# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_dea-528
_database_code_depnum_ccdc_archive 'CCDC 1895948'
loop_
_audit_author_name
_audit_author_address
'Bert Mallick'
;Ruhr-Universit?t Bochum
Germany
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;
_audit_creation_date             2019-02-07
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5477)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H36 I N2 Pd)'
_chemical_formula_sum            'C54 H72 I2 N4 Pd2'
_chemical_formula_weight         1243.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 N  H64 Pd2 I2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   26.6817(12)
_cell_length_b                   10.4999(7)
_cell_length_c                   20.3690(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.883(6)
_cell_angle_gamma                90
_cell_volume                     5430.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4306
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      73.6230
_cell_measurement_theta_min      4.3690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.539
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 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            purple
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -5 -7 0.0016
17 -1 -6 0.0250
9 -4 5 0.0328
-17 2 4 0.0023
9 0 -13 0.0110
-9 1 13 0.0205
11 4 3 0.0301

_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.032
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.7015 -5.2391 -6.7412 -0.9428 0.3333 0.0090
16.8557 -0.9607 -6.1973 0.1765 0.5016 0.8469
8.8922 -4.1774 5.4481 0.3328 0.9412 -0.0589
-16.6050 1.9161 3.8022 -0.2372 -0.6729 -0.7007
9.2570 -0.4064 -12.7812 -0.4552 0.0108 0.8903
-8.8158 0.5482 12.8532 0.4867 -0.0117 -0.8735
11.4872 3.9988 3.1742 0.9209 -0.0240 0.3891

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.750
_diffrn_reflns_Laue_measured_fraction_max 0.749
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13006
_diffrn_reflns_point_group_measured_fraction_full 0.750
_diffrn_reflns_point_group_measured_fraction_max 0.749
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.000
_diffrn_reflns_theta_min         3.481
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9750
_diffrn_measured_fraction_theta_max 0.9749
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -6.00 21.00 1.00 61.95 -- -42.40 38.00 -60.00 27 2 ω -116.00 -11.00 1.00 61.95 -- -42.40 -73.00 157.00 105 3 ω -64.00 -15.00 1.00 61.95 -- -42.40 38.00 -60.00 49 4 ω 2.00 89.00 1.00 61.95 -- 42.40-125.00 60.00 87 5 ω 39.00 89.00 1.00 247.79 -- 109.91 -61.00 60.00 50 6 ω 70.00 114.00 1.00 247.79 -- 109.91-109.00 75.00 44 7 ω 76.00 158.00 1.00 247.79 -- 109.91 125.00-180.00 82 8 ω 71.00 104.00 1.00 247.79 -- 109.91 -45.00 60.00 33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0368608000
_diffrn_orient_matrix_UB_12      0.0768754000
_diffrn_orient_matrix_UB_13      0.0598668000
_diffrn_orient_matrix_UB_21      0.0326651000
_diffrn_orient_matrix_UB_22      -0.1209981000
_diffrn_orient_matrix_UB_23      0.0266575000
_diffrn_orient_matrix_UB_31      0.0354890000
_diffrn_orient_matrix_UB_32      0.0310397000
_diffrn_orient_matrix_UB_33      -0.0449428000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5627
_reflns_number_total             7419
_reflns_odcompleteness_completeness 75.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         2.448
_refine_diff_density_min         -1.948
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7419
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.021
_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)+(0.0756P)²+47.7539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1679
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C51-C53A \\sim C51-C53B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C57) = Uanis(C39)
Uanis(C52) = Uanis(C53A) = Uanis(C53B)
4. Others
 Sof(C53B)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(H51A)=1-FVAR(1)
 Sof(C53A)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(H51)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C31(H31), C57(H57), C25(H25), C60(H60), C22(H22), C28(H28), C54(H54),
 C51(H51), C51(H51A)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C20(H20), C7(H7), C12(H12), C36(H36), C9(H9), C42(H42), C41(H41),
 C48(H48), C37(H37), C38(H38), C18(H18), C8(H8), C19(H19), C49(H49), C47(H47)
5.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C27(H27A,H27B,H27C), C59(H59A,H59B,H59C), C62(H62A,H62B,
 H62C), C32(H32A,H32B,H32C), C24(H24A,H24B,H24C), C56(H56A,H56B,H56C), C58(H58A,
 H58B,H58C), C26(H26A,H26B,H26C), C55(H55A,H55B,H55C), C53A(H53A,H53B,H53C),
 C53B(H53D,H53E,H53F), C23(H23A,H23B,H23C), C61(H61A,H61B,H61C), C30(H30A,H30B,
 H30C), C29(H29A,H29B,H29C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.52465(3) 0.01877(12) 0.40526(5) 0.0749(4) Uani 1 1 d . . . . .
Pd2 Pd 0.04769(3) 0.53395(8) 0.50115(4) 0.0319(2) Uani 1 1 d . . . . .
I2 I -0.01676(3) 0.43267(8) 0.39044(4) 0.0468(2) Uani 1 1 d . . . . .
Pd3 Pd 0.45435(3) 0.05494(8) 0.46739(4) 0.0347(2) Uani 1 1 d . . . . .
C15 C 0.3835(3) 0.1343(11) 0.4120(5) 0.031(3) Uani 1 1 d . . . . .
C44 C 0.1214(3) 0.5843(10) 0.5004(5) 0.029(2) Uani 1 1 d . . . . .
N11 N 0.3399(3) 0.0653(8) 0.3801(4) 0.028(2) Uani 1 1 d . . . . .
N14 N 0.3695(3) 0.2568(9) 0.3960(4) 0.029(2) Uani 1 1 d . . . . .
N40 N 0.1371(3) 0.6160(9) 0.4452(4) 0.030(2) Uani 1 1 d . . . . .
N43 N 0.1668(3) 0.5880(8) 0.5549(4) 0.031(2) Uani 1 1 d . . . . .
C33 C 0.3122(5) -0.0734(15) 0.2056(6) 0.063(4) Uani 1 1 d . . . . .
H33A H 0.301348 -0.157137 0.188029 0.094 Uiso 1 1 calc GR . . . .
H33B H 0.322684 -0.025523 0.171854 0.094 Uiso 1 1 calc GR . . . .
H33C H 0.283347 -0.030968 0.215282 0.094 Uiso 1 1 calc GR . . . .
C13 C 0.3186(4) 0.2642(12) 0.3538(6) 0.038(3) Uani 1 1 d . . . . .
H13 H 0.300455 0.338171 0.335575 0.045 Uiso 1 1 calc R . . . .
C6 C 0.3419(3) -0.1430(11) 0.3310(5) 0.030(2) Uani 1 1 d . . . . .
C45 C 0.1690(3) 0.5702(12) 0.6250(5) 0.038(3) Uani 1 1 d . . . . .
C17 C 0.4245(3) 0.4269(11) 0.3740(5) 0.030(2) Uani 1 1 d . . . . .
C5 C 0.3347(3) -0.0702(11) 0.3838(5) 0.032(2) Uani 1 1 d . . . . .
C34 C 0.1031(3) 0.6246(11) 0.3764(5) 0.033(2) Uani 1 1 d . . . . .
C20 C 0.4281(4) 0.5385(11) 0.5003(5) 0.033(2) Uani 1 1 d . . . . .
H20 H 0.430486 0.575414 0.542640 0.040 Uiso 1 1 calc R . . . .
C27 C 0.3854(5) 0.4325(13) 0.2452(6) 0.051(3) Uani 1 1 d . . . . .
H27A H 0.351070 0.435784 0.251126 0.077 Uiso 1 1 calc GR . . . .
H27B H 0.383412 0.386968 0.203598 0.077 Uiso 1 1 calc GR . . . .
H27C H 0.397724 0.517485 0.242196 0.077 Uiso 1 1 calc GR . . . .
C7 C 0.3327(4) -0.2721(12) 0.3313(6) 0.039(3) Uani 1 1 d . . . . .
H7 H 0.337039 -0.322967 0.296076 0.046 Uiso 1 1 calc R . . . .
C12 C 0.2998(4) 0.1457(12) 0.3437(6) 0.038(3) Uani 1 1 d . . . . .
H12 H 0.266127 0.121620 0.317201 0.046 Uiso 1 1 calc R . . . .
C36 C 0.0715(4) 0.5354(11) 0.2646(6) 0.040(3) Uani 1 1 d . . . . .
H36 H 0.070546 0.469978 0.233433 0.047 Uiso 1 1 calc R . . . .
C59 C 0.0153(4) 0.8509(13) 0.4149(7) 0.053(3) Uani 1 1 d . . . . .
H59A H -0.010438 0.870564 0.371582 0.079 Uiso 1 1 calc GR . . . .
H59B H 0.015913 0.917516 0.447439 0.079 Uiso 1 1 calc GR . . . .
H59C H 0.006358 0.771712 0.432082 0.079 Uiso 1 1 calc GR . . . .
C9 C 0.3113(4) -0.2544(12) 0.4362(6) 0.041(3) Uani 1 1 d . . . . .
H9 H 0.302256 -0.293325 0.472000 0.049 Uiso 1 1 calc R . . . .
C42 C 0.2098(4) 0.6209(11) 0.5323(5) 0.037(3) Uani 1 1 d . . . . .
H42 H 0.244757 0.628415 0.559411 0.045 Uiso 1 1 calc R . . . .
C41 C 0.1907(3) 0.6389(12) 0.4651(5) 0.039(3) Uani 1 1 d . . . . .
H41 H 0.210038 0.662961 0.436076 0.047 Uiso 1 1 calc R . . . .
C50 C 0.1703(4) 0.4451(13) 0.6500(6) 0.047(3) Uani 1 1 d . . . . .
C10 C 0.3188(3) -0.1234(12) 0.4375(6) 0.038(3) Uani 1 1 d . . . . .
C48 C 0.1691(5) 0.538(2) 0.7566(7) 0.078(6) Uani 1 1 d . . . . .
H48 H 0.168658 0.527043 0.801787 0.094 Uiso 1 1 calc R . . . .
C39 C 0.0718(4) 0.7336(11) 0.3557(6) 0.0355(18) Uani 1 1 d . . . . .
C31 C 0.3588(4) -0.0837(11) 0.2722(5) 0.036(3) Uani 1 1 d . . . . .
H31 H 0.371802 0.002528 0.286253 0.044 Uiso 1 1 calc R . . . .
C37 C 0.0404(4) 0.6428(12) 0.2426(6) 0.041(3) Uani 1 1 d . . . . .
H37 H 0.019206 0.649084 0.196947 0.049 Uiso 1 1 calc R . . . .
C57 C 0.0696(4) 0.8396(10) 0.4049(6) 0.0355(18) Uani 1 1 d . . . . .
H57 H 0.094276 0.816751 0.449839 0.043 Uiso 1 1 calc R . . . .
C62 C 0.1855(4) 0.4069(13) 0.3301(7) 0.056(4) Uani 1 1 d . . . . .
H62A H 0.174867 0.405806 0.280567 0.084 Uiso 1 1 calc GR . . . .
H62B H 0.206819 0.333357 0.347660 0.084 Uiso 1 1 calc GR . . . .
H62C H 0.205538 0.482626 0.346694 0.084 Uiso 1 1 calc GR . . . .
C38 C 0.0409(4) 0.7390(12) 0.2877(5) 0.039(3) Uani 1 1 d . . . . .
H38 H 0.019843 0.810154 0.272218 0.047 Uiso 1 1 calc R . . . .
C16 C 0.4016(3) 0.3700(10) 0.4197(5) 0.027(2) Uani 1 1 d . . . . .
C25 C 0.4232(4) 0.3647(12) 0.3064(6) 0.039(3) Uani 1 1 d . . . . .
H25 H 0.411041 0.276733 0.306920 0.047 Uiso 1 1 calc R . . . .
C21 C 0.4025(3) 0.4216(10) 0.4824(5) 0.029(2) Uani 1 1 d . . . . .
C18 C 0.4489(3) 0.5439(11) 0.3942(5) 0.036(3) Uani 1 1 d . . . . .
H18 H 0.464753 0.585321 0.365435 0.043 Uiso 1 1 calc R . . . .
C8 C 0.3170(4) -0.3266(13) 0.3835(6) 0.043(3) Uani 1 1 d . . . . .
H8 H 0.310203 -0.413611 0.382643 0.052 Uiso 1 1 calc R . . . .
C35 C 0.1034(4) 0.5242(11) 0.3308(6) 0.036(3) Uani 1 1 d . . . . .
C19 C 0.4499(3) 0.5997(11) 0.4555(5) 0.033(2) Uani 1 1 d . . . . .
H19 H 0.465486 0.679207 0.467092 0.040 Uiso 1 1 calc R . . . .
C46 C 0.1702(4) 0.6779(13) 0.6655(6) 0.048(3) Uani 1 1 d . . . . .
C32 C 0.4038(5) -0.1602(13) 0.2572(7) 0.056(4) Uani 1 1 d . . . . .
H32A H 0.391151 -0.243020 0.239975 0.083 Uiso 1 1 calc GR . . . .
H32B H 0.432680 -0.168961 0.298937 0.083 Uiso 1 1 calc GR . . . .
H32C H 0.415564 -0.115831 0.223364 0.083 Uiso 1 1 calc GR . . . .
C24 C 0.3233(4) 0.4151(14) 0.5239(7) 0.061(4) Uani 1 1 d . . . . .
H24A H 0.327841 0.501287 0.540401 0.092 Uiso 1 1 calc GR . . . .
H24B H 0.305847 0.366651 0.550392 0.092 Uiso 1 1 calc GR . . . .
H24C H 0.302305 0.414500 0.476197 0.092 Uiso 1 1 calc GR . . . .
C56 C 0.1163(6) 0.8659(15) 0.6114(8) 0.072(4) Uani 1 1 d . . . . .
H56A H 0.092960 0.808578 0.579737 0.108 Uiso 1 1 calc GR . . . .
H56B H 0.117394 0.945683 0.588849 0.108 Uiso 1 1 calc GR . . . .
H56C H 0.103962 0.879707 0.650426 0.108 Uiso 1 1 calc GR . . . .
C60 C 0.1366(4) 0.4049(11) 0.3545(6) 0.041(3) Uani 1 1 d . . . . .
H60 H 0.148862 0.405973 0.405051 0.049 Uiso 1 1 calc R . . . .
C22 C 0.3766(4) 0.3566(12) 0.5311(5) 0.037(3) Uani 1 1 d . . . . .
H22 H 0.370478 0.267634 0.516275 0.044 Uiso 1 1 calc R . . . .
C28 C 0.3104(5) -0.0391(13) 0.4940(7) 0.053(3) Uani 1 1 d . . . . .
H28 H 0.333270 0.035502 0.498595 0.063 Uiso 1 1 calc R . . . .
C49 C 0.1694(4) 0.4321(16) 0.7166(7) 0.061(4) Uani 1 1 d . . . . .
H49 H 0.168844 0.351203 0.734966 0.073 Uiso 1 1 calc R . . . .
C58 C 0.0878(6) 0.9646(12) 0.3848(7) 0.060(4) Uani 1 1 d . . . . .
H58A H 0.068557 0.983410 0.337655 0.090 Uiso 1 1 calc GR . . . .
H58B H 0.124750 0.959653 0.389688 0.090 Uiso 1 1 calc GR . . . .
H58C H 0.081939 1.030696 0.414108 0.090 Uiso 1 1 calc GR . . . .
C26 C 0.4786(4) 0.3609(13) 0.2988(6) 0.052(3) Uani 1 1 d . . . . .
H26A H 0.493427 0.445015 0.305202 0.077 Uiso 1 1 calc GR . . . .
H26B H 0.476517 0.330843 0.253509 0.077 Uiso 1 1 calc GR . . . .
H26C H 0.500433 0.304674 0.332789 0.077 Uiso 1 1 calc GR . . . .
C54 C 0.1700(6) 0.8101(14) 0.6351(8) 0.068(4) Uani 1 1 d . . . . .
H54 H 0.180567 0.798651 0.593493 0.082 Uiso 1 1 calc R . . . .
C55 C 0.2100(8) 0.8938(17) 0.6808(11) 0.119(8) Uani 1 1 d . . . . .
H55A H 0.202053 0.906235 0.723230 0.179 Uiso 1 1 calc GR . . . .
H55B H 0.209884 0.974491 0.658630 0.179 Uiso 1 1 calc GR . . . .
H55C H 0.244056 0.855083 0.690262 0.179 Uiso 1 1 calc GR . . . .
C53A C 0.1282(19) 0.230(4) 0.577(4) 0.076(4) Uani 0.39(8) 1 d D . P A 1
H53A H 0.141809 0.157863 0.559725 0.114 Uiso 0.39(8) 1 calc GR . P A 1
H53B H 0.100432 0.268608 0.541130 0.114 Uiso 0.39(8) 1 calc GR . P A 1
H53C H 0.114774 0.203742 0.613874 0.114 Uiso 0.39(8) 1 calc GR . P A 1
C53B C 0.1217(10) 0.250(3) 0.600(3) 0.076(4) Uani 0.61(8) 1 d D . P A 2
H53D H 0.123482 0.169910 0.577903 0.114 Uiso 0.61(8) 1 calc GR . P A 2
H53E H 0.091558 0.296875 0.572544 0.114 Uiso 0.61(8) 1 calc GR . P A 2
H53F H 0.118822 0.235567 0.644906 0.114 Uiso 0.61(8) 1 calc GR . P A 2
C23 C 0.4106(4) 0.3553(14) 0.6053(6) 0.055(4) Uani 1 1 d . . . . .
H23A H 0.442043 0.307274 0.609420 0.083 Uiso 1 1 calc GR . . . .
H23B H 0.391563 0.316716 0.633156 0.083 Uiso 1 1 calc GR . . . .
H23C H 0.419858 0.441031 0.620608 0.083 Uiso 1 1 calc GR . . . .
C61 C 0.1054(5) 0.2830(12) 0.3324(8) 0.060(4) Uani 1 1 d . . . . .
H61A H 0.094638 0.276221 0.283055 0.091 Uiso 1 1 calc GR . . . .
H61B H 0.074873 0.284313 0.347899 0.091 Uiso 1 1 calc GR . . . .
H61C H 0.127051 0.211220 0.352378 0.091 Uiso 1 1 calc GR . . . .
C30 C 0.2534(6) 0.0080(15) 0.4735(8) 0.071(5) Uani 1 1 d . . . . .
H30A H 0.244603 0.047907 0.428963 0.107 Uiso 1 1 calc GR . . . .
H30B H 0.249596 0.068489 0.506945 0.107 Uiso 1 1 calc GR . . . .
H30C H 0.230270 -0.062850 0.471617 0.107 Uiso 1 1 calc GR . . . .
C47 C 0.1695(6) 0.6592(18) 0.7308(8) 0.074(5) Uani 1 1 d . . . . .
H47 H 0.169314 0.729069 0.758787 0.089 Uiso 1 1 calc R . . . .
C29 C 0.3244(6) -0.1053(15) 0.5647(7) 0.071(5) Uani 1 1 d . . . . .
H29A H 0.358206 -0.145600 0.574281 0.107 Uiso 1 1 calc GR . . . .
H29B H 0.298226 -0.168327 0.564123 0.107 Uiso 1 1 calc GR . . . .
H29C H 0.325588 -0.043298 0.599747 0.107 Uiso 1 1 calc GR . . . .
C52 C 0.2231(6) 0.2539(15) 0.6370(8) 0.076(4) Uani 1 1 d . . . . .
H52A H 0.252488 0.311510 0.649706 0.114 Uiso 1 1 calc GR . . . .
H52B H 0.227766 0.193868 0.603761 0.114 Uiso 1 1 calc GR . . . .
H52C H 0.221029 0.209263 0.677142 0.114 Uiso 1 1 calc GR . . . .
C51 C 0.1728(6) 0.3284(14) 0.6058(8) 0.067(4) Uani 1 1 d D . . . .
H51 H 0.177636 0.365569 0.564003 0.081 Uiso 0.39(8) 1 calc R . P A 1
H51A H 0.171801 0.357414 0.559660 0.081 Uiso 0.61(8) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Pd3 2.5927(10) . ?
I1 Pd3 2.5979(12) 3_656 ?
Pd2 Pd2 2.6296(12) 3_566 ?
Pd2 I2 2.6061(11) . ?
Pd2 I2 2.6074(9) 3_566 ?
Pd2 C44 2.041(9) . ?
Pd3 Pd3 2.6539(14) 3_656 ?
Pd3 C15 2.057(10) . ?
C15 N11 1.355(12) . ?
C15 N14 1.351(14) . ?
C44 N40 1.357(12) . ?
C44 N43 1.368(12) . ?
N11 C5 1.433(14) . ?
N11 C12 1.386(13) . ?
N14 C13 1.369(12) . ?
N14 C16 1.458(13) . ?
N40 C34 1.421(13) . ?
N40 C41 1.383(11) . ?
N43 C45 1.425(13) . ?
N43 C42 1.404(11) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C31 1.538(16) . ?
C13 H13 0.9300 . ?
C13 C12 1.333(16) . ?
C6 C5 1.380(14) . ?
C6 C7 1.379(16) . ?
C6 C31 1.535(14) . ?
C45 C50 1.405(16) . ?
C45 C46 1.393(17) . ?
C17 C16 1.396(13) . ?
C17 C25 1.515(14) . ?
C17 C18 1.392(15) . ?
C5 C10 1.404(14) . ?
C34 C39 1.402(15) . ?
C34 C35 1.406(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.398(14) . ?
C20 C19 1.381(14) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C25 1.519(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(15) . ?
C12 H12 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.391(16) . ?
C36 C35 1.362(15) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C57 1.528(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(17) . ?
C9 C8 1.360(16) . ?
C42 H42 0.9300 . ?
C42 C41 1.320(14) . ?
C41 H41 0.9300 . ?
C50 C49 1.372(18) . ?
C50 C51 1.53(2) . ?
C10 C28 1.521(17) . ?
C48 H48 0.9300 . ?
C48 C49 1.38(2) . ?
C48 C47 1.38(2) . ?
C39 C57 1.510(15) . ?
C39 C38 1.379(15) . ?
C31 H31 0.9800 . ?
C31 C32 1.552(14) . ?
C37 H37 0.9300 . ?
C37 C38 1.363(16) . ?
C57 H57 0.9800 . ?
C57 C58 1.501(15) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C62 C60 1.534(14) . ?
C38 H38 0.9300 . ?
C16 C21 1.380(14) . ?
C25 H25 0.9800 . ?
C25 C26 1.532(13) . ?
C21 C22 1.530(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(15) . ?
C8 H8 0.9300 . ?
C35 C60 1.525(15) . ?
C19 H19 0.9300 . ?
C46 C54 1.52(2) . ?
C46 C47 1.35(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C22 1.516(15) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56 C54 1.483(18) . ?
C60 H60 0.9800 . ?
C60 C61 1.517(16) . ?
C22 H22 0.9800 . ?
C22 C23 1.505(16) . ?
C28 H28 0.9800 . ?
C28 C30 1.530(18) . ?
C28 C29 1.539(18) . ?
C49 H49 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C54 H54 0.9800 . ?
C54 C55 1.47(2) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C53A H53A 0.9600 . ?
C53A H53B 0.9600 . ?
C53A H53C 0.9600 . ?
C53A C51 1.54(2) . ?
C53B H53D 0.9600 . ?
C53B H53E 0.9600 . ?
C53B H53F 0.9600 . ?
C53B C51 1.56(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C47 H47 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 C51 1.52(2) . ?
C51 H51 0.9800 . ?
C51 H51A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Pd3 I1 Pd3 61.50(3) . 3_656 ?
I2 Pd2 Pd2 59.69(3) 3_566 3_566 ?
I2 Pd2 Pd2 59.74(3) . 3_566 ?
I2 Pd2 I2 119.42(3) . 3_566 ?
C44 Pd2 Pd2 178.4(3) . 3_566 ?
C44 Pd2 I2 118.7(3) . . ?
C44 Pd2 I2 121.9(3) . 3_566 ?
Pd2 I2 Pd2 60.58(3) . 3_566 ?
I1 Pd3 I1 118.50(3) . 3_656 ?
I1 Pd3 Pd3 59.15(3) 3_656 3_656 ?
I1 Pd3 Pd3 59.35(3) . 3_656 ?
C15 Pd3 I1 123.2(3) . 3_656 ?
C15 Pd3 I1 118.2(3) . . ?
C15 Pd3 Pd3 176.8(3) . 3_656 ?
N11 C15 Pd3 123.7(8) . . ?
N14 C15 Pd3 131.1(7) . . ?
N14 C15 N11 105.1(8) . . ?
N40 C44 Pd2 127.9(7) . . ?
N40 C44 N43 104.1(7) . . ?
N43 C44 Pd2 128.0(7) . . ?
C15 N11 C5 126.1(8) . . ?
C15 N11 C12 109.8(9) . . ?
C12 N11 C5 124.1(8) . . ?
C15 N14 C13 110.7(9) . . ?
C15 N14 C16 127.3(8) . . ?
C13 N14 C16 122.0(9) . . ?
C44 N40 C34 124.5(7) . . ?
C44 N40 C41 110.8(9) . . ?
C41 N40 C34 124.7(8) . . ?
C44 N43 C45 124.3(7) . . ?
C44 N43 C42 110.5(8) . . ?
C42 N43 C45 125.0(8) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
N14 C13 H13 126.3 . . ?
C12 C13 N14 107.3(10) . . ?
C12 C13 H13 126.3 . . ?
C5 C6 C31 121.9(10) . . ?
C7 C6 C5 118.3(10) . . ?
C7 C6 C31 119.9(9) . . ?
C50 C45 N43 118.3(11) . . ?
C46 C45 N43 118.2(10) . . ?
C46 C45 C50 123.4(11) . . ?
C16 C17 C25 122.0(10) . . ?
C18 C17 C16 116.2(9) . . ?
C18 C17 C25 121.8(9) . . ?
C6 C5 N11 118.0(9) . . ?
C6 C5 C10 122.3(11) . . ?
C10 C5 N11 119.5(10) . . ?
C39 C34 N40 119.3(10) . . ?
C39 C34 C35 122.5(10) . . ?
C35 C34 N40 118.1(10) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(9) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(11) . . ?
C8 C7 H7 119.7 . . ?
N11 C12 H12 126.4 . . ?
C13 C12 N11 107.1(9) . . ?
C13 C12 H12 126.4 . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.2(11) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.1(11) . . ?
N43 C42 H42 126.8 . . ?
C41 C42 N43 106.3(8) . . ?
C41 C42 H42 126.8 . . ?
N40 C41 H41 125.9 . . ?
C42 C41 N40 108.2(8) . . ?
C42 C41 H41 125.9 . . ?
C45 C50 C51 122.3(11) . . ?
C49 C50 C45 116.4(13) . . ?
C49 C50 C51 121.3(13) . . ?
C5 C10 C28 120.5(11) . . ?
C9 C10 C5 117.1(10) . . ?
C9 C10 C28 122.4(10) . . ?
C49 C48 H48 119.5 . . ?
C49 C48 C47 121.1(13) . . ?
C47 C48 H48 119.5 . . ?
C34 C39 C57 122.9(10) . . ?
C38 C39 C34 116.9(11) . . ?
C38 C39 C57 120.2(10) . . ?
C33 C31 H31 108.0 . . ?
C33 C31 C32 109.1(10) . . ?
C6 C31 C33 111.4(9) . . ?
C6 C31 H31 108.0 . . ?
C6 C31 C32 112.0(9) . . ?
C32 C31 H31 108.0 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(10) . . ?
C38 C37 H37 119.9 . . ?
C59 C57 H57 106.7 . . ?
C39 C57 C59 112.2(9) . . ?
C39 C57 H57 106.7 . . ?
C58 C57 C59 111.7(10) . . ?
C58 C57 C39 112.4(9) . . ?
C58 C57 H57 106.7 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
C39 C38 H38 119.1 . . ?
C37 C38 C39 121.8(11) . . ?
C37 C38 H38 119.1 . . ?
C17 C16 N14 117.4(9) . . ?
C21 C16 N14 118.0(8) . . ?
C21 C16 C17 124.3(10) . . ?
C17 C25 C27 111.5(9) . . ?
C17 C25 H25 108.1 . . ?
C17 C25 C26 110.5(9) . . ?
C27 C25 H25 108.1 . . ?
C27 C25 C26 110.3(9) . . ?
C26 C25 H25 108.1 . . ?
C20 C21 C22 120.3(9) . . ?
C16 C21 C20 116.9(9) . . ?
C16 C21 C22 122.8(9) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(9) . . ?
C19 C18 H18 119.2 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(12) . . ?
C9 C8 H8 119.7 . . ?
C34 C35 C60 121.9(10) . . ?
C36 C35 C34 117.4(10) . . ?
C36 C35 C60 120.6(11) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.5(10) . . ?
C18 C19 H19 119.8 . . ?
C45 C46 C54 120.3(11) . . ?
C47 C46 C45 117.4(14) . . ?
C47 C46 C54 122.3(13) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
C62 C60 H60 107.3 . . ?
C35 C60 C62 110.9(9) . . ?
C35 C60 H60 107.3 . . ?
C61 C60 C62 111.0(10) . . ?
C61 C60 C35 112.8(9) . . ?
C61 C60 H60 107.3 . . ?
C21 C22 H22 107.0 . . ?
C24 C22 C21 110.7(9) . . ?
C24 C22 H22 107.0 . . ?
C23 C22 C21 113.7(9) . . ?
C23 C22 C24 111.0(10) . . ?
C23 C22 H22 107.0 . . ?
C10 C28 H28 107.8 . . ?
C10 C28 C30 110.3(10) . . ?
C10 C28 C29 113.3(12) . . ?
C30 C28 H28 107.8 . . ?
C30 C28 C29 109.7(11) . . ?
C29 C28 H28 107.8 . . ?
C50 C49 C48 120.7(14) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C46 C54 H54 105.9 . . ?
C56 C54 C46 112.2(13) . . ?
C56 C54 H54 105.9 . . ?
C55 C54 C46 112.1(14) . . ?
C55 C54 C56 114.2(14) . . ?
C55 C54 H54 105.9 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C51 C53A H53A 109.5 . . ?
C51 C53A H53B 109.5 . . ?
C51 C53A H53C 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C51 C53B H53D 109.5 . . ?
C51 C53B H53E 109.5 . . ?
C51 C53B H53F 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C48 C47 H47 119.6 . . ?
C46 C47 C48 120.9(14) . . ?
C46 C47 H47 119.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C50 C51 C53A 126(3) . . ?
C50 C51 C53B 106(2) . . ?
C50 C51 H51 103.5 . . ?
C50 C51 H51A 108.8 . . ?
C53A C51 H51 103.5 . . ?
C53B C51 H51A 108.8 . . ?
C52 C51 C50 111.0(12) . . ?
C52 C51 C53A 107(3) . . ?
C52 C51 C53B 113.6(18) . . ?
C52 C51 H51 103.5 . . ?
C52 C51 H51A 108.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
'Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling'
_oxdiff_exptl_absorpt_empirical_full_max 1.823
_oxdiff_exptl_absorpt_empirical_full_min 0.697
####################################################################### 
# 
# 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_dea-469b
_database_code_depnum_ccdc_archive 'CCDC 1895949'
loop_
_audit_author_name
_audit_author_address
'Bert Mallick'
;Ruhr-Universit?t Bochum
Germany
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;
_audit_creation_date             2019-02-07
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5477)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 Br2 N4 Pd, 2(C4 H8 O2)'
_chemical_formula_sum            'C62 H88 Br2 N4 O4 Pd'
_chemical_formula_weight         1219.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C62 H88 Br2 N4 O4 Pd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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                   20.6001(5)
_cell_length_b                   13.1062(3)
_cell_length_c                   22.5609(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.910(2)
_cell_angle_gamma                90
_cell_volume                     5960.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8521
_cell_measurement_temperature    108(10)
_cell_measurement_theta_max      76.1170
_cell_measurement_theta_min      4.0020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.452
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2544
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -8 0 0.0265
1 8 -1 0.1182
-4 4 12 0.0964
4 -4 -12 0.0964
-5 -2 14 0.1321
5 2 -14 0.1321
-13 3 3 0.1410
13 -3 -3 0.1410
-8 2 -9 0.0850
8 -2 9 0.0850
2 8 2 0.0789
-2 -8 -2 0.0789

_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.116
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.5246 -8.4346 -0.3497 0.9586 0.2845 -0.0090
0.6134 8.4767 -1.0065 -0.9217 -0.3824 -0.0659
-4.2027 4.4601 12.2825 -0.4800 -0.1982 0.8546
4.2027 -4.4601 -12.2825 0.4800 0.1982 -0.8546
-5.0350 -1.7086 14.1065 0.1911 0.0803 0.9783
5.0350 1.7086 -14.1065 -0.1911 -0.0803 -0.9783
-12.7194 2.6362 2.5901 0.0738 -0.9355 0.3455
12.7194 -2.6362 -2.5901 -0.0738 0.9355 -0.3455
-8.0859 2.4536 -8.8137 0.0708 -0.8879 -0.4545
8.0859 -2.4536 8.8137 -0.0708 0.8879 0.4545
2.4582 8.2589 1.5598 -0.9804 -0.1823 0.0740
-2.4582 -8.2589 -1.5598 0.9804 0.1823 -0.0740

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14530
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.249
_diffrn_reflns_theta_min         4.023
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      108(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):
 
 # Type Start End Width tₑₓₚ ω θ κ φ Frames
 --------------------------------------------------------------------------
 1 ω 22.00 117.00 1.00 1.00 -- 42.65 38.00 0.00 95
 2 ω 74.00 112.00 1.00 1.00 -- 42.65 136.00-129.00 38
 3 ω 119.00 155.00 1.00 2.18 -- 112.00 45.00-120.00 36
 4 ω 133.00 158.00 1.00 2.18 -- 112.00 77.00 -30.00 25
 5 ω 121.00 158.00 1.00 2.18 -- 112.00 45.00 90.00 37
 6 ω 105.00 147.00 1.00 2.18 -- 112.00 111.00 90.00 42
 7 ω 79.00 126.00 1.00 2.18 -- 112.00 77.00 -30.00 47
 8 ω 104.00 153.00 1.00 2.18 -- 112.00 45.00-180.00 49
 9 ω 40.00 128.00 1.00 2.18 -- 112.00 -77.00 -30.00 88
 10 ω 40.00 114.00 1.00 2.18 -- 112.00-111.00 150.00 74
 11 ω 36.00 115.00 1.00 2.18 -- 112.00-111.00 -30.00 79
 12 ω 41.00 132.00 1.00 2.18 -- 112.00 -45.00 -30.00 91
 13 ω 9.00 97.00 1.00 1.00 -- 42.65-125.00 90.00 88
 14 ω -102.00 -70.00 1.00 1.00 -- -42.65 -38.00 -60.00 32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0302332000
_diffrn_orient_matrix_UB_12      -0.1077637000
_diffrn_orient_matrix_UB_13      -0.0102954000
_diffrn_orient_matrix_UB_21      0.0687667000
_diffrn_orient_matrix_UB_22      -0.0471759000
_diffrn_orient_matrix_UB_23      0.0245230000
_diffrn_orient_matrix_UB_31      -0.0138439000
_diffrn_orient_matrix_UB_32      0.0008929000
_diffrn_orient_matrix_UB_33      0.0645181000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5891
_reflns_number_total             6112
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.973
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.061
_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)+(0.0425P)²+9.2983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C14(H14), C28(H28), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C82(H82A,H82B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C15(H15), C16(H16), C19(H19), C26(H26), C27(H27), C99(H99)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C41(H41A,H41B,H41C), C80(H80A,
 H80B,H80C), C81(H81A,H81B,H81C), C84(H84A,H84B,H84C)
;
_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 0.000000 0.02362(2) 0.250000 0.00967(6) Uani 1 2 d S T P . .
C3 C 0.16699(10) -0.02276(15) 0.16935(9) 0.0167(4) Uani 1 1 d . . . . .
H3 H 0.190796 -0.061146 0.146457 0.020 Uiso 1 1 calc R . . . .
Br2 Br 0.05177(2) 0.03062(2) 0.35721(2) 0.01561(7) Uani 1 1 d . . . . .
N4 N 0.13196(8) 0.09940(12) 0.22134(7) 0.0134(3) Uani 1 1 d . . . . .
C5 C 0.08863(9) 0.02206(13) 0.22198(8) 0.0117(3) Uani 1 1 d . . . . .
N5 N 0.11150(7) -0.05416(12) 0.19053(7) 0.0121(3) Uani 1 1 d . . . . .
C8 C 0.08774(9) -0.15769(14) 0.18238(9) 0.0138(3) Uani 1 1 d . . . . .
O8 O 0.30894(9) 0.09800(15) 0.01363(8) 0.0360(4) Uani 1 1 d . . . . .
O7 O 0.27000(9) 0.01146(16) 0.08418(8) 0.0362(4) Uani 1 1 d . . . . .
C9 C 0.17956(9) 0.07334(16) 0.18823(9) 0.0177(4) Uani 1 1 d . . . . .
H9 H 0.213580 0.114808 0.180675 0.021 Uiso 1 1 calc R . . . .
C10 C 0.09804(9) -0.22224(15) 0.23352(9) 0.0156(4) Uani 1 1 d . . . . .
C11 C 0.06130(9) -0.19234(15) 0.12360(9) 0.0152(4) Uani 1 1 d . . . . .
C12 C 0.21094(9) 0.12349(15) 0.34351(9) 0.0181(4) Uani 1 1 d . . . . .
H12 H 0.186495 0.060504 0.330484 0.022 Uiso 1 1 calc R . . . .
C14 C 0.13446(10) -0.18497(15) 0.29536(9) 0.0175(4) Uani 1 1 d . . . . .
H14 H 0.116216 -0.118039 0.302381 0.021 Uiso 1 1 calc R . . . .
C15 C 0.04902(10) -0.35884(15) 0.16662(10) 0.0222(4) Uani 1 1 d . . . . .
H15 H 0.034884 -0.426250 0.161422 0.027 Uiso 1 1 calc R . . . .
C16 C 0.07628(10) -0.32259(15) 0.22418(9) 0.0194(4) Uani 1 1 d . . . . .
H16 H 0.080087 -0.366289 0.257197 0.023 Uiso 1 1 calc R . . . .
C17 C 0.10191(10) 0.28001(15) 0.21536(9) 0.0181(4) Uani 1 1 d . . . . .
C18 C 0.28044(10) 0.11290(18) 0.33002(10) 0.0246(4) Uani 1 1 d . . . . .
H18A H 0.276934 0.100216 0.287573 0.037 Uiso 1 1 calc GR . . . .
H18B H 0.303115 0.057059 0.352943 0.037 Uiso 1 1 calc GR . . . .
H18C H 0.304863 0.174790 0.341095 0.037 Uiso 1 1 calc GR . . . .
C19 C 0.04283(10) -0.29500(15) 0.11702(10) 0.0195(4) Uani 1 1 d . . . . .
H19 H 0.026047 -0.320844 0.078520 0.023 Uiso 1 1 calc R . . . .
C21 C 0.13362(9) 0.19872(14) 0.24971(8) 0.0142(3) Uani 1 1 d . . . . .
C23 C 0.10713(12) -0.15166(19) 0.03095(10) 0.0277(5) Uani 1 1 d . . . . .
H23A H 0.102610 -0.221767 0.018448 0.042 Uiso 1 1 calc GR . . . .
H23B H 0.150385 -0.140966 0.055790 0.042 Uiso 1 1 calc GR . . . .
H23C H 0.101599 -0.108547 -0.004136 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.17339(9) 0.21164(15) 0.30812(8) 0.0152(4) Uani 1 1 d . . . . .
C26 C 0.14872(11) 0.39231(16) 0.29847(10) 0.0232(4) Uani 1 1 d . . . . .
H26 H 0.153870 0.457672 0.314811 0.028 Uiso 1 1 calc R . . . .
C27 C 0.17957(10) 0.31020(16) 0.33160(9) 0.0191(4) Uani 1 1 d . . . . .
H27 H 0.204864 0.321223 0.370241 0.023 Uiso 1 1 calc R . . . .
C28 C 0.05410(10) -0.12564(15) 0.06727(8) 0.0179(4) Uani 1 1 d . . . . .
H28 H 0.060144 -0.054327 0.080309 0.021 Uiso 1 1 calc R . . . .
C29 C 0.20893(10) -0.17087(18) 0.29697(10) 0.0242(4) Uani 1 1 d . . . . .
H29A H 0.227134 -0.233606 0.285638 0.036 Uiso 1 1 calc GR . . . .
H29B H 0.231225 -0.152160 0.337167 0.036 Uiso 1 1 calc GR . . . .
H29C H 0.214909 -0.118047 0.269106 0.036 Uiso 1 1 calc GR . . . .
C30 C 0.06187(11) 0.26694(16) 0.15134(9) 0.0218(4) Uani 1 1 d . . . . .
H30 H 0.060069 0.193995 0.141595 0.026 Uiso 1 1 calc R . . . .
C32 C 0.12558(13) -0.2546(2) 0.34706(10) 0.0306(5) Uani 1 1 d . . . . .
H32A H 0.079130 -0.263577 0.346127 0.046 Uiso 1 1 calc GR . . . .
H32B H 0.146569 -0.224533 0.384981 0.046 Uiso 1 1 calc GR . . . .
H32C H 0.145453 -0.319717 0.342701 0.046 Uiso 1 1 calc GR . . . .
C33 C -0.00925(12) 0.30538(18) 0.14573(12) 0.0337(5) Uani 1 1 d . . . . .
H33A H -0.034227 0.291383 0.105720 0.051 Uiso 1 1 calc GR . . . .
H33B H -0.008707 0.377583 0.152966 0.051 Uiso 1 1 calc GR . . . .
H33C H -0.029437 0.271287 0.174987 0.051 Uiso 1 1 calc GR . . . .
C36 C 0.09647(15) 0.3216(2) 0.10681(10) 0.0418(7) Uani 1 1 d . . . . .
H36A H 0.138917 0.290643 0.107808 0.063 Uiso 1 1 calc GR . . . .
H36B H 0.102480 0.392196 0.117917 0.063 Uiso 1 1 calc GR . . . .
H36C H 0.069783 0.316340 0.066666 0.063 Uiso 1 1 calc GR . . . .
C41 C 0.21632(11) 0.13458(19) 0.41191(9) 0.0263(5) Uani 1 1 d . . . . .
H41A H 0.173067 0.146608 0.420136 0.039 Uiso 1 1 calc GR . . . .
H41B H 0.244862 0.190976 0.426626 0.039 Uiso 1 1 calc GR . . . .
H41C H 0.234419 0.073097 0.431869 0.039 Uiso 1 1 calc GR . . . .
C99 C 0.11028(11) 0.37717(16) 0.24113(10) 0.0235(4) Uani 1 1 d . . . . .
H99 H 0.089680 0.432732 0.219404 0.028 Uiso 1 1 calc R . . . .
C85 C 0.26146(11) 0.06747(17) 0.04143(10) 0.0245(4) Uani 1 1 d . . . . .
C80 C -0.01503(11) -0.13639(17) 0.02651(10) 0.0248(4) Uani 1 1 d . . . . .
H80A H -0.019062 -0.090148 -0.007052 0.037 Uiso 1 1 calc GR . . . .
H80B H -0.048189 -0.120655 0.049404 0.037 Uiso 1 1 calc GR . . . .
H80C H -0.021100 -0.205110 0.011665 0.037 Uiso 1 1 calc GR . . . .
C82 C 0.37466(13) 0.0609(2) 0.03703(12) 0.0379(6) Uani 1 1 d . . . . .
H82A H 0.380897 0.052079 0.080526 0.045 Uiso 1 1 calc R . . . .
H82B H 0.406687 0.110870 0.029343 0.045 Uiso 1 1 calc R . . . .
C81 C 0.38669(16) -0.0378(2) 0.00877(13) 0.0431(7) Uani 1 1 d . . . . .
H81A H 0.373447 -0.032269 -0.034472 0.065 Uiso 1 1 calc GR . . . .
H81B H 0.361358 -0.090491 0.022980 0.065 Uiso 1 1 calc GR . . . .
H81C H 0.433024 -0.054317 0.019545 0.065 Uiso 1 1 calc GR . . . .
C84 C 0.19573(14) 0.1132(2) 0.01301(12) 0.0417(6) Uani 1 1 d . . . . .
H84A H 0.180617 0.084742 -0.026635 0.063 Uiso 1 1 calc GR . . . .
H84B H 0.200384 0.185804 0.009796 0.063 Uiso 1 1 calc GR . . . .
H84C H 0.164073 0.098526 0.037670 0.063 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 Br2 2.43539(19) . ?
Pd1 Br2 2.43536(19) 2 ?
Pd1 C5 2.0519(19) 2 ?
Pd1 C5 2.0518(19) . ?
C3 H3 0.9300 . ?
C3 N5 1.389(2) . ?
C3 C9 1.338(3) . ?
N4 C5 1.353(2) . ?
N4 C9 1.392(2) . ?
N4 C21 1.448(2) . ?
C5 N5 1.364(2) . ?
N5 C8 1.441(2) . ?
C8 C10 1.411(3) . ?
C8 C11 1.401(3) . ?
O8 C85 1.328(3) . ?
O8 C82 1.433(3) . ?
O7 C85 1.196(3) . ?
C9 H9 0.9300 . ?
C10 C14 1.522(3) . ?
C10 C16 1.392(3) . ?
C11 C19 1.398(3) . ?
C11 C28 1.524(3) . ?
C12 H12 0.9800 . ?
C12 C18 1.530(3) . ?
C12 C25 1.522(3) . ?
C12 C41 1.531(3) . ?
C14 H14 0.9800 . ?
C14 C29 1.538(3) . ?
C14 C32 1.522(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(3) . ?
C15 C19 1.382(3) . ?
C16 H16 0.9300 . ?
C17 C21 1.398(3) . ?
C17 C30 1.518(3) . ?
C17 C99 1.396(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C21 C25 1.411(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C28 1.533(3) . ?
C25 C27 1.392(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(3) . ?
C26 C99 1.384(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9800 . ?
C28 C80 1.534(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9800 . ?
C30 C33 1.529(3) . ?
C30 C36 1.525(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C99 H99 0.9300 . ?
C85 C84 1.499(3) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C81 1.485(4) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 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
Br2 Pd1 Br2 175.685(11) 2 . ?
C5 Pd1 Br2 85.96(5) . 2 ?
C5 Pd1 Br2 94.09(5) . . ?
C5 Pd1 Br2 85.95(5) 2 . ?
C5 Pd1 Br2 94.09(5) 2 2 ?
C5 Pd1 C5 178.86(10) . 2 ?
N5 C3 H3 126.6 . . ?
C9 C3 H3 126.6 . . ?
C9 C3 N5 106.76(17) . . ?
C5 N4 C9 111.17(16) . . ?
C5 N4 C21 128.65(16) . . ?
C9 N4 C21 120.18(16) . . ?
N4 C5 Pd1 128.82(13) . . ?
N4 C5 N5 104.11(16) . . ?
N5 C5 Pd1 126.32(13) . . ?
C3 N5 C8 121.12(16) . . ?
C5 N5 C3 111.04(15) . . ?
C5 N5 C8 127.67(15) . . ?
C10 C8 N5 118.04(17) . . ?
C11 C8 N5 118.78(17) . . ?
C11 C8 C10 122.89(18) . . ?
C85 O8 C82 117.1(2) . . ?
C3 C9 N4 106.88(17) . . ?
C3 C9 H9 126.6 . . ?
N4 C9 H9 126.6 . . ?
C8 C10 C14 121.32(17) . . ?
C16 C10 C8 116.96(18) . . ?
C16 C10 C14 121.64(18) . . ?
C8 C11 C28 123.71(17) . . ?
C19 C11 C8 117.17(18) . . ?
C19 C11 C28 119.08(18) . . ?
C18 C12 H12 107.9 . . ?
C18 C12 C41 109.45(17) . . ?
C25 C12 H12 107.9 . . ?
C25 C12 C18 111.08(16) . . ?
C25 C12 C41 112.33(17) . . ?
C41 C12 H12 107.9 . . ?
C10 C14 H14 107.6 . . ?
C10 C14 C29 111.14(16) . . ?
C29 C14 H14 107.6 . . ?
C32 C14 C10 113.31(18) . . ?
C32 C14 H14 107.6 . . ?
C32 C14 C29 109.33(17) . . ?
C16 C15 H15 119.9 . . ?
C19 C15 H15 119.9 . . ?
C19 C15 C16 120.15(19) . . ?
C10 C16 H16 119.3 . . ?
C15 C16 C10 121.39(19) . . ?
C15 C16 H16 119.3 . . ?
C21 C17 C30 122.79(18) . . ?
C99 C17 C21 117.45(18) . . ?
C99 C17 C30 119.70(18) . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 H19 119.4 . . ?
C15 C19 C11 121.28(19) . . ?
C15 C19 H19 119.4 . . ?
C17 C21 N4 118.33(16) . . ?
C17 C21 C25 122.77(17) . . ?
C25 C21 N4 118.49(16) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C23 H23A 109.5 . . ?
C28 C23 H23B 109.5 . . ?
C28 C23 H23C 109.5 . . ?
C21 C25 C12 122.22(17) . . ?
C27 C25 C12 120.55(17) . . ?
C27 C25 C21 117.17(17) . . ?
C27 C26 H26 119.9 . . ?
C99 C26 H26 119.9 . . ?
C99 C26 C27 120.15(19) . . ?
C25 C27 H27 119.4 . . ?
C26 C27 C25 121.27(18) . . ?
C26 C27 H27 119.4 . . ?
C11 C28 C23 111.14(17) . . ?
C11 C28 H28 108.2 . . ?
C11 C28 C80 111.45(17) . . ?
C23 C28 H28 108.2 . . ?
C23 C28 C80 109.56(17) . . ?
C80 C28 H28 108.2 . . ?
C14 C29 H29A 109.5 . . ?
C14 C29 H29B 109.5 . . ?
C14 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C30 H30 108.2 . . ?
C17 C30 C33 111.39(18) . . ?
C17 C30 C36 109.74(17) . . ?
C33 C30 H30 108.2 . . ?
C36 C30 H30 108.2 . . ?
C36 C30 C33 111.1(2) . . ?
C14 C32 H32A 109.5 . . ?
C14 C32 H32B 109.5 . . ?
C14 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C12 C41 H41A 109.5 . . ?
C12 C41 H41B 109.5 . . ?
C12 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C17 C99 H99 119.4 . . ?
C26 C99 C17 121.18(19) . . ?
C26 C99 H99 119.4 . . ?
O8 C85 C84 111.5(2) . . ?
O7 C85 O8 124.5(2) . . ?
O7 C85 C84 124.1(2) . . ?
C28 C80 H80A 109.5 . . ?
C28 C80 H80B 109.5 . . ?
C28 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O8 C82 H82A 109.3 . . ?
O8 C82 H82B 109.3 . . ?
O8 C82 C81 111.5(2) . . ?
H82A C82 H82B 108.0 . . ?
C81 C82 H82A 109.3 . . ?
C81 C82 H82B 109.3 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
C85 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 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 C5 N5 C3 168.96(13) . . . . ?
Pd1 C5 N5 C8 -15.8(3) . . . . ?
C3 N5 C8 C10 107.0(2) . . . . ?
C3 N5 C8 C11 -67.1(2) . . . . ?
N4 C5 N5 C3 -1.8(2) . . . . ?
N4 C5 N5 C8 173.42(17) . . . . ?
N4 C21 C25 C12 -3.8(3) . . . . ?
N4 C21 C25 C27 173.39(17) . . . . ?
C5 N4 C9 C3 -1.8(2) . . . . ?
C5 N4 C21 C17 -93.9(2) . . . . ?
C5 N4 C21 C25 93.3(2) . . . . ?
C5 N5 C8 C10 -67.8(2) . . . . ?
C5 N5 C8 C11 118.1(2) . . . . ?
N5 C3 C9 N4 0.6(2) . . . . ?
N5 C8 C10 C14 -1.3(3) . . . . ?
N5 C8 C10 C16 -178.29(16) . . . . ?
N5 C8 C11 C19 175.86(16) . . . . ?
N5 C8 C11 C28 -1.9(3) . . . . ?
C8 C10 C14 C29 -71.0(2) . . . . ?
C8 C10 C14 C32 165.41(19) . . . . ?
C8 C10 C16 C15 3.4(3) . . . . ?
C8 C11 C19 C15 1.5(3) . . . . ?
C8 C11 C28 C23 104.7(2) . . . . ?
C8 C11 C28 C80 -132.76(19) . . . . ?
C9 C3 N5 C5 0.8(2) . . . . ?
C9 C3 N5 C8 -174.82(17) . . . . ?
C9 N4 C5 Pd1 -168.26(14) . . . . ?
C9 N4 C5 N5 2.2(2) . . . . ?
C9 N4 C21 C17 86.3(2) . . . . ?
C9 N4 C21 C25 -86.5(2) . . . . ?
C10 C8 C11 C19 2.1(3) . . . . ?
C10 C8 C11 C28 -175.72(17) . . . . ?
C11 C8 C10 C14 172.50(16) . . . . ?
C11 C8 C10 C16 -4.5(3) . . . . ?
C12 C25 C27 C26 176.26(19) . . . . ?
C14 C10 C16 C15 -173.52(18) . . . . ?
C16 C10 C14 C29 105.8(2) . . . . ?
C16 C10 C14 C32 -17.8(3) . . . . ?
C16 C15 C19 C11 -2.4(3) . . . . ?
C17 C21 C25 C12 -176.29(18) . . . . ?
C17 C21 C25 C27 0.9(3) . . . . ?
C18 C12 C25 C21 89.9(2) . . . . ?
C18 C12 C25 C27 -87.2(2) . . . . ?
C19 C11 C28 C23 -73.0(2) . . . . ?
C19 C11 C28 C80 49.5(2) . . . . ?
C19 C15 C16 C10 -0.1(3) . . . . ?
C21 N4 C5 Pd1 12.0(3) . . . . ?
C21 N4 C5 N5 -177.62(17) . . . . ?
C21 N4 C9 C3 178.02(17) . . . . ?
C21 C17 C30 C33 123.3(2) . . . . ?
C21 C17 C30 C36 -113.2(2) . . . . ?
C21 C17 C99 C26 0.2(3) . . . . ?
C21 C25 C27 C26 -1.0(3) . . . . ?
C27 C26 C99 C17 -0.3(3) . . . . ?
C28 C11 C19 C15 179.35(18) . . . . ?
C30 C17 C21 N4 4.5(3) . . . . ?
C30 C17 C21 C25 176.94(18) . . . . ?
C30 C17 C99 C26 -177.4(2) . . . . ?
C41 C12 C25 C21 -147.15(18) . . . . ?
C41 C12 C25 C27 35.7(3) . . . . ?
C99 C17 C21 N4 -173.01(18) . . . . ?
C99 C17 C21 C25 -0.5(3) . . . . ?
C99 C17 C30 C33 -59.3(3) . . . . ?
C99 C17 C30 C36 64.2(3) . . . . ?
C99 C26 C27 C25 0.7(3) . . . . ?
C85 O8 C82 C81 88.5(3) . . . . ?
C82 O8 C85 O7 -0.2(4) . . . . ?
C82 O8 C85 C84 179.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
 - Absorption correction using spherical harmonics
 - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.831
####################################################################### 
# 
# 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_dea-564
_database_code_depnum_ccdc_archive 'CCDC 1895950'
loop_
_audit_author_name
_audit_author_address
'Bert Mallick'
;Ruhr-Universit?t Bochum
Germany
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;
_audit_creation_date             2019-02-07
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5477)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H73 Br N4 Pd, 2(C3 H6 O)'
_chemical_formula_sum            'C60 H85 Br N4 O2 Pd'
_chemical_formula_weight         1080.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H30 N5 Pd Br2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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                   12.3520(2)
_cell_length_b                   21.7347(4)
_cell_length_c                   21.4568(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.0258(15)
_cell_angle_gamma                90
_cell_volume                     5759.49(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11817
_cell_measurement_temperature    102.7(9)
_cell_measurement_theta_max      76.1820
_cell_measurement_theta_min      4.0340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.733
_exptl_absorpt_correction_T_max  0.370
_exptl_absorpt_correction_T_min  0.212
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -7 10 0.0385
-3 7 -11 0.0462
-7 7 4 0.0399
-7 2 7 0.0423
7 0 7 0.0459
-4 2 12 0.0418
4 12 1 0.0413
4 -4 -12 0.0541
-4 -12 -3 0.0390

_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.087
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.8533 -7.0574 9.9112 0.2228 0.9300 0.2924
-3.2768 6.5515 -10.8388 -0.2146 -0.8956 -0.3897
-6.5257 7.1790 4.1363 -0.1597 -0.6657 0.7289
-7.0009 1.8685 6.7715 0.1971 -0.4742 0.8581
6.8851 0.1547 6.9251 -0.3830 0.9237 0.0091
-3.9820 2.3744 11.9826 -0.0089 0.0009 1.0000
4.3316 11.8499 0.5057 -0.9870 0.1296 -0.0955
3.5331 -3.6501 -12.0795 0.1145 -0.0147 -0.9933
-3.5189 -12.2935 -2.9129 0.9859 -0.1294 -0.1057

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33081
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.995
_diffrn_reflns_theta_min         4.068
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102.7(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):
 
 # Type Start End Width tₑₓₚ ω θ κ φ Frames
 --------------------------------------------------------------------------
 1 ω -25.00 25.00 1.00 1.00 -- -42.53 37.00 60.00 50
 2 ω 17.00 91.00 1.00 1.00 -- 42.53-125.00 120.00 74
 3 ω 72.00 115.00 1.00 2.50 -- 112.00-115.00 -22.00 43
 4 ω 76.00 110.00 1.00 2.50 -- 112.00-111.00 30.00 34
 5 ω 64.00 113.00 1.00 2.50 -- 112.00-111.00 60.00 49
 6 ω 29.00 91.00 1.00 2.50 -- 112.00 -94.00 -30.00 62
 7 ω 29.00 92.00 1.00 2.50 -- 112.00 -94.00-120.00 63
 8 ω 125.00 151.00 1.00 2.50 -- 112.00 30.00 30.00 26
 9 ω 114.00 156.00 1.00 2.50 -- 112.00 45.00 -30.00 42
 10 ω 90.00 135.00 1.00 2.50 -- 112.00 30.00-150.00 45
 11 ω 88.00 137.00 1.00 2.50 -- 112.00 77.00 -30.00 49
 12 ω 88.00 153.00 1.00 2.50 -- 112.00 61.00 60.00 65
 13 ω 115.00 154.00 1.00 2.50 -- 112.00 45.00 120.00 39
 14 ω 84.00 158.00 1.00 2.50 -- 112.00 61.00 90.00 74
 15 ω 83.00 153.00 1.00 2.50 -- 112.00 61.00 30.00 70
 16 ω 29.00 108.00 1.00 2.50 -- 112.00 -94.00 120.00 79
 17 ω -114.00 -77.00 1.00 1.00 -- -42.53 -37.00-120.00 37
 18 ω -113.00 -15.00 1.00 1.00 -- -42.53 -57.00 -60.00 98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0497375000
_diffrn_orient_matrix_UB_12      -0.0649193000
_diffrn_orient_matrix_UB_13      -0.0044075000
_diffrn_orient_matrix_UB_21      0.0970327000
_diffrn_orient_matrix_UB_22      -0.0261341000
_diffrn_orient_matrix_UB_23      0.0374956000
_diffrn_orient_matrix_UB_31      -0.0604046000
_diffrn_orient_matrix_UB_32      0.0114102000
_diffrn_orient_matrix_UB_33      0.0611162000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8963
_reflns_number_total             10492
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.835
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10492
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+1.2933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Br(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Pd1-Br1 \\sim Pd1-Br2
 with sigma of 0.02
 Pd1-HB \\sim Pd1-HA
 with sigma of 0.02
 Br2-HB \\sim Br1-HA
 with sigma of 0.02
 Br2-HA \\sim Br1-HB
 with sigma of 0.02
3. Restrained planarity
 Pd1, Br1, Br2, HA, HB
 with sigma of 0.1
4. Others
 Sof(Br1)=Sof(HA)=1-FVAR(1)
 Sof(Br2)=Sof(HB)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C20(H20), C49(H49), C52(H52), C55(H55), C26(H26), C29(H29), C58(H58), C23(H23)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C34(H34), C18(H18), C47(H47), C45(H45), C11(H11), C40(H40),
 C39(H39), C36(H36), C46(H46), C5(H5), C35(H35), C(H), C16(H16), C17(H17),
 C7(H7)
5.c Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C51(H51A,H51B,H51C), C25(H25A,H25B,H25C), C31(H31A,H31B,
 H31C), C30(H30A,H30B,H30C), C50(H50A,H50B,H50C), C24(H24A,H24B,H24C), C59(H59A,
 H59B,H59C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C63(H63A,H63B,H63C),
 C21(H21A,H21B,H21C), C57(H57A,H57B,H57C), C54(H54A,H54B,H54C), C27(H27A,H27B,
 H1), C56(H56A,H56B,H56C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C64(H64A,
 H64B,H64C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.66180(2) 0.22075(2) 0.83364(2) 0.01831(6) Uani 1 1 d D . . . .
Br1 Br 0.5601(8) 0.3038(4) 0.8925(4) 0.016(3) Uani 0.0211(11) 1 d D . P A 1
HA H 0.72(3) 0.176(12) 0.790(12) 0.019 Uiso 0.0211(11) 1 d DR . P A 1
Br2 Br 0.76299(2) 0.13998(2) 0.77118(2) 0.02725(8) Uani 0.9789(11) 1 d D . P A
2
HB H 0.607(3) 0.2677(16) 0.8766(16) 0.033 Uiso 0.9789(11) 1 d DR . P A 2
N12 N 0.86045(17) 0.21590(9) 0.92269(9) 0.0210(4) Uani 1 1 d . . . . .
N41 N 0.43724(16) 0.16523(9) 0.81783(10) 0.0217(4) Uani 1 1 d . . . . .
C33 C 0.5831(2) 0.21580(12) 0.63258(12) 0.0239(5) Uani 1 1 d . . . . .
C19 C 0.7591(2) 0.16809(12) 1.00619(12) 0.0259(5) Uani 1 1 d . . . . .
C13 C 0.79965(19) 0.24672(11) 0.87937(10) 0.0191(4) Uani 1 1 d . . . . .
N38 N 0.48522(17) 0.20328(10) 0.73059(10) 0.0219(4) Uani 1 1 d . . . . .
C14 C 0.8318(2) 0.16127(11) 0.95716(11) 0.0218(5) Uani 1 1 d . . . . .
C20 C 0.7077(2) 0.22953(12) 1.02152(12) 0.0279(5) Uani 1 1 d . . . . .
H20 H 0.700132 0.252815 0.982575 0.033 Uiso 1 1 calc R . . . .
N9 N 0.85722(17) 0.29916(10) 0.86960(9) 0.0216(4) Uani 1 1 d . . . . .
C32 C 0.5305(2) 0.24259(12) 0.68339(12) 0.0230(5) Uani 1 1 d . . . . .
C49 C 0.5106(2) 0.04599(12) 0.86296(12) 0.0274(5) Uani 1 1 d . . . . .
H49 H 0.517124 0.063880 0.821275 0.033 Uiso 1 1 calc R . . . .
C52 C 0.3489(2) 0.25896(13) 0.89843(14) 0.0331(6) Uani 1 1 d . . . . .
H52 H 0.392539 0.266822 0.861574 0.040 Uiso 1 1 calc R . . . .
C55 C 0.4429(2) 0.33386(13) 0.73861(13) 0.0326(6) Uani 1 1 d . . . . .
H55 H 0.422887 0.300637 0.767056 0.039 Uiso 1 1 calc R . . . .
C10 C 0.9516(2) 0.30085(12) 0.90560(12) 0.0253(5) Uani 1 1 d . . . . .
H10 H 1.003285 0.331963 0.906508 0.030 Uiso 1 1 calc R . . . .
C60 C 0.5188(3) 0.11781(14) 0.58207(14) 0.0378(6) Uani 1 1 d . . . . .
H60A H 0.527438 0.134714 0.541124 0.057 Uiso 1 1 calc GR . . . .
H60B H 0.447112 0.126486 0.596251 0.057 Uiso 1 1 calc GR . . . .
H60C H 0.529574 0.074092 0.580714 0.057 Uiso 1 1 calc GR . . . .
C51 C 0.6245(2) 0.03572(12) 0.88970(12) 0.0291(5) Uani 1 1 d . . . . .
H51A H 0.662709 0.007588 0.863544 0.044 Uiso 1 1 calc GR . . . .
H51B H 0.619893 0.018859 0.930929 0.044 Uiso 1 1 calc GR . . . .
H51C H 0.662406 0.074240 0.891464 0.044 Uiso 1 1 calc GR . . . .
C26 C 0.7543(2) 0.39961(13) 0.93440(13) 0.0327(6) Uani 1 1 d . . . . .
H26 H 0.771518 0.358077 0.949345 0.039 Uiso 1 1 calc R . . . .
C48 C 0.4502(2) 0.09140(12) 0.90315(12) 0.0247(5) Uani 1 1 d . . . . .
C44 C 0.3736(2) 0.19394(12) 0.92074(13) 0.0265(5) Uani 1 1 d . . . . .
C29 C 0.9046(2) 0.30227(12) 0.73789(12) 0.0264(5) Uani 1 1 d . . . . .
H29 H 0.896411 0.264875 0.762882 0.032 Uiso 1 1 calc R . . . .
C34 C 0.6162(2) 0.25512(13) 0.58549(12) 0.0274(5) Uani 1 1 d . . . . .
H34 H 0.651298 0.238752 0.551273 0.033 Uiso 1 1 calc R . . . .
C18 C 0.7396(2) 0.11664(13) 1.04325(13) 0.0306(6) Uani 1 1 d . . . . .
H18 H 0.690350 0.119525 1.075407 0.037 Uiso 1 1 calc R . . . .
C25 C 1.0835(2) 0.10449(13) 0.91695(14) 0.0342(6) Uani 1 1 d . . . . .
H25A H 1.132282 0.098142 0.883200 0.051 Uiso 1 1 calc GR . . . .
H25B H 1.097325 0.074344 0.948810 0.051 Uiso 1 1 calc GR . . . .
H25C H 1.094298 0.144944 0.933921 0.051 Uiso 1 1 calc GR . . . .
C43 C 0.4239(2) 0.15055(12) 0.88302(11) 0.0228(5) Uani 1 1 d . . . . .
C47 C 0.4196(2) 0.07503(13) 0.96366(13) 0.0299(6) Uani 1 1 d . . . . .
H47 H 0.435103 0.035741 0.978488 0.036 Uiso 1 1 calc R . . . .
C58 C 0.6024(2) 0.14683(12) 0.62706(12) 0.0267(5) Uani 1 1 d . . . . .
H58 H 0.593378 0.128342 0.668301 0.032 Uiso 1 1 calc R . . . .
C31 C 1.0260(2) 0.31855(14) 0.73707(16) 0.0371(6) Uani 1 1 d . . . . .
H31A H 1.065174 0.285816 0.717644 0.056 Uiso 1 1 calc GR . . . .
H31B H 1.052455 0.324048 0.779033 0.056 Uiso 1 1 calc GR . . . .
H31C H 1.035873 0.355919 0.714018 0.056 Uiso 1 1 calc GR . . . .
C30 C 0.8618(3) 0.28869(15) 0.67233(14) 0.0386(7) Uani 1 1 d . . . . .
H30A H 0.873947 0.323692 0.646077 0.058 Uiso 1 1 calc GR . . . .
H30B H 0.785643 0.280202 0.673700 0.058 Uiso 1 1 calc GR . . . .
H30C H 0.898937 0.253608 0.655891 0.058 Uiso 1 1 calc GR . . . .
C45 C 0.3456(2) 0.17515(14) 0.98073(13) 0.0303(6) Uani 1 1 d . . . . .
H45 H 0.311961 0.202874 1.007122 0.036 Uiso 1 1 calc R . . . .
O1 O 1.1135(3) 0.41918(13) 0.91137(16) 0.0701(8) Uani 1 1 d . . . . .
C23 C 0.9661(2) 0.09816(12) 0.89278(13) 0.0275(5) Uani 1 1 d . . . . .
H23 H 0.952411 0.130751 0.862075 0.033 Uiso 1 1 calc R . . . .
C11 C 0.9533(2) 0.24863(11) 0.93880(12) 0.0234(5) Uani 1 1 d . . . . .
H11 H 1.006727 0.236557 0.967326 0.028 Uiso 1 1 calc R . . . .
C15 C 0.8858(2) 0.10573(12) 0.94525(12) 0.0255(5) Uani 1 1 d . . . . .
O2 O 0.1488(2) 0.06312(12) 0.73859(16) 0.0632(8) Uani 1 1 d . . . . .
C42 C 0.51851(19) 0.19776(11) 0.79146(11) 0.0197(4) Uani 1 1 d . . . . .
C40 C 0.3571(2) 0.14968(12) 0.77455(13) 0.0274(5) Uani 1 1 d . . . . .
H40 H 0.294908 0.126907 0.781916 0.033 Uiso 1 1 calc R . . . .
C39 C 0.3869(2) 0.17382(12) 0.72018(12) 0.0268(5) Uani 1 1 d . . . . .
H39 H 0.348823 0.171333 0.682470 0.032 Uiso 1 1 calc R . . . .
C36 C 0.5448(2) 0.34293(12) 0.63842(13) 0.0320(6) Uani 1 1 d . . . . .
H36 H 0.532934 0.385158 0.640010 0.038 Uiso 1 1 calc R . . . .
C50 C 0.4495(3) -0.01521(15) 0.85653(15) 0.0398(7) Uani 1 1 d . . . . .
H50A H 0.377555 -0.007614 0.840679 0.060 Uiso 1 1 calc GR . . . .
H50B H 0.445698 -0.034672 0.896595 0.060 Uiso 1 1 calc GR . . . .
H50C H 0.486999 -0.041631 0.828295 0.060 Uiso 1 1 calc GR . . . .
C46 C 0.3670(2) 0.11615(14) 1.00140(12) 0.0313(6) Uani 1 1 d . . . . .
H46 H 0.345889 0.104151 1.040962 0.038 Uiso 1 1 calc R . . . .
C5 C 0.8142(2) 0.40699(13) 0.73682(13) 0.0310(6) Uani 1 1 d . . . . .
H5 H 0.825250 0.409136 0.694114 0.037 Uiso 1 1 calc R . . . .
C24 C 0.9522(3) 0.03611(13) 0.86003(14) 0.0373(6) Uani 1 1 d . . . . .
H24A H 0.878063 0.031089 0.846914 0.056 Uiso 1 1 calc GR . . . .
H24B H 0.972098 0.003615 0.888308 0.056 Uiso 1 1 calc GR . . . .
H24C H 0.997894 0.034658 0.824318 0.056 Uiso 1 1 calc GR . . . .
C59 C 0.7164(2) 0.13196(14) 0.60497(14) 0.0360(6) Uani 1 1 d . . . . .
H59A H 0.722674 0.143388 0.561964 0.054 Uiso 1 1 calc GR . . . .
H59B H 0.729748 0.088649 0.609439 0.054 Uiso 1 1 calc GR . . . .
H59C H 0.768533 0.154489 0.629630 0.054 Uiso 1 1 calc GR . . . .
C35 C 0.5984(2) 0.31798(13) 0.58810(12) 0.0298(6) Uani 1 1 d . . . . .
H35 H 0.622375 0.343349 0.556275 0.036 Uiso 1 1 calc R . . . .
C3 C 0.8219(2) 0.35175(11) 0.83328(12) 0.0231(5) Uani 1 1 d . . . . .
C37 C 0.5083(2) 0.30578(13) 0.68658(12) 0.0286(5) Uani 1 1 d . . . . .
C C 0.7690(2) 0.45662(13) 0.76721(14) 0.0330(6) Uani 1 1 d . . . . .
H H 0.751478 0.492097 0.744995 0.040 Uiso 1 1 calc R . . . .
C8 C 0.7750(2) 0.40097(12) 0.86489(13) 0.0268(5) Uani 1 1 d . . . . .
C16 C 0.8645(2) 0.05628(12) 0.98470(13) 0.0309(6) Uani 1 1 d . . . . .
H16 H 0.899616 0.019021 0.978367 0.037 Uiso 1 1 calc R . . . .
C4 C 0.8435(2) 0.35347(12) 0.76953(12) 0.0249(5) Uani 1 1 d . . . . .
C22 C 0.7818(3) 0.26658(16) 1.06581(17) 0.0459(8) Uani 1 1 d . . . . .
H22A H 0.852458 0.269964 1.048234 0.069 Uiso 1 1 calc GR . . . .
H22B H 0.787172 0.245999 1.105326 0.069 Uiso 1 1 calc GR . . . .
H22C H 0.752024 0.306950 1.071544 0.069 Uiso 1 1 calc GR . . . .
C62 C 1.1444(3) 0.45647(15) 0.87412(19) 0.0506(9) Uani 1 1 d . . . . .
C28 C 0.8292(3) 0.44420(15) 0.96905(15) 0.0441(7) Uani 1 1 d . . . . .
H28A H 0.903008 0.435244 0.959145 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.819541 0.439856 1.013132 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.812145 0.485590 0.956719 0.066 Uiso 1 1 calc GR . . . .
C17 C 0.7922(3) 0.06137(13) 1.03302(13) 0.0341(6) Uani 1 1 d . . . . .
H17 H 0.778936 0.027732 1.058566 0.041 Uiso 1 1 calc R . . . .
C63 C 1.2575(4) 0.4814(2) 0.8799(3) 0.0780(15) Uani 1 1 d . . . . .
H63A H 1.300415 0.465260 0.846788 0.117 Uiso 1 1 calc GR . . . .
H63B H 1.288738 0.469307 0.919304 0.117 Uiso 1 1 calc GR . . . .
H63C H 1.255578 0.525441 0.877242 0.117 Uiso 1 1 calc GR . . . .
C21 C 0.5957(3) 0.22372(17) 1.04923(18) 0.0484(8) Uani 1 1 d . . . . .
H21A H 0.564935 0.263930 1.054263 0.073 Uiso 1 1 calc GR . . . .
H21B H 0.601417 0.203796 1.089090 0.073 Uiso 1 1 calc GR . . . .
H21C H 0.550139 0.199762 1.021851 0.073 Uiso 1 1 calc GR . . . .
C57 C 0.5093(3) 0.38012(17) 0.77543(17) 0.0490(8) Uani 1 1 d . . . . .
H57A H 0.525606 0.414683 0.749359 0.074 Uiso 1 1 calc GR . . . .
H57B H 0.575558 0.361254 0.789653 0.074 Uiso 1 1 calc GR . . . .
H57C H 0.469001 0.393814 0.810661 0.074 Uiso 1 1 calc GR . . . .
C54 C 0.3783(4) 0.30726(15) 0.94705(18) 0.0549(9) Uani 1 1 d . . . . .
H54A H 0.453139 0.302890 0.959069 0.082 Uiso 1 1 calc GR . . . .
H54B H 0.333929 0.301874 0.982922 0.082 Uiso 1 1 calc GR . . . .
H54C H 0.366407 0.347536 0.929878 0.082 Uiso 1 1 calc GR . . . .
C7 C 0.7496(2) 0.45378(12) 0.83056(14) 0.0322(6) Uani 1 1 d . . . . .
H7 H 0.719265 0.487477 0.850468 0.039 Uiso 1 1 calc R . . . .
C27 C 0.6355(3) 0.4120(2) 0.94861(16) 0.0556(9) Uani 1 1 d . . . . .
H27A H 0.616388 0.452692 0.934912 0.083 Uiso 1 1 calc GR . . . .
H27B H 0.624789 0.408685 0.992684 0.083 Uiso 1 1 calc GR . . . .
H1 H 0.590748 0.382438 0.927162 0.083 Uiso 1 1 calc GR . . . .
C66 C 0.0746(3) 0.09058(17) 0.71203(19) 0.0479(8) Uani 1 1 d . . . . .
C56 C 0.3374(3) 0.3640(2) 0.71389(18) 0.0565(10) Uani 1 1 d . . . . .
H56A H 0.354755 0.396487 0.685472 0.085 Uiso 1 1 calc GR . . . .
H56B H 0.297862 0.380531 0.748167 0.085 Uiso 1 1 calc GR . . . .
H56C H 0.293928 0.333650 0.692649 0.085 Uiso 1 1 calc GR . . . .
C65 C -0.0112(3) 0.05795(17) 0.6741(2) 0.0563(10) Uani 1 1 d . . . . .
H65A H -0.008107 0.071306 0.631495 0.085 Uiso 1 1 calc GR . . . .
H65B H -0.081191 0.067326 0.690343 0.085 Uiso 1 1 calc GR . . . .
H65C H 0.000890 0.014355 0.676122 0.085 Uiso 1 1 calc GR . . . .
C67 C 0.0629(3) 0.15709(18) 0.7179(3) 0.0658(12) Uani 1 1 d . . . . .
H67A H 0.067716 0.175783 0.677546 0.099 Uiso 1 1 calc GR . . . .
H67B H 0.119484 0.172834 0.744723 0.099 Uiso 1 1 calc GR . . . .
H67C H -0.006184 0.166421 0.735426 0.099 Uiso 1 1 calc GR . . . .
C64 C 1.0752(5) 0.4789(2) 0.8223(2) 0.0767(14) Uani 1 1 d . . . . .
H64A H 1.104072 0.465236 0.783449 0.115 Uiso 1 1 calc GR . . . .
H64B H 1.073170 0.523044 0.823041 0.115 Uiso 1 1 calc GR . . . .
H64C H 1.003196 0.463020 0.826701 0.115 Uiso 1 1 calc GR . . . .
C53 C 0.2314(3) 0.26489(18) 0.8792(3) 0.0750(15) Uani 1 1 d . . . . .
H53A H 0.215981 0.306907 0.868506 0.112 Uiso 1 1 calc GR . . . .
H53B H 0.186696 0.252507 0.913119 0.112 Uiso 1 1 calc GR . . . .
H53C H 0.216816 0.239041 0.843777 0.112 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 Br1 2.548(9) . ?
Pd1 Br2 2.5495(3) . ?
Pd1 C13 2.030(2) . ?
Pd1 C42 2.036(2) . ?
N12 C13 1.361(3) . ?
N12 C14 1.446(3) . ?
N12 C11 1.388(3) . ?
N41 C43 1.447(3) . ?
N41 C42 1.359(3) . ?
N41 C40 1.387(3) . ?
C33 C32 1.405(4) . ?
C33 C34 1.390(4) . ?
C33 C58 1.523(4) . ?
C19 C14 1.403(4) . ?
C19 C20 1.518(4) . ?
C19 C18 1.396(4) . ?
C13 N9 1.362(3) . ?
N38 C32 1.445(3) . ?
N38 C42 1.367(3) . ?
N38 C39 1.388(3) . ?
C14 C15 1.405(4) . ?
C20 C22 1.536(4) . ?
C20 C21 1.520(4) . ?
N9 C10 1.387(3) . ?
N9 C3 1.446(3) . ?
C32 C37 1.403(4) . ?
C49 C51 1.526(4) . ?
C49 C48 1.515(4) . ?
C49 C50 1.534(4) . ?
C52 C44 1.521(4) . ?
C52 C54 1.519(5) . ?
C52 C53 1.506(5) . ?
C55 C37 1.518(4) . ?
C55 C57 1.512(4) . ?
C55 C56 1.544(5) . ?
C10 C11 1.340(4) . ?
C60 C58 1.536(4) . ?
C26 C8 1.518(4) . ?
C26 C28 1.524(4) . ?
C26 C27 1.528(5) . ?
C48 C43 1.393(4) . ?
C48 C47 1.405(4) . ?
C44 C43 1.396(4) . ?
C44 C45 1.400(4) . ?
C29 C31 1.540(4) . ?
C29 C30 1.523(4) . ?
C29 C4 1.512(4) . ?
C34 C35 1.385(4) . ?
C18 C17 1.385(4) . ?
C25 C23 1.538(4) . ?
C47 C46 1.376(4) . ?
C58 C59 1.529(4) . ?
C45 C46 1.381(4) . ?
O1 C62 1.205(5) . ?
C23 C15 1.522(4) . ?
C23 C24 1.529(4) . ?
C15 C16 1.396(4) . ?
O2 C66 1.226(5) . ?
C40 C39 1.337(4) . ?
C36 C35 1.387(4) . ?
C36 C37 1.393(4) . ?
C5 C 1.383(4) . ?
C5 C4 1.403(4) . ?
C3 C8 1.398(4) . ?
C3 C4 1.399(4) . ?
C C7 1.386(4) . ?
C8 C7 1.397(4) . ?
C16 C17 1.385(4) . ?
C62 C63 1.501(6) . ?
C62 C64 1.473(7) . ?
C66 C65 1.503(5) . ?
C66 C67 1.458(5) . ?

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
C13 Pd1 Br1 88.9(2) . . ?
C13 Pd1 Br2 91.76(6) . . ?
C13 Pd1 C42 176.58(9) . . ?
C42 Pd1 Br1 87.8(2) . . ?
C42 Pd1 Br2 91.60(7) . . ?
C13 N12 C14 128.0(2) . . ?
C13 N12 C11 111.2(2) . . ?
C11 N12 C14 120.2(2) . . ?
C42 N41 C43 127.9(2) . . ?
C42 N41 C40 111.8(2) . . ?
C40 N41 C43 120.1(2) . . ?
C32 C33 C58 122.9(2) . . ?
C34 C33 C32 117.1(2) . . ?
C34 C33 C58 120.0(2) . . ?
C14 C19 C20 122.1(2) . . ?
C18 C19 C14 117.5(2) . . ?
C18 C19 C20 120.3(2) . . ?
N12 C13 Pd1 129.88(17) . . ?
N12 C13 N9 103.5(2) . . ?
N9 C13 Pd1 126.46(17) . . ?
C42 N38 C32 127.4(2) . . ?
C42 N38 C39 111.1(2) . . ?
C39 N38 C32 120.6(2) . . ?
C19 C14 N12 117.6(2) . . ?
C19 C14 C15 122.7(2) . . ?
C15 C14 N12 119.4(2) . . ?
C19 C20 C22 110.4(2) . . ?
C19 C20 C21 113.5(2) . . ?
C21 C20 C22 109.7(3) . . ?
C13 N9 C10 111.9(2) . . ?
C13 N9 C3 126.3(2) . . ?
C10 N9 C3 121.4(2) . . ?
C33 C32 N38 119.3(2) . . ?
C37 C32 C33 122.5(2) . . ?
C37 C32 N38 117.8(2) . . ?
C51 C49 C50 110.8(2) . . ?
C48 C49 C51 109.9(2) . . ?
C48 C49 C50 111.7(2) . . ?
C54 C52 C44 112.4(3) . . ?
C53 C52 C44 110.7(3) . . ?
C53 C52 C54 110.2(3) . . ?
C37 C55 C56 112.0(2) . . ?
C57 C55 C37 111.2(3) . . ?
C57 C55 C56 110.1(3) . . ?
C11 C10 N9 106.2(2) . . ?
C8 C26 C28 110.8(3) . . ?
C8 C26 C27 111.8(3) . . ?
C28 C26 C27 111.5(3) . . ?
C43 C48 C49 122.6(2) . . ?
C43 C48 C47 117.1(2) . . ?
C47 C48 C49 120.3(2) . . ?
C43 C44 C52 122.3(2) . . ?
C43 C44 C45 117.1(2) . . ?
C45 C44 C52 120.6(2) . . ?
C30 C29 C31 110.8(2) . . ?
C4 C29 C31 109.2(2) . . ?
C4 C29 C30 112.9(2) . . ?
C35 C34 C33 121.9(2) . . ?
C17 C18 C19 121.2(3) . . ?
C48 C43 N41 118.3(2) . . ?
C48 C43 C44 123.2(2) . . ?
C44 C43 N41 118.1(2) . . ?
C46 C47 C48 121.1(2) . . ?
C33 C58 C60 110.4(2) . . ?
C33 C58 C59 112.2(2) . . ?
C59 C58 C60 109.3(2) . . ?
C46 C45 C44 121.1(3) . . ?
C15 C23 C25 111.3(2) . . ?
C15 C23 C24 111.5(2) . . ?
C24 C23 C25 109.3(2) . . ?
C10 C11 N12 107.3(2) . . ?
C14 C15 C23 123.0(2) . . ?
C16 C15 C14 117.1(2) . . ?
C16 C15 C23 119.9(2) . . ?
N41 C42 Pd1 125.81(17) . . ?
N41 C42 N38 103.4(2) . . ?
N38 C42 Pd1 130.34(17) . . ?
C39 C40 N41 106.5(2) . . ?
C40 C39 N38 107.1(2) . . ?
C35 C36 C37 121.1(3) . . ?
C47 C46 C45 120.3(2) . . ?
C C5 C4 120.9(3) . . ?
C34 C35 C36 119.7(2) . . ?
C8 C3 N9 117.8(2) . . ?
C8 C3 C4 122.8(2) . . ?
C4 C3 N9 119.1(2) . . ?
C32 C37 C55 122.5(2) . . ?
C36 C37 C32 117.7(3) . . ?
C36 C37 C55 119.7(2) . . ?
C5 C C7 120.4(2) . . ?
C3 C8 C26 122.7(2) . . ?
C7 C8 C26 119.6(3) . . ?
C7 C8 C3 117.7(3) . . ?
C17 C16 C15 121.6(3) . . ?
C5 C4 C29 120.8(2) . . ?
C3 C4 C29 121.7(2) . . ?
C3 C4 C5 117.3(2) . . ?
O1 C62 C63 119.6(4) . . ?
O1 C62 C64 122.4(4) . . ?
C64 C62 C63 118.0(4) . . ?
C18 C17 C16 119.9(3) . . ?
C C7 C8 120.8(3) . . ?
O2 C66 C65 122.4(3) . . ?
O2 C66 C67 121.1(4) . . ?
C67 C66 C65 116.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
 - Absorption correction using spherical harmonics
 - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.125
_oxdiff_exptl_absorpt_empirical_full_min 0.912
