell_angle_beta                 84.500(4)
_cell_angle_gamma                81.117(4)
_cell_volume                     1297.91(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4809
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.3090
_cell_measurement_theta_min      2.6590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.626
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.3042
_exptl_crystal_size_mid          0.2468
_exptl_crystal_size_min          0.0645
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.626
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   60.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       -9.9495   57.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -78.00   11.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       -9.9495  -57.0000    0.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   78.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       11.9027   77.0000  -90.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0672584000
_diffrn_orient_matrix_UB_12      -0.0436515000
_diffrn_orient_matrix_UB_13      -0.0097312000
_diffrn_orient_matrix_UB_21      -0.0511452000
_diffrn_orient_matrix_UB_22      -0.0389465000
_diffrn_orient_matrix_UB_23      0.0269430000
_diffrn_orient_matrix_UB_31      -0.0391051000
_diffrn_orient_matrix_UB_32      -0.0043405000
_diffrn_orient_matrix_UB_33      -0.0429563000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5087
_reflns_number_total             6049
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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         0.583
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0751
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C18(H18),
 C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C29(H29)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C45(H45A,H45B,
 H45C)
;
_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
Pt1 Pt 0.05846(3) 0.29190(2) 0.24358(2) 0.03117(7) Uani 1 1 d . . . . .
I1 I 0.36438(6) 0.25034(3) 0.34264(2) 0.04775(11) Uani 1 1 d . . . . .
O1 O 0.1124(5) 0.4429(3) 0.1801(2) 0.0375(9) Uani 1 1 d . . . . .
O2 O -0.0804(5) 0.3588(3) 0.3646(2) 0.0403(9) Uani 1 1 d . . . . .
N1 N 0.0020(6) 0.1396(3) 0.2899(3) 0.0336(10) Uani 1 1 d . . . . .
C1 C 0.1614(7) 0.1047(4) 0.1411(3) 0.0296(11) Uani 1 1 d . . . . .
C2 C 0.1742(7) 0.2164(4) 0.1341(3) 0.0289(10) Uani 1 1 d . . . . .
C3 C 0.2568(7) 0.2721(4) 0.0513(3) 0.0312(11) Uani 1 1 d . . . . .
H3 H 0.268771 0.346070 0.049843 0.037 Uiso 1 1 calc R . . . .
C4 C 0.3212(7) 0.2202(4) -0.0283(3) 0.0295(11) Uani 1 1 d . . . . .
C5 C 0.2997(7) 0.1074(4) -0.0272(3) 0.0305(11) Uani 1 1 d . . . . .
C6 C 0.2196(7) 0.0477(4) 0.0591(3) 0.0299(11) Uani 1 1 d . . . . .
C7 C 0.1924(8) -0.0613(4) 0.0542(3) 0.0378(13) Uani 1 1 d . . . . .
H7 H 0.134273 -0.100213 0.106752 0.045 Uiso 1 1 calc R . . . .
C8 C 0.2492(9) -0.1106(4) -0.0256(4) 0.0448(15) Uani 1 1 d . . . . .
H8 H 0.234103 -0.183850 -0.025232 0.054 Uiso 1 1 calc R . . . .
C9 C 0.3290(8) -0.0547(4) -0.1073(3) 0.0385(13) Uani 1 1 d . . . . .
H9 H 0.367728 -0.090836 -0.160757 0.046 Uiso 1 1 calc R . . . .
C10 C 0.3518(7) 0.0544(4) -0.1104(3) 0.0319(11) Uani 1 1 d . . . . .
C11 C 0.4267(7) 0.1168(4) -0.1999(3) 0.0354(12) Uani 1 1 d . . . . .
C12 C 0.4510(7) 0.2281(4) -0.2002(3) 0.0339(12) Uani 1 1 d . . . . .
C13 C 0.4059(7) 0.2812(4) -0.1149(3) 0.0337(12) Uani 1 1 d . . . . .
C14 C 0.4400(8) 0.3880(4) -0.1173(4) 0.0409(13) Uani 1 1 d . . . . .
H14 H 0.413311 0.422272 -0.061857 0.049 Uiso 1 1 calc R . . . .
C15 C 0.5149(8) 0.4458(5) -0.2025(4) 0.0461(14) Uani 1 1 d . . . . .
H15 H 0.539188 0.517135 -0.202329 0.055 Uiso 1 1 calc R . . . .
C16 C 0.5512(8) 0.3990(5) -0.2839(4) 0.0494(16) Uani 1 1 d . . . . .
H16 H 0.595539 0.439855 -0.340140 0.059 Uiso 1 1 calc R . . . .
C17 C 0.5241(8) 0.2898(5) -0.2864(4) 0.0423(13) Uani 1 1 d . . . . .
C18 C 0.5597(8) 0.2398(5) -0.3711(4) 0.0498(16) Uani 1 1 d . . . . .
H18 H 0.601239 0.280009 -0.428357 0.060 Uiso 1 1 calc R . . . .
C19 C 0.5342(9) 0.1333(6) -0.3707(4) 0.0572(18) Uani 1 1 d . . . . .
H19 H 0.559745 0.100927 -0.427216 0.069 Uiso 1 1 calc R . . . .
C20 C 0.4692(8) 0.0721(5) -0.2847(4) 0.0471(15) Uani 1 1 d . . . . .
H20 H 0.454488 -0.001005 -0.285349 0.057 Uiso 1 1 calc R . . . .
C21 C 0.0751(7) 0.0600(4) 0.2343(3) 0.0314(11) Uani 1 1 d . . . . .
C22 C 0.0617(8) -0.0496(4) 0.2734(3) 0.0381(13) Uani 1 1 d . . . . .
H22 H 0.120961 -0.105972 0.240734 0.046 Uiso 1 1 calc R . . . .
C23 C -0.0373(8) -0.0766(4) 0.3593(3) 0.0392(13) Uani 1 1 d . . . . .
C24 C -0.1219(8) 0.0074(4) 0.4075(4) 0.0447(14) Uani 1 1 d . . . . .
H24 H -0.194856 -0.008203 0.463355 0.054 Uiso 1 1 calc R . . . .
C25 C -0.0981(8) 0.1145(4) 0.3725(4) 0.0411(13) Uani 1 1 d . . . . .
H25 H -0.152223 0.170946 0.406587 0.049 Uiso 1 1 calc R . . . .
C26 C -0.0517(9) -0.1961(4) 0.3987(4) 0.0534(17) Uani 1 1 d . . . . .
H26A H -0.052242 -0.206623 0.468386 0.080 Uiso 1 1 calc GR . . . .
H26B H 0.046673 -0.242724 0.372536 0.080 Uiso 1 1 calc GR . . . .
H26C H -0.158525 -0.214772 0.380172 0.080 Uiso 1 1 calc GR . . . .
C27 C 0.0682(8) 0.6352(4) 0.1392(4) 0.0463(14) Uani 1 1 d . . . . .
H27A H 0.190178 0.629340 0.116853 0.070 Uiso 1 1 calc GR . . . .
H27B H 0.036543 0.698944 0.171856 0.070 Uiso 1 1 calc GR . . . .
H27C H -0.001571 0.642388 0.084587 0.070 Uiso 1 1 calc GR . . . .
C28 C 0.0360(7) 0.5332(4) 0.2085(3) 0.0339(12) Uani 1 1 d . . . . .
C29 C -0.0679(8) 0.5444(4) 0.2939(4) 0.0419(13) Uani 1 1 d . . . . .
H29 H -0.110655 0.616544 0.303991 0.050 Uiso 1 1 calc R . . . .
C30 C -0.1169(7) 0.4610(4) 0.3671(3) 0.0357(12) Uani 1 1 d . . . . .
C31 C -0.2244(9) 0.4942(5) 0.4558(4) 0.0542(17) Uani 1 1 d . . . . .
H31A H -0.334593 0.466190 0.461258 0.081 Uiso 1 1 calc GR . . . .
H31B H -0.245295 0.573400 0.450432 0.081 Uiso 1 1 calc GR . . . .
H31C H -0.162245 0.464288 0.512632 0.081 Uiso 1 1 calc GR . . . .
C45 C -0.1697(8) 0.3272(5) 0.1731(4) 0.0446(14) Uani 1 1 d . . . . .
H45A H -0.257306 0.370531 0.210130 0.067 Uiso 1 1 calc GR . . . .
H45B H -0.210493 0.259462 0.166396 0.067 Uiso 1 1 calc GR . . . .
H45C H -0.147694 0.368026 0.109746 0.067 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
Pt1 I1 2.7920(5) . ?
Pt1 O1 2.024(3) . ?
Pt1 O2 2.122(3) . ?
Pt1 N1 1.994(4) . ?
Pt1 C2 1.983(4) . ?
Pt1 C45 2.056(6) . ?
O1 C28 1.282(6) . ?
O2 C30 1.257(6) . ?
N1 C21 1.369(6) . ?
N1 C25 1.346(6) . ?
C1 C2 1.387(6) . ?
C1 C6 1.436(6) . ?
C1 C21 1.472(6) . ?
C2 C3 1.400(6) . ?
C3 C4 1.384(6) . ?
C4 C5 1.427(7) . ?
C4 C13 1.473(6) . ?
C5 C6 1.449(6) . ?
C5 C10 1.417(7) . ?
C6 C7 1.409(7) . ?
C7 C8 1.357(7) . ?
C8 C9 1.381(7) . ?
C9 C10 1.381(7) . ?
C10 C11 1.478(6) . ?
C11 C12 1.417(7) . ?
C11 C20 1.374(7) . ?
C12 C13 1.437(7) . ?
C12 C17 1.436(6) . ?
C13 C14 1.382(7) . ?
C14 C15 1.411(7) . ?
C15 C16 1.341(8) . ?
C16 C17 1.405(8) . ?
C17 C18 1.403(8) . ?
C18 C19 1.361(8) . ?
C19 C20 1.407(8) . ?
C21 C22 1.394(7) . ?
C22 C23 1.383(7) . ?
C23 C24 1.372(8) . ?
C23 C26 1.510(7) . ?
C24 C25 1.372(7) . ?
C27 C28 1.502(6) . ?
C28 C29 1.384(7) . ?
C29 C30 1.403(7) . ?
C30 C31 1.500(7) . ?

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
O1 Pt1 I1 92.21(11) . . ?
O1 Pt1 O2 91.53(13) . . ?
O1 Pt1 C45 86.81(19) . . ?
O2 Pt1 I1 89.63(11) . . ?
N1 Pt1 I1 92.02(13) . . ?
N1 Pt1 O1 173.06(14) . . ?
N1 Pt1 O2 94.00(14) . . ?
N1 Pt1 C45 89.1(2) . . ?
C2 Pt1 I1 92.41(15) . . ?
C2 Pt1 O1 93.93(16) . . ?
C2 Pt1 O2 174.09(16) . . ?
C2 Pt1 N1 80.39(17) . . ?
C2 Pt1 C45 89.4(2) . . ?
C45 Pt1 I1 178.02(16) . . ?
C45 Pt1 O2 88.67(19) . . ?
C28 O1 Pt1 123.1(3) . . ?
C30 O2 Pt1 123.0(3) . . ?
C21 N1 Pt1 116.2(3) . . ?
C25 N1 Pt1 122.6(3) . . ?
C25 N1 C21 121.2(4) . . ?
C2 C1 C6 119.7(4) . . ?
C2 C1 C21 113.0(4) . . ?
C6 C1 C21 127.2(4) . . ?
C1 C2 Pt1 116.2(3) . . ?
C1 C2 C3 120.8(4) . . ?
C3 C2 Pt1 122.8(3) . . ?
C4 C3 C2 121.8(4) . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 C13 120.6(4) . . ?
C5 C4 C13 120.1(4) . . ?
C4 C5 C6 119.5(4) . . ?
C10 C5 C4 120.7(4) . . ?
C10 C5 C6 119.8(4) . . ?
C1 C6 C5 118.7(4) . . ?
C7 C6 C1 124.1(4) . . ?
C7 C6 C5 117.1(4) . . ?
C8 C7 C6 121.5(5) . . ?
C7 C8 C9 121.5(5) . . ?
C8 C9 C10 120.6(5) . . ?
C5 C10 C11 119.8(4) . . ?
C9 C10 C5 119.4(4) . . ?
C9 C10 C11 120.8(4) . . ?
C12 C11 C10 119.4(4) . . ?
C20 C11 C10 122.5(5) . . ?
C20 C11 C12 118.1(5) . . ?
C11 C12 C13 121.3(4) . . ?
C11 C12 C17 120.1(4) . . ?
C17 C12 C13 118.6(5) . . ?
C12 C13 C4 118.6(4) . . ?
C14 C13 C4 122.3(4) . . ?
C14 C13 C12 119.1(4) . . ?
C13 C14 C15 120.9(5) . . ?
C16 C15 C14 120.6(5) . . ?
C15 C16 C17 121.7(5) . . ?
C16 C17 C12 119.0(5) . . ?
C18 C17 C12 118.5(5) . . ?
C18 C17 C16 122.5(5) . . ?
C19 C18 C17 121.0(5) . . ?
C18 C19 C20 119.9(5) . . ?
C11 C20 C19 122.2(6) . . ?
N1 C21 C1 113.4(4) . . ?
N1 C21 C22 117.1(4) . . ?
C22 C21 C1 129.5(5) . . ?
C23 C22 C21 121.8(5) . . ?
C22 C23 C26 120.4(5) . . ?
C24 C23 C22 118.5(4) . . ?
C24 C23 C26 121.1(5) . . ?
C25 C24 C23 119.5(5) . . ?
N1 C25 C24 121.4(5) . . ?
O1 C28 C27 113.9(4) . . ?
O1 C28 C29 127.1(4) . . ?
C29 C28 C27 119.0(5) . . ?
C28 C29 C30 128.3(5) . . ?
O2 C30 C29 125.4(5) . . ?
O2 C30 C31 116.1(4) . . ?
C29 C30 C31 118.5(5) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 0 -19 0.0451 1.0375 0.0033 -18.9910 0.2544 -0.5649 0.7752
-1 0 19 0.0195 -1.0375 -0.0033 18.9910 -0.2544 0.5649 -0.7752
10 8 2 0.1232 9.9985 8.0037 2.0034 0.3036 -0.7691 -0.5118
-10 -8 -5 0.1202 -9.9926 -8.0032 -5.0021 -0.2741 0.6880 0.6404
1 16 -4 0.1128 1.0121 16.0032 -4.0002 -0.5916 -0.7828 0.0628
-6 -6 -17 0.1009 -5.9683 -5.9999 -16.9949 0.0259 0.0810 0.9895
2 -12 12 0.0758 1.9733 -12.0030 11.9977 0.5399 0.6898 -0.5404
5 -1 18 0.0524 4.9645 -1.0015 17.9950 0.2025 0.2699 -0.9628
-4 13 -8 0.1451 -3.9810 13.0019 -8.0007 -0.7575 -0.5183 0.4429
2 16 -6 0.0980 2.0161 16.0038 -5.9987 -0.5046 -0.8880 0.1094
11 -1 3 0.0753 10.9942 -0.9974 3.0050 0.7538 -0.4425 -0.5547

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

data_8
_database_code_depnum_ccdc_archive 'CCDC 2015587'
loop_
_audit_author_name
_audit_author_address
'Jesus A Miguel'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_audit_creation_date             2020-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H19 N O Pd S2'
_chemical_formula_sum            'C28 H19 N O Pd S2'
_chemical_formula_weight         555.96
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H19 N O S2 Pd'
_chemical_oxdiff_usercomment     THF/hexano
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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   19.8850(4)
_cell_length_b                   15.3326(3)
_cell_length_c                   7.25084(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2210.70(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3715
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2776
_cell_measurement_theta_min      2.4366
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.2969
_exptl_crystal_size_mid          0.2528
_exptl_crystal_size_min          0.1921
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8215
_diffrn_reflns_point_group_measured_fraction_full 0.757
_diffrn_reflns_point_group_measured_fraction_max 0.624
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.342
_diffrn_reflns_theta_min         2.441
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   58.00   1.0000    5.0900
omega____ theta____ kappa____ phi______ frames
    -       12.4346    0.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
  2 omega    9.00   36.00   1.0000    5.0900
omega____ theta____ kappa____ phi______ frames
    -       12.4346 -123.0000   20.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -71.00  -25.00   1.0000    5.0900
omega____ theta____ kappa____ phi______ frames
    -       12.4346    0.0000  -60.0000 46
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0172633000
_diffrn_orient_matrix_UB_12      -0.0285468000
_diffrn_orient_matrix_UB_13      -0.0606680000
_diffrn_orient_matrix_UB_21      0.0310395000
_diffrn_orient_matrix_UB_22      0.0122425000
_diffrn_orient_matrix_UB_23      0.0407112000
_diffrn_orient_matrix_UB_31      -0.0032749000
_diffrn_orient_matrix_UB_32      -0.0342552000
_diffrn_orient_matrix_UB_33      0.0651209000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.345
_reflns_Friedel_fraction_full    0.470
_reflns_Friedel_fraction_max     0.346
_reflns_number_gt                3205
_reflns_number_total             3776
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.23(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.77(4)
 0.23(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C20(H20), C19(H19), C18(H18), C16(H16),
 C15(H15), C14(H14), C22(H22), C24(H24), C25(H25)
3.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Pd1 Pd 0.53722(2) 0.76640(2) 0.51163(10) 0.03473(11) Uani 1 1 d . . . . .
N1 N 0.62225(16) 0.8376(2) 0.4751(6) 0.0344(11) Uani 1 1 d . . . . .
C2 C 0.4972(2) 0.8834(2) 0.4715(7) 0.0323(13) Uani 1 1 d . . . . .
S2 S 0.57476(6) 0.61721(8) 0.5701(2) 0.0518(5) Uani 1 1 d . . . . .
S1 S 0.44031(6) 0.68381(7) 0.5334(3) 0.0486(4) Uani 1 1 d . . . . .
C3 C 0.4285(2) 0.9006(2) 0.4592(7) 0.0367(13) Uani 1 1 d . . . . .
H3 H 0.398552 0.854196 0.469479 0.044 Uiso 1 1 calc R . . . .
C1 C 0.5433(2) 0.9518(3) 0.4591(6) 0.0320(12) Uani 1 1 d . . . . .
C6 C 0.5191(2) 1.0403(3) 0.4654(7) 0.0327(12) Uani 1 1 d . . . . .
C7 C 0.5611(2) 1.1128(2) 0.4984(10) 0.0388(11) Uani 1 1 d . . . . .
H7 H 0.607105 1.104372 0.513317 0.047 Uiso 1 1 calc R . . . .
C8 C 0.5352(2) 1.1952(2) 0.5086(16) 0.0458(11) Uani 1 1 d . . . . .
H8 H 0.563656 1.242006 0.531612 0.055 Uiso 1 1 calc R . . . .
C9 C 0.4673(2) 1.2097(3) 0.4851(13) 0.0458(18) Uani 1 1 d . . . . .
H9 H 0.451399 1.266734 0.486397 0.055 Uiso 1 1 calc R . . . .
C10 C 0.4223(2) 1.1423(3) 0.4599(7) 0.0368(12) Uani 1 1 d . . . . .
C5 C 0.4484(2) 1.0555(3) 0.4510(6) 0.0322(11) Uani 1 1 d . . . . .
C4 C 0.4029(2) 0.9830(3) 0.4327(7) 0.0315(10) Uani 1 1 d . . . . .
C13 C 0.3319(2) 0.9989(3) 0.3908(7) 0.0345(11) Uani 1 1 d . . . . .
C12 C 0.3066(2) 1.0862(3) 0.3983(7) 0.0357(12) Uani 1 1 d . . . . .
C11 C 0.3499(2) 1.1574(3) 0.4408(7) 0.0379(12) Uani 1 1 d . . . . .
C20 C 0.3213(3) 1.2398(3) 0.4554(9) 0.0521(17) Uani 1 1 d . . . . .
H20 H 0.348475 1.287090 0.484708 0.063 Uiso 1 1 calc R . . . .
C19 C 0.2528(3) 1.2531(3) 0.4271(10) 0.0621(19) Uani 1 1 d . . . . .
H19 H 0.235259 1.308959 0.440810 0.074 Uiso 1 1 calc R . . . .
C18 C 0.2113(3) 1.1871(4) 0.3803(9) 0.0564(16) Uani 1 1 d . . . . .
H18 H 0.165976 1.197957 0.358922 0.068 Uiso 1 1 calc R . . . .
C17 C 0.2370(3) 1.1010(3) 0.3637(7) 0.0418(13) Uani 1 1 d . . . . .
C16 C 0.1954(3) 1.0300(4) 0.3121(9) 0.0468(14) Uani 1 1 d . . . . .
H16 H 0.150081 1.039479 0.286801 0.056 Uiso 1 1 calc R . . . .
C15 C 0.2211(2) 0.9489(4) 0.2994(9) 0.0470(14) Uani 1 1 d . . . . .
H15 H 0.193515 0.903015 0.263156 0.056 Uiso 1 1 calc R . . . .
C14 C 0.2888(2) 0.9328(3) 0.3400(8) 0.0404(12) Uani 1 1 d . . . . .
H14 H 0.305045 0.876018 0.332458 0.048 Uiso 1 1 calc R . . . .
C21 C 0.6131(2) 0.9241(3) 0.4396(7) 0.0341(11) Uani 1 1 d . . . . .
C22 C 0.6684(2) 0.9728(3) 0.3786(7) 0.0387(12) Uani 1 1 d . . . . .
H22 H 0.662137 1.030725 0.344494 0.046 Uiso 1 1 calc R . . . .
C23 C 0.7321(2) 0.9368(3) 0.3678(7) 0.0418(13) Uani 1 1 d . . . . .
C24 C 0.7396(3) 0.8496(3) 0.4123(7) 0.0463(14) Uani 1 1 d . . . . .
H24 H 0.781853 0.823510 0.409238 0.056 Uiso 1 1 calc R . . . .
C25 C 0.6838(2) 0.8022(3) 0.4611(7) 0.0425(14) Uani 1 1 d . . . . .
H25 H 0.688852 0.742987 0.485495 0.051 Uiso 1 1 calc R . . . .
C26 C 0.7908(3) 0.9916(4) 0.3061(9) 0.0543(16) Uani 1 1 d . . . . .
H26A H 0.815889 0.960639 0.213866 0.081 Uiso 1 1 calc GR . . . .
H26B H 0.819361 1.003697 0.409734 0.081 Uiso 1 1 calc GR . . . .
H26C H 0.774555 1.045468 0.255319 0.081 Uiso 1 1 calc GR . . . .
C27 C 0.4921(2) 0.5973(3) 0.5658(7) 0.0401(13) Uani 1 1 d . . . . .
O1 O 0.46396(17) 0.5193(2) 0.5807(6) 0.0540(12) Uani 1 1 d . . . . .
C28 C 0.5072(3) 0.4434(3) 0.5951(10) 0.069(2) Uani 1 1 d . . . . .
H28A H 0.541676 0.454244 0.684807 0.103 Uiso 1 1 calc GR . . . .
H28B H 0.527486 0.431893 0.477450 0.103 Uiso 1 1 calc GR . . . .
H28C H 0.480977 0.393886 0.632424 0.103 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
Pd1 N1 2.030(3) . ?
Pd1 C2 1.984(4) . ?
Pd1 S2 2.4431(12) . ?
Pd1 S1 2.3113(11) . ?
N1 C21 1.364(5) . ?
N1 C25 1.343(5) . ?
C2 C3 1.395(6) . ?
C2 C1 1.395(6) . ?
S2 C27 1.672(5) . ?
S1 C27 1.696(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(5) . ?
C1 C6 1.441(6) . ?
C1 C21 1.459(6) . ?
C6 C7 1.411(6) . ?
C6 C5 1.429(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(6) . ?
C10 C5 1.430(6) . ?
C10 C11 1.465(6) . ?
C5 C4 1.438(6) . ?
C4 C13 1.465(6) . ?
C13 C12 1.431(6) . ?
C13 C14 1.378(6) . ?
C12 C11 1.425(7) . ?
C12 C17 1.426(7) . ?
C11 C20 1.389(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.391(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.350(8) . ?
C18 H18 0.9300 . ?
C18 C17 1.420(7) . ?
C17 C16 1.417(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.349(8) . ?
C15 H15 0.9300 . ?
C15 C14 1.399(6) . ?
C14 H14 0.9300 . ?
C21 C22 1.400(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(7) . ?
C23 C24 1.383(7) . ?
C23 C26 1.507(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(7) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 O1 1.324(5) . ?
O1 C28 1.450(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
N1 Pd1 S2 105.76(10) . . ?
N1 Pd1 S1 176.40(15) . . ?
C2 Pd1 N1 80.13(15) . . ?
C2 Pd1 S2 174.02(13) . . ?
C2 Pd1 S1 99.85(12) . . ?
S1 Pd1 S2 74.33(4) . . ?
C21 N1 Pd1 115.9(3) . . ?
C25 N1 Pd1 123.5(3) . . ?
C25 N1 C21 120.0(4) . . ?
C3 C2 Pd1 125.0(3) . . ?
C3 C2 C1 119.8(4) . . ?
C1 C2 Pd1 115.2(3) . . ?
C27 S2 Pd1 82.39(15) . . ?
C27 S1 Pd1 86.09(16) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.0(4) . . ?
C4 C3 H3 118.5 . . ?
C2 C1 C6 119.1(4) . . ?
C2 C1 C21 114.4(4) . . ?
C6 C1 C21 126.5(4) . . ?
C7 C6 C1 123.3(4) . . ?
C7 C6 C5 117.8(4) . . ?
C5 C6 C1 118.7(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.0(4) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C5 118.0(4) . . ?
C9 C10 C11 122.1(4) . . ?
C5 C10 C11 119.9(4) . . ?
C6 C5 C10 120.3(4) . . ?
C6 C5 C4 119.9(4) . . ?
C10 C5 C4 119.7(4) . . ?
C3 C4 C5 117.7(4) . . ?
C3 C4 C13 122.5(4) . . ?
C5 C4 C13 119.8(4) . . ?
C12 C13 C4 119.1(4) . . ?
C14 C13 C4 122.2(4) . . ?
C14 C13 C12 118.6(4) . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 C17 120.2(4) . . ?
C17 C12 C13 119.0(4) . . ?
C12 C11 C10 119.6(4) . . ?
C20 C11 C10 122.7(4) . . ?
C20 C11 C12 117.7(5) . . ?
C11 C20 H20 119.2 . . ?
C11 C20 C19 121.6(5) . . ?
C19 C20 H20 119.2 . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.6(5) . . ?
C18 C19 H19 119.2 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 119.9(5) . . ?
C17 C18 H18 120.0 . . ?
C18 C17 C12 118.8(5) . . ?
C16 C17 C12 119.4(5) . . ?
C16 C17 C18 121.8(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.3(5) . . ?
C15 C16 H16 119.8 . . ?
C16 C15 H15 119.5 . . ?
C16 C15 C14 120.9(5) . . ?
C14 C15 H15 119.5 . . ?
C13 C14 C15 121.7(5) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
N1 C21 C1 113.0(4) . . ?
N1 C21 C22 118.3(4) . . ?
C22 C21 C1 128.5(4) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.5(5) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C26 120.2(5) . . ?
C24 C23 C22 118.2(5) . . ?
C24 C23 C26 121.7(5) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 118.9(5) . . ?
C25 C24 H24 120.5 . . ?
N1 C25 C24 122.8(4) . . ?
N1 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S2 C27 S1 117.2(3) . . ?
O1 C27 S2 125.4(4) . . ?
O1 C27 S1 117.5(4) . . ?
C27 O1 C28 118.7(4) . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
Pd1 N1 C21 C1 7.8(5) . . . . ?
Pd1 N1 C21 C22 -167.9(4) . . . . ?
Pd1 N1 C25 C24 171.1(4) . . . . ?
Pd1 C2 C3 C4 179.5(4) . . . . ?
Pd1 C2 C1 C6 -168.3(3) . . . . ?
Pd1 C2 C1 C21 12.0(6) . . . . ?
Pd1 S2 C27 S1 -1.5(3) . . . . ?
Pd1 S2 C27 O1 176.6(5) . . . . ?
Pd1 S1 C27 S2 1.6(3) . . . . ?
Pd1 S1 C27 O1 -176.6(4) . . . . ?
N1 C21 C22 C23 -5.1(7) . . . . ?
C2 C3 C4 C5 -11.2(7) . . . . ?
C2 C3 C4 C13 170.1(5) . . . . ?
C2 C1 C6 C7 164.3(6) . . . . ?
C2 C1 C6 C5 -11.0(7) . . . . ?
C2 C1 C21 N1 -12.8(6) . . . . ?
C2 C1 C21 C22 162.4(5) . . . . ?
S2 C27 O1 C28 -2.5(7) . . . . ?
S1 C27 O1 C28 175.6(4) . . . . ?
C3 C2 C1 C6 10.5(7) . . . . ?
C3 C2 C1 C21 -169.2(4) . . . . ?
C3 C4 C13 C12 168.7(5) . . . . ?
C3 C4 C13 C14 -12.9(8) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C1 C6 C7 C8 -178.0(8) . . . . ?
C1 C6 C5 C10 179.0(4) . . . . ?
C1 C6 C5 C4 0.7(7) . . . . ?
C1 C21 C22 C23 -180.0(5) . . . . ?
C6 C1 C21 N1 167.5(4) . . . . ?
C6 C1 C21 C22 -17.3(8) . . . . ?
C6 C7 C8 C9 -0.7(16) . . . . ?
C6 C5 C4 C3 10.2(7) . . . . ?
C6 C5 C4 C13 -171.0(4) . . . . ?
C7 C6 C5 C10 3.4(7) . . . . ?
C7 C6 C5 C4 -174.9(5) . . . . ?
C7 C8 C9 C10 3.3(17) . . . . ?
C8 C9 C10 C5 -2.5(13) . . . . ?
C8 C9 C10 C11 178.0(9) . . . . ?
C9 C10 C5 C6 -0.9(8) . . . . ?
C9 C10 C5 C4 177.4(6) . . . . ?
C9 C10 C11 C12 174.3(6) . . . . ?
C9 C10 C11 C20 -3.1(9) . . . . ?
C10 C5 C4 C3 -168.1(4) . . . . ?
C10 C5 C4 C13 10.7(7) . . . . ?
C10 C11 C20 C19 176.5(6) . . . . ?
C5 C6 C7 C8 -2.6(11) . . . . ?
C5 C10 C11 C12 -5.2(7) . . . . ?
C5 C10 C11 C20 177.4(5) . . . . ?
C5 C4 C13 C12 -10.0(7) . . . . ?
C5 C4 C13 C14 168.4(5) . . . . ?
C4 C13 C12 C11 1.7(7) . . . . ?
C4 C13 C12 C17 -177.9(4) . . . . ?
C4 C13 C14 C15 -179.6(5) . . . . ?
C13 C12 C11 C10 5.9(7) . . . . ?
C13 C12 C11 C20 -176.6(5) . . . . ?
C13 C12 C17 C18 176.9(5) . . . . ?
C13 C12 C17 C16 -3.7(7) . . . . ?
C12 C13 C14 C15 -1.2(8) . . . . ?
C12 C11 C20 C19 -0.9(8) . . . . ?
C12 C17 C16 C15 1.3(9) . . . . ?
C11 C10 C5 C6 178.6(4) . . . . ?
C11 C10 C5 C4 -3.1(7) . . . . ?
C11 C12 C17 C18 -2.7(7) . . . . ?
C11 C12 C17 C16 176.7(5) . . . . ?
C11 C20 C19 C18 -1.5(10) . . . . ?
C20 C19 C18 C17 1.7(10) . . . . ?
C19 C18 C17 C12 0.4(8) . . . . ?
C19 C18 C17 C16 -179.0(6) . . . . ?
C18 C17 C16 C15 -179.3(6) . . . . ?
C17 C12 C11 C10 -174.6(5) . . . . ?
C17 C12 C11 C20 2.9(7) . . . . ?
C17 C16 C15 C14 1.2(10) . . . . ?
C16 C15 C14 C13 -1.2(9) . . . . ?
C14 C13 C12 C11 -176.8(5) . . . . ?
C14 C13 C12 C17 3.7(7) . . . . ?
C21 N1 C25 C24 0.3(8) . . . . ?
C21 C1 C6 C7 -16.0(8) . . . . ?
C21 C1 C6 C5 168.7(4) . . . . ?
C21 C22 C23 C24 2.5(8) . . . . ?
C21 C22 C23 C26 -178.5(5) . . . . ?
C22 C23 C24 C25 1.4(8) . . . . ?
C23 C24 C25 N1 -2.9(8) . . . . ?
C25 N1 C21 C1 179.3(4) . . . . ?
C25 N1 C21 C22 3.6(7) . . . . ?
C26 C23 C24 C25 -177.6(5) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-15 18 0 0.0753 -15.0000 18.0000 0.0000 -0.7739 -0.2436 -0.5657
17 17 1 0.1072 17.0000 17.0000 1.0000 -0.2526 0.7761 -0.5730
-17 -17 0 0.0728 -17.0000 -17.0000 0.0000 0.1920 -0.7354 0.6382
-3 2 10 0.1318 -3.0000 2.0000 10.0000 -0.7145 0.3388 0.5935
3 0 -10 0.1221 3.0000 0.0000 -10.0000 0.6573 -0.3143 -0.6619
13 -19 -1 0.1046 13.0000 -19.0000 -1.0000 0.8284 0.1286 0.5414
24 -11 0 0.1506 24.0000 -11.0000 0.0000 0.7294 0.6083 0.2962

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.77(4)
2 0.23(4)

