# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_jf2333
_database_code_depnum_ccdc_archive 'CCDC 1905408'
loop_
_audit_author_name
_audit_author_address
'Michaele Hardie'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_jf2333              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: solvates crystals which crystals did not diffract well
;
_vrf_PLAT029_jf2333              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.853 Why?  
RESPONSE: crystals did not diffract well
;
_vrf_PLAT306_jf2333              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O7 Check 
RESPONSE: disordered water
;
_vrf_PLAT342_jf2333              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0204 Ang.  
RESPONSE: due to poor diffraction by crystals
;
_vrf_PLAT430_jf2333              
;
PROBLEM: Short Inter D...A Contact  O7       ..O10      .       2.69 Ang.  
RESPONSE: between water (some disorder).
;
# end Validation Reply Form
_audit_creation_date             2018-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
tris-(3-chloropyridyl)(methyl(cyclotriguaiacylenyl)methylbenzimidazol-2-ylidene)palladium(II) iodide pentane dichloromethane clathrate
;
_chemical_formula_moiety         
'C66 H60 Cl3 I6 N9 O6 Pd3, C5 H12, C5 H10, 0.5(C H2 Cl2), 2.5(O)'
_chemical_formula_sum            'C76.50 H90 Cl4 I6 N9 O8.50 Pd3'
_chemical_formula_weight         2493.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
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      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                   15.6946(6)
_cell_length_b                   15.8484(8)
_cell_length_c                   21.6110(10)
_cell_angle_alpha                104.839(4)
_cell_angle_beta                 111.072(4)
_cell_angle_gamma                98.298(3)
_cell_volume                     4679.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7270
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.3880
_cell_measurement_theta_min      3.7440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    21.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.853
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16060
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        54.242
_diffrn_reflns_theta_max         54.242
_diffrn_reflns_theta_min         3.115
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.853
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -48.00   1.00   18.50    --  -38.50 -57.00 -90.00   27
  2  ω   -107.00 -81.00   1.00   18.50    --  -38.50 -57.00 -90.00   26
  3  ω    -23.00  30.00   1.00   18.50    --  -38.50  64.00 -47.43   53
  4  ω    -64.00 -33.00   1.00   18.50    --  -38.50  64.00 -85.37   31
  5  ω    -65.00 -25.00   1.00   18.50    --  -38.50  64.00 -47.43   40
  6  ω    -24.00  64.00   1.00   18.50    --   42.71 -57.00  90.00   88
  7  ω     25.00  70.00   1.00   18.50    --   42.71 -65.00   5.24   45
  8  ω     41.00 125.00   1.00   74.00    --  104.98 -30.00-150.00   84
  9  ω     72.00 115.00   1.00   74.00    --  104.98 -65.00 148.97   43
 10  ω     65.00 109.00   1.00   74.00    --  104.98 -65.00 108.39   44
 11  ω     70.00 120.00   1.00   74.00    --  104.98 -65.00 -14.74   50
 12  ω    149.00 175.00   1.00   74.00    --  104.98  45.00-150.00   26
 13  ω     84.00 178.00   1.00   74.00    --  104.98  30.00  30.00   94
 14  ω     36.00  96.00   1.00   74.00    --  104.98 -65.00  72.04   60
 15  ω     66.00  95.00   1.00   74.00    --  104.98 -65.00  36.62   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0300912000
_diffrn_orient_matrix_UB_12      -0.0646850000
_diffrn_orient_matrix_UB_13      0.0351978000
_diffrn_orient_matrix_UB_21      0.0965740000
_diffrn_orient_matrix_UB_22      0.0403394000
_diffrn_orient_matrix_UB_23      0.0636998000
_diffrn_orient_matrix_UB_31      -0.0404721000
_diffrn_orient_matrix_UB_32      0.0710030000
_diffrn_orient_matrix_UB_33      0.0355125000
_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                7663
_reflns_number_total             9748
_reflns_odcompleteness_completeness 79.94
_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 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (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    ?
_refine_diff_density_max         2.016
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         9748
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0802P)²+26.2373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1505
_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. Shared sites
{C74, C74A}
3. Restrained distances
 C73-C72 = C76-C75
 1.51 with sigma of 0.01
 C75-C74 = C74-C73
 1.52 with sigma of 0.01
 C77-C78
 1.51 with sigma of 0.01
 C77-C74
 1.52 with sigma of 0.01
 C81-C80 = C81-C82
 1.52 with sigma of 0.01
 C82-C83 = C80-C79
 1.51 with sigma of 0.01
 Cl4-C67
 1.74 with sigma of 0.01
 Cl3-C64
 1.74 with sigma of 0.01
 Cl7-C85
 1.74 with sigma of 0.01
4. Restrained planarity
 Cl4, C67, C68, C69, C70, N10, C66
 with sigma of 0.05
5. Uiso/Uaniso restraints and constraints
Uiso(C66) = Uiso(C68) = Uiso(C69) = Uiso(C70) = Uiso(N10) = Uiso(C67)
Uiso(C74) = Uiso(C74A)
6. Others
 Fixed Sof: Cl3(0.75) N9(0.75) C65(0.75) H65(0.75) C64(0.75) C63(0.75)
 H63(0.75) C61(0.75) H61(0.75) C62(0.75) H62(0.75) C74(0.5) H74A(0.5) H74B(0.5)
 C72(0.4) H72A(0.4) H72B(0.4) H72C(0.4) C73(0.4) H73A(0.4) H73B(0.4) Cl4(0.25)
 C77(0.6) H77A(0.6) H77B(0.6) C78(0.6) H78A(0.6) H78B(0.6) H78C(0.6) C66(0.25)
 H66(0.25) N10(0.25) C70(0.25) H70(0.25) C69(0.25) H69(0.25) C68(0.25)
 H68(0.25) C67(0.25) Cl6(0.5) Cl7(0.5) C85(0.5) H85A(0.5) H85B(0.5) O8(0.5)
 O9(0.5) O10(0.5) C74A(0.5) H74C(0.5) H74D(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C42(H42A,H42B), C34(H34A,H34B), C71(H71A,H71B), C17(H17A,H17B),
 C25(H25A,H25B), C82(H82A,H82B), C81(H81A,H81B), C80(H80A,H80B), C74(H74A,H74B),
  C73(H73A,H73B), C77(H77A,H77B), C85(H85A,H85B), C74A(H74C,H74D)
7.b Me refined with riding coordinates:
 C72(H72A,H72B,H72C), C78(H78A,H78B,H78C)
7.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C40(H40), C11(H11), C19(H19), C22(H22), C14(H14), C29(H29),
 C48(H48), C30(H30), C60(H60), C32(H32), C7(H7), C31(H31), C46(H46), C45(H45),
 C59(H59), C4(H4), C47(H47), C5(H5), C56(H56), C6(H6), C55(H55), C51(H51),
 C53(H53), C58(H58), C54(H54), C65(H65), C63(H63), C61(H61), C62(H62), C66(H66),
  C70(H70), C69(H69), C68(H68)
7.d Fitted hexagon refined as free rotating group:
 C66(N10,C70,C69,C68,C67)
7.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C41(H41A,H41B,H41C), C50(H50A,H50B,H50C), C2(H2A,H2B,
 H2C), C24(H24A,H24B,H24C), C16(H16A,H16B,H16C), C83(H83A,H83B,H83C), C79(H79A,
 H79B,H79C), C76(H76A,H76B,H76C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I3 I 0.21513(5) 0.06311(5) 0.36684(4) 0.0347(2) Uani 1 1 d . . . . .
I4 I 0.11961(6) -0.28535(5) 0.28077(5) 0.0427(2) Uani 1 1 d . . . . .
Pd2 Pd 0.18045(5) -0.11108(6) 0.32990(4) 0.0283(2) Uani 1 1 d . . . . .
I1 I 0.25493(5) 0.19635(6) 0.86529(4) 0.0472(3) Uani 1 1 d . . . . .
I6 I 0.72588(6) 0.59587(6) 0.77895(5) 0.0495(3) Uani 1 1 d . . . . .
Pd3 Pd 0.84917(6) 0.59914(6) 0.72500(5) 0.0382(3) Uani 1 1 d . . . . .
Pd1 Pd 0.35632(6) 0.14211(7) 0.96390(5) 0.0447(3) Uani 1 1 d . . . . .
I2 I 0.46430(7) 0.11244(8) 1.07446(5) 0.0638(3) Uani 1 1 d . . . . .
I5 I 0.96825(6) 0.60474(7) 0.66732(6) 0.0656(3) Uani 1 1 d . . . . .
Cl1 Cl -0.0020(3) -0.1043(4) 0.7790(3) 0.109(2) Uani 1 1 d . . . . .
Cl2 Cl 0.3119(6) -0.0559(6) 0.1235(4) 0.148(3) Uani 1 1 d . . . . .
O5 O 0.2709(5) -0.1094(5) 0.5566(4) 0.0291(19) Uani 1 1 d . . . . .
O3 O 0.6984(5) 0.3127(5) 0.5691(4) 0.031(2) Uani 1 1 d . . . . .
O1 O 0.6319(5) 0.2579(5) 0.9438(4) 0.0294(19) Uani 1 1 d . . . . .
O4 O 0.5710(5) 0.1721(5) 0.4755(4) 0.036(2) Uani 1 1 d . . . . .
O2 O 0.7527(5) 0.3491(6) 0.9130(4) 0.043(2) Uani 1 1 d . . . . .
O6 O 0.2917(6) -0.0765(6) 0.6839(4) 0.041(2) Uani 1 1 d . . . . .
N1 N 0.5261(6) 0.2863(7) 0.9982(5) 0.034(3) Uani 1 1 d . . . . .
N7 N 0.7179(6) 0.4688(6) 0.5870(5) 0.031(2) Uani 1 1 d . . . . .
N5 N 0.1428(6) -0.1204(6) 0.4517(5) 0.027(2) Uani 1 1 d . . . . .
N4 N 0.0200(6) -0.1029(6) 0.3744(5) 0.032(3) Uani 1 1 d . . . . .
C35 C 0.4449(7) 0.2441(7) 0.5873(6) 0.026(3) Uani 1 1 d . . . . .
C37 C 0.6031(7) 0.3394(7) 0.6357(6) 0.026(3) Uani 1 1 d . . . . .
H37 H 0.6518 0.3897 0.6716 0.031 Uiso 1 1 calc R . . . .
N8 N 0.6991(7) 0.6022(7) 0.5941(6) 0.040(3) Uani 1 1 d . . . . .
N2 N 0.4323(6) 0.3388(7) 1.0410(5) 0.039(3) Uani 1 1 d . . . . .
C38 C 0.6174(7) 0.2918(7) 0.5808(6) 0.023(3) Uani 1 1 d . . . . .
C39 C 0.5480(7) 0.2167(8) 0.5282(6) 0.027(3) Uani 1 1 d . . . . .
C36 C 0.5159(7) 0.3149(7) 0.6402(6) 0.026(3) Uani 1 1 d . . . . .
C21 C 0.2940(7) -0.0187(8) 0.5949(6) 0.028(3) Uani 1 1 d . . . . .
N6 N 0.2729(6) -0.1135(7) 0.2792(5) 0.037(3) Uani 1 1 d . . . . .
C40 C 0.4639(7) 0.1933(8) 0.5318(6) 0.030(3) Uani 1 1 d . . . . .
H40 H 0.4165 0.1418 0.4963 0.036 Uiso 1 1 calc R . . . .
C18 C 0.3379(7) 0.1590(8) 0.6824(6) 0.029(3) Uani 1 1 d . . . . .
C23 C 0.3298(7) 0.1425(8) 0.6137(6) 0.030(3) Uani 1 1 d . . . . .
C33 C -0.0046(7) -0.1098(8) 0.4276(6) 0.031(3) Uani 1 1 d . . . . .
C8 C 0.5678(8) 0.3790(8) 1.0327(6) 0.033(3) Uani 1 1 d . . . . .
C49 C 0.6512(8) 0.4606(8) 0.5203(7) 0.036(3) Uani 1 1 d . . . . .
C10 C 0.5954(7) 0.2832(8) 0.8849(6) 0.027(3) Uani 1 1 d . . . . .
C20 C 0.3042(7) -0.0034(8) 0.6635(6) 0.032(3) Uani 1 1 d . . . . .
C15 C 0.6604(7) 0.3318(8) 0.8680(6) 0.030(3) Uani 1 1 d . . . . .
C44 C 0.6374(8) 0.5442(8) 0.5248(7) 0.036(3) Uani 1 1 d . . . . .
C11 C 0.4976(7) 0.2623(7) 0.8408(6) 0.027(3) Uani 1 1 d . . . . .
H11 H 0.4528 0.2304 0.8524 0.033 Uiso 1 1 calc R . . . .
C19 C 0.3246(7) 0.0870(8) 0.7063(6) 0.030(3) Uani 1 1 d . . . . .
H19 H 0.3295 0.0990 0.7530 0.036 Uiso 1 1 calc R . . . .
C22 C 0.3068(6) 0.0518(7) 0.5693(6) 0.027(3) Uani 1 1 d . . . . .
H22 H 0.3002 0.0393 0.5221 0.032 Uiso 1 1 calc R . . . .
C27 C -0.0419(8) -0.0908(9) 0.3087(7) 0.041(3) Uani 1 1 d . . . . .
H27A H -0.1052 -0.1315 0.2901 0.061 Uiso 1 1 calc GR . . . .
H27B H -0.0151 -0.1048 0.2739 0.061 Uiso 1 1 calc GR . . . .
H27C H -0.0462 -0.0280 0.3187 0.061 Uiso 1 1 calc GR . . . .
C14 C 0.6284(8) 0.3586(8) 0.8111(6) 0.032(3) Uani 1 1 d . . . . .
H14 H 0.6735 0.3926 0.8009 0.039 Uiso 1 1 calc R . . . .
N3 N 0.2650(7) 0.0103(9) 0.9165(7) 0.058(3) Uani 1 1 d . . . . .
C1 C 0.4428(8) 0.2611(9) 1.0038(6) 0.039(3) Uani 1 1 d . . . . .
C43 C 0.7476(8) 0.5552(7) 0.6313(7) 0.032(3) Uani 1 1 d . . . . .
C9 C 0.5702(8) 0.2199(8) 0.9693(7) 0.036(3) Uani 1 1 d . . . . .
H9A H 0.6060 0.1968 1.0064 0.043 Uiso 1 1 calc R . . . .
H9B H 0.5202 0.1682 0.9306 0.043 Uiso 1 1 calc R . . . .
C42 C 0.7626(7) 0.3993(8) 0.6077(7) 0.035(3) Uani 1 1 d . . . . .
H42A H 0.8201 0.4016 0.5985 0.043 Uiso 1 1 calc R . . . .
H42B H 0.7816 0.4110 0.6587 0.043 Uiso 1 1 calc R . . . .
C28 C 0.0738(7) -0.1240(7) 0.4785(6) 0.028(3) Uani 1 1 d . . . . .
C34 C 0.3454(7) 0.2155(8) 0.5826(6) 0.030(3) Uani 1 1 d . . . . .
H34A H 0.3303 0.2694 0.6070 0.036 Uiso 1 1 calc R . . . .
H34B H 0.3003 0.1938 0.5325 0.036 Uiso 1 1 calc R . . . .
C71 C 0.5034(8) 0.3722(7) 0.7048(6) 0.031(3) Uani 1 1 d . . . . .
H71A H 0.5419 0.4351 0.7204 0.037 Uiso 1 1 calc R . . . .
H71B H 0.4363 0.3736 0.6901 0.037 Uiso 1 1 calc R . . . .
C12 C 0.4657(7) 0.2871(7) 0.7813(6) 0.029(3) Uani 1 1 d . . . . .
C29 C 0.0722(8) -0.1353(8) 0.5392(6) 0.031(3) Uani 1 1 d . . . . .
H29 H 0.1250 -0.1449 0.5730 0.037 Uiso 1 1 calc R . . . .
C3 C 0.5072(8) 0.4118(10) 1.0586(6) 0.040(3) Uani 1 1 d . . . . .
C48 C 0.6007(8) 0.3887(9) 0.4575(7) 0.041(3) Uani 1 1 d . . . . .
H48 H 0.6102 0.3299 0.4527 0.049 Uiso 1 1 calc R . . . .
C30 C -0.0104(8) -0.1319(9) 0.5486(7) 0.042(3) Uani 1 1 d . . . . .
H30 H -0.0147 -0.1411 0.5892 0.050 Uiso 1 1 calc R . . . .
C60 C 0.3547(8) -0.1298(9) 0.3103(7) 0.047(4) Uani 1 1 d . . . . .
H60 H 0.3642 -0.1493 0.3498 0.057 Uiso 1 1 calc R . . . .
C41 C 0.5028(8) 0.0946(9) 0.4232(7) 0.048(4) Uani 1 1 d . . . . .
H41A H 0.5218 0.0751 0.3844 0.071 Uiso 1 1 calc GR . . . .
H41B H 0.4415 0.1085 0.4056 0.071 Uiso 1 1 calc GR . . . .
H41C H 0.4975 0.0460 0.4431 0.071 Uiso 1 1 calc GR . . . .
C32 C -0.0860(7) -0.1054(9) 0.4384(7) 0.043(4) Uani 1 1 d . . . . .
H32 H -0.1392 -0.0959 0.4048 0.051 Uiso 1 1 calc R . . . .
C7 C 0.6527(8) 0.4350(9) 1.0416(6) 0.039(3) Uani 1 1 d . . . . .
H7 H 0.6952 0.4124 1.0238 0.046 Uiso 1 1 calc R . . . .
C17 C 0.3614(8) 0.2532(8) 0.7337(6) 0.036(3) Uani 1 1 d . . . . .
H17A H 0.3428 0.2949 0.7073 0.043 Uiso 1 1 calc R . . . .
H17B H 0.3248 0.2524 0.7626 0.043 Uiso 1 1 calc R . . . .
C31 C -0.0872(8) -0.1153(9) 0.5001(7) 0.041(3) Uani 1 1 d . . . . .
H31 H -0.1414 -0.1108 0.5095 0.049 Uiso 1 1 calc R . . . .
C25 C 0.2367(7) -0.1370(8) 0.4824(6) 0.030(3) Uani 1 1 d . . . . .
H25A H 0.2319 -0.2022 0.4636 0.035 Uiso 1 1 calc R . . . .
H25B H 0.2815 -0.1031 0.4692 0.035 Uiso 1 1 calc R . . . .
C13 C 0.5310(8) 0.3386(7) 0.7657(6) 0.029(3) Uani 1 1 d . . . . .
C26 C 0.1088(7) -0.1097(7) 0.3869(6) 0.031(3) Uani 1 1 d . . . . .
C46 C 0.5226(9) 0.4906(10) 0.4073(8) 0.048(4) Uani 1 1 d . . . . .
H46 H 0.4775 0.4994 0.3679 0.058 Uiso 1 1 calc R . . . .
C45 C 0.5749(9) 0.5637(9) 0.4701(7) 0.046(4) Uani 1 1 d . . . . .
H45 H 0.5674 0.6231 0.4746 0.055 Uiso 1 1 calc R . . . .
C59 C 0.4281(9) -0.1203(10) 0.2889(9) 0.055(4) Uani 1 1 d . . . . .
H59 H 0.4867 -0.1304 0.3149 0.066 Uiso 1 1 calc R . . . .
C4 C 0.5249(9) 0.5048(10) 1.0946(7) 0.049(4) Uani 1 1 d . . . . .
H4 H 0.4816 0.5279 1.1111 0.058 Uiso 1 1 calc R . . . .
C47 C 0.5373(9) 0.4064(9) 0.4033(7) 0.046(4) Uani 1 1 d . . . . .
H47 H 0.5012 0.3579 0.3604 0.056 Uiso 1 1 calc R . . . .
C5 C 0.6065(9) 0.5590(10) 1.1045(7) 0.053(4) Uani 1 1 d . . . . .
H5 H 0.6218 0.6217 1.1298 0.064 Uiso 1 1 calc R . . . .
C56 C 0.2589(11) -0.0901(12) 0.2223(8) 0.064(5) Uani 1 1 d . . . . .
H56 H 0.2007 -0.0784 0.1977 0.076 Uiso 1 1 calc R . . . .
C6 C 0.6693(9) 0.5262(10) 1.0786(8) 0.052(4) Uani 1 1 d . . . . .
H6 H 0.7255 0.5675 1.0865 0.062 Uiso 1 1 calc R . . . .
C50 C 0.7118(10) 0.7000(8) 0.6193(7) 0.049(4) Uani 1 1 d . . . . .
H50A H 0.7339 0.7274 0.5900 0.074 Uiso 1 1 calc GR . . . .
H50B H 0.7587 0.7256 0.6682 0.074 Uiso 1 1 calc GR . . . .
H50C H 0.6514 0.7125 0.6163 0.074 Uiso 1 1 calc GR . . . .
C2 C 0.3514(9) 0.3449(11) 1.0585(8) 0.058(4) Uani 1 1 d . . . . .
H2A H 0.3188 0.3856 1.0375 0.087 Uiso 1 1 calc GR . . . .
H2B H 0.3734 0.3687 1.1097 0.087 Uiso 1 1 calc GR . . . .
H2C H 0.3077 0.2847 1.0401 0.087 Uiso 1 1 calc GR . . . .
C57 C 0.3326(14) -0.0826(12) 0.1987(9) 0.068(5) Uani 1 1 d . . . . .
C55 C 0.3011(9) -0.0625(10) 0.9128(7) 0.051(4) Uani 1 1 d . . . . .
H55 H 0.3663 -0.0530 0.9410 0.061 Uiso 1 1 calc R . . . .
C51 C 0.1692(10) -0.0047(13) 0.8770(10) 0.073(5) Uani 1 1 d . . . . .
H51 H 0.1400 0.0438 0.8811 0.087 Uiso 1 1 calc R . . . .
C24 C 0.3073(12) -0.0612(10) 0.7550(8) 0.063(4) Uani 1 1 d . . . . .
H24A H 0.2868 -0.1187 0.7611 0.095 Uiso 1 1 calc GR . . . .
H24B H 0.2711 -0.0197 0.7680 0.095 Uiso 1 1 calc GR . . . .
H24C H 0.3749 -0.0344 0.7852 0.095 Uiso 1 1 calc GR . . . .
C53 C 0.1518(12) -0.1653(12) 0.8280(11) 0.079(5) Uani 1 1 d . . . . .
H53 H 0.1139 -0.2247 0.7990 0.095 Uiso 1 1 calc R . . . .
C58 C 0.4164(12) -0.0978(10) 0.2336(11) 0.062(5) Uani 1 1 d . . . . .
H58 H 0.4656 -0.0920 0.2179 0.075 Uiso 1 1 calc R . . . .
C52 C 0.1139(11) -0.0944(13) 0.8296(10) 0.077(5) Uani 1 1 d . . . . .
C54 C 0.2490(10) -0.1496(12) 0.8704(9) 0.067(5) Uani 1 1 d . . . . .
H54 H 0.2780 -0.1983 0.8697 0.081 Uiso 1 1 calc R . . . .
C16 C 0.8219(9) 0.3836(16) 0.8901(10) 0.097(8) Uani 1 1 d . . . . .
H16A H 0.8127 0.3405 0.8452 0.145 Uiso 1 1 calc GR . . . .
H16B H 0.8856 0.3921 0.9254 0.145 Uiso 1 1 calc GR . . . .
H16C H 0.8145 0.4418 0.8841 0.145 Uiso 1 1 calc GR . . . .
Cl3 Cl 1.1046(5) 0.8694(6) 0.9802(4) 0.125(3) Uani 0.75 1 d D . P A 1
N9 N 0.9621(14) 0.6412(17) 0.8217(13) 0.049(5) Uani 0.75 1 d . . P A 1
C65 C 0.9871(19) 0.723(2) 0.8648(16) 0.063(8) Uani 0.75 1 d . . P A 1
H65 H 0.9483 0.7627 0.8533 0.075 Uiso 0.75 1 calc R . P A 1
C64 C 1.0705(19) 0.7567(10) 0.9286(13) 0.083(10) Uani 0.75 1 d D . P A 1
C63 C 1.1227(17) 0.701(3) 0.9499(15) 0.093(11) Uani 0.75 1 d . . P A 1
H63 H 1.1756 0.7205 0.9941 0.112 Uiso 0.75 1 calc R . P A 1
C61 C 1.0157(17) 0.5852(18) 0.8417(14) 0.080(9) Uani 0.75 1 d . . P A 1
H61 H 0.9971 0.5243 0.8115 0.096 Uiso 0.75 1 calc R . P A 1
C62 C 1.0947(17) 0.612(3) 0.903(2) 0.131(15) Uani 0.75 1 d . . P A 1
H62 H 1.1310 0.5705 0.9140 0.157 Uiso 0.75 1 calc R . P A 1
C82 C 0.0997(14) 0.3737(17) 0.6698(11) 0.115(8) Uiso 1 1 d D . . . .
H82A H 0.0816 0.4314 0.6724 0.138 Uiso 1 1 calc R . . . .
H82B H 0.0413 0.3235 0.6426 0.138 Uiso 1 1 calc R . . . .
C81 C 0.1657(13) 0.3660(15) 0.6329(9) 0.096(6) Uiso 1 1 d D . . . .
H81A H 0.1792 0.3060 0.6259 0.116 Uiso 1 1 calc R . . . .
H81B H 0.2262 0.4132 0.6614 0.116 Uiso 1 1 calc R . . . .
C80 C 0.1161(13) 0.3782(15) 0.5621(9) 0.100(7) Uiso 1 1 d D . . . .
H80A H 0.0574 0.3288 0.5327 0.120 Uiso 1 1 calc R . . . .
H80B H 0.0989 0.4365 0.5691 0.120 Uiso 1 1 calc R . . . .
C83 C 0.1471(17) 0.3702(18) 0.7425(11) 0.128(9) Uiso 1 1 d D . . . .
H83A H 0.1315 0.3077 0.7416 0.193 Uiso 1 1 calc GR . . . .
H83B H 0.1251 0.4082 0.7739 0.193 Uiso 1 1 calc GR . . . .
H83C H 0.2158 0.3925 0.7596 0.193 Uiso 1 1 calc GR . . . .
C79 C 0.1823(16) 0.3765(18) 0.5261(13) 0.131(9) Uiso 1 1 d D . . . .
H79A H 0.1541 0.3906 0.4827 0.197 Uiso 1 1 calc GR . . . .
H79B H 0.1934 0.3163 0.5146 0.197 Uiso 1 1 calc GR . . . .
H79C H 0.2426 0.4216 0.5574 0.197 Uiso 1 1 calc GR . . . .
C76 C 0.1450(14) -0.3686(14) 0.5424(10) 0.097(6) Uiso 1 1 d D . . . .
H76A H 0.1877 -0.3942 0.5239 0.146 Uiso 1 1 calc GR . . . .
H76B H 0.1164 -0.3310 0.5156 0.146 Uiso 1 1 calc GR . . . .
H76C H 0.0952 -0.4177 0.5381 0.146 Uiso 1 1 calc GR . . . .
C75 C 0.1997(16) -0.3121(15) 0.6180(10) 0.119(8) Uiso 1 1 d D . . . .
C74 C 0.2485(17) -0.3660(16) 0.6617(12) 0.122(8) Uiso 0.5 1 d D . P B 2
H74A H 0.2740 -0.4061 0.6337 0.146 Uiso 0.5 1 calc R . P B 2
H74B H 0.1996 -0.4055 0.6680 0.146 Uiso 0.5 1 calc R . P B 2
C72 C 0.311(5) -0.367(5) 0.794(4) 0.17(3) Uiso 0.4 1 d D . P B 1
H72A H 0.3009 -0.3418 0.8359 0.253 Uiso 0.4 1 calc R . P B 1
H72B H 0.2953 -0.4328 0.7795 0.253 Uiso 0.4 1 calc R . P B 1
H72C H 0.3780 -0.3436 0.8035 0.253 Uiso 0.4 1 calc R . P B 1
C73 C 0.250(5) -0.339(5) 0.735(2) 0.16(3) Uiso 0.4 1 d D . P B 1
H73A H 0.2655 -0.2717 0.7523 0.186 Uiso 0.4 1 calc R . P B 1
H73B H 0.1836 -0.3602 0.7285 0.186 Uiso 0.4 1 calc R . P B 1
Cl4 Cl 1.0929(13) 0.4822(13) 0.9251(10) 0.082(5) Uiso 0.25 1 d D . P A 2
C77 C 0.328(3) -0.316(2) 0.7339(15) 0.125(14) Uiso 0.6 1 d D . P B 2
H77A H 0.3794 -0.2783 0.7282 0.150 Uiso 0.6 1 calc R . P B 2
H77B H 0.3044 -0.2743 0.7622 0.150 Uiso 0.6 1 calc R . P B 2
C78 C 0.371(3) -0.375(3) 0.774(2) 0.122(14) Uiso 0.6 1 d D . P B 2
H78A H 0.4212 -0.3375 0.8201 0.183 Uiso 0.6 1 calc R . P B 2
H78B H 0.3213 -0.4116 0.7818 0.183 Uiso 0.6 1 calc R . P B 2
H78C H 0.3964 -0.4156 0.7477 0.183 Uiso 0.6 1 calc R . P B 2
C66 C 0.984(4) 0.562(4) 0.846(3) 0.072(14) Uiso 0.25 1 d . . P A 2
H66 H 0.9516 0.5013 0.8149 0.086 Uiso 0.25 1 calc R . P A 2
N10 N 0.953(5) 0.634(6) 0.828(4) 0.072(14) Uiso 0.25 1 d G . P A 2
C70 C 1.000(7) 0.722(5) 0.873(6) 0.072(14) Uiso 0.25 1 d G . P A 2
H70 H 0.9789 0.7709 0.8606 0.086 Uiso 0.25 1 calc R . P A 2
C69 C 1.077(7) 0.738(2) 0.936(5) 0.072(14) Uiso 0.25 1 d G . P A 2
H69 H 1.1093 0.7982 0.9663 0.086 Uiso 0.25 1 calc R . P A 2
C68 C 1.108(5) 0.666(4) 0.953(3) 0.072(14) Uiso 0.25 1 d G . P A 2
H68 H 1.1609 0.6770 0.9964 0.086 Uiso 0.25 1 calc R . P A 2
C67 C 1.061(4) 0.578(3) 0.909(3) 0.072(14) Uiso 0.25 1 d DG . P A 2
Cl6 Cl 0.7842(9) 0.8763(9) 0.8082(7) 0.114(4) Uiso 0.5 1 d . . P . .
Cl7 Cl 0.8395(13) 0.8866(13) 0.9416(11) 0.172(6) Uiso 0.5 1 d D . P . .
C85 C 0.740(3) 0.854(4) 0.862(2) 0.17(3) Uiso 0.5 1 d D . P . .
H85A H 0.7079 0.7890 0.8467 0.202 Uiso 0.5 1 calc R . P . .
H85B H 0.6938 0.8898 0.8664 0.202 Uiso 0.5 1 calc R . P . .
O7 O 1.0031(7) 0.8616(7) 1.1273(6) 0.066(3) Uiso 1 1 d . . . . .
O8 O 1.1047(14) 0.3955(14) 0.9742(11) 0.064(6) Uiso 0.5 1 d . . P C 1
O9 O 0.6034(15) 0.8408(16) 0.7364(13) 0.075(6) Uiso 0.5 1 d . . P D 1
O10 O 0.9191(18) 0.7052(19) 1.0188(15) 0.098(8) Uiso 0.5 1 d . . P E 1
C74A C 0.2485(17) -0.3660(16) 0.6617(12) 0.122(8) Uiso 0.5 1 d . . P B 1
H74C H 0.3145 -0.3573 0.6661 0.146 Uiso 0.5 1 calc R . P B 1
H74D H 0.2159 -0.4311 0.6370 0.146 Uiso 0.5 1 calc R . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I3 Pd2 2.5845(12) . ?
I4 Pd2 2.5836(12) . ?
Pd2 N6 2.108(11) . ?
Pd2 C26 1.943(13) . ?
I1 Pd1 2.5898(14) . ?
I6 Pd3 2.5943(14) . ?
Pd3 I5 2.5957(15) . ?
Pd3 C43 1.939(12) . ?
Pd3 N9 2.06(2) . ?
Pd3 N10 2.10(6) . ?
Pd1 I2 2.5876(14) . ?
Pd1 N3 2.110(12) . ?
Pd1 C1 1.931(13) . ?
Cl1 C52 1.712(16) . ?
Cl2 C57 1.714(16) . ?
O5 C21 1.381(13) . ?
O5 C25 1.416(14) . ?
O3 C38 1.394(14) . ?
O3 C42 1.416(14) . ?
O1 C10 1.383(14) . ?
O1 C9 1.411(15) . ?
O4 C39 1.373(14) . ?
O4 C41 1.405(14) . ?
O2 C15 1.362(13) . ?
O2 C16 1.441(19) . ?
O6 C20 1.354(16) . ?
O6 C24 1.414(17) . ?
N1 C8 1.398(16) . ?
N1 C1 1.368(16) . ?
N1 C9 1.470(16) . ?
N7 C49 1.404(16) . ?
N7 C43 1.354(15) . ?
N7 C42 1.468(15) . ?
N5 C28 1.401(15) . ?
N5 C25 1.476(13) . ?
N5 C26 1.372(16) . ?
N4 C33 1.360(17) . ?
N4 C27 1.483(16) . ?
N4 C26 1.346(14) . ?
C35 C36 1.369(15) . ?
C35 C40 1.416(17) . ?
C35 C34 1.521(16) . ?
C37 H37 0.9500 . ?
C37 C38 1.345(16) . ?
C37 C36 1.412(17) . ?
N8 C44 1.422(16) . ?
N8 C43 1.345(16) . ?
N8 C50 1.462(15) . ?
N2 C1 1.355(16) . ?
N2 C3 1.388(17) . ?
N2 C2 1.458(17) . ?
C38 C39 1.391(15) . ?
C39 C40 1.354(17) . ?
C36 C71 1.553(17) . ?
C21 C20 1.385(18) . ?
C21 C22 1.388(17) . ?
N6 C60 1.317(15) . ?
N6 C56 1.327(19) . ?
C40 H40 0.9500 . ?
C18 C23 1.394(17) . ?
C18 C19 1.386(18) . ?
C18 C17 1.514(16) . ?
C23 C22 1.419(16) . ?
C23 C34 1.511(17) . ?
C33 C28 1.419(17) . ?
C33 C32 1.388(17) . ?
C8 C3 1.366(17) . ?
C8 C7 1.410(19) . ?
C49 C44 1.359(17) . ?
C49 C48 1.394(17) . ?
C10 C15 1.397(18) . ?
C10 C11 1.419(15) . ?
C20 C19 1.409(16) . ?
C15 C14 1.353(18) . ?
C44 C45 1.376(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(18) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.422(16) . ?
N3 C55 1.354(19) . ?
N3 C51 1.383(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C28 C29 1.376(18) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C13 1.490(18) . ?
C12 C17 1.508(15) . ?
C12 C13 1.406(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(17) . ?
C3 C4 1.412(19) . ?
C48 H48 0.9500 . ?
C48 C47 1.361(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(18) . ?
C60 H60 0.9500 . ?
C60 C59 1.39(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C31 1.39(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.395(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C31 H31 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C46 H46 0.9500 . ?
C46 C45 1.407(19) . ?
C46 C47 1.372(19) . ?
C45 H45 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.29(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.35(2) . ?
C47 H47 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.40(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.42(2) . ?
C6 H6 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C57 C58 1.35(2) . ?
C55 H55 0.9500 . ?
C55 C54 1.38(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.44(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C52 1.34(2) . ?
C53 C54 1.41(2) . ?
C58 H58 0.9500 . ?
C54 H54 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Cl3 C64 1.731(10) . ?
N9 C65 1.30(3) . ?
N9 C61 1.35(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.42(3) . ?
C64 C63 1.35(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.41(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.36(3) . ?
C62 H62 0.9500 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C81 1.518(10) . ?
C82 C83 1.497(10) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C80 1.524(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C79 1.505(10) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C75 1.493(10) . ?
C75 C74 1.513(10) . ?
C75 C74A 1.513(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C77 1.520(10) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C73 1.511(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74A 1.521(10) . ?
Cl4 C67 1.744(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.510(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C66 H66 0.9500 . ?
C66 N10 1.3900 . ?
C66 C67 1.3900 . ?
N10 C70 1.390(2) . ?
C70 H70 0.9500 . ?
C70 C69 1.3900(10) . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C67 1.3900 . ?
Cl6 C85 1.65(7) . ?
Cl7 C85 1.744(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
O8 O10 1.64(4) 2_767 ?
O10 O8 1.64(4) 2_767 ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I4 Pd2 I3 171.13(4) . . ?
N6 Pd2 I3 92.0(3) . . ?
N6 Pd2 I4 91.6(3) . . ?
C26 Pd2 I3 89.0(3) . . ?
C26 Pd2 I4 88.5(3) . . ?
C26 Pd2 N6 172.6(4) . . ?
I6 Pd3 I5 177.73(5) . . ?
C43 Pd3 I6 90.1(4) . . ?
C43 Pd3 I5 88.2(4) . . ?
C43 Pd3 N9 176.3(8) . . ?
C43 Pd3 N10 174(2) . . ?
N9 Pd3 I6 93.1(7) . . ?
N9 Pd3 I5 88.7(7) . . ?
N10 Pd3 I6 87(2) . . ?
N10 Pd3 I5 95(2) . . ?
I2 Pd1 I1 171.51(6) . . ?
N3 Pd1 I1 92.5(3) . . ?
N3 Pd1 I2 94.9(3) . . ?
C1 Pd1 I1 87.0(4) . . ?
C1 Pd1 I2 85.9(4) . . ?
C1 Pd1 N3 177.0(5) . . ?
C21 O5 C25 119.5(9) . . ?
C38 O3 C42 118.9(9) . . ?
C10 O1 C9 119.7(9) . . ?
C39 O4 C41 116.8(9) . . ?
C15 O2 C16 116.0(11) . . ?
C20 O6 C24 117.9(10) . . ?
C8 N1 C9 126.0(10) . . ?
C1 N1 C8 111.0(10) . . ?
C1 N1 C9 122.3(10) . . ?
C49 N7 C42 127.3(9) . . ?
C43 N7 C49 111.3(9) . . ?
C43 N7 C42 120.9(9) . . ?
C28 N5 C25 126.2(10) . . ?
C26 N5 C28 111.4(9) . . ?
C26 N5 C25 122.0(10) . . ?
C33 N4 C27 125.6(9) . . ?
C26 N4 C33 112.4(10) . . ?
C26 N4 C27 122.0(11) . . ?
C36 C35 C40 118.4(10) . . ?
C36 C35 C34 125.0(11) . . ?
C40 C35 C34 116.6(9) . . ?
C38 C37 H37 119.9 . . ?
C38 C37 C36 120.2(10) . . ?
C36 C37 H37 119.9 . . ?
C44 N8 C50 124.2(10) . . ?
C43 N8 C44 110.5(10) . . ?
C43 N8 C50 125.3(10) . . ?
C1 N2 C3 111.2(10) . . ?
C1 N2 C2 124.3(11) . . ?
C3 N2 C2 124.5(11) . . ?
C37 C38 O3 125.1(9) . . ?
C37 C38 C39 121.2(10) . . ?
C39 C38 O3 113.8(11) . . ?
O4 C39 C38 116.2(10) . . ?
C40 C39 O4 124.9(10) . . ?
C40 C39 C38 119.0(11) . . ?
C35 C36 C37 119.7(11) . . ?
C35 C36 C71 122.3(10) . . ?
C37 C36 C71 118.0(9) . . ?
O5 C21 C20 113.1(11) . . ?
O5 C21 C22 125.0(11) . . ?
C20 C21 C22 121.9(11) . . ?
C60 N6 Pd2 117.7(10) . . ?
C60 N6 C56 117.4(13) . . ?
C56 N6 Pd2 124.5(9) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 C35 121.5(10) . . ?
C39 C40 H40 119.3 . . ?
C23 C18 C17 123.1(12) . . ?
C19 C18 C23 119.7(11) . . ?
C19 C18 C17 117.2(11) . . ?
C18 C23 C22 119.0(12) . . ?
C18 C23 C34 124.3(10) . . ?
C22 C23 C34 116.6(11) . . ?
N4 C33 C28 106.9(10) . . ?
N4 C33 C32 132.9(12) . . ?
C32 C33 C28 120.2(13) . . ?
N1 C8 C7 131.6(12) . . ?
C3 C8 N1 105.9(11) . . ?
C3 C8 C7 122.4(12) . . ?
C44 C49 N7 106.1(10) . . ?
C44 C49 C48 119.9(12) . . ?
C48 C49 N7 134.1(11) . . ?
O1 C10 C15 116.9(9) . . ?
O1 C10 C11 124.5(11) . . ?
C15 C10 C11 118.6(11) . . ?
O6 C20 C21 117.6(10) . . ?
O6 C20 C19 125.0(11) . . ?
C21 C20 C19 117.5(12) . . ?
O2 C15 C10 114.9(11) . . ?
C14 C15 O2 125.8(11) . . ?
C14 C15 C10 119.3(10) . . ?
C49 C44 N8 106.4(10) . . ?
C49 C44 C45 123.8(12) . . ?
C45 C44 N8 129.8(12) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(11) . . ?
C12 C11 H11 119.1 . . ?
C18 C19 C20 122.1(12) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C21 C22 C23 119.8(12) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15 C14 H14 118.3 . . ?
C15 C14 C13 123.5(11) . . ?
C13 C14 H14 118.3 . . ?
C55 N3 Pd1 120.1(8) . . ?
C55 N3 C51 117.6(13) . . ?
C51 N3 Pd1 121.1(12) . . ?
N1 C1 Pd1 127.6(9) . . ?
N2 C1 Pd1 127.5(9) . . ?
N2 C1 N1 104.8(11) . . ?
N7 C43 Pd3 125.0(8) . . ?
N8 C43 Pd3 129.1(8) . . ?
N8 C43 N7 105.7(10) . . ?
O1 C9 N1 111.9(10) . . ?
O1 C9 H9A 109.2 . . ?
O1 C9 H9B 109.2 . . ?
N1 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O3 C42 N7 109.8(8) . . ?
O3 C42 H42A 109.7 . . ?
O3 C42 H42B 109.7 . . ?
N7 C42 H42A 109.7 . . ?
N7 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
N5 C28 C33 104.1(11) . . ?
C29 C28 N5 133.7(10) . . ?
C29 C28 C33 122.2(11) . . ?
C35 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
C23 C34 C35 115.2(9) . . ?
C23 C34 H34A 108.5 . . ?
C23 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C36 C71 H71A 108.7 . . ?
C36 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
C13 C71 C36 114.4(9) . . ?
C13 C71 H71A 108.7 . . ?
C13 C71 H71B 108.7 . . ?
C11 C12 C17 117.7(11) . . ?
C11 C12 C13 119.5(10) . . ?
C13 C12 C17 122.8(11) . . ?
C28 C29 H29 121.6 . . ?
C28 C29 C30 116.8(11) . . ?
C30 C29 H29 121.6 . . ?
N2 C3 C4 131.2(12) . . ?
C8 C3 N2 107.1(11) . . ?
C8 C3 C4 121.7(12) . . ?
C49 C48 H48 121.5 . . ?
C47 C48 C49 117.1(12) . . ?
C47 C48 H48 121.5 . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.9(13) . . ?
C31 C30 H30 119.1 . . ?
N6 C60 H60 118.0 . . ?
N6 C60 C59 124.0(15) . . ?
C59 C60 H60 118.0 . . ?
O4 C41 H41A 109.5 . . ?
O4 C41 H41B 109.5 . . ?
O4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C33 C32 H32 121.1 . . ?
C31 C32 C33 117.7(12) . . ?
C31 C32 H32 121.1 . . ?
C8 C7 H7 122.7 . . ?
C6 C7 C8 114.6(12) . . ?
C6 C7 H7 122.7 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C12 C17 C18 111.4(9) . . ?
C12 C17 H17A 109.4 . . ?
C12 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(12) . . ?
C32 C31 H31 119.4 . . ?
O5 C25 N5 110.4(9) . . ?
O5 C25 H25A 109.6 . . ?
O5 C25 H25B 109.6 . . ?
N5 C25 H25A 109.6 . . ?
N5 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C14 C13 C71 119.1(11) . . ?
C12 C13 C14 117.3(11) . . ?
C12 C13 C71 123.6(10) . . ?
N5 C26 Pd2 123.3(8) . . ?
N4 C26 Pd2 131.5(9) . . ?
N4 C26 N5 105.1(11) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C47 C46 C45 119.5(12) . . ?
C44 C45 C46 116.2(12) . . ?
C44 C45 H45 121.9 . . ?
C46 C45 H45 121.9 . . ?
C60 C59 H59 120.1 . . ?
C58 C59 C60 119.8(15) . . ?
C58 C59 H59 120.1 . . ?
C3 C4 H4 121.7 . . ?
C5 C4 C3 116.5(13) . . ?
C5 C4 H4 121.7 . . ?
C48 C47 C46 123.5(13) . . ?
C48 C47 H47 118.2 . . ?
C46 C47 H47 118.2 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(13) . . ?
C6 C5 H5 118.9 . . ?
N6 C56 H56 120.5 . . ?
N6 C56 C57 119.0(14) . . ?
C57 C56 H56 120.5 . . ?
C7 C6 C5 122.4(13) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
N8 C50 H50A 109.5 . . ?
N8 C50 H50B 109.5 . . ?
N8 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C56 C57 Cl2 118.4(14) . . ?
C58 C57 Cl2 120.4(15) . . ?
C58 C57 C56 121.3(16) . . ?
N3 C55 H55 118.0 . . ?
N3 C55 C54 124.0(13) . . ?
C54 C55 H55 118.0 . . ?
N3 C51 H51 120.2 . . ?
N3 C51 C52 119.5(17) . . ?
C52 C51 H51 120.2 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C52 C53 H53 120.6 . . ?
C52 C53 C54 118.7(17) . . ?
C54 C53 H53 120.6 . . ?
C59 C58 C57 118.3(16) . . ?
C59 C58 H58 120.8 . . ?
C57 C58 H58 120.8 . . ?
C51 C52 Cl1 115.9(15) . . ?
C53 C52 Cl1 123.1(14) . . ?
C53 C52 C51 121.1(16) . . ?
C55 C54 C53 118.9(17) . . ?
C55 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C65 N9 Pd3 121.5(16) . . ?
C65 N9 C61 117.3(18) . . ?
C61 N9 Pd3 121.2(18) . . ?
N9 C65 H65 118.8 . . ?
N9 C65 C64 122(2) . . ?
C64 C65 H65 118.8 . . ?
C65 C64 Cl3 120(2) . . ?
C63 C64 Cl3 119(2) . . ?
C63 C64 C65 121(2) . . ?
C64 C63 H63 121.8 . . ?
C64 C63 C62 116(2) . . ?
C62 C63 H63 121.8 . . ?
N9 C61 H61 118.4 . . ?
N9 C61 C62 123(3) . . ?
C62 C61 H61 118.4 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 C63 120(3) . . ?
C61 C62 H62 120.0 . . ?
H82A C82 H82B 108.1 . . ?
C81 C82 H82A 109.6 . . ?
C81 C82 H82B 109.6 . . ?
C83 C82 H82A 109.6 . . ?
C83 C82 H82B 109.6 . . ?
C83 C82 C81 110.3(18) . . ?
C82 C81 H81A 110.3 . . ?
C82 C81 H81B 110.3 . . ?
C82 C81 C80 107.3(15) . . ?
H81A C81 H81B 108.5 . . ?
C80 C81 H81A 110.3 . . ?
C80 C81 H81B 110.3 . . ?
C81 C80 H80A 110.0 . . ?
C81 C80 H80B 110.0 . . ?
H80A C80 H80B 108.4 . . ?
C79 C80 C81 108.5(17) . . ?
C79 C80 H80A 110.0 . . ?
C79 C80 H80B 110.0 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
C76 C75 C74 111.8(19) . . ?
C76 C75 C74A 111.8(19) . . ?
C75 C74 H74A 107.6 . . ?
C75 C74 H74B 107.6 . . ?
C75 C74 C77 119(2) . . ?
H74A C74 H74B 107.0 . . ?
C77 C74 H74A 107.6 . . ?
C77 C74 H74B 107.6 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
C72 C73 H73A 106.6 . . ?
C72 C73 H73B 106.6 . . ?
C72 C73 C74A 123(5) . . ?
H73A C73 H73B 106.5 . . ?
C74A C73 H73A 106.6 . . ?
C74A C73 H73B 106.6 . . ?
C74 C77 H77A 108.5 . . ?
C74 C77 H77B 108.5 . . ?
H77A C77 H77B 107.5 . . ?
C78 C77 C74 115(3) . . ?
C78 C77 H77A 108.5 . . ?
C78 C77 H77B 108.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N10 C66 H66 120.0 . . ?
N10 C66 C67 120.00(8) . . ?
C67 C66 H66 120.0 . . ?
C66 N10 Pd3 115(5) . . ?
C66 N10 C70 120.00(6) . . ?
C70 N10 Pd3 124(5) . . ?
N10 C70 H70 120.0 . . ?
N10 C70 C69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 120.00(8) . . ?
C68 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C67 120.00(8) . . ?
C67 C68 H68 120.0 . . ?
C66 C67 Cl4 116(4) . . ?
C68 C67 Cl4 124(4) . . ?
C68 C67 C66 120.0 . . ?
Cl6 C85 Cl7 103(3) . . ?
Cl6 C85 H85A 111.2 . . ?
Cl6 C85 H85B 111.2 . . ?
Cl7 C85 H85A 111.2 . . ?
Cl7 C85 H85B 111.2 . . ?
H85A C85 H85B 109.2 . . ?
C75 C74A C73 113(3) . . ?
C75 C74A H74C 109.1 . . ?
C75 C74A H74D 109.1 . . ?
C73 C74A H74C 109.1 . . ?
C73 C74A H74D 109.1 . . ?
H74C C74A H74D 107.8 . . ?

_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 1.924
_oxdiff_exptl_absorpt_empirical_full_min 0.569
####################################################################### 
# 
# 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_mebzim
_database_code_depnum_ccdc_archive 'CCDC 1905410'
loop_
_audit_author_name
_audit_author_address
'Michaele Hardie'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_mebzim              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: extremely weakly diffracting crystal
;
_vrf_PLAT029_mebzim              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.917 Why?  
RESPONSE: as above
;
_vrf_PLAT201_mebzim              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         19 Report
RESPONSE: poor data:parameter ratio, disorder
;
# end Validation Reply Form
_audit_creation_date             2019-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
tris-methyl(methylbenzimidazol-1-yl)cyclotriguaiacylenyl hexafluorophosphate
;
_chemical_formula_moiety         '3(F6 P), C51 H51 N6 O6'
_chemical_formula_sum            'C51 H51 F18 N6 O6 P3'
_chemical_formula_weight         1278.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0990 0.0910 '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                   7.4847(9)
_cell_length_b                   16.4088(17)
_cell_length_c                   22.788(3)
_cell_angle_alpha                75.410(11)
_cell_angle_beta                 80.946(12)
_cell_angle_gamma                78.773(10)
_cell_volume                     2639.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    586
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.041
_cell_measurement_theta_min      1.9541
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9968
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 7.0.048: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.1405
_diffrn_reflns_Laue_measured_fraction_full 0.917
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8730
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        20.148
_diffrn_reflns_theta_max         20.148
_diffrn_reflns_theta_min         1.708
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1834
_reflns_number_total             5085
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         5085
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.2239
_refine_ls_R_factor_gt           0.1131
_refine_ls_restrained_S_all      0.922
_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)+(0.1937P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2906
_refine_ls_wR_factor_ref         0.3380
_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
 O6-C52
 1.43 with sigma of 0.02
 O6-C42
 1.43 with sigma of 0.02
 N1-C8
 1.34 with sigma of 0.02
 N2-C8
 1.34 with sigma of 0.02
3. Others
 Fixed Sof: N5(0.5) N7(0.5) C42(0.5) H42A(0.5) H42B(0.5) C52(0.5) H52A(0.5)
 H52B(0.5) C53(0.5) H53(0.5) C54(0.5) H54(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C17(H17A,H17B), C25(H25A,H25B), C34(H34A,H34B), C42(H42A,H42B),
 C51(H51A,H51B), C52(H52A,H52B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C19(H19),
 C22(H22), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C36(H36), C39(H39),
  C44(H44), C45(H45), C46(H46), C47(H47), C53(H53), C54(H54)
4.c Fitted hexagon refined as free rotating group:
 C10(C11,C12,C13,C14,C15)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C33(H33A,H33B,
 H33C), C41(H41A,H41B,H41C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
P1 P -0.3906(8) 0.7107(3) 0.9430(2) 0.1195(17) Uani 1 1 d . . . . .
F1 F -0.3230(12) 0.6742(6) 0.8827(4) 0.137(3) Uani 1 1 d . . . . .
O1 O 0.2228(14) 0.8343(8) 0.6590(5) 0.116(3) Uani 1 1 d . . . . .
N1 N -0.279(2) 0.9863(12) 0.6304(9) 0.173(6) Uiso 1 1 d D . . . .
C1 C 0.282(3) 0.7668(11) 0.7066(8) 0.098(5) Uani 1 1 d . . . . .
P2 P 0.8445(8) 0.8055(4) 0.5134(3) 0.1395(19) Uani 1 1 d . . . . .
F2 F -0.3959(13) 0.6177(6) 0.9817(4) 0.141(3) Uani 1 1 d . . . . .
O2 O -0.0067(16) 0.8107(6) 0.7645(4) 0.105(3) Uani 1 1 d . . . . .
N2 N -0.2636(17) 0.8774(9) 0.7112(6) 0.114(4) Uiso 1 1 d D . . . .
C2 C 0.154(2) 0.7507(11) 0.7609(9) 0.095(4) Uani 1 1 d . . . . .
P3 P 1.2902(7) 0.8876(3) 0.2203(2) 0.1064(15) Uani 1 1 d . . . . .
F3 F -0.5954(13) 0.7183(7) 0.9292(5) 0.166(4) Uani 1 1 d . . . . .
O3 O -0.1180(15) 0.3948(6) 0.9127(4) 0.095(3) Uani 1 1 d . . . . .
N3 N 0.0335(19) 0.1366(10) 1.0388(6) 0.096(4) Uani 1 1 d . . . . .
C3 C 0.201(3) 0.6826(12) 0.8061(7) 0.097(5) Uani 1 1 d . . . . .
H3 H 0.1158 0.6712 0.8416 0.116 Uiso 1 1 calc R . . . .
F4 F -0.3826(16) 0.8040(6) 0.9029(6) 0.179(5) Uani 1 1 d . . . . .
O4 O 0.0720(15) 0.2748(7) 0.8441(4) 0.102(3) Uani 1 1 d . . . . .
N4 N 0.0121(18) 0.1830(8) 0.9415(6) 0.096(4) Uani 1 1 d . . . . .
C4 C 0.368(3) 0.6281(11) 0.8035(8) 0.100(5) Uani 1 1 d . . . . .
F5 F -0.1848(17) 0.7004(6) 0.9538(6) 0.198(6) Uani 1 1 d . . . . .
O5 O 0.6707(13) 0.3700(7) 0.5865(4) 0.099(3) Uani 1 1 d . . . . .
N5 N 0.852(3) 0.5630(15) 0.4442(11) 0.094(7) Uiso 0.5 1 d . . P A 2
C5 C 0.492(2) 0.6438(11) 0.7515(8) 0.085(4) Uani 1 1 d . . . . .
F6 F -0.467(2) 0.7444(7) 1.0002(5) 0.225(7) Uani 1 1 d . . . . .
O6 O 0.7223(15) 0.5296(7) 0.5438(6) 0.127(4) Uiso 1 1 d D . . . .
N6 N 0.842(2) 0.6397(11) 0.3532(8) 0.149(5) Uiso 1 1 d . . . . .
C6 C 0.446(2) 0.7147(12) 0.7045(8) 0.096(5) Uani 1 1 d . . . . .
H6 H 0.5338 0.7269 0.6698 0.115 Uiso 1 1 calc R . . . .
F7 F 0.732(2) 0.8927(8) 0.5129(6) 0.211(6) Uani 1 1 d . . . . .
N7 N 0.706(4) 0.5729(18) 0.4415(12) 0.117(8) Uiso 0.5 1 d . . P A 1
C7 C -0.160(2) 0.7935(10) 0.7429(7) 0.113(5) Uani 1 1 d . . . . .
H7A H -0.2407 0.7646 0.7774 0.136 Uiso 1 1 calc R . . . .
H7B H -0.1188 0.7557 0.7140 0.136 Uiso 1 1 calc R . . . .
F8 F 0.940(3) 0.7132(11) 0.5119(7) 0.276(9) Uani 1 1 d . . . . .
C8 C -0.178(3) 0.9223(12) 0.6577(9) 0.162(7) Uiso 1 1 d D . . . .
H8 H -0.0540 0.9058 0.6429 0.195 Uiso 1 1 calc R . . . .
F9 F 0.7944(13) 0.7781(7) 0.5841(5) 0.155(4) Uani 1 1 d . . . . .
C9 C -0.247(3) 1.0473(13) 0.5771(10) 0.165(7) Uiso 1 1 d . . . . .
H9A H -0.1538 1.0788 0.5819 0.248 Uiso 1 1 calc GR . . . .
H9B H -0.3610 1.0870 0.5687 0.248 Uiso 1 1 calc GR . . . .
H9C H -0.2038 1.0193 0.5431 0.248 Uiso 1 1 calc GR . . . .
F10 F 0.6678(17) 0.7727(10) 0.5047(6) 0.211(6) Uani 1 1 d . . . . .
F11 F 0.8958(14) 0.8270(8) 0.4419(6) 0.180(5) Uani 1 1 d . . . . .
F12 F 1.0214(17) 0.8305(13) 0.5227(6) 0.277(10) Uani 1 1 d . . . . .
F13 F 1.2111(14) 0.9123(7) 0.2819(4) 0.152(4) Uani 1 1 d . . . . .
F14 F 1.2131(12) 0.8024(5) 0.2400(4) 0.129(3) Uani 1 1 d . . . . .
F15 F 1.4741(13) 0.8406(7) 0.2502(4) 0.157(4) Uani 1 1 d . . . . .
F16 F 1.1048(12) 0.9309(6) 0.1904(4) 0.128(3) Uani 1 1 d . . . . .
C10 C -0.4466(16) 0.9873(9) 0.6660(5) 0.120(5) Uiso 1 1 d . . . . .
C11 C -0.4292(14) 0.9189(8) 0.7163(6) 0.158(7) Uiso 1 1 d G . . . .
C12 C -0.5780(19) 0.9054(7) 0.7604(5) 0.137(6) Uiso 1 1 d G . . . .
H12 H -0.5661 0.8586 0.7948 0.165 Uiso 1 1 calc R . . . .
C13 C -0.7442(15) 0.9601(9) 0.7542(6) 0.143(6) Uiso 1 1 d G . . . .
H13 H -0.8459 0.9509 0.7844 0.172 Uiso 1 1 calc R . . . .
C14 C -0.7617(15) 1.0285(8) 0.7039(7) 0.211(10) Uiso 1 1 d G . . . .
H14 H -0.8753 1.0659 0.6997 0.253 Uiso 1 1 calc R . . . .
C15 C -0.613(2) 1.0421(7) 0.6598(5) 0.174(8) Uiso 1 1 d G . . . .
H15 H -0.6247 1.0888 0.6254 0.209 Uiso 1 1 calc R . . . .
C16 C 0.345(2) 0.8525(11) 0.6040(7) 0.123(6) Uani 1 1 d . . . . .
H16A H 0.4645 0.8568 0.6140 0.184 Uiso 1 1 calc GR . . . .
H16B H 0.2941 0.9066 0.5778 0.184 Uiso 1 1 calc GR . . . .
H16C H 0.3585 0.8065 0.5824 0.184 Uiso 1 1 calc GR . . . .
F17 F 1.3730(15) 0.9716(7) 0.1955(5) 0.158(4) Uani 1 1 d . . . . .
C17 C 0.405(2) 0.5531(11) 0.8569(7) 0.103(5) Uani 1 1 d . . . . .
H17A H 0.5391 0.5369 0.8577 0.123 Uiso 1 1 calc R . . . .
H17B H 0.3532 0.5716 0.8951 0.123 Uiso 1 1 calc R . . . .
F18 F 1.3798(11) 0.8621(5) 0.1573(4) 0.116(3) Uani 1 1 d . . . . .
C18 C 0.327(2) 0.4753(10) 0.8562(6) 0.086(4) Uani 1 1 d . . . . .
C19 C 0.149(2) 0.4680(9) 0.8834(6) 0.084(4) Uani 1 1 d . . . . .
H19 H 0.0864 0.5119 0.9030 0.101 Uiso 1 1 calc R . . . .
C20 C 0.051(2) 0.4018(9) 0.8846(6) 0.081(4) Uani 1 1 d . . . . .
C21 C 0.158(2) 0.3373(8) 0.8543(6) 0.077(4) Uani 1 1 d . . . . .
C22 C 0.331(2) 0.3419(9) 0.8289(6) 0.080(4) Uani 1 1 d . . . . .
H22 H 0.3960 0.2970 0.8106 0.096 Uiso 1 1 calc R . . . .
C23 C 0.420(2) 0.4079(9) 0.8280(6) 0.080(4) Uani 1 1 d . . . . .
C24 C -0.1999(16) 0.4506(9) 0.9511(7) 0.096(4) Uani 1 1 d . . . . .
H24A H -0.1202 0.4455 0.9826 0.144 Uiso 1 1 calc GR . . . .
H24B H -0.3191 0.4356 0.9706 0.144 Uiso 1 1 calc GR . . . .
H24C H -0.2170 0.5095 0.9269 0.144 Uiso 1 1 calc GR . . . .
C25 C -0.061(2) 0.2342(10) 0.8863(8) 0.105(5) Uani 1 1 d . . . . .
H25A H -0.1106 0.1972 0.8668 0.126 Uiso 1 1 calc R . . . .
H25B H -0.1630 0.2781 0.8970 0.126 Uiso 1 1 calc R . . . .
C26 C 0.130(2) 0.1064(11) 0.9480(8) 0.087(4) Uani 1 1 d . . . . .
C27 C 0.221(2) 0.0601(12) 0.9061(8) 0.108(5) Uani 1 1 d . . . . .
H27 H 0.2138 0.0809 0.8635 0.129 Uiso 1 1 calc R . . . .
C28 C 0.324(2) -0.0190(14) 0.9296(10) 0.112(5) Uani 1 1 d . . . . .
H28 H 0.3904 -0.0523 0.9022 0.134 Uiso 1 1 calc R . . . .
C29 C 0.333(2) -0.0510(11) 0.9934(12) 0.113(5) Uani 1 1 d . . . . .
H29 H 0.4011 -0.1059 1.0074 0.135 Uiso 1 1 calc R . . . .
C30 C 0.244(2) -0.0047(12) 1.0354(9) 0.115(5) Uani 1 1 d . . . . .
H30 H 0.2519 -0.0247 1.0779 0.138 Uiso 1 1 calc R . . . .
C31 C 0.142(2) 0.0738(11) 1.0107(8) 0.090(4) Uani 1 1 d . . . . .
C32 C -0.044(2) 0.2003(11) 0.9977(9) 0.107(5) Uani 1 1 d . . . . .
H32 H -0.1251 0.2495 1.0058 0.129 Uiso 1 1 calc R . . . .
C33 C 0.001(2) 0.1326(11) 1.1037(8) 0.129(6) Uani 1 1 d . . . . .
H33A H 0.1058 0.1482 1.1168 0.194 Uiso 1 1 calc GR . . . .
H33B H -0.0147 0.0745 1.1258 0.194 Uiso 1 1 calc GR . . . .
H33C H -0.1102 0.1724 1.1124 0.194 Uiso 1 1 calc GR . . . .
C34 C 0.615(2) 0.4048(9) 0.7978(7) 0.097(5) Uani 1 1 d . . . . .
H34A H 0.6747 0.3443 0.8058 0.116 Uiso 1 1 calc R . . . .
H34B H 0.6792 0.4353 0.8181 0.116 Uiso 1 1 calc R . . . .
C35 C 0.6440(18) 0.4420(11) 0.7288(7) 0.082(4) Uani 1 1 d . . . . .
C36 C 0.6399(16) 0.3882(9) 0.6918(8) 0.081(4) Uani 1 1 d . . . . .
H36 H 0.6181 0.3316 0.7094 0.098 Uiso 1 1 calc R . . . .
C37 C 0.6680(17) 0.4169(10) 0.6282(9) 0.087(4) Uani 1 1 d . . . . .
C38 C 0.6915(17) 0.5004(12) 0.6067(6) 0.086(4) Uani 1 1 d . . . . .
C39 C 0.6990(19) 0.5556(10) 0.6413(8) 0.093(4) Uani 1 1 d . . . . .
H39 H 0.7216 0.6121 0.6235 0.112 Uiso 1 1 calc R . . . .
C40 C 0.6715(17) 0.5250(11) 0.7046(8) 0.086(4) Uani 1 1 d . . . . .
C41 C 0.673(3) 0.2798(11) 0.6094(8) 0.143(7) Uani 1 1 d . . . . .
H41A H 0.7599 0.2576 0.6398 0.214 Uiso 1 1 calc GR . . . .
H41B H 0.7099 0.2509 0.5756 0.214 Uiso 1 1 calc GR . . . .
H41C H 0.5499 0.2694 0.6283 0.214 Uiso 1 1 calc GR . . . .
C42 C 0.880(3) 0.5324(17) 0.5116(11) 0.086(8) Uiso 0.5 1 d D . P A 2
H42A H 0.9557 0.4751 0.5189 0.104 Uiso 0.5 1 calc R . P A 2
H42B H 0.9444 0.5720 0.5234 0.104 Uiso 0.5 1 calc R . P A 2
C43 C 0.797(3) 0.5111(16) 0.4075(11) 0.161(7) Uiso 1 1 d . . . . .
C44 C 0.793(2) 0.4305(14) 0.4188(10) 0.146(7) Uiso 1 1 d . . . . .
H44 H 0.7755 0.3995 0.4599 0.176 Uiso 1 1 calc R . . . .
C45 C 0.815(2) 0.3891(11) 0.3728(8) 0.117(5) Uiso 1 1 d . . . . .
H45 H 0.8133 0.3296 0.3802 0.141 Uiso 1 1 calc R . . . .
C46 C 0.838(2) 0.4381(11) 0.3158(8) 0.116(5) Uiso 1 1 d . . . . .
H46 H 0.8457 0.4107 0.2833 0.139 Uiso 1 1 calc R . . . .
C47 C 0.853(2) 0.5237(11) 0.2996(8) 0.118(5) Uiso 1 1 d . . . . .
H47 H 0.8760 0.5545 0.2586 0.142 Uiso 1 1 calc R . . . .
C48 C 0.8312(19) 0.5599(10) 0.3497(7) 0.100(4) Uiso 1 1 d . . . . .
C49 C 0.872(2) 0.7126(10) 0.3026(7) 0.120(5) Uiso 1 1 d . . . . .
H49A H 0.9918 0.6995 0.2793 0.179 Uiso 1 1 calc GR . . . .
H49B H 0.8701 0.7628 0.3188 0.179 Uiso 1 1 calc GR . . . .
H49C H 0.7755 0.7244 0.2759 0.179 Uiso 1 1 calc GR . . . .
C51 C 0.673(2) 0.5910(10) 0.7425(7) 0.102(5) Uani 1 1 d . . . . .
H51A H 0.7128 0.5606 0.7828 0.122 Uiso 1 1 calc R . . . .
H51B H 0.7631 0.6287 0.7214 0.122 Uiso 1 1 calc R . . . .
C52 C 0.600(4) 0.562(2) 0.5057(13) 0.120(10) Uiso 0.5 1 d D . P A 1
H52A H 0.5334 0.6175 0.5127 0.144 Uiso 0.5 1 calc R . P A 1
H52B H 0.5100 0.5228 0.5108 0.144 Uiso 0.5 1 calc R . P A 1
C53 C 0.868(4) 0.646(2) 0.4124(14) 0.098(9) Uiso 0.5 1 d . . P A 2
H53 H 0.8890 0.6929 0.4262 0.118 Uiso 0.5 1 calc R . P A 2
C54 C 0.740(5) 0.654(3) 0.4089(17) 0.129(12) Uiso 0.5 1 d . . P A 1
H54 H 0.7035 0.7069 0.4212 0.155 Uiso 0.5 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F1 1.607(10) . ?
P1 F2 1.564(10) . ?
P1 F3 1.589(11) . ?
P1 F4 1.580(11) . ?
P1 F5 1.568(12) . ?
P1 F6 1.528(12) . ?
O1 C1 1.398(17) . ?
O1 C16 1.432(15) . ?
N1 C8 1.252(15) . ?
N1 C9 1.39(2) . ?
N1 C10 1.381(18) . ?
C1 C2 1.445(19) . ?
C1 C6 1.355(19) . ?
P2 F7 1.513(13) . ?
P2 F8 1.549(15) . ?
P2 F9 1.565(12) . ?
P2 F10 1.578(13) . ?
P2 F11 1.577(12) . ?
P2 F12 1.521(13) . ?
O2 C2 1.402(16) . ?
O2 C7 1.421(16) . ?
N2 C7 1.508(18) . ?
N2 C8 1.387(15) . ?
N2 C11 1.296(14) . ?
C2 C3 1.348(19) . ?
P3 F13 1.554(10) . ?
P3 F14 1.551(9) . ?
P3 F15 1.603(10) . ?
P3 F16 1.602(9) . ?
P3 F17 1.559(10) . ?
P3 F18 1.605(9) . ?
O3 C20 1.338(16) . ?
O3 C24 1.415(14) . ?
N3 C31 1.404(17) . ?
N3 C32 1.324(17) . ?
N3 C33 1.446(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(2) . ?
O4 C21 1.394(15) . ?
O4 C25 1.411(17) . ?
N4 C25 1.446(17) . ?
N4 C26 1.378(16) . ?
N4 C32 1.365(17) . ?
C4 C5 1.384(19) . ?
C4 C17 1.51(2) . ?
O5 C37 1.360(16) . ?
O5 C41 1.439(17) . ?
N5 C42 1.52(3) . ?
N5 C43 1.48(3) . ?
N5 C53 1.39(3) . ?
C5 C6 1.396(19) . ?
C5 C51 1.476(18) . ?
O6 C38 1.389(15) . ?
O6 C42 1.289(16) . ?
O6 C52 1.306(17) . ?
N6 C48 1.349(18) . ?
N6 C49 1.463(18) . ?
N6 C53 1.42(3) . ?
N6 C54 1.42(4) . ?
C6 H6 0.9500 . ?
N7 C43 1.43(3) . ?
N7 C52 1.54(4) . ?
N7 C54 1.40(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.508(18) . ?
C18 C19 1.394(17) . ?
C18 C23 1.429(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.414(18) . ?
C20 C21 1.449(18) . ?
C21 C22 1.344(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(17) . ?
C23 C34 1.504(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.383(19) . ?
C26 C31 1.404(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.40(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.42(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.38(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.40(2) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.535(18) . ?
C35 C36 1.371(17) . ?
C35 C40 1.377(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.402(18) . ?
C37 C38 1.371(18) . ?
C38 C39 1.355(18) . ?
C39 H39 0.9500 . ?
C39 C40 1.399(18) . ?
C40 C51 1.548(18) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.29(2) . ?
C43 C48 1.37(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.36(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.348(19) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(19) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(19) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 P1 F1 89.8(5) . . ?
F2 P1 F3 90.4(6) . . ?
F2 P1 F4 178.8(7) . . ?
F2 P1 F5 89.1(6) . . ?
F3 P1 F1 88.1(6) . . ?
F4 P1 F1 89.1(7) . . ?
F4 P1 F3 90.0(6) . . ?
F5 P1 F1 88.7(7) . . ?
F5 P1 F3 176.8(7) . . ?
F5 P1 F4 90.5(6) . . ?
F6 P1 F1 176.4(8) . . ?
F6 P1 F2 89.3(6) . . ?
F6 P1 F3 88.4(8) . . ?
F6 P1 F4 91.8(7) . . ?
F6 P1 F5 94.8(8) . . ?
C1 O1 C16 118.6(13) . . ?
C8 N1 C9 132(2) . . ?
C8 N1 C10 105(2) . . ?
C10 N1 C9 123.0(18) . . ?
O1 C1 C2 116.4(17) . . ?
C6 C1 O1 125.0(16) . . ?
C6 C1 C2 118.6(17) . . ?
F7 P2 F8 173.3(11) . . ?
F7 P2 F9 90.1(7) . . ?
F7 P2 F10 89.4(9) . . ?
F7 P2 F11 93.0(8) . . ?
F7 P2 F12 94.6(11) . . ?
F8 P2 F9 90.5(8) . . ?
F8 P2 F10 83.9(11) . . ?
F8 P2 F11 86.2(8) . . ?
F9 P2 F10 88.7(7) . . ?
F9 P2 F11 176.4(8) . . ?
F11 P2 F10 89.5(7) . . ?
F12 P2 F8 92.1(11) . . ?
F12 P2 F9 90.4(7) . . ?
F12 P2 F10 175.9(11) . . ?
F12 P2 F11 91.1(7) . . ?
C2 O2 C7 115.4(11) . . ?
C8 N2 C7 117.9(14) . . ?
C11 N2 C7 136.6(14) . . ?
C11 N2 C8 104.9(15) . . ?
O2 C2 C1 117.3(17) . . ?
C3 C2 C1 118.1(16) . . ?
C3 C2 O2 124.5(17) . . ?
F13 P3 F15 88.6(6) . . ?
F13 P3 F16 92.3(5) . . ?
F13 P3 F17 92.2(6) . . ?
F13 P3 F18 177.8(6) . . ?
F14 P3 F13 92.3(6) . . ?
F14 P3 F15 89.8(6) . . ?
F14 P3 F16 88.1(5) . . ?
F14 P3 F17 175.5(6) . . ?
F14 P3 F18 88.7(5) . . ?
F15 P3 F18 89.5(5) . . ?
F16 P3 F15 177.7(6) . . ?
F16 P3 F18 89.7(5) . . ?
F17 P3 F15 90.7(6) . . ?
F17 P3 F16 91.4(6) . . ?
F17 P3 F18 86.7(6) . . ?
C20 O3 C24 118.5(11) . . ?
C31 N3 C33 126.2(15) . . ?
C32 N3 C31 110.5(13) . . ?
C32 N3 C33 123.2(16) . . ?
C2 C3 H3 118.3 . . ?
C2 C3 C4 123.3(17) . . ?
C4 C3 H3 118.3 . . ?
C21 O4 C25 124.4(11) . . ?
C26 N4 C25 127.2(15) . . ?
C32 N4 C25 123.4(16) . . ?
C32 N4 C26 109.1(13) . . ?
C3 C4 C17 118.5(18) . . ?
C5 C4 C3 118.5(16) . . ?
C5 C4 C17 123.0(18) . . ?
C37 O5 C41 117.0(12) . . ?
C43 N5 C42 125(2) . . ?
C53 N5 C42 121(2) . . ?
C53 N5 C43 114(2) . . ?
C4 C5 C6 119.0(15) . . ?
C4 C5 C51 124.2(18) . . ?
C6 C5 C51 116.7(16) . . ?
C42 O6 C38 126.4(16) . . ?
C52 O6 C38 127.5(19) . . ?
C48 N6 C49 127.5(16) . . ?
C48 N6 C53 113.8(19) . . ?
C48 N6 C54 108(2) . . ?
C53 N6 C49 117.1(19) . . ?
C54 N6 C49 119(2) . . ?
C1 C6 C5 122.4(16) . . ?
C1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C43 N7 C52 131(3) . . ?
C54 N7 C43 109(3) . . ?
C54 N7 C52 120(3) . . ?
O2 C7 N2 107.9(12) . . ?
O2 C7 H7A 110.1 . . ?
O2 C7 H7B 110.1 . . ?
N2 C7 H7A 110.1 . . ?
N2 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
N1 C8 N2 114(2) . . ?
N1 C8 H8 122.8 . . ?
N2 C8 H8 122.8 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 107.9(14) . . ?
N1 C10 C15 132.1(14) . . ?
C11 C10 C15 120.0 . . ?
N2 C11 C10 108.2(12) . . ?
N2 C11 C12 131.8(12) . . ?
C10 C11 C12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C17 H17A 108.5 . . ?
C4 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 C4 114.9(11) . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C19 C18 C17 118.8(15) . . ?
C19 C18 C23 116.2(13) . . ?
C23 C18 C17 125.0(15) . . ?
C18 C19 H19 116.8 . . ?
C18 C19 C20 126.5(14) . . ?
C20 C19 H19 116.8 . . ?
O3 C20 C19 125.4(13) . . ?
O3 C20 C21 121.7(15) . . ?
C19 C20 C21 112.8(15) . . ?
O4 C21 C20 119.2(15) . . ?
C22 C21 O4 118.3(14) . . ?
C22 C21 C20 121.9(14) . . ?
C21 C22 H22 118.3 . . ?
C21 C22 C23 123.5(14) . . ?
C23 C22 H22 118.3 . . ?
C18 C23 C34 123.1(14) . . ?
C22 C23 C18 119.1(14) . . ?
C22 C23 C34 117.8(14) . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 N4 112.8(13) . . ?
O4 C25 H25A 109.0 . . ?
O4 C25 H25B 109.0 . . ?
N4 C25 H25A 109.0 . . ?
N4 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N4 C26 C27 132.0(18) . . ?
N4 C26 C31 107.3(14) . . ?
C27 C26 C31 120.6(17) . . ?
C26 C27 H27 121.7 . . ?
C26 C27 C28 116.5(16) . . ?
C28 C27 H27 121.7 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.9(16) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.8(17) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 122.5 . . ?
C29 C30 C31 115.1(17) . . ?
C31 C30 H30 122.5 . . ?
N3 C31 C26 105.0(14) . . ?
C30 C31 N3 131.0(18) . . ?
C30 C31 C26 124.0(18) . . ?
N3 C32 N4 108.1(14) . . ?
N3 C32 H32 126.0 . . ?
N4 C32 H32 126.0 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C34 H34A 107.9 . . ?
C23 C34 H34B 107.9 . . ?
C23 C34 C35 117.6(11) . . ?
H34A C34 H34B 107.2 . . ?
C35 C34 H34A 107.9 . . ?
C35 C34 H34B 107.9 . . ?
C36 C35 C34 116.4(15) . . ?
C36 C35 C40 121.2(14) . . ?
C40 C35 C34 122.4(15) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(15) . . ?
C37 C36 H36 120.0 . . ?
O5 C37 C36 126.0(15) . . ?
O5 C37 C38 117.7(16) . . ?
C38 C37 C36 116.3(15) . . ?
C37 C38 O6 117.0(16) . . ?
C39 C38 O6 117.0(16) . . ?
C39 C38 C37 125.8(14) . . ?
C38 C39 H39 121.7 . . ?
C38 C39 C40 116.5(14) . . ?
C40 C39 H39 121.7 . . ?
C35 C40 C39 120.1(13) . . ?
C35 C40 C51 125.0(16) . . ?
C39 C40 C51 114.9(15) . . ?
O5 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
O5 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 H42A 109.8 . . ?
N5 C42 H42B 109.8 . . ?
O6 C42 N5 109.2(19) . . ?
O6 C42 H42A 109.8 . . ?
O6 C42 H42B 109.8 . . ?
H42A C42 H42B 108.3 . . ?
C44 C43 N5 131(2) . . ?
C44 C43 N7 130(2) . . ?
C44 C43 C48 123(2) . . ?
C48 C43 N5 100(2) . . ?
C48 C43 N7 103(2) . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 121(2) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 122.2 . . ?
C46 C45 C44 115.6(18) . . ?
C46 C45 H45 122.2 . . ?
C45 C46 H46 116.4 . . ?
C45 C46 C47 127.2(17) . . ?
C47 C46 H46 116.4 . . ?
C46 C47 H47 123.6 . . ?
C46 C47 C48 112.7(16) . . ?
C48 C47 H47 123.6 . . ?
N6 C48 C43 109.3(18) . . ?
N6 C48 C47 130.8(17) . . ?
C43 C48 C47 119.9(18) . . ?
N6 C49 H49A 109.5 . . ?
N6 C49 H49B 109.5 . . ?
N6 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C5 C51 C40 112.6(11) . . ?
C5 C51 H51A 109.1 . . ?
C5 C51 H51B 109.1 . . ?
C40 C51 H51A 109.1 . . ?
C40 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
O6 C52 N7 106(2) . . ?
O6 C52 H52A 110.5 . . ?
O6 C52 H52B 110.5 . . ?
N7 C52 H52A 110.5 . . ?
N7 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
N5 C53 N6 99(2) . . ?
N5 C53 H53 130.4 . . ?
N6 C53 H53 130.4 . . ?
N6 C54 H54 128.0 . . ?
N7 C54 N6 104(3) . . ?
N7 C54 H54 128.0 . . ?

_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_shelxt_a
_database_code_depnum_ccdc_archive 'CCDC 1905409'
loop_
_audit_author_name
_audit_author_address
'Michaele Hardie'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             2019-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
trans-(3-chloropyridyl)-1-(2-methoxyphenyoxy)methyl-3-methylbenzimidazol-2-ylidene palladium(II) iodide
;
_chemical_formula_moiety         'C21 H20 Cl I2 N3 O2 Pd'
_chemical_formula_sum            'C21 H20 Cl I2 N3 O2 Pd'
_chemical_formula_weight         742.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4620 1.7350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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/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                   13.6170(5)
_cell_length_b                   10.99476(3)
_cell_length_c                   15.82037(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.4572(3)
_cell_angle_gamma                90
_cell_volume                     2364.24(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.953
_cell_measurement_theta_min      1.2399
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.617
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9691
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 7.0.040: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40488
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         1.452
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   'Diamond Light Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7258
_reflns_number_total             7553
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.675
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         7553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0181
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0092P)²+1.6285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0443
_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 Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C17(H17), C3(H3), C4(H4), C18(H18), C11(H11), C10(H10),
 C19(H19), C16(H16), C12(H12), C9(H9)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C21(H21A,H21B,H21C)
;
_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
I1 I 0.86080(2) 0.46122(2) 0.14019(2) 0.01638(3) Uani 1 1 d . . . . .
I2 I 0.65604(2) 0.40793(2) 0.40545(2) 0.02146(3) Uani 1 1 d . . . . .
Pd1 Pd 0.76146(2) 0.44960(2) 0.27606(2) 0.01327(3) Uani 1 1 d . . . . .
Cl1 Cl 0.92430(3) 0.79466(4) 0.50461(2) 0.02121(7) Uani 1 1 d . . . . .
O1 O 0.63895(8) 0.10400(10) 0.19846(7) 0.0173(2) Uani 1 1 d . . . . .
O2 O 0.78217(9) 0.11652(11) 0.32022(7) 0.0204(2) Uani 1 1 d . . . . .
N3 N 0.88322(10) 0.51060(12) 0.35361(8) 0.0156(2) Uani 1 1 d . . . . .
N2 N 0.62038(9) 0.30737(12) 0.16119(8) 0.0150(2) Uani 1 1 d . . . . .
N1 N 0.57227(9) 0.49306(12) 0.18233(8) 0.0157(2) Uani 1 1 d . . . . .
C6 C 0.64480(11) 0.41293(13) 0.20215(9) 0.0145(3) Uani 1 1 d . . . . .
C1 C 0.86987(11) 0.60982(14) 0.40155(9) 0.0163(3) Uani 1 1 d . . . . .
H1 H 0.8065 0.6394 0.4065 0.020 Uiso 1 1 calc R . . . .
C5 C 0.97488(12) 0.46679(14) 0.34934(10) 0.0174(3) Uani 1 1 d . . . . .
H5 H 0.9843 0.3974 0.3172 0.021 Uiso 1 1 calc R . . . .
C2 C 0.94838(11) 0.66893(14) 0.44374(9) 0.0165(3) Uani 1 1 d . . . . .
C17 C 0.75513(12) -0.19367(14) 0.17122(10) 0.0191(3) Uani 1 1 d . . . . .
H17 H 0.7481 -0.2618 0.1365 0.023 Uiso 1 1 calc R . . . .
C3 C 1.04367(12) 0.62559(15) 0.43849(10) 0.0186(3) Uani 1 1 d . . . . .
H3 H 1.0971 0.6651 0.4657 0.022 Uiso 1 1 calc R . . . .
C13 C 0.52965(11) 0.32038(14) 0.11530(9) 0.0159(3) Uani 1 1 d . . . . .
C14 C 0.68414(11) 0.20319(14) 0.15742(10) 0.0159(3) Uani 1 1 d . . . . .
H14A H 0.6939 0.1826 0.0989 0.019 Uiso 1 1 calc R . . . .
H14B H 0.7477 0.2211 0.1856 0.019 Uiso 1 1 calc R . . . .
C4 C 1.05617(12) 0.52130(15) 0.39113(10) 0.0186(3) Uani 1 1 d . . . . .
H4 H 1.1185 0.4880 0.3873 0.022 Uiso 1 1 calc R . . . .
C18 C 0.82922(12) -0.18900(15) 0.23525(10) 0.0194(3) Uani 1 1 d . . . . .
H18 H 0.8716 -0.2548 0.2435 0.023 Uiso 1 1 calc R . . . .
C8 C 0.49963(11) 0.43950(14) 0.12884(10) 0.0162(3) Uani 1 1 d . . . . .
C11 C 0.38396(12) 0.28414(18) 0.03156(11) 0.0248(3) Uani 1 1 d . . . . .
H11 H 0.3430 0.2326 -0.0011 0.030 Uiso 1 1 calc R . . . .
C10 C 0.35437(12) 0.40456(17) 0.04321(11) 0.0246(3) Uani 1 1 d . . . . .
H10 H 0.2950 0.4310 0.0175 0.030 Uiso 1 1 calc R . . . .
C19 C 0.84115(12) -0.08734(15) 0.28736(10) 0.0183(3) Uani 1 1 d . . . . .
H19 H 0.8910 -0.0855 0.3302 0.022 Uiso 1 1 calc R . . . .
C16 C 0.69120(12) -0.09523(14) 0.15933(10) 0.0187(3) Uani 1 1 d . . . . .
H16 H 0.6407 -0.0980 0.1171 0.022 Uiso 1 1 calc R . . . .
C12 C 0.47236(12) 0.23893(16) 0.06708(10) 0.0208(3) Uani 1 1 d . . . . .
H12 H 0.4919 0.1589 0.0590 0.025 Uiso 1 1 calc R . . . .
C7 C 0.56736(12) 0.61845(15) 0.21181(12) 0.0219(3) Uani 1 1 d . . . . .
H7A H 0.5111 0.6282 0.2449 0.033 Uiso 1 1 calc GR . . . .
H7B H 0.5618 0.6723 0.1640 0.033 Uiso 1 1 calc GR . . . .
H7C H 0.6260 0.6375 0.2460 0.033 Uiso 1 1 calc GR . . . .
C9 C 0.41169(12) 0.48558(16) 0.09238(11) 0.0208(3) Uani 1 1 d . . . . .
H9 H 0.3925 0.5657 0.1004 0.025 Uiso 1 1 calc R . . . .
C15 C 0.70293(11) 0.00641(14) 0.21021(10) 0.0154(3) Uani 1 1 d . . . . .
C20 C 0.77808(11) 0.01139(14) 0.27490(10) 0.0162(3) Uani 1 1 d . . . . .
C21 C 0.86368(14) 0.13231(18) 0.38016(12) 0.0282(4) Uani 1 1 d . . . . .
H21A H 0.9239 0.1274 0.3517 0.042 Uiso 1 1 calc GR . . . .
H21B H 0.8628 0.0697 0.4224 0.042 Uiso 1 1 calc GR . . . .
H21C H 0.8593 0.2105 0.4067 0.042 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
I1 Pd1 2.61107(14) . ?
I2 Pd1 2.61058(15) . ?
Pd1 N3 2.1115(13) . ?
Pd1 C6 1.9568(15) . ?
Cl1 C2 1.7274(15) . ?
O1 C14 1.4276(18) . ?
O1 C15 1.3875(18) . ?
O2 C20 1.3595(19) . ?
O2 C21 1.426(2) . ?
N3 C1 1.347(2) . ?
N3 C5 1.343(2) . ?
N2 C6 1.3608(19) . ?
N2 C13 1.4019(19) . ?
N2 C14 1.4407(19) . ?
N1 C6 1.3463(19) . ?
N1 C8 1.393(2) . ?
N1 C7 1.458(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.390(2) . ?
C2 C3 1.389(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(2) . ?
C17 C16 1.395(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(2) . ?
C13 C8 1.393(2) . ?
C13 C12 1.386(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C4 H4 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.392(2) . ?
C8 C9 1.393(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.399(3) . ?
C11 C12 1.389(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.391(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.391(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.381(2) . ?
C12 H12 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9 0.9300 . ?
C15 C20 1.404(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
I2 Pd1 I1 172.220(6) . . ?
N3 Pd1 I1 92.02(3) . . ?
N3 Pd1 I2 92.85(3) . . ?
C6 Pd1 I1 87.72(4) . . ?
C6 Pd1 I2 88.13(4) . . ?
C6 Pd1 N3 173.37(6) . . ?
C15 O1 C14 111.55(11) . . ?
C20 O2 C21 117.36(13) . . ?
C1 N3 Pd1 117.16(10) . . ?
C5 N3 Pd1 123.79(10) . . ?
C5 N3 C1 118.43(13) . . ?
C6 N2 C13 110.00(12) . . ?
C6 N2 C14 124.55(13) . . ?
C13 N2 C14 125.04(13) . . ?
C6 N1 C8 110.43(13) . . ?
C6 N1 C7 126.25(13) . . ?
C8 N1 C7 123.33(13) . . ?
N2 C6 Pd1 128.80(11) . . ?
N1 C6 Pd1 124.20(11) . . ?
N1 C6 N2 107.00(13) . . ?
N3 C1 H1 119.2 . . ?
N3 C1 C2 121.60(14) . . ?
C2 C1 H1 119.2 . . ?
N3 C5 H5 118.8 . . ?
N3 C5 C4 122.48(14) . . ?
C4 C5 H5 118.8 . . ?
C1 C2 Cl1 118.45(12) . . ?
C1 C2 C3 120.39(14) . . ?
C3 C2 Cl1 121.14(12) . . ?
C18 C17 H17 120.3 . . ?
C18 C17 C16 119.37(15) . . ?
C16 C17 H17 120.3 . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.49(14) . . ?
C4 C3 H3 121.3 . . ?
C8 C13 N2 105.90(13) . . ?
C12 C13 N2 131.94(15) . . ?
C12 C13 C8 122.12(14) . . ?
O1 C14 N2 108.13(12) . . ?
O1 C14 H14A 110.1 . . ?
O1 C14 H14B 110.1 . . ?
N2 C14 H14A 110.1 . . ?
N2 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.57(15) . . ?
C3 C4 H4 120.2 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.06(15) . . ?
C19 C18 H18 119.5 . . ?
C13 C8 N1 106.67(13) . . ?
C13 C8 C9 122.10(15) . . ?
C9 C8 N1 131.23(15) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C12 C11 C10 122.32(16) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 121.55(16) . . ?
C9 C10 H10 119.2 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.58(15) . . ?
C20 C19 H19 120.2 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.01(15) . . ?
C15 C16 H16 120.0 . . ?
C13 C12 C11 115.89(16) . . ?
C13 C12 H12 122.1 . . ?
C11 C12 H12 122.1 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C9 H9 122.0 . . ?
C10 C9 C8 115.98(16) . . ?
C10 C9 H9 122.0 . . ?
O1 C15 C20 119.45(14) . . ?
C16 C15 O1 119.87(14) . . ?
C16 C15 C20 120.67(14) . . ?
O2 C20 C19 125.70(14) . . ?
O2 C20 C15 114.98(14) . . ?
C19 C20 C15 119.31(14) . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_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_shelxt_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1905413'
loop_
_audit_author_name
_audit_author_address
'Michaele Hardie'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(I), 2(C16 H17 N2 O2)'
_chemical_formula_sum            'C32 H34 I2 N4 O4'
_chemical_formula_weight         792.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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 -0.4620 1.7350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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                   9.81010(10)
_cell_length_b                   11.69940(10)
_cell_length_c                   14.63640(10)
_cell_angle_alpha                83.3170(10)
_cell_angle_beta                 83.0190(10)
_cell_angle_gamma                74.0510(10)
_cell_volume                     1597.15(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18350
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.253
_cell_measurement_theta_min      1.360
_shelx_estimated_absorpt_T_max   0.767
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    1.863
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9888
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 7.0.027: AIMLESS, version 0.5.31 : 12/12/16
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22265
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         26.206
_diffrn_reflns_theta_min         1.761
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6447
_reflns_number_total             6966
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.770
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.056
_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)+(0.0473P)²+1.5465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0861
_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 Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C011(H01A,H01B,H01C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.24972(2) 0.88150(2) 0.48199(2) 0.02735(7) Uani 1 1 d . . . . .
I2 I 0.84933(2) 0.26211(2) 0.08738(2) 0.02650(7) Uani 1 1 d . . . . .
O1 O 0.33655(19) 0.14020(16) 0.29580(12) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.4941(2) 0.29720(17) 0.30593(14) 0.0301(4) Uani 1 1 d . . . . .
N1 N 0.5301(2) 0.0076(2) 0.21553(15) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.6593(2) -0.02907(19) 0.08423(14) 0.0223(4) Uani 1 1 d . . . . .
C1 C 0.7676(3) -0.0246(3) 0.00589(19) 0.0269(6) Uani 1 1 d . . . . .
H1A H 0.8326 -0.1022 0.0015 0.040 Uiso 1 1 calc GR . . . .
H1B H 0.8189 0.0315 0.0153 0.040 Uiso 1 1 calc GR . . . .
H1C H 0.7220 0.0000 -0.0502 0.040 Uiso 1 1 calc GR . . . .
C2 C 0.6327(3) 0.0363(2) 0.15531(17) 0.0232(5) Uani 1 1 d . . . . .
H2 H 0.6786 0.0940 0.1626 0.028 Uiso 1 1 calc R . . . .
C3 C 0.5702(3) -0.1060(2) 0.09717(18) 0.0227(5) Uani 1 1 d . . . . .
C4 C 0.5569(3) -0.1922(2) 0.04297(19) 0.0266(5) Uani 1 1 d . . . . .
H4 H 0.6107 -0.2065 -0.0134 0.032 Uiso 1 1 calc R . . . .
C5 C 0.4587(3) -0.2550(3) 0.0782(2) 0.0307(6) Uani 1 1 d . . . . .
H5 H 0.4453 -0.3128 0.0442 0.037 Uiso 1 1 calc R . . . .
C6 C 0.3786(3) -0.2341(2) 0.1640(2) 0.0292(6) Uani 1 1 d . . . . .
H6 H 0.3155 -0.2798 0.1857 0.035 Uiso 1 1 calc R . . . .
C7 C 0.3906(3) -0.1476(2) 0.21719(19) 0.0256(5) Uani 1 1 d . . . . .
H7 H 0.3367 -0.1332 0.2735 0.031 Uiso 1 1 calc R . . . .
C8 C 0.4889(3) -0.0831(2) 0.18104(17) 0.0210(5) Uani 1 1 d . . . . .
C9 C 0.4738(3) 0.0602(2) 0.30216(17) 0.0236(5) Uani 1 1 d . . . . .
H9A H 0.4683 -0.0028 0.3507 0.028 Uiso 1 1 calc R . . . .
H9B H 0.5382 0.1026 0.3187 0.028 Uiso 1 1 calc R . . . .
C10 C 0.3244(3) 0.2421(2) 0.23384(17) 0.0218(5) Uani 1 1 d . . . . .
C11 C 0.2208(3) 0.2654(2) 0.17311(18) 0.0265(5) Uani 1 1 d . . . . .
H11 H 0.1672 0.2114 0.1717 0.032 Uiso 1 1 calc R . . . .
C12 C 0.1966(3) 0.3697(3) 0.11391(19) 0.0306(6) Uani 1 1 d . . . . .
H12 H 0.1251 0.3867 0.0742 0.037 Uiso 1 1 calc R . . . .
C13 C 0.2795(3) 0.4479(3) 0.1145(2) 0.0347(6) Uani 1 1 d . . . . .
H13 H 0.2657 0.5163 0.0736 0.042 Uiso 1 1 calc R . . . .
C14 C 0.3831(3) 0.4252(3) 0.1757(2) 0.0324(6) Uani 1 1 d . . . . .
H14 H 0.4391 0.4778 0.1752 0.039 Uiso 1 1 calc R . . . .
C15 C 0.4036(3) 0.3238(2) 0.23778(18) 0.0248(5) Uani 1 1 d . . . . .
C16 C 0.5762(3) 0.3780(3) 0.3125(2) 0.0332(6) Uani 1 1 d . . . . .
H16A H 0.6411 0.3788 0.2579 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.6290 0.3533 0.3657 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.5142 0.4566 0.3183 0.050 Uiso 1 1 calc GR . . . .
O3 O 0.3210(2) 0.20514(18) 0.63215(13) 0.0336(5) Uani 1 1 d . . . . .
O4 O 0.2347(2) 0.34355(19) 0.76350(16) 0.0390(5) Uani 1 1 d . . . . .
N3 N 0.2208(2) 0.25184(18) 0.49016(14) 0.0214(4) Uani 1 1 d . . . . .
N4 N 0.0493(2) 0.31754(19) 0.40028(15) 0.0219(4) Uani 1 1 d . . . . .
C011 C -0.0675(3) 0.3224(3) 0.34482(19) 0.0294(6) Uani 1 1 d . . . . .
H01A H -0.0345 0.3280 0.2804 0.044 Uiso 1 1 calc GR . . . .
H01B H -0.1448 0.3910 0.3578 0.044 Uiso 1 1 calc GR . . . .
H01C H -0.0996 0.2515 0.3600 0.044 Uiso 1 1 calc GR . . . .
C17 C 0.1194(3) 0.2239(2) 0.45073(17) 0.0232(5) Uani 1 1 d . . . . .
H17 H 0.1011 0.1493 0.4578 0.028 Uiso 1 1 calc R . . . .
C18 C 0.2156(3) 0.3713(2) 0.46357(17) 0.0224(5) Uani 1 1 d . . . . .
C19 C 0.1062(3) 0.4134(2) 0.40615(17) 0.0220(5) Uani 1 1 d . . . . .
C20 C 0.0705(3) 0.5311(2) 0.36727(18) 0.0291(6) Uani 1 1 d . . . . .
H20 H -0.0032 0.5593 0.3292 0.035 Uiso 1 1 calc R . . . .
C21 C 0.1497(3) 0.6033(3) 0.3881(2) 0.0324(6) Uani 1 1 d . . . . .
H21 H 0.1291 0.6824 0.3635 0.039 Uiso 1 1 calc R . . . .
C22 C 0.2615(3) 0.5603(3) 0.4456(2) 0.0337(6) Uani 1 1 d . . . . .
H22 H 0.3135 0.6117 0.4574 0.040 Uiso 1 1 calc R . . . .
C23 C 0.2962(3) 0.4436(2) 0.48518(19) 0.0280(5) Uani 1 1 d . . . . .
H23 H 0.3691 0.4155 0.5239 0.034 Uiso 1 1 calc R . . . .
C24 C 0.3300(3) 0.1696(2) 0.54331(17) 0.0227(5) Uani 1 1 d . . . . .
H24A H 0.3175 0.0897 0.5472 0.027 Uiso 1 1 calc R . . . .
H24B H 0.4235 0.1679 0.5121 0.027 Uiso 1 1 calc R . . . .
C25 C 0.2000(3) 0.1841(3) 0.6950(2) 0.0352(7) Uani 1 1 d . . . . .
C26 C 0.1392(3) 0.0943(2) 0.68702(18) 0.0253(5) Uani 1 1 d . . . . .
H26 H 0.1709 0.0464 0.6382 0.030 Uiso 1 1 calc R . . . .
C27 C 0.0299(4) 0.0740(4) 0.7517(3) 0.0508(9) Uani 1 1 d . . . . .
H27 H -0.0152 0.0152 0.7461 0.061 Uiso 1 1 calc R . . . .
C28 C -0.0101(4) 0.1481(4) 0.8277(2) 0.0461(8) Uani 1 1 d . . . . .
H28 H -0.0791 0.1357 0.8745 0.055 Uiso 1 1 calc R . . . .
C29 C 0.0556(3) 0.2381(3) 0.8301(2) 0.0375(7) Uani 1 1 d . . . . .
H29 H 0.0256 0.2885 0.8774 0.045 Uiso 1 1 calc R . . . .
C30 C 0.1620(3) 0.2560(3) 0.7664(2) 0.0366(7) Uani 1 1 d . . . . .
C31 C 0.1886(4) 0.4174(3) 0.8374(2) 0.0476(9) Uani 1 1 d . . . . .
H31A H 0.2396 0.4775 0.8306 0.071 Uiso 1 1 calc GR . . . .
H31B H 0.2064 0.3698 0.8949 0.071 Uiso 1 1 calc GR . . . .
H31C H 0.0884 0.4548 0.8370 0.071 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.420(3) . ?
O1 C10 1.398(3) . ?
O2 C15 1.368(3) . ?
O2 C16 1.418(3) . ?
N1 C2 1.344(3) . ?
N1 C8 1.398(3) . ?
N1 C9 1.455(3) . ?
N2 C1 1.472(3) . ?
N2 C2 1.321(3) . ?
N2 C3 1.400(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2 0.9300 . ?
C3 C4 1.396(4) . ?
C3 C8 1.391(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.408(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.401(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.381(4) . ?
C10 C15 1.397(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O3 C24 1.396(3) . ?
O3 C25 1.469(4) . ?
O4 C30 1.394(4) . ?
O4 C31 1.416(4) . ?
N3 C17 1.338(3) . ?
N3 C18 1.395(3) . ?
N3 C24 1.463(3) . ?
N4 C011 1.468(3) . ?
N4 C17 1.319(3) . ?
N4 C19 1.397(3) . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C17 H17 0.9300 . ?
C18 C19 1.391(4) . ?
C18 C23 1.390(4) . ?
C19 C20 1.394(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.410(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.365(4) . ?
C25 C30 1.369(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.441(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.357(4) . ?
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
C10 O1 C9 117.85(19) . . ?
C15 O2 C16 117.4(2) . . ?
C2 N1 C8 107.9(2) . . ?
C2 N1 C9 125.9(2) . . ?
C8 N1 C9 126.1(2) . . ?
C2 N2 C1 125.7(2) . . ?
C2 N2 C3 108.6(2) . . ?
C3 N2 C1 125.6(2) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2 124.8 . . ?
N2 C2 N1 110.4(2) . . ?
N2 C2 H2 124.8 . . ?
N2 C3 C4 131.2(2) . . ?
C8 C3 N2 106.4(2) . . ?
C8 C3 C4 122.4(2) . . ?
C3 C4 H4 122.1 . . ?
C5 C4 C3 115.9(2) . . ?
C5 C4 H4 122.1 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.9(3) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.1(3) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 122.0 . . ?
C6 C7 C8 115.9(3) . . ?
C8 C7 H7 122.0 . . ?
N1 C8 C3 106.7(2) . . ?
N1 C8 C7 131.6(2) . . ?
C3 C8 C7 121.7(2) . . ?
O1 C9 N1 111.6(2) . . ?
O1 C9 H9A 109.3 . . ?
O1 C9 H9B 109.3 . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 O1 117.2(2) . . ?
C11 C10 C15 120.4(2) . . ?
C15 C10 O1 122.1(2) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
O2 C15 C10 115.6(2) . . ?
O2 C15 C14 125.3(2) . . ?
C10 C15 C14 119.1(2) . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 O3 C25 115.4(2) . . ?
C30 O4 C31 113.2(3) . . ?
C17 N3 C18 108.4(2) . . ?
C17 N3 C24 126.6(2) . . ?
C18 N3 C24 124.7(2) . . ?
C17 N4 C011 126.7(2) . . ?
C17 N4 C19 108.9(2) . . ?
C19 N4 C011 124.5(2) . . ?
N4 C011 H01A 109.5 . . ?
N4 C011 H01B 109.5 . . ?
N4 C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
N3 C17 H17 125.0 . . ?
N4 C17 N3 110.0(2) . . ?
N4 C17 H17 125.0 . . ?
N3 C18 C19 106.4(2) . . ?
N3 C18 C23 131.5(2) . . ?
C23 C18 C19 122.1(2) . . ?
C18 C19 N4 106.3(2) . . ?
C18 C19 C20 121.8(2) . . ?
C20 C19 N4 131.9(2) . . ?
C19 C20 H20 121.7 . . ?
C21 C20 C19 116.6(3) . . ?
C21 C20 H20 121.7 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.7(3) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.9(3) . . ?
C23 C22 H22 119.1 . . ?
C18 C23 H23 122.0 . . ?
C22 C23 C18 116.0(3) . . ?
C22 C23 H23 122.0 . . ?
O3 C24 N3 110.5(2) . . ?
O3 C24 H24A 109.6 . . ?
O3 C24 H24B 109.6 . . ?
N3 C24 H24A 109.6 . . ?
N3 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 O3 122.6(3) . . ?
C26 C25 C30 123.2(3) . . ?
C30 C25 O3 113.9(3) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 121.5 . . ?
C26 C27 C28 117.0(3) . . ?
C28 C27 H27 121.5 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 118.9(3) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 118.5 . . ?
C30 C29 C28 122.9(3) . . ?
C30 C29 H29 118.5 . . ?
C25 C30 O4 115.6(3) . . ?
C29 C30 O4 126.9(3) . . ?
C29 C30 C25 117.5(3) . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_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_jf5-653
_database_code_depnum_ccdc_archive 'CCDC 1905411'
loop_
_audit_author_name
_audit_author_address
'Michaele Hardie'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
tris-(3-chloropyridyl)(methyl(cyclotriguaiacylenyl)methylbenzimidazol-2-ylidene)palladium(II) iodide dioxane clathrate
;
_chemical_formula_moiety         '2(C66 H59 Cl3 I6 N9 O6 Pd3), 5.5(C4 H8 O2)'
_chemical_formula_sum            'C154 H162 Cl6 I12 N18 O23 Pd6'
_chemical_formula_weight         5006.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C313 H334 Cl12 I24 N36 O48 Pd12 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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      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                   18.4409(5)
_cell_length_b                   21.9443(8)
_cell_length_c                   23.7505(8)
_cell_angle_alpha                99.360(3)
_cell_angle_beta                 97.234(3)
_cell_angle_gamma                103.156(3)
_cell_volume                     9100.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14205
_cell_measurement_temperature    120.1(4)
_cell_measurement_theta_max      73.4570
_cell_measurement_theta_min      3.4050
_shelx_estimated_absorpt_T_max   0.406
_shelx_estimated_absorpt_T_min   0.308
_exptl_absorpt_coefficient_mu    22.001
_exptl_absorpt_correction_T_max  0.539
_exptl_absorpt_correction_T_min  0.386
_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            ?
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4820
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 -4 7 0.0429
-11 8 3 0.0198
-6 11 -9 0.0073
3 7 10 0.0213
-6 3 14 0.0411
5 8 7 0.0164
0 -7 -11 0.0183
-5 -11 5 0.0479
11 -7 -1 0.0469
4 3 12 0.0271
-4 6 -13 0.0052
1 -6 -13 0.0197
3 -13 8 0.0460
10 5 -5 0.0131

_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
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
-9.9996 -3.9995 6.9998 0.1327 -0.4153 -0.8999
-10.9996 8.0005 2.9992 -0.5531 0.0925 -0.8275
-5.9991 11.0003 -9.0005 -0.4125 0.8173 -0.3866
2.9988 6.9996 9.9994 -0.8305 -0.4510 0.3849
-6.0007 3.0001 13.9993 -0.6090 -0.6997 -0.4369
4.9988 7.9995 6.9994 -0.8189 -0.2703 0.5634
0.0011 -6.9998 -10.9993 0.8374 0.4848 -0.1289
-4.9997 -10.9997 5.0004 0.6358 -0.4951 -0.5730
10.9994 -7.0005 -0.9993 0.4195 -0.1868 0.8471
3.9986 2.9996 11.9996 -0.6292 -0.6645 0.4201
-4.0036 6.0564 -13.0365 0.0410 0.9262 -0.2954
1.0011 -5.9998 -12.9993 0.8251 0.6154 -0.0340
2.9995 -13.0001 8.0006 0.6078 -0.7792 0.0969
9.9994 4.9994 -4.9999 -0.2663 0.3211 0.9195

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.1323
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            71312
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.228
_diffrn_reflns_theta_min         3.116
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.1(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -11.00   1.00   16.50    --  -38.50 -65.00 -94.47   91
  2  ω    -59.00  31.00   1.00   16.50    --  -38.50  37.00-180.00   90
  3  ω   -107.00 -12.00   1.00   16.50    --  -38.50 -64.00  23.41   95
  4  ω     38.00  66.00   1.00   16.50    --   42.71  37.00  30.00   28
  5  ω      9.00  70.00   1.00   16.50    --   42.71 -65.00 110.38   61
  6  ω      0.00  70.00   1.00   16.50    --   42.71 -64.00 -27.67   70
  7  ω     -5.00  70.00   1.00   16.50    --   42.71 -65.00-170.78   75
  8  ω     36.00 108.00   1.00   66.00    --  104.98 -65.00 -28.03   72
  9  ω     63.00  98.00   1.00   66.00    --  104.98 -64.00  29.59   35
 10  ω     61.00  99.00   1.00   66.00    --  104.98 -65.00 -71.35   38
 11  ω     38.00 100.00   1.00   66.00    --  104.98 -65.00 162.78   62
 12  ω     84.00 143.00   1.00   66.00    --  104.98  30.00-120.00   59
 13  ω     62.00 106.00   1.00   66.00    --  104.98 -65.00-166.51   44
 14  ω     65.00 166.00   1.00   66.00    --  104.98  15.00-180.00  101
 15  ω     65.00  96.00   1.00   66.00    --  104.98 -65.00 106.51   31
 16  ω     32.00 126.00   1.00   66.00    --  104.98 -30.00-150.00   94
 17  ω     66.00  96.00   1.00   66.00    --  104.98 -65.00-116.75   30
 18  ω     33.00 107.00   1.00   66.00    --  104.98 -30.00 -30.00   74
 19  ω     44.00  92.00   1.00   66.00    --  104.98 -65.00 134.76   48
 20  ω    140.00 175.00   1.00   66.00    --  104.98  45.00-120.00   35
 21  ω     68.00 117.00   1.00   66.00    --  104.98 -64.00  53.65   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0085115000
_diffrn_orient_matrix_UB_12      -0.0686741000
_diffrn_orient_matrix_UB_13      -0.0324330000
_diffrn_orient_matrix_UB_21      -0.0081208000
_diffrn_orient_matrix_UB_22      0.0222289000
_diffrn_orient_matrix_UB_23      -0.0582265000
_diffrn_orient_matrix_UB_31      0.0862549000
_diffrn_orient_matrix_UB_32      0.0141310000
_diffrn_orient_matrix_UB_33      0.0027352000
_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                18012
_reflns_number_total             34313
_reflns_odcompleteness_completeness 96.56
_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    ?
_refine_diff_density_max         2.821
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.193
_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     1931
_refine_ls_number_reflns         34313
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0805
_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)+(0.0936P)²+39.5615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2330
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-C55
 1.74 with sigma of 0.01
 Cl3-C58
 1.74 with sigma of 0.01
 C168-O25 = C167-O25
 1.46 with sigma of 0.01
 C159-C158 = O27-C159 = O27-C162 = C162-C161 = N4-C45 = O26-C158 = O26-C161
 1.45 with sigma of 0.02
 C153-C150 = O19-C150 = O19-C151 = C152-C151 = O20-C152 = O20-C153
 1.45 with sigma of 0.02
 C164-O24
 1.45 with sigma of 0.02
 O24-C165
 1.45 with sigma of 0.02
 C165-C166
 1.45 with sigma of 0.02
 C166-O23
 1.45 with sigma of 0.02
 O23-C163
 1.45 with sigma of 0.02
 C164-C163
 1.45 with sigma of 0.02
 O21-C155 = O21-C156 = C157-C156 = O22-C157 = C154-O22 = C154-C155
 1.45 with sigma of 0.02
 C53-Cl2
 2.69 with sigma of 0.02
 C57-Cl2
 2.69 with sigma of 0.02
 Cl3-C56
 2.69 with sigma of 0.02
 C61-Cl3
 2.69 with sigma of 0.02
 C158-O27
 2.37 with sigma of 0.04
 C159-C162
 2.37 with sigma of 0.04
 O27-C161
 2.37 with sigma of 0.04
 C162-O26
 2.37 with sigma of 0.04
 C161-C158
 2.37 with sigma of 0.04
 O26-C159
 2.37 with sigma of 0.04
 C154-C157
 2.37 with sigma of 0.04
 C154-O21
 2.37 with sigma of 0.04
 C155-C156
 2.37 with sigma of 0.04
 O21-C157
 2.37 with sigma of 0.04
 C153-O19
 2.37 with sigma of 0.04
 C150-C151
 2.37 with sigma of 0.04
 O19-C152
 2.37 with sigma of 0.04
 C151-O20
 2.37 with sigma of 0.04
 C152-C153
 2.37 with sigma of 0.04
 O20-C150
 2.37 with sigma of 0.04
 C164-C165
 2.37 with sigma of 0.04
 O24-C166
 2.37 with sigma of 0.04
 C166-C163
 2.37 with sigma of 0.04
 O23-C164
 2.37 with sigma of 0.04
 C163-O24
 2.37 with sigma of 0.04
 C165-O23
 2.37 with sigma of 0.04
 C156-O22
 2.37 with sigma of 0.04
 O22-C155
 2.37 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uiso(C165) = Uiso(C166) = Uiso(O23) = Uiso(C163) = Uiso(C164) = Uiso(O24)
Uiso(C162) = Uiso(O27) = Uiso(C159) = Uiso(C158) = Uiso(O26) = Uiso(C161)
4. Others
 Fixed Sof: Cl3(0.5) Cl2(0.5) C53(0.5) H53(0.5) C55(0.5) C57(0.5) H57(0.5)
 C59(0.5) H59(0.5) C60(0.5) H60(0.5) N7(0.5) C54(0.5) H54(0.5) C56(0.5)
 H56(0.5) C58(0.5) C61(0.5) H61(0.5) N6(0.5) C52(0.5) H52(0.5) O27(0.5)
 O26(0.5) C158(0.5) H15A(0.5) H15B(0.5) C161(0.5) H16D(0.5) H16E(0.5) C159(0.5)
 H15C(0.5) H15D(0.5) C162(0.5) H16F(0.5) H16G(0.5) C155(0.5) H15E(0.5)
 H15F(0.5) C156(0.5) H15G(0.5) H15H(0.5) O21(0.5) C157(0.5) H15I(0.5) H15J(0.5)
 O22(0.5) C154(0.5) H15K(0.5) H15L(0.5) O24(0.5) C152(0.5) H15M(0.5) H15N(0.5)
 C153(0.5) H15O(0.5) H15P(0.5) O19(0.5) O23(0.5) C151(0.5) H15Q(0.5) H15R(0.5)
 C164(0.5) H16H(0.5) H16I(0.5) O20(0.5) C163(0.5) H16J(0.5) H16K(0.5) C166(0.5)
 H16L(0.5) H16M(0.5) C150(0.5) H15S(0.5) H15T(0.5) C165(0.5) H16N(0.5) H16O(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C9(H9A,H9B), C17(H17A,H17B), C109(H10A,H10B), C92(H92A,H92B),
 C20(H20A,H20B), C78(H78A,H78B), C28(H28A,H28B), C85(H85A,H85B), C94(H94A,H94B),
  C139(H13A,H13B), C142(H14M,H14N), C70(H70A,H70B), C143(H14O,H14P), C148(H14A,
 H14B), C145(H14Q,H14R), C144(H14S,H14T), C149(H14C,H14D), C140(H14I,H14J),
 C146(H14E,H14F), C141(H14K,H14L), C147(H14G,H14H), C138(H13C,H13D), C168(H16P,
 H16Q), C167(H16R,H16S), C158(H15A,H15B), C161(H16D,H16E), C159(H15C,H15D),
 C162(H16F,H16G), C155(H15E,H15F), C156(H15G,H15H), C157(H15I,H15J), C154(H15K,
 H15L), C152(H15M,H15N), C153(H15O,H15P), C151(H15Q,H15R), C164(H16H,H16I),
 C163(H16J,H16K), C166(H16L,H16M), C150(H15S,H15T), C165(H16N,H16O)
5.b Aromatic/amide H refined with riding coordinates:
 C137(H137), C118(H118), C5(H5), C132(H132), C128(H128), C4(H4), C24(H24),
 C12(H12), C15(H15), C113(H113), C129(H129), C90(H90), C7(H7), C136(H136),
 C38(H38), C87(H87), C122(H122), C6(H6), C80(H80), C41(H41), C48(H48),
 C135(H135), C133(H133), C46(H46), C42(H42), C120(H120), C123(H123), C49(H49),
 C27(H27), C116(H116), C75(H75), C72(H72), C83(H83), C114(H114), C130(H130),
 C68(H68), C119(H119), C125(H125), C67(H67), C126(H126), C47(H47), C98(H98),
 C35(H35), C32(H32), C127(H127), C66(H66), C99(H99), C65(H65), C101(H101),
 C104(H104), C100(H100), C33(H33), C106(H106), C34(H34), C103(H103), C102(H102),
  C53(H53), C57(H57), C59(H59), C60(H60), C54(H54), C56(H56), C61(H61), C52(H52)
5.c Fitted hexagon refined as free rotating group:
 C53(C55,C57,C59,C60,N7), C54(C56,C58,C61,N6,C52)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C111(H11A,H11B,H11C), C93(H93A,H93B,H93C), C2(H2A,H2B,
 H2C), C77(H77A,H77B,H77C), C51(H51A,H51B,H51C), C108(H10C,H10D,H10E), C37(H37A,
 H37B,H37C), C44(H44A,H44B,H44C), C30(H30A,H30B,H30C), C63(H63A,H63B,H63C),
 C96(H96A,H96B,H96C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I2 I 0.73118(5) 0.91776(4) 0.25638(4) 0.0398(2) Uani 1 1 d . . . . .
I11 I -0.13776(6) 0.12436(5) 0.27643(4) 0.0418(2) Uani 1 1 d . . . . .
I1 I 0.56401(6) 1.07085(5) 0.31599(4) 0.0466(2) Uani 1 1 d . . . . .
Pd1 Pd 0.64979(6) 0.99765(5) 0.28362(4) 0.0339(2) Uani 1 1 d . . . . .
Pd6 Pd -0.04472(7) 0.05190(5) 0.28904(5) 0.0419(3) Uani 1 1 d . . . . .
I8 I 0.26622(7) 0.10999(6) 0.03490(5) 0.0591(3) Uani 1 1 d . . . . .
Pd3 Pd 0.19912(7) 0.74141(5) 0.37593(5) 0.0435(3) Uani 1 1 d . . . . .
I5 I 0.14924(7) 0.82420(5) 0.32539(6) 0.0612(3) Uani 1 1 d . . . . .
I6 I 0.23829(7) 0.64836(5) 0.41645(5) 0.0624(3) Uani 1 1 d . . . . .
I3 I 0.23546(7) 0.87804(7) 0.01069(5) 0.0630(3) Uani 1 1 d . . . . .
I12 I 0.05372(7) -0.01273(6) 0.30729(5) 0.0638(3) Uani 1 1 d . . . . .
I10 I 0.46602(7) 0.22422(6) 0.39385(6) 0.0638(3) Uani 1 1 d . . . . .
Pd4 Pd 0.27727(8) 0.22888(6) 0.02554(6) 0.0539(3) Uani 1 1 d . . . . .
Pd2 Pd 0.21675(8) 0.75582(8) -0.02954(6) 0.0602(4) Uani 1 1 d . . . . .
Pd5 Pd 0.42726(7) 0.32311(7) 0.44676(7) 0.0586(3) Uani 1 1 d . . . . .
I7 I 0.28201(9) 0.34250(7) 0.00640(7) 0.0817(4) Uani 1 1 d . . . . .
I9 I 0.39855(8) 0.42586(7) 0.49888(8) 0.0880(5) Uani 1 1 d . . . . .
I4 I 0.20519(11) 0.63873(8) -0.07756(7) 0.0984(5) Uani 1 1 d . . . . .
Cl4 Cl 0.4506(2) 0.95583(18) 0.39463(18) 0.0523(10) Uani 1 1 d . . . . .
Cl1 Cl 0.4449(2) 0.9620(2) 0.07461(17) 0.0568(10) Uani 1 1 d . . . . .
Cl7 Cl 0.0816(3) 0.0396(2) 0.0834(2) 0.0680(13) Uani 1 1 d . . . . .
Cl5 Cl 0.4381(3) 0.2510(3) 0.2486(2) 0.0802(15) Uani 1 1 d . . . . .
Cl6 Cl 0.1749(3) 0.1111(3) 0.4221(3) 0.0837(16) Uani 1 1 d . . . . .
O3 O 0.6238(5) 0.8324(4) 0.3544(4) 0.038(2) Uani 1 1 d . . . . .
O4 O 0.5162(6) 0.7722(5) 0.4059(4) 0.045(3) Uani 1 1 d . . . . .
N1 N 0.6327(7) 0.9384(5) 0.3865(5) 0.034(3) Uani 1 1 d . . . . .
O6 O 0.1581(7) 0.5776(5) 0.1273(5) 0.052(3) Uani 1 1 d . . . . .
O5 O 0.1859(6) 0.5947(5) 0.2456(4) 0.046(3) Uani 1 1 d . . . . .
N2 N 0.7139(6) 1.0311(5) 0.4094(4) 0.031(2) Uani 1 1 d . . . . .
O10 O 0.3960(6) 0.4516(5) 0.3376(5) 0.053(3) Uani 1 1 d . . . . .
O12 O -0.0016(6) 0.2354(5) 0.3993(5) 0.042(2) Uani 1 1 d . . . . .
N17 N -0.0668(7) 0.0384(6) 0.4087(5) 0.040(3) Uani 1 1 d . . . . .
O1 O 0.4252(6) 0.7325(6) 0.0019(5) 0.052(3) Uani 1 1 d . . . . .
O8 O 0.0735(7) 0.2594(5) 0.0552(5) 0.053(3) Uani 1 1 d . . . . .
O9 O 0.3814(6) 0.4311(5) 0.2209(6) 0.056(3) Uani 1 1 d . . . . .
N10 N 0.2968(8) 0.8108(6) 0.4225(5) 0.046(3) Uani 1 1 d . . . . .
N18 N 0.0021(8) 0.1336(7) 0.4080(6) 0.049(3) Uani 1 1 d . . . . .
O11 O 0.1188(7) 0.3163(6) 0.4706(5) 0.056(3) Uani 1 1 d . . . . .
O2 O 0.5554(7) 0.8089(6) 0.0647(5) 0.061(3) Uani 1 1 d . . . . .
N19 N -0.0525(8) 0.0239(6) 0.1987(5) 0.047(3) Uani 1 1 d . . . . .
O7 O -0.0322(6) 0.1891(6) 0.1049(5) 0.055(3) Uani 1 1 d . . . . .
O18 O 0.1764(9) 1.2120(7) 0.3108(6) 0.082(4) Uani 1 1 d . . . . .
N3 N 0.6254(7) 1.0065(6) 0.1960(5) 0.042(3) Uani 1 1 d . . . . .
N5 N 0.3737(8) 0.8006(7) -0.0413(5) 0.052(3) Uani 1 1 d . . . . .
C10 C 0.5808(8) 0.7729(7) 0.3274(5) 0.033(3) Uani 1 1 d . . . . .
C1 C 0.6689(7) 0.9894(6) 0.3652(6) 0.029(3) Uani 1 1 d . . . . .
N8 N 0.0460(8) 0.6549(6) 0.3547(6) 0.050(3) Uani 1 1 d . . . . .
C137 C 0.3171(9) 0.8127(7) 0.4801(7) 0.043(4) Uani 1 1 d . . . . .
H137 H 0.2883 0.7823 0.4982 0.052 Uiso 1 1 calc R . . . .
O14 O 0.3419(9) 0.7941(7) 0.1523(5) 0.077(4) Uani 1 1 d . . . . .
N9 N 0.0993(7) 0.6442(6) 0.2794(6) 0.049(3) Uani 1 1 d . . . . .
C3 C 0.7050(8) 1.0075(7) 0.4610(6) 0.033(3) Uani 1 1 d . . . . .
C8 C 0.6537(8) 0.9508(7) 0.4467(6) 0.034(3) Uani 1 1 d . . . . .
N15 N 0.5750(9) 0.4007(7) 0.4324(7) 0.064(4) Uani 1 1 d . . . . .
C118 C -0.1211(9) -0.0063(7) 0.1658(6) 0.045(4) Uani 1 1 d . . . . .
H118 H -0.1635 -0.0165 0.1847 0.054 Uiso 1 1 calc R . . . .
C40 C 0.4591(9) 0.7143(8) 0.0500(6) 0.044(4) Uani 1 1 d . . . . .
C18 C 0.3736(10) 0.5833(7) 0.2143(6) 0.042(4) Uani 1 1 d . . . . .
C23 C 0.5712(8) 0.6520(7) 0.1917(6) 0.041(3) Uani 1 1 d . . . . .
H23A H 0.5573 0.6049 0.1865 0.049 Uiso 1 1 calc R . . . .
H23B H 0.6264 0.6660 0.1926 0.049 Uiso 1 1 calc R . . . .
N4 N 0.3008(8) 0.7915(8) -0.1242(6) 0.061(4) Uani 1 1 d D . . . .
C5 C 0.7176(9) 1.0020(7) 0.5594(6) 0.038(3) Uani 1 1 d . . . . .
H5 H 0.7382 1.0191 0.5991 0.046 Uiso 1 1 calc R . . . .
C76 C 0.0007(9) 0.2503(7) 0.1331(7) 0.043(4) Uani 1 1 d . . . . .
N13 N 0.3802(10) 0.2598(8) 0.0853(7) 0.067(4) Uani 1 1 d . . . . .
O13 O 0.4089(9) 0.8297(7) 0.2700(6) 0.075(4) Uani 1 1 d . . . . .
N14 N 0.4868(8) 0.4003(6) 0.3637(6) 0.055(4) Uani 1 1 d . . . . .
C11 C 0.5233(9) 0.7394(7) 0.3549(6) 0.039(3) Uani 1 1 d . . . . .
N11 N 0.1598(9) 0.1861(8) -0.0832(6) 0.064(4) Uani 1 1 d . . . . .
C132 C 0.5548(9) 0.9899(7) 0.1681(6) 0.038(3) Uani 1 1 d . . . . .
H132 H 0.5146 0.9771 0.1885 0.046 Uiso 1 1 calc R . . . .
C9 C 0.5831(8) 0.8806(6) 0.3538(6) 0.036(3) Uani 1 1 d . . . . .
H9A H 0.5677 0.8852 0.3136 0.043 Uiso 1 1 calc R . . . .
H9B H 0.5372 0.8692 0.3714 0.043 Uiso 1 1 calc R . . . .
C128 C 0.6806(9) 1.0297(7) 0.1682(6) 0.039(3) Uani 1 1 d . . . . .
H128 H 0.7309 1.0439 0.1889 0.046 Uiso 1 1 calc R . . . .
O17 O 0.2129(10) 1.2291(8) 0.2031(8) 0.099(6) Uani 1 1 d . . . . .
C4 C 0.7405(9) 1.0352(7) 0.5197(6) 0.039(3) Uani 1 1 d . . . . .
H4 H 0.7779 1.0747 0.5297 0.047 Uiso 1 1 calc R . . . .
C117 C -0.0045(9) 0.1309(8) 0.4649(6) 0.044(4) Uani 1 1 d . . . . .
C24 C 0.3134(10) 0.5925(6) 0.2438(6) 0.044(4) Uani 1 1 d . . . . .
H24 H 0.3211 0.5995 0.2848 0.052 Uiso 1 1 calc R . . . .
C12 C 0.4853(10) 0.6781(8) 0.3279(6) 0.047(4) Uani 1 1 d . . . . .
H12 H 0.4480 0.6550 0.3460 0.056 Uiso 1 1 calc R . . . .
C15 C 0.5952(8) 0.7434(7) 0.2759(6) 0.038(3) Uani 1 1 d . . . . .
H15 H 0.6336 0.7655 0.2581 0.046 Uiso 1 1 calc R . . . .
N12 N 0.1115(9) 0.1854(8) -0.0051(6) 0.060(4) Uani 1 1 d . . . . .
C131 C 0.5385(9) 0.9906(8) 0.1098(7) 0.046(4) Uani 1 1 d . . . . .
C16 C 0.4606(9) 0.7383(8) 0.4349(7) 0.048(4) Uani 1 1 d . . . . .
H16A H 0.4115 0.7244 0.4092 0.072 Uiso 1 1 calc GR . . . .
H16B H 0.4567 0.7665 0.4703 0.072 Uiso 1 1 calc GR . . . .
H16C H 0.4757 0.7009 0.4449 0.072 Uiso 1 1 calc GR . . . .
C113 C -0.0644(9) 0.0545(9) 0.5179(7) 0.051(4) Uani 1 1 d . . . . .
H113 H -0.0925 0.0132 0.5202 0.061 Uiso 1 1 calc R . . . .
C89 C 0.0319(8) 0.2911(7) 0.3843(7) 0.041(4) Uani 1 1 d . . . . .
C129 C 0.6683(10) 1.0339(8) 0.1113(7) 0.051(4) Uani 1 1 d . . . . .
H129 H 0.7090 1.0501 0.0925 0.061 Uiso 1 1 calc R . . . .
C90 C 0.0019(9) 0.3066(8) 0.3342(8) 0.047(4) Uani 1 1 d . . . . .
H90 H -0.0406 0.2770 0.3098 0.057 Uiso 1 1 calc R . . . .
C7 C 0.6314(9) 0.9145(8) 0.4884(6) 0.042(4) Uani 1 1 d . . . . .
H7 H 0.5963 0.8738 0.4788 0.050 Uiso 1 1 calc R . . . .
C88 C 0.0954(9) 0.3348(8) 0.4205(8) 0.050(4) Uani 1 1 d . . . . .
C22 C 0.5305(8) 0.6710(7) 0.1398(6) 0.042(4) Uani 1 1 d . . . . .
C136 C 0.3779(10) 0.8576(7) 0.5119(7) 0.050(4) Uani 1 1 d . . . . .
H136 H 0.3908 0.8583 0.5521 0.060 Uiso 1 1 calc R . . . .
C17 C 0.4466(9) 0.5821(7) 0.2494(6) 0.044(4) Uani 1 1 d . . . . .
H17A H 0.4735 0.5575 0.2246 0.052 Uiso 1 1 calc R . . . .
H17B H 0.4351 0.5594 0.2813 0.052 Uiso 1 1 calc R . . . .
C38 C 0.5616(9) 0.7305(8) 0.1276(6) 0.044(4) Uani 1 1 d . . . . .
H38 H 0.6069 0.7568 0.1512 0.053 Uiso 1 1 calc R . . . .
C87 C 0.1253(10) 0.3914(8) 0.4029(7) 0.054(4) Uani 1 1 d . . . . .
H87 H 0.1684 0.4209 0.4268 0.065 Uiso 1 1 calc R . . . .
C84 C 0.1993(10) 0.4593(7) 0.3026(8) 0.049(4) Uani 1 1 d . . . . .
C122 C 0.0080(10) 0.0357(8) 0.1732(7) 0.050(4) Uani 1 1 d . . . . .
H122 H 0.0563 0.0559 0.1961 0.060 Uiso 1 1 calc R . . . .
C73 C 0.0727(9) 0.3801(7) 0.1802(7) 0.041(3) Uani 1 1 d . . . . .
C74 C 0.0171(8) 0.3461(7) 0.2061(7) 0.039(3) Uani 1 1 d . . . . .
C6 C 0.6655(9) 0.9438(7) 0.5449(6) 0.043(4) Uani 1 1 d . . . . .
H6 H 0.6520 0.9224 0.5752 0.052 Uiso 1 1 calc R . . . .
C14 C 0.5534(8) 0.6799(7) 0.2486(6) 0.037(3) Uani 1 1 d . . . . .
C71 C 0.0566(8) 0.2859(7) 0.1078(6) 0.037(3) Uani 1 1 d . . . . .
C81 C 0.3176(10) 0.4380(7) 0.2451(8) 0.052(4) Uani 1 1 d . . . . .
C111 C -0.1112(9) -0.0275(7) 0.3902(8) 0.050(4) Uani 1 1 d . . . . .
H11A H -0.0889 -0.0546 0.4124 0.075 Uiso 1 1 calc GR . . . .
H11B H -0.1116 -0.0418 0.3489 0.075 Uiso 1 1 calc GR . . . .
H11C H -0.1632 -0.0303 0.3969 0.075 Uiso 1 1 calc GR . . . .
C80 C 0.2505(9) 0.4400(7) 0.2144(7) 0.047(4) Uani 1 1 d . . . . .
H80 H 0.2444 0.4344 0.1734 0.057 Uiso 1 1 calc R . . . .
C13 C 0.4985(9) 0.6478(6) 0.2751(7) 0.043(4) Uani 1 1 d . . . . .
C39 C 0.5280(10) 0.7522(8) 0.0820(6) 0.049(4) Uani 1 1 d . . . . .
C41 C 0.4270(10) 0.6559(7) 0.0618(7) 0.050(4) Uani 1 1 d . . . . .
H41 H 0.3800 0.6313 0.0394 0.060 Uiso 1 1 calc R . . . .
C112 C -0.0486(9) 0.0709(8) 0.4641(6) 0.044(4) Uani 1 1 d . . . . .
C50 C 0.4198(8) 0.8235(8) -0.0805(7) 0.045(4) Uani 1 1 d . . . . .
C110 C -0.0356(9) 0.0767(8) 0.3738(6) 0.043(4) Uani 1 1 d . . . . .
C109 C 0.0406(9) 0.1885(7) 0.3876(7) 0.041(3) Uani 1 1 d . . . . .
H10A H 0.0933 0.2048 0.4083 0.049 Uiso 1 1 calc R . . . .
H10B H 0.0412 0.1775 0.3456 0.049 Uiso 1 1 calc R . . . .
C19 C 0.3608(10) 0.5748(7) 0.1538(7) 0.050(4) Uani 1 1 d . . . . .
C45 C 0.3756(9) 0.8194(8) -0.1316(7) 0.051(4) Uani 1 1 d D . . . .
C86 C 0.0958(9) 0.4068(7) 0.3532(6) 0.039(3) Uani 1 1 d . . . . .
C79 C 0.1896(9) 0.4504(7) 0.2429(8) 0.046(4) Uani 1 1 d . . . . .
C91 C 0.0315(9) 0.3644(7) 0.3178(7) 0.046(4) Uani 1 1 d . . . . .
C93 C 0.3681(12) 0.4104(8) 0.1594(9) 0.068(6) Uani 1 1 d . . . . .
H93A H 0.3447 0.4397 0.1411 0.102 Uiso 1 1 calc GR . . . .
H93B H 0.3344 0.3673 0.1488 0.102 Uiso 1 1 calc GR . . . .
H93C H 0.4163 0.4100 0.1462 0.102 Uiso 1 1 calc GR . . . .
C134 C 0.4018(8) 0.8993(7) 0.4290(7) 0.041(3) Uani 1 1 d . . . . .
C21 C 0.4618(9) 0.6317(7) 0.1060(6) 0.043(4) Uani 1 1 d . . . . .
C29 C 0.1096(9) 0.6769(8) 0.3353(8) 0.049(4) Uani 1 1 d . . . . .
C92 C -0.0074(9) 0.3769(8) 0.2609(7) 0.048(4) Uani 1 1 d . . . . .
H92A H -0.0627 0.3607 0.2576 0.057 Uiso 1 1 calc R . . . .
H92B H 0.0036 0.4236 0.2629 0.057 Uiso 1 1 calc R . . . .
C82 C 0.3277(10) 0.4488(7) 0.3048(9) 0.056(5) Uani 1 1 d . . . . .
C48 C 0.5266(11) 0.8700(8) -0.1186(9) 0.061(5) Uani 1 1 d . . . . .
H48 H 0.5792 0.8887 -0.1148 0.073 Uiso 1 1 calc R . . . .
C135 C 0.4213(9) 0.9025(8) 0.4867(7) 0.051(4) Uani 1 1 d . . . . .
H135 H 0.4634 0.9345 0.5091 0.062 Uiso 1 1 calc R . . . .
C133 C 0.3397(9) 0.8542(7) 0.3980(7) 0.047(4) Uani 1 1 d . . . . .
H133 H 0.3262 0.8535 0.3579 0.056 Uiso 1 1 calc R . . . .
C46 C 0.4037(10) 0.8384(9) -0.1799(7) 0.057(5) Uani 1 1 d . . . . .
H46 H 0.3724 0.8336 -0.2161 0.068 Uiso 1 1 calc R . . . .
C20 C 0.4207(9) 0.5680(7) 0.1174(7) 0.049(4) Uani 1 1 d . . . . .
H20A H 0.3971 0.5387 0.0800 0.059 Uiso 1 1 calc R . . . .
H20B H 0.4576 0.5488 0.1375 0.059 Uiso 1 1 calc R . . . .
C78 C 0.1174(9) 0.4474(8) 0.2039(8) 0.051(4) Uani 1 1 d . . . . .
H78A H 0.0865 0.4706 0.2260 0.061 Uiso 1 1 calc R . . . .
H78B H 0.1295 0.4689 0.1715 0.061 Uiso 1 1 calc R . . . .
N16 N 0.3438(9) 0.2646(7) 0.4800(8) 0.065(4) Uani 1 1 d . . . . .
C36 C 0.0284(9) 0.5993(8) 0.2653(8) 0.052(4) Uani 1 1 d . . . . .
C43 C 0.3012(10) 0.7831(8) -0.0705(6) 0.050(4) Uani 1 1 d . . . . .
C42 C 0.3977(11) 0.7896(8) 0.0135(7) 0.054(4) Uani 1 1 d . . . . .
H42 H 0.3963 0.8140 0.0501 0.064 Uiso 1 1 calc R . . . .
O15 O 0.3668(11) 1.0164(10) 0.2202(9) 0.126(7) Uani 1 1 d . . . . .
C120 C -0.0662(11) -0.0098(9) 0.0810(7) 0.057(5) Uani 1 1 d . . . . .
H120 H -0.0707 -0.0216 0.0402 0.068 Uiso 1 1 calc R . . . .
C2 C 0.7605(9) 1.0925(7) 0.4053(6) 0.042(3) Uani 1 1 d . . . . .
H2A H 0.7763 1.0896 0.3672 0.063 Uiso 1 1 calc GR . . . .
H2B H 0.8053 1.1048 0.4356 0.063 Uiso 1 1 calc GR . . . .
H2C H 0.7315 1.1247 0.4101 0.063 Uiso 1 1 calc GR . . . .
C25 C 0.2436(10) 0.5915(7) 0.2135(7) 0.045(4) Uani 1 1 d . . . . .
O16 O 0.2155(10) 1.0239(11) 0.2233(8) 0.119(7) Uani 1 1 d . . . . .
C123 C 0.3763(12) 0.2493(8) 0.1392(9) 0.062(5) Uani 1 1 d . . . . .
H123 H 0.3295 0.2290 0.1489 0.075 Uiso 1 1 calc R . . . .
C49 C 0.4986(10) 0.8490(8) -0.0717(7) 0.052(4) Uani 1 1 d . . . . .
H49 H 0.5303 0.8517 -0.0361 0.063 Uiso 1 1 calc R . . . .
C27 C 0.2891(9) 0.5736(7) 0.1237(7) 0.045(4) Uani 1 1 d . . . . .
H27 H 0.2811 0.5673 0.0827 0.054 Uiso 1 1 calc R . . . .
C28 C 0.1579(10) 0.6497(7) 0.2448(7) 0.051(4) Uani 1 1 d . . . . .
H28A H 0.1375 0.6514 0.2047 0.061 Uiso 1 1 calc R . . . .
H28B H 0.1987 0.6889 0.2612 0.061 Uiso 1 1 calc R . . . .
C116 C 0.0237(9) 0.1798(9) 0.5142(7) 0.051(4) Uani 1 1 d . . . . .
H116 H 0.0524 0.2209 0.5120 0.061 Uiso 1 1 calc R . . . .
C75 C -0.0177(9) 0.2819(7) 0.1820(7) 0.047(4) Uani 1 1 d . . . . .
H75 H -0.0555 0.2593 0.2001 0.057 Uiso 1 1 calc R . . . .
C72 C 0.0887(8) 0.3464(8) 0.1305(6) 0.042(4) Uani 1 1 d . . . . .
H72 H 0.1257 0.3686 0.1115 0.051 Uiso 1 1 calc R . . . .
C77 C -0.0846(10) 0.1537(9) 0.1298(7) 0.055(4) Uani 1 1 d . . . . .
H77A H -0.1003 0.1096 0.1079 0.082 Uiso 1 1 calc GR . . . .
H77B H -0.1286 0.1717 0.1298 0.082 Uiso 1 1 calc GR . . . .
H77C H -0.0629 0.1542 0.1698 0.082 Uiso 1 1 calc GR . . . .
C121 C 0.0013(10) 0.0187(9) 0.1127(7) 0.053(4) Uani 1 1 d . . . . .
C97 C 0.6094(10) 0.4365(9) 0.3961(9) 0.060(5) Uani 1 1 d . . . . .
C83 C 0.2690(10) 0.4587(7) 0.3333(8) 0.052(4) Uani 1 1 d . . . . .
H83 H 0.2762 0.4652 0.3744 0.062 Uiso 1 1 calc R . . . .
C124 C 0.4416(12) 0.2686(10) 0.1807(8) 0.062(5) Uani 1 1 d . . . . .
C114 C -0.0356(11) 0.1031(11) 0.5670(6) 0.070(6) Uani 1 1 d . . . . .
H114 H -0.0457 0.0941 0.6034 0.084 Uiso 1 1 calc R . . . .
C64 C 0.0830(11) 0.1628(9) -0.0999(8) 0.056(5) Uani 1 1 d . . . . .
C62 C 0.1789(9) 0.2008(8) -0.0238(7) 0.049(4) Uani 1 1 d . . . . .
C130 C 0.5949(12) 1.0139(9) 0.0818(7) 0.063(5) Uani 1 1 d . . . . .
H130 H 0.5841 1.0164 0.0422 0.075 Uiso 1 1 calc R . . . .
C31 C -0.0058(10) 0.6046(9) 0.3138(10) 0.064(5) Uani 1 1 d . . . . .
C85 C 0.1365(10) 0.4689(8) 0.3361(8) 0.053(4) Uani 1 1 d . . . . .
H85A H 0.0994 0.4844 0.3122 0.064 Uiso 1 1 calc R . . . .
H85B H 0.1581 0.5020 0.3716 0.064 Uiso 1 1 calc R . . . .
C68 C -0.0238(10) 0.1455(8) -0.0490(9) 0.063(5) Uani 1 1 d . . . . .
H68 H -0.0446 0.1483 -0.0143 0.076 Uiso 1 1 calc R . . . .
C107 C 0.5548(11) 0.4361(9) 0.3517(9) 0.062(5) Uani 1 1 d . . . . .
C51 C 0.6140(12) 0.8550(9) 0.1010(9) 0.070(5) Uani 1 1 d . . . . .
H51A H 0.6262 0.8927 0.0834 0.105 Uiso 1 1 calc GR . . . .
H51B H 0.6585 0.8381 0.1068 0.105 Uiso 1 1 calc GR . . . .
H51C H 0.5985 0.8670 0.1384 0.105 Uiso 1 1 calc GR . . . .
C94 C 0.4132(10) 0.3893(9) 0.3316(9) 0.064(5) Uani 1 1 d . . . . .
H94A H 0.3761 0.3592 0.3472 0.077 Uiso 1 1 calc R . . . .
H94B H 0.4120 0.3712 0.2904 0.077 Uiso 1 1 calc R . . . .
C119 C -0.1317(12) -0.0227(9) 0.1071(8) 0.063(5) Uani 1 1 d . . . . .
H119 H -0.1804 -0.0418 0.0847 0.075 Uiso 1 1 calc R . . . .
C139 C 0.3879(16) 0.8748(10) 0.2384(10) 0.091(8) Uani 1 1 d . . . . .
H13A H 0.4279 0.9153 0.2499 0.109 Uiso 1 1 calc R . . . .
H13B H 0.3408 0.8835 0.2496 0.109 Uiso 1 1 calc R . . . .
C125 C 0.5097(12) 0.2998(10) 0.1660(9) 0.070(6) Uani 1 1 d . . . . .
H125 H 0.5542 0.3151 0.1944 0.084 Uiso 1 1 calc R . . . .
C69 C 0.0511(12) 0.1648(9) -0.0496(8) 0.062(5) Uani 1 1 d . . . . .
C115 C 0.0071(13) 0.1643(10) 0.5657(9) 0.071(6) Uani 1 1 d . . . . .
C67 C -0.0671(12) 0.1215(9) -0.1026(12) 0.082(7) Uani 1 1 d . . . . .
H67 H -0.1199 0.1050 -0.1047 0.099 Uiso 1 1 calc R . . . .
C126 C 0.5111(13) 0.3078(10) 0.1113(10) 0.072(6) Uani 1 1 d . . . . .
H126 H 0.5574 0.3264 0.0999 0.086 Uiso 1 1 calc R . . . .
C47 C 0.4804(12) 0.8644(9) -0.1704(9) 0.069(6) Uani 1 1 d . . . . .
H47 H 0.5027 0.8795 -0.2011 0.083 Uiso 1 1 calc R . . . .
C98 C 0.6849(12) 0.4708(10) 0.3955(11) 0.079(6) Uani 1 1 d . . . . .
H98 H 0.7251 0.4717 0.4252 0.095 Uiso 1 1 calc R . . . .
C35 C -0.0036(12) 0.5565(8) 0.2158(10) 0.068(5) Uani 1 1 d . . . . .
H35 H 0.0203 0.5531 0.1827 0.082 Uiso 1 1 calc R . . . .
C105 C 0.2366(11) 0.1765(10) 0.4674(11) 0.070(6) Uani 1 1 d . . . . .
C95 C 0.5013(10) 0.3781(9) 0.4136(9) 0.061(5) Uani 1 1 d . . . . .
C32 C -0.0753(11) 0.5678(10) 0.3161(11) 0.077(6) Uani 1 1 d . . . . .
H32 H -0.0990 0.5729 0.3492 0.093 Uiso 1 1 calc R . . . .
C127 C 0.4451(10) 0.2891(10) 0.0718(9) 0.064(5) Uani 1 1 d . . . . .
H127 H 0.4460 0.2973 0.0339 0.077 Uiso 1 1 calc R . . . .
C142 C 0.3157(17) 1.0278(18) 0.1737(10) 0.132(14) Uani 1 1 d . . . . .
H14M H 0.3142 1.0732 0.1799 0.158 Uiso 1 1 calc R . . . .
H14N H 0.3311 1.0161 0.1358 0.158 Uiso 1 1 calc R . . . .
C108 C 0.1769(12) 0.3614(12) 0.5129(9) 0.087(7) Uani 1 1 d . . . . .
H10C H 0.2222 0.3739 0.4955 0.131 Uiso 1 1 calc GR . . . .
H10D H 0.1892 0.3419 0.5459 0.131 Uiso 1 1 calc GR . . . .
H10E H 0.1592 0.3993 0.5260 0.131 Uiso 1 1 calc GR . . . .
C37 C 0.1436(12) 0.5667(12) 0.0645(8) 0.077(6) Uani 1 1 d . . . . .
H37A H 0.1534 0.5258 0.0485 0.116 Uiso 1 1 calc GR . . . .
H37B H 0.1768 0.6013 0.0514 0.116 Uiso 1 1 calc GR . . . .
H37C H 0.0907 0.5656 0.0511 0.116 Uiso 1 1 calc GR . . . .
C66 C -0.0388(14) 0.1196(10) -0.1550(10) 0.082(7) Uani 1 1 d . . . . .
H66 H -0.0726 0.1043 -0.1908 0.099 Uiso 1 1 calc R . . . .
C99 C 0.6977(15) 0.5015(13) 0.3521(13) 0.096(8) Uani 1 1 d . . . . .
H99 H 0.7475 0.5257 0.3522 0.115 Uiso 1 1 calc R . . . .
C44 C 0.2364(11) 0.7765(13) -0.1705(8) 0.085(8) Uani 1 1 d . . . . .
H44A H 0.2228 0.8159 -0.1765 0.127 Uiso 1 1 calc GR . . . .
H44B H 0.1934 0.7477 -0.1600 0.127 Uiso 1 1 calc GR . . . .
H44C H 0.2492 0.7557 -0.2062 0.127 Uiso 1 1 calc GR . . . .
C30 C 0.0305(12) 0.6759(9) 0.4140(9) 0.069(5) Uani 1 1 d . . . . .
H30A H 0.0772 0.7025 0.4387 0.103 Uiso 1 1 calc GR . . . .
H30B H 0.0115 0.6384 0.4304 0.103 Uiso 1 1 calc GR . . . .
H30C H -0.0075 0.7006 0.4118 0.103 Uiso 1 1 calc GR . . . .
C65 C 0.0378(12) 0.1398(10) -0.1546(9) 0.073(6) Uani 1 1 d . . . . .
H65 H 0.0585 0.1382 -0.1892 0.087 Uiso 1 1 calc R . . . .
C101 C 0.5670(15) 0.4671(11) 0.3063(10) 0.084(7) Uani 1 1 d . . . . .
H101 H 0.5270 0.4661 0.2765 0.100 Uiso 1 1 calc R . . . .
C63 C 0.2152(11) 0.1977(11) -0.1222(8) 0.075(6) Uani 1 1 d . . . . .
H63A H 0.2157 0.1570 -0.1462 0.112 Uiso 1 1 calc GR . . . .
H63B H 0.2655 0.2178 -0.0993 0.112 Uiso 1 1 calc GR . . . .
H63C H 0.2012 0.2260 -0.1473 0.112 Uiso 1 1 calc GR . . . .
C70 C 0.1046(12) 0.2057(9) 0.0568(8) 0.061(5) Uani 1 1 d . . . . .
H70A H 0.0705 0.1714 0.0704 0.073 Uiso 1 1 calc R . . . .
H70B H 0.1546 0.2180 0.0823 0.073 Uiso 1 1 calc R . . . .
C104 C 0.2344(12) 0.1851(12) 0.5256(15) 0.095(9) Uani 1 1 d . . . . .
H104 H 0.1987 0.1565 0.5408 0.114 Uiso 1 1 calc R . . . .
C143 C 0.2481(17) 0.990(2) 0.1764(13) 0.21(3) Uani 1 1 d . . . . .
H14O H 0.2545 0.9485 0.1855 0.248 Uiso 1 1 calc R . . . .
H14P H 0.2138 0.9808 0.1388 0.248 Uiso 1 1 calc R . . . .
C100 C 0.6403(16) 0.4995(13) 0.3066(12) 0.100(9) Uani 1 1 d . . . . .
H100 H 0.6521 0.5206 0.2758 0.120 Uiso 1 1 calc R . . . .
C148 C 0.1914(16) 1.2776(11) 0.2427(12) 0.103(9) Uani 1 1 d . . . . .
H14A H 0.2210 1.3203 0.2395 0.124 Uiso 1 1 calc R . . . .
H14B H 0.1374 1.2753 0.2303 0.124 Uiso 1 1 calc R . . . .
C145 C 0.2644(18) 1.0092(16) 0.2709(12) 0.127(12) Uani 1 1 d . . . . .
H14Q H 0.2482 1.0213 0.3084 0.153 Uiso 1 1 calc R . . . .
H14R H 0.2626 0.9632 0.2641 0.153 Uiso 1 1 calc R . . . .
C33 C -0.1078(13) 0.5236(12) 0.2678(14) 0.102(9) Uani 1 1 d . . . . .
H33 H -0.1551 0.4952 0.2676 0.122 Uiso 1 1 calc R . . . .
C144 C 0.3411(17) 1.0476(19) 0.2706(16) 0.19(2) Uani 1 1 d . . . . .
H14S H 0.3402 1.0918 0.2674 0.232 Uiso 1 1 calc R . . . .
H14T H 0.3753 1.0490 0.3067 0.232 Uiso 1 1 calc R . . . .
C149 C 0.2024(18) 1.2720(10) 0.3006(11) 0.104(9) Uani 1 1 d . . . . .
H14C H 0.2573 1.2867 0.3160 0.125 Uiso 1 1 calc R . . . .
H14D H 0.1773 1.3010 0.3225 0.125 Uiso 1 1 calc R . . . .
C140 C 0.3634(16) 0.7501(10) 0.1831(9) 0.089(8) Uani 1 1 d . . . . .
H14I H 0.3253 0.7087 0.1703 0.107 Uiso 1 1 calc R . . . .
H14J H 0.4122 0.7437 0.1735 0.107 Uiso 1 1 calc R . . . .
C106 C 0.2926(11) 0.2154(10) 0.4461(12) 0.083(7) Uani 1 1 d . . . . .
H106 H 0.2944 0.2066 0.4059 0.099 Uiso 1 1 calc R . . . .
C96 C 0.6179(12) 0.3922(12) 0.4860(9) 0.090(8) Uani 1 1 d . . . . .
H96A H 0.6721 0.4080 0.4862 0.134 Uiso 1 1 calc GR . . . .
H96B H 0.6063 0.3468 0.4879 0.134 Uiso 1 1 calc GR . . . .
H96C H 0.6037 0.4163 0.5195 0.134 Uiso 1 1 calc GR . . . .
C34 C -0.0740(15) 0.5178(11) 0.2169(12) 0.092(8) Uani 1 1 d . . . . .
H34 H -0.1001 0.4870 0.1834 0.110 Uiso 1 1 calc R . . . .
C146 C 0.1979(19) 1.1662(11) 0.2738(11) 0.111(10) Uani 1 1 d . . . . .
H14E H 0.1682 1.1236 0.2770 0.134 Uiso 1 1 calc R . . . .
H14F H 0.2517 1.1688 0.2875 0.134 Uiso 1 1 calc R . . . .
C103 C 0.2855(14) 0.2362(13) 0.5610(11) 0.090(7) Uani 1 1 d . . . . .
H103 H 0.2838 0.2448 0.6013 0.108 Uiso 1 1 calc R . . . .
C141 C 0.371(2) 0.7686(10) 0.2431(11) 0.120(11) Uani 1 1 d . . . . .
H14K H 0.3194 0.7609 0.2528 0.144 Uiso 1 1 calc R . . . .
H14L H 0.3962 0.7394 0.2608 0.144 Uiso 1 1 calc R . . . .
C102 C 0.3410(12) 0.2766(11) 0.5383(12) 0.080(6) Uani 1 1 d . . . . .
H102 H 0.3763 0.3120 0.5633 0.096 Uiso 1 1 calc R . . . .
C147 C 0.190(2) 1.1700(12) 0.2151(13) 0.138(13) Uani 1 1 d . . . . .
H14G H 0.2182 1.1421 0.1956 0.165 Uiso 1 1 calc R . . . .
H14H H 0.1356 1.1526 0.1978 0.165 Uiso 1 1 calc R . . . .
C138 C 0.376(2) 0.8551(11) 0.1762(10) 0.154(17) Uani 1 1 d . . . . .
H13C H 0.3463 0.8820 0.1593 0.185 Uiso 1 1 calc R . . . .
H13D H 0.4262 0.8652 0.1640 0.185 Uiso 1 1 calc R . . . .
Cl3 Cl 0.1117(7) 0.7629(6) 0.1812(5) 0.097(4) Uiso 0.5 1 d D . P A 2
Cl2 Cl -0.0695(7) 0.6416(8) 0.0359(7) 0.124(5) Uiso 0.5 1 d D . P B 1
C26 C 0.2292(9) 0.5814(7) 0.1534(6) 0.040(3) Uani 1 1 d . . . . .
C53 C 0.0675(10) 0.6993(13) 0.0138(7) 0.069(11) Uiso 0.5 1 d D . P B 1
H53 H 0.0468 0.6841 -0.0261 0.083 Uiso 0.5 1 calc R . P B 1
C55 C 0.0242(8) 0.6834(13) 0.0557(8) 0.063(10) Uiso 0.5 1 d DG . P B 1
C57 C 0.0544(10) 0.7057(12) 0.1141(7) 0.066(10) Uiso 0.5 1 d DG . P B 1
H57 H 0.0248 0.6949 0.1427 0.079 Uiso 0.5 1 calc R . P B 1
C59 C 0.1278(10) 0.7438(12) 0.1306(7) 0.062(10) Uiso 0.5 1 d G . P B 1
H59 H 0.1484 0.7591 0.1705 0.074 Uiso 0.5 1 calc R . P B 1
C60 C 0.1711(9) 0.7597(12) 0.0887(10) 0.050(8) Uiso 0.5 1 d G . P B 1
H60 H 0.2213 0.7857 0.1000 0.060 Uiso 0.5 1 calc R . P B 1
N7 N 0.1409(10) 0.7374(12) 0.0303(9) 0.052(8) Uiso 0.5 1 d G . P B 1
C54 C 0.0043(12) 0.6750(15) 0.0216(8) 0.092(14) Uiso 0.5 1 d . . P A 2
H54 H -0.0449 0.6502 0.0037 0.110 Uiso 0.5 1 calc R . P A 2
C56 C 0.0199(10) 0.6985(13) 0.0810(8) 0.068(11) Uiso 0.5 1 d DG . P A 2
H56 H -0.0187 0.6897 0.1037 0.082 Uiso 0.5 1 calc R . P A 2
C58 C 0.0919(11) 0.7347(13) 0.1071(6) 0.073(11) Uiso 0.5 1 d DG . P A 2
C61 C 0.1483(10) 0.7474(13) 0.0738(7) 0.053(9) Uiso 0.5 1 d DG . P A 2
H61 H 0.1975 0.7722 0.0917 0.063 Uiso 0.5 1 calc R . P A 2
N6 N 0.1327(14) 0.7240(14) 0.0144(7) 0.061(9) Uiso 0.5 1 d G . P A 2
C52 C 0.0607(15) 0.6877(15) -0.0117(6) 0.098(16) Uiso 0.5 1 d G . P A 2
H52 H 0.0501 0.6717 -0.0523 0.117 Uiso 0.5 1 calc R . P A 2
O25 O -0.0328(13) 0.5428(9) 0.4735(9) 0.119(7) Uani 1 1 d D . . . .
C168 C 0.0282(16) 0.5645(13) 0.5234(12) 0.124(11) Uani 1 1 d D . . . .
H16P H 0.0252 0.6057 0.5460 0.149 Uiso 1 1 calc R . . . .
H16Q H 0.0778 0.5708 0.5104 0.149 Uiso 1 1 calc R . . . .
C167 C -0.020(3) 0.4861(14) 0.4392(15) 0.22(3) Uani 1 1 d D . . . .
H16R H 0.0315 0.4955 0.4291 0.261 Uiso 1 1 calc R . . . .
H16S H -0.0573 0.4711 0.4030 0.261 Uiso 1 1 calc R . . . .
O27 O 0.3561(16) 0.5056(15) -0.0351(12) 0.096(5) Uiso 0.5 1 d D . P . .
O26 O 0.4330(16) 0.5233(15) -0.1219(12) 0.096(5) Uiso 0.5 1 d D . P . .
C158 C 0.3549(18) 0.496(2) -0.1348(13) 0.096(5) Uiso 0.5 1 d D . P . .
H15A H 0.3447 0.4624 -0.1700 0.116 Uiso 0.5 1 calc R . P . .
H15B H 0.3302 0.5296 -0.1448 0.116 Uiso 0.5 1 calc R . P . .
C161 C 0.4714(18) 0.542(2) -0.0635(14) 0.096(5) Uiso 0.5 1 d D . P . .
H16D H 0.4716 0.5864 -0.0477 0.116 Uiso 0.5 1 calc R . P . .
H16E H 0.5245 0.5391 -0.0619 0.116 Uiso 0.5 1 calc R . P . .
C159 C 0.3188(18) 0.469(2) -0.0914(14) 0.096(5) Uiso 0.5 1 d D . P . .
H15C H 0.3215 0.4242 -0.0944 0.116 Uiso 0.5 1 calc R . P . .
H15D H 0.2649 0.4698 -0.0971 0.116 Uiso 0.5 1 calc R . P . .
C162 C 0.4330(17) 0.499(2) -0.0290(15) 0.096(5) Uiso 0.5 1 d D . P . .
H16F H 0.4339 0.4545 -0.0437 0.116 Uiso 0.5 1 calc R . P . .
H16G H 0.4577 0.5119 0.0121 0.116 Uiso 0.5 1 calc R . P . .
C155 C 0.9024(16) 0.7209(18) 0.3193(14) 0.065(10) Uiso 0.5 1 d D . P . .
H15E H 0.9041 0.6758 0.3171 0.079 Uiso 0.5 1 calc R . P . .
H15F H 0.9416 0.7473 0.3519 0.079 Uiso 0.5 1 calc R . P . .
C156 C 0.781(2) 0.677(2) 0.2841(15) 0.112(18) Uiso 0.5 1 d D . P . .
H15G H 0.7900 0.6357 0.2898 0.134 Uiso 0.5 1 calc R . P . .
H15H H 0.7277 0.6757 0.2863 0.134 Uiso 0.5 1 calc R . P . .
O21 O 0.8291(18) 0.7274(17) 0.3303(13) 0.123(13) Uiso 0.5 1 d D . P . .
C157 C 0.795(2) 0.6867(19) 0.2274(13) 0.080(12) Uiso 0.5 1 d D . P . .
H15I H 0.8152 0.6516 0.2087 0.097 Uiso 0.5 1 calc R . P . .
H15J H 0.7479 0.6866 0.2029 0.097 Uiso 0.5 1 calc R . P . .
O22 O 0.850(3) 0.747(2) 0.2334(19) 0.20(2) Uiso 0.5 1 d D . P . .
C154 C 0.919(2) 0.740(3) 0.2657(18) 0.16(3) Uiso 0.5 1 d D . P . .
H15K H 0.9576 0.7817 0.2744 0.192 Uiso 0.5 1 calc R . P . .
H15L H 0.9387 0.7081 0.2426 0.192 Uiso 0.5 1 calc R . P . .
O24 O 0.2565(16) 0.7524(13) 0.5875(12) 0.089(5) Uiso 0.5 1 d D . P C 2
C152 C 0.6944(19) 1.2555(16) 0.3514(15) 0.075(12) Uiso 0.5 1 d D . P D 1
H15M H 0.6706 1.2402 0.3833 0.091 Uiso 0.5 1 calc R . P D 1
H15N H 0.7115 1.2205 0.3296 0.091 Uiso 0.5 1 calc R . P D 1
C153 C 0.7921(16) 1.3266(17) 0.3235(14) 0.063(10) Uiso 0.5 1 d D . P D 1
H15O H 0.8391 1.3611 0.3366 0.076 Uiso 0.5 1 calc R . P D 1
H15P H 0.8052 1.2885 0.3033 0.076 Uiso 0.5 1 calc R . P D 1
O19 O 0.6735(16) 1.2932(15) 0.2634(11) 0.094(9) Uiso 0.5 1 d D . P D 1
O23 O 0.2636(16) 0.6997(15) 0.6855(11) 0.089(5) Uiso 0.5 1 d D . P C 2
C151 C 0.6408(17) 1.277(2) 0.3128(15) 0.089(14) Uiso 0.5 1 d D . P D 1
H15Q H 0.5935 1.2428 0.2996 0.107 Uiso 0.5 1 calc R . P D 1
H15R H 0.6282 1.3149 0.3342 0.107 Uiso 0.5 1 calc R . P D 1
C164 C 0.1881(17) 0.729(2) 0.6093(17) 0.089(5) Uiso 0.5 1 d D . P C 2
H16H H 0.1457 0.7125 0.5764 0.107 Uiso 0.5 1 calc R . P C 2
H16I H 0.1769 0.7653 0.6346 0.107 Uiso 0.5 1 calc R . P C 2
O20 O 0.7579(19) 1.3114(19) 0.3740(13) 0.147(16) Uiso 0.5 1 d D . P D 1
C163 C 0.1931(17) 0.6792(18) 0.6419(17) 0.089(5) Uiso 0.5 1 d D . P C 2
H16J H 0.1930 0.6395 0.6152 0.107 Uiso 0.5 1 calc R . P C 2
H16K H 0.1487 0.6702 0.6616 0.107 Uiso 0.5 1 calc R . P C 2
C166 C 0.3275(16) 0.715(2) 0.6571(14) 0.089(5) Uiso 0.5 1 d D . P C 2
H16L H 0.3587 0.6844 0.6623 0.107 Uiso 0.5 1 calc R . P C 2
H16M H 0.3588 0.7582 0.6762 0.107 Uiso 0.5 1 calc R . P C 2
C150 C 0.740(2) 1.3466(18) 0.2841(18) 0.118(19) Uiso 0.5 1 d D . P D 1
H15S H 0.7643 1.3586 0.2511 0.142 Uiso 0.5 1 calc R . P D 1
H15T H 0.7259 1.3841 0.3042 0.142 Uiso 0.5 1 calc R . P D 1
C165 C 0.308(2) 0.714(2) 0.5961(14) 0.089(5) Uiso 0.5 1 d D . P C 2
H16N H 0.3547 0.7301 0.5805 0.107 Uiso 0.5 1 calc R . P C 2
H16O H 0.2851 0.6692 0.5753 0.107 Uiso 0.5 1 calc R . P C 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
I2 Pd1 2.6113(13) . ?
I11 Pd6 2.6134(15) . ?
I1 Pd1 2.5951(14) . ?
Pd1 N3 2.123(12) . ?
Pd1 C1 1.969(13) . ?
Pd6 I12 2.5823(16) . ?
Pd6 N19 2.110(12) . ?
Pd6 C110 1.973(15) . ?
I8 Pd4 2.6184(18) . ?
Pd3 I5 2.6037(17) . ?
Pd3 I6 2.5986(16) . ?
Pd3 N10 2.118(14) . ?
Pd3 C29 1.937(17) . ?
I3 Pd2 2.624(2) . ?
I10 Pd5 2.6160(19) . ?
Pd4 I7 2.5904(19) . ?
Pd4 N13 2.121(18) . ?
Pd4 C62 1.940(17) . ?
Pd2 I4 2.585(2) . ?
Pd2 C43 1.968(16) . ?
Pd2 N7 2.139(15) . ?
Pd2 N6 2.033(18) . ?
Pd5 I9 2.588(2) . ?
Pd5 N16 2.092(16) . ?
Pd5 C95 1.942(18) . ?
Cl4 C134 1.738(15) . ?
Cl1 C131 1.745(17) . ?
Cl7 C121 1.715(15) . ?
Cl5 C124 1.724(18) . ?
Cl6 C105 1.72(2) . ?
O3 C10 1.369(17) . ?
O3 C9 1.431(16) . ?
O4 C11 1.343(16) . ?
O4 C16 1.441(17) . ?
N1 C1 1.374(16) . ?
N1 C8 1.398(17) . ?
N1 C9 1.421(18) . ?
O6 C37 1.45(2) . ?
O6 C26 1.356(18) . ?
O5 C25 1.392(19) . ?
O5 C28 1.418(17) . ?
N2 C1 1.323(17) . ?
N2 C3 1.419(16) . ?
N2 C2 1.450(18) . ?
O10 C82 1.38(2) . ?
O10 C94 1.46(2) . ?
O12 C89 1.364(17) . ?
O12 C109 1.438(16) . ?
N17 C111 1.46(2) . ?
N17 C112 1.35(2) . ?
N17 C110 1.361(18) . ?
O1 C40 1.392(19) . ?
O1 C42 1.46(2) . ?
O8 C71 1.392(17) . ?
O8 C70 1.43(2) . ?
O9 C81 1.40(2) . ?
O9 C93 1.43(2) . ?
N10 C137 1.364(19) . ?
N10 C133 1.351(19) . ?
N18 C117 1.380(19) . ?
N18 C110 1.36(2) . ?
N18 C109 1.442(19) . ?
O11 C88 1.37(2) . ?
O11 C108 1.44(2) . ?
O2 C39 1.379(19) . ?
O2 C51 1.38(2) . ?
N19 C118 1.36(2) . ?
N19 C122 1.331(19) . ?
O7 C76 1.363(19) . ?
O7 C77 1.357(18) . ?
O18 C149 1.37(2) . ?
O18 C146 1.39(3) . ?
N3 C132 1.326(19) . ?
N3 C128 1.332(18) . ?
N5 C50 1.414(19) . ?
N5 C43 1.36(2) . ?
N5 C42 1.40(2) . ?
C10 C11 1.437(19) . ?
C10 C15 1.375(19) . ?
N8 C29 1.33(2) . ?
N8 C31 1.42(2) . ?
N8 C30 1.49(2) . ?
C137 H137 0.9500 . ?
C137 C136 1.36(2) . ?
O14 C140 1.40(2) . ?
O14 C138 1.34(3) . ?
N9 C29 1.37(2) . ?
N9 C36 1.41(2) . ?
N9 C28 1.43(2) . ?
C3 C8 1.34(2) . ?
C3 C4 1.434(19) . ?
C8 C7 1.414(19) . ?
N15 C97 1.38(2) . ?
N15 C95 1.33(2) . ?
N15 C96 1.47(2) . ?
C118 H118 0.9500 . ?
C118 C119 1.36(2) . ?
C40 C39 1.40(2) . ?
C40 C41 1.37(2) . ?
C18 C24 1.42(2) . ?
C18 C17 1.50(2) . ?
C18 C19 1.40(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.53(2) . ?
C23 C14 1.499(19) . ?
N4 C45 1.421(15) . ?
N4 C43 1.32(2) . ?
N4 C44 1.45(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.335(19) . ?
C5 C6 1.37(2) . ?
C76 C71 1.41(2) . ?
C76 C75 1.38(2) . ?
N13 C123 1.35(2) . ?
N13 C127 1.33(2) . ?
O13 C139 1.43(3) . ?
O13 C141 1.37(2) . ?
N14 C107 1.41(2) . ?
N14 C94 1.42(2) . ?
N14 C95 1.37(2) . ?
C11 C12 1.38(2) . ?
N11 C64 1.37(2) . ?
N11 C62 1.38(2) . ?
N11 C63 1.47(2) . ?
C132 H132 0.9500 . ?
C132 C131 1.38(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C128 H128 0.9500 . ?
C128 C129 1.36(2) . ?
O17 C148 1.46(3) . ?
O17 C147 1.36(3) . ?
C4 H4 0.9500 . ?
C117 C112 1.38(2) . ?
C117 C116 1.41(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.39(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.40(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.43(2) . ?
N12 C62 1.36(2) . ?
N12 C69 1.37(2) . ?
N12 C70 1.50(2) . ?
C131 C130 1.35(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C113 H113 0.9500 . ?
C113 C112 1.43(2) . ?
C113 C114 1.40(3) . ?
C89 C90 1.38(2) . ?
C89 C88 1.41(2) . ?
C129 H129 0.9500 . ?
C129 C130 1.38(2) . ?
C90 H90 0.9500 . ?
C90 C91 1.40(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.39(2) . ?
C88 C87 1.39(2) . ?
C22 C38 1.39(2) . ?
C22 C21 1.42(2) . ?
C136 H136 0.9500 . ?
C136 C135 1.39(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C13 1.52(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.39(2) . ?
C87 H87 0.9500 . ?
C87 C86 1.36(2) . ?
C84 C79 1.38(2) . ?
C84 C83 1.40(2) . ?
C84 C85 1.52(2) . ?
C122 H122 0.9500 . ?
C122 C121 1.41(2) . ?
C73 C74 1.40(2) . ?
C73 C78 1.50(2) . ?
C73 C72 1.39(2) . ?
C74 C92 1.53(2) . ?
C74 C75 1.40(2) . ?
C6 H6 0.9500 . ?
C14 C13 1.38(2) . ?
C71 C72 1.31(2) . ?
C81 C80 1.37(2) . ?
C81 C82 1.38(3) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C80 H80 0.9500 . ?
C80 C79 1.42(2) . ?
C41 H41 0.9500 . ?
C41 C21 1.40(2) . ?
C50 C45 1.35(2) . ?
C50 C49 1.41(2) . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C19 C20 1.50(2) . ?
C19 C27 1.41(2) . ?
C45 C46 1.40(2) . ?
C86 C91 1.40(2) . ?
C86 C85 1.54(2) . ?
C79 C78 1.51(2) . ?
C91 C92 1.54(2) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C134 C135 1.36(2) . ?
C134 C133 1.37(2) . ?
C21 C20 1.52(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C82 C83 1.39(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.39(2) . ?
C48 C47 1.38(3) . ?
C135 H135 0.9500 . ?
C133 H133 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.37(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
N16 C106 1.33(3) . ?
N16 C102 1.38(3) . ?
C36 C31 1.38(3) . ?
C36 C35 1.35(2) . ?
C42 H42 0.9500 . ?
O15 C142 1.45(3) . ?
O15 C144 1.47(3) . ?
C120 H120 0.9500 . ?
C120 C121 1.33(2) . ?
C120 C119 1.42(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C25 C26 1.39(2) . ?
O16 C143 1.51(3) . ?
O16 C145 1.48(3) . ?
C123 H123 0.9500 . ?
C123 C124 1.39(3) . ?
C49 H49 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.41(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C116 H116 0.9500 . ?
C116 C115 1.37(3) . ?
C75 H75 0.9500 . ?
C72 H72 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C97 C107 1.36(3) . ?
C97 C98 1.43(3) . ?
C83 H83 0.9500 . ?
C124 C125 1.40(3) . ?
C114 H114 0.9500 . ?
C114 C115 1.40(3) . ?
C64 C69 1.39(2) . ?
C64 C65 1.40(3) . ?
C130 H130 0.9500 . ?
C31 C32 1.36(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C68 H68 0.9500 . ?
C68 C69 1.35(3) . ?
C68 C67 1.37(3) . ?
C107 C101 1.38(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C119 H119 0.9500 . ?
C139 H13A 0.9900 . ?
C139 H13B 0.9900 . ?
C139 C138 1.44(3) . ?
C125 H125 0.9500 . ?
C125 C126 1.34(3) . ?
C67 H67 0.9500 . ?
C67 C66 1.41(3) . ?
C126 H126 0.9500 . ?
C126 C127 1.37(3) . ?
C47 H47 0.9500 . ?
C98 H98 0.9500 . ?
C98 C99 1.34(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.39(3) . ?
C105 C104 1.37(3) . ?
C105 C106 1.39(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.35(3) . ?
C127 H127 0.9500 . ?
C142 H14M 0.9900 . ?
C142 H14N 0.9900 . ?
C142 C143 1.35(4) . ?
C108 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C66 H66 0.9500 . ?
C66 C65 1.38(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.40(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C65 H65 0.9500 . ?
C101 H101 0.9500 . ?
C101 C100 1.38(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C104 H104 0.9500 . ?
C104 C103 1.37(3) . ?
C143 H14O 0.9900 . ?
C143 H14P 0.9900 . ?
C100 H100 0.9500 . ?
C148 H14A 0.9900 . ?
C148 H14B 0.9900 . ?
C148 C149 1.39(3) . ?
C145 H14Q 0.9900 . ?
C145 H14R 0.9900 . ?
C145 C144 1.47(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.43(4) . ?
C144 H14S 0.9900 . ?
C144 H14T 0.9900 . ?
C149 H14C 0.9900 . ?
C149 H14D 0.9900 . ?
C140 H14I 0.9900 . ?
C140 H14J 0.9900 . ?
C140 C141 1.40(3) . ?
C106 H106 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C34 H34 0.9500 . ?
C146 H14E 0.9900 . ?
C146 H14F 0.9900 . ?
C146 C147 1.40(3) . ?
C103 H103 0.9500 . ?
C103 C102 1.42(3) . ?
C141 H14K 0.9900 . ?
C141 H14L 0.9900 . ?
C102 H102 0.9500 . ?
C147 H14G 0.9900 . ?
C147 H14H 0.9900 . ?
C138 H13C 0.9900 . ?
C138 H13D 0.9900 . ?
Cl3 C58 1.729(8) . ?
Cl2 C55 1.727(8) . ?
C53 H53 0.9500 . ?
C53 C55 1.3900 . ?
C53 N7 1.3900 . ?
C55 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 N7 1.3900 . ?
C54 H54 0.9500 . ?
C54 C56 1.3900 . ?
C54 C52 1.3900 . ?
C56 H56 0.9500 . ?
C56 C58 1.3900 . ?
C58 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 N6 1.3900 . ?
N6 C52 1.3900 . ?
C52 H52 0.9500 . ?
O25 C168 1.461(10) . ?
O25 C167 1.458(10) . ?
C168 H16P 0.9900 . ?
C168 H16Q 0.9900 . ?
C168 C167 1.52(4) 2_566 ?
C167 C168 1.52(4) 2_566 ?
C167 H16R 0.9900 . ?
C167 H16S 0.9900 . ?
O27 C159 1.439(19) . ?
O27 C162 1.448(19) . ?
O26 C158 1.400(18) . ?
O26 C161 1.426(18) . ?
C158 H15A 0.9900 . ?
C158 H15B 0.9900 . ?
C158 C159 1.434(19) . ?
C161 H16D 0.9900 . ?
C161 H16E 0.9900 . ?
C161 C162 1.463(19) . ?
C159 H15C 0.9900 . ?
C159 H15D 0.9900 . ?
C162 H16F 0.9900 . ?
C162 H16G 0.9900 . ?
C155 H15E 0.9900 . ?
C155 H15F 0.9900 . ?
C155 O21 1.443(19) . ?
C155 C154 1.454(19) . ?
C156 H15G 0.9900 . ?
C156 H15H 0.9900 . ?
C156 O21 1.453(19) . ?
C156 C157 1.441(19) . ?
C157 H15I 0.9900 . ?
C157 H15J 0.9900 . ?
C157 O22 1.438(19) . ?
O22 C154 1.451(19) . ?
C154 H15K 0.9900 . ?
C154 H15L 0.9900 . ?
O24 C164 1.441(18) . ?
O24 C165 1.434(19) . ?
C152 H15M 0.9900 . ?
C152 H15N 0.9900 . ?
C152 C151 1.472(19) . ?
C152 O20 1.462(19) . ?
C153 H15O 0.9900 . ?
C153 H15P 0.9900 . ?
C153 O20 1.474(19) . ?
C153 C150 1.441(19) . ?
O19 C151 1.444(19) . ?
O19 C150 1.462(19) . ?
O23 C163 1.486(19) . ?
O23 C166 1.432(18) . ?
C151 H15Q 0.9900 . ?
C151 H15R 0.9900 . ?
C164 H16H 0.9900 . ?
C164 H16I 0.9900 . ?
C164 C163 1.455(19) . ?
C163 H16J 0.9900 . ?
C163 H16K 0.9900 . ?
C166 H16L 0.9900 . ?
C166 H16M 0.9900 . ?
C166 C165 1.441(19) . ?
C150 H15S 0.9900 . ?
C150 H15T 0.9900 . ?
C165 H16N 0.9900 . ?
C165 H16O 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Pd1 I2 175.30(5) . . ?
N3 Pd1 I2 91.4(3) . . ?
N3 Pd1 I1 92.0(3) . . ?
C1 Pd1 I2 90.1(3) . . ?
C1 Pd1 I1 86.5(3) . . ?
C1 Pd1 N3 178.1(5) . . ?
I12 Pd6 I11 175.71(7) . . ?
N19 Pd6 I11 92.3(4) . . ?
N19 Pd6 I12 90.7(4) . . ?
C110 Pd6 I11 89.2(4) . . ?
C110 Pd6 I12 87.8(4) . . ?
C110 Pd6 N19 178.5(6) . . ?
I6 Pd3 I5 173.14(7) . . ?
N10 Pd3 I5 92.9(3) . . ?
N10 Pd3 I6 93.6(3) . . ?
C29 Pd3 I5 88.4(5) . . ?
C29 Pd3 I6 85.2(5) . . ?
C29 Pd3 N10 178.4(6) . . ?
I7 Pd4 I8 174.68(8) . . ?
N13 Pd4 I8 91.2(4) . . ?
N13 Pd4 I7 93.2(4) . . ?
C62 Pd4 I8 88.2(5) . . ?
C62 Pd4 I7 87.5(5) . . ?
C62 Pd4 N13 175.4(6) . . ?
I4 Pd2 I3 174.23(7) . . ?
C43 Pd2 I3 85.5(5) . . ?
C43 Pd2 I4 89.1(5) . . ?
C43 Pd2 N7 168.3(7) . . ?
C43 Pd2 N6 176.6(10) . . ?
N7 Pd2 I3 87.7(7) . . ?
N7 Pd2 I4 98.0(7) . . ?
N6 Pd2 I3 96.6(8) . . ?
N6 Pd2 I4 88.8(8) . . ?
I9 Pd5 I10 175.86(7) . . ?
N16 Pd5 I10 91.6(4) . . ?
N16 Pd5 I9 92.2(4) . . ?
C95 Pd5 I10 89.1(6) . . ?
C95 Pd5 I9 87.2(6) . . ?
C95 Pd5 N16 177.5(7) . . ?
C10 O3 C9 112.9(11) . . ?
C11 O4 C16 114.8(11) . . ?
C1 N1 C8 109.2(11) . . ?
C1 N1 C9 126.8(11) . . ?
C8 N1 C9 124.0(11) . . ?
C26 O6 C37 117.4(13) . . ?
C25 O5 C28 114.4(12) . . ?
C1 N2 C3 109.0(11) . . ?
C1 N2 C2 124.6(11) . . ?
C3 N2 C2 126.4(12) . . ?
C82 O10 C94 112.1(12) . . ?
C89 O12 C109 110.7(11) . . ?
C112 N17 C111 124.9(13) . . ?
C112 N17 C110 109.1(14) . . ?
C110 N17 C111 126.0(13) . . ?
C40 O1 C42 116.1(12) . . ?
C71 O8 C70 114.7(12) . . ?
C81 O9 C93 115.2(14) . . ?
C137 N10 Pd3 118.9(10) . . ?
C133 N10 Pd3 123.1(11) . . ?
C133 N10 C137 118.0(14) . . ?
C117 N18 C109 125.9(14) . . ?
C110 N18 C117 109.1(13) . . ?
C110 N18 C109 125.0(13) . . ?
C88 O11 C108 117.7(14) . . ?
C39 O2 C51 118.9(14) . . ?
C118 N19 Pd6 119.2(9) . . ?
C122 N19 Pd6 121.4(12) . . ?
C122 N19 C118 119.3(13) . . ?
C77 O7 C76 117.0(12) . . ?
C149 O18 C146 112.1(17) . . ?
C132 N3 Pd1 120.6(9) . . ?
C132 N3 C128 118.6(13) . . ?
C128 N3 Pd1 120.7(10) . . ?
C43 N5 C50 106.3(12) . . ?
C43 N5 C42 126.1(14) . . ?
C42 N5 C50 127.1(14) . . ?
O3 C10 C11 119.8(11) . . ?
O3 C10 C15 120.3(13) . . ?
C15 C10 C11 119.7(13) . . ?
N1 C1 Pd1 124.1(10) . . ?
N2 C1 Pd1 128.4(10) . . ?
N2 C1 N1 107.4(11) . . ?
C29 N8 C31 112.6(14) . . ?
C29 N8 C30 125.5(16) . . ?
C31 N8 C30 121.8(15) . . ?
N10 C137 H137 119.6 . . ?
C136 C137 N10 120.8(14) . . ?
C136 C137 H137 119.6 . . ?
C138 O14 C140 114(2) . . ?
C29 N9 C36 110.2(14) . . ?
C29 N9 C28 123.1(13) . . ?
C36 N9 C28 126.1(14) . . ?
N2 C3 C4 130.1(13) . . ?
C8 C3 N2 107.8(12) . . ?
C8 C3 C4 122.2(12) . . ?
N1 C8 C7 131.3(14) . . ?
C3 C8 N1 106.5(12) . . ?
C3 C8 C7 122.2(13) . . ?
C97 N15 C96 121.5(16) . . ?
C95 N15 C97 111.7(17) . . ?
C95 N15 C96 126.8(16) . . ?
N19 C118 H118 118.6 . . ?
C119 C118 N19 122.9(14) . . ?
C119 C118 H118 118.6 . . ?
O1 C40 C39 120.2(14) . . ?
C41 C40 O1 118.4(14) . . ?
C41 C40 C39 121.2(15) . . ?
C24 C18 C17 118.4(13) . . ?
C19 C18 C24 117.9(15) . . ?
C19 C18 C17 123.8(14) . . ?
H23A C23 H23B 107.7 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C14 C23 H23A 108.8 . . ?
C14 C23 H23B 108.8 . . ?
C14 C23 C22 113.7(11) . . ?
C45 N4 C44 122.8(15) . . ?
C43 N4 C45 109.4(14) . . ?
C43 N4 C44 127.8(15) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.3(14) . . ?
C6 C5 H5 118.8 . . ?
O7 C76 C71 116.5(13) . . ?
O7 C76 C75 126.7(14) . . ?
C75 C76 C71 116.7(15) . . ?
C123 N13 Pd4 116.1(14) . . ?
C127 N13 Pd4 123.2(14) . . ?
C127 N13 C123 120.7(19) . . ?
C141 O13 C139 110.8(17) . . ?
C107 N14 C94 127.0(16) . . ?
C95 N14 C107 109.5(15) . . ?
C95 N14 C94 123.5(15) . . ?
O4 C11 C10 114.3(13) . . ?
O4 C11 C12 128.3(12) . . ?
C12 C11 C10 117.4(12) . . ?
C64 N11 C62 110.7(13) . . ?
C64 N11 C63 125.9(16) . . ?
C62 N11 C63 123.3(16) . . ?
N3 C132 H132 119.4 . . ?
N3 C132 C131 121.2(14) . . ?
C131 C132 H132 119.4 . . ?
O3 C9 H9A 110.4 . . ?
O3 C9 H9B 110.4 . . ?
N1 C9 O3 106.7(11) . . ?
N1 C9 H9A 110.4 . . ?
N1 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
N3 C128 H128 118.5 . . ?
N3 C128 C129 123.0(15) . . ?
C129 C128 H128 118.5 . . ?
C147 O17 C148 112.0(19) . . ?
C3 C4 H4 122.2 . . ?
C5 C4 C3 115.7(14) . . ?
C5 C4 H4 122.2 . . ?
N18 C117 C116 128.1(16) . . ?
C112 C117 N18 106.3(14) . . ?
C112 C117 C116 125.6(14) . . ?
C18 C24 H24 119.5 . . ?
C25 C24 C18 121.1(14) . . ?
C25 C24 H24 119.5 . . ?
C11 C12 H12 118.2 . . ?
C11 C12 C13 123.5(15) . . ?
C13 C12 H12 118.2 . . ?
C10 C15 H15 119.4 . . ?
C10 C15 C14 121.1(13) . . ?
C14 C15 H15 119.5 . . ?
C62 N12 C69 112.8(14) . . ?
C62 N12 C70 121.4(16) . . ?
C69 N12 C70 123.8(14) . . ?
C132 C131 Cl1 118.7(13) . . ?
C130 C131 Cl1 121.8(13) . . ?
C130 C131 C132 119.5(16) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C112 C113 H113 122.2 . . ?
C114 C113 H113 122.2 . . ?
C114 C113 C112 115.7(18) . . ?
O12 C89 C90 119.7(14) . . ?
O12 C89 C88 121.2(15) . . ?
C90 C89 C88 119.0(14) . . ?
C128 C129 H129 121.1 . . ?
C128 C129 C130 117.9(15) . . ?
C130 C129 H129 121.1 . . ?
C89 C90 H90 118.8 . . ?
C89 C90 C91 122.5(16) . . ?
C91 C90 H90 118.8 . . ?
C8 C7 H7 123.1 . . ?
C6 C7 C8 113.9(14) . . ?
C6 C7 H7 123.1 . . ?
O11 C88 C89 114.5(14) . . ?
O11 C88 C87 127.7(16) . . ?
C87 C88 C89 117.8(16) . . ?
C38 C22 C23 117.4(13) . . ?
C38 C22 C21 120.1(15) . . ?
C21 C22 C23 122.4(14) . . ?
C137 C136 H136 119.5 . . ?
C137 C136 C135 121.0(16) . . ?
C135 C136 H136 119.5 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C18 C17 C13 114.0(12) . . ?
H17A C17 H17B 107.7 . . ?
C13 C17 H17A 108.8 . . ?
C13 C17 H17B 108.8 . . ?
C22 C38 H38 119.2 . . ?
C39 C38 C22 121.5(15) . . ?
C39 C38 H38 119.2 . . ?
C88 C87 H87 118.4 . . ?
C86 C87 C88 123.2(16) . . ?
C86 C87 H87 118.4 . . ?
C79 C84 C83 119.0(15) . . ?
C79 C84 C85 122.3(16) . . ?
C83 C84 C85 118.7(16) . . ?
N19 C122 H122 119.7 . . ?
N19 C122 C121 120.6(16) . . ?
C121 C122 H122 119.7 . . ?
C74 C73 C78 124.6(14) . . ?
C72 C73 C74 115.8(14) . . ?
C72 C73 C78 119.5(14) . . ?
C73 C74 C92 122.0(13) . . ?
C73 C74 C75 119.7(14) . . ?
C75 C74 C92 118.4(13) . . ?
C5 C6 C7 123.7(13) . . ?
C5 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C15 C14 C23 117.7(13) . . ?
C13 C14 C23 123.2(14) . . ?
C13 C14 C15 119.1(12) . . ?
O8 C71 C76 120.2(13) . . ?
C72 C71 O8 118.9(12) . . ?
C72 C71 C76 120.6(13) . . ?
C80 C81 O9 124.9(16) . . ?
C80 C81 C82 119.6(17) . . ?
C82 C81 O9 115.3(16) . . ?
N17 C111 H11A 109.5 . . ?
N17 C111 H11B 109.5 . . ?
N17 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C81 C80 H80 119.4 . . ?
C81 C80 C79 121.1(16) . . ?
C79 C80 H80 119.4 . . ?
C12 C13 C17 116.0(14) . . ?
C14 C13 C12 119.1(14) . . ?
C14 C13 C17 124.8(14) . . ?
O2 C39 C40 115.5(15) . . ?
O2 C39 C38 126.4(16) . . ?
C38 C39 C40 118.1(15) . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C21 121.6(16) . . ?
C21 C41 H41 119.2 . . ?
N17 C112 C117 108.2(12) . . ?
N17 C112 C113 133.3(16) . . ?
C117 C112 C113 118.5(16) . . ?
C45 C50 N5 109.0(13) . . ?
C45 C50 C49 121.6(14) . . ?
C49 C50 N5 129.4(14) . . ?
N17 C110 Pd6 125.2(13) . . ?
N18 C110 Pd6 127.4(11) . . ?
N18 C110 N17 107.3(12) . . ?
O12 C109 N18 105.4(11) . . ?
O12 C109 H10A 110.7 . . ?
O12 C109 H10B 110.7 . . ?
N18 C109 H10A 110.7 . . ?
N18 C109 H10B 110.7 . . ?
H10A C109 H10B 108.8 . . ?
C18 C19 C20 123.4(16) . . ?
C18 C19 C27 120.1(14) . . ?
C27 C19 C20 116.4(15) . . ?
C50 C45 N4 105.6(13) . . ?
C50 C45 C46 123.5(15) . . ?
C46 C45 N4 130.9(16) . . ?
C87 C86 C91 119.3(14) . . ?
C87 C86 C85 118.7(15) . . ?
C91 C86 C85 122.0(14) . . ?
C84 C79 C80 119.0(16) . . ?
C84 C79 C78 125.1(15) . . ?
C80 C79 C78 115.8(15) . . ?
C90 C91 C86 118.2(15) . . ?
C90 C91 C92 117.9(15) . . ?
C86 C91 C92 124.0(15) . . ?
O9 C93 H93A 109.5 . . ?
O9 C93 H93B 109.5 . . ?
O9 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C135 C134 Cl4 120.8(13) . . ?
C135 C134 C133 120.1(15) . . ?
C133 C134 Cl4 118.9(12) . . ?
C22 C21 C20 124.5(14) . . ?
C41 C21 C22 117.4(15) . . ?
C41 C21 C20 117.9(15) . . ?
N8 C29 Pd3 128.4(13) . . ?
N8 C29 N9 105.6(14) . . ?
N9 C29 Pd3 126.0(12) . . ?
C74 C92 C91 114.4(12) . . ?
C74 C92 H92A 108.7 . . ?
C74 C92 H92B 108.7 . . ?
C91 C92 H92A 108.7 . . ?
C91 C92 H92B 108.7 . . ?
H92A C92 H92B 107.6 . . ?
O10 C82 C81 121.7(16) . . ?
O10 C82 C83 118.2(17) . . ?
C81 C82 C83 120.1(18) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C47 C48 C49 122.0(18) . . ?
C136 C135 H135 121.1 . . ?
C134 C135 C136 117.8(15) . . ?
C134 C135 H135 121.1 . . ?
N10 C133 C134 122.2(15) . . ?
N10 C133 H133 118.9 . . ?
C134 C133 H133 118.9 . . ?
C45 C46 H46 122.9 . . ?
C47 C46 C45 114.3(17) . . ?
C47 C46 H46 122.9 . . ?
C19 C20 C21 111.8(12) . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C73 C78 C79 111.8(13) . . ?
C73 C78 H78A 109.3 . . ?
C73 C78 H78B 109.3 . . ?
C79 C78 H78A 109.3 . . ?
C79 C78 H78B 109.3 . . ?
H78A C78 H78B 107.9 . . ?
C106 N16 Pd5 121.6(16) . . ?
C106 N16 C102 118.3(19) . . ?
C102 N16 Pd5 120.0(15) . . ?
C31 C36 N9 107.1(15) . . ?
C35 C36 N9 129.9(18) . . ?
C35 C36 C31 123.0(18) . . ?
N5 C43 Pd2 120.0(11) . . ?
N4 C43 Pd2 130.3(13) . . ?
N4 C43 N5 109.6(14) . . ?
O1 C42 H42 127.8 . . ?
N5 C42 O1 104.5(12) . . ?
N5 C42 H42 127.8 . . ?
C142 O15 C144 100(2) . . ?
C121 C120 H120 119.5 . . ?
C121 C120 C119 121.1(16) . . ?
C119 C120 H120 119.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C24 C25 O5 116.9(14) . . ?
C24 C25 C26 121.9(15) . . ?
C26 C25 O5 120.9(14) . . ?
C145 O16 C143 94(2) . . ?
N13 C123 H123 120.4 . . ?
N13 C123 C124 119.1(18) . . ?
C124 C123 H123 120.4 . . ?
C50 C49 H49 122.4 . . ?
C48 C49 C50 115.2(16) . . ?
C48 C49 H49 122.4 . . ?
C19 C27 H27 119.2 . . ?
C26 C27 C19 121.5(14) . . ?
C26 C27 H27 119.2 . . ?
O5 C28 N9 106.2(12) . . ?
O5 C28 H28A 110.5 . . ?
O5 C28 H28B 110.5 . . ?
N9 C28 H28A 110.5 . . ?
N9 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C117 C116 H116 122.1 . . ?
C115 C116 C117 115.8(17) . . ?
C115 C116 H116 122.1 . . ?
C76 C75 C74 122.3(15) . . ?
C76 C75 H75 118.8 . . ?
C74 C75 H75 118.8 . . ?
C73 C72 H72 117.6 . . ?
C71 C72 C73 124.8(14) . . ?
C71 C72 H72 117.6 . . ?
O7 C77 H77A 109.5 . . ?
O7 C77 H77B 109.5 . . ?
O7 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C122 C121 Cl7 117.3(14) . . ?
C120 C121 Cl7 123.2(13) . . ?
C120 C121 C122 119.4(14) . . ?
N15 C97 C98 135(2) . . ?
C107 C97 N15 107.2(16) . . ?
C107 C97 C98 118(2) . . ?
C84 C83 H83 119.5 . . ?
C82 C83 C84 121.0(17) . . ?
C82 C83 H83 119.5 . . ?
C123 C124 Cl5 119.3(16) . . ?
C123 C124 C125 119.5(18) . . ?
C125 C124 Cl5 121.2(16) . . ?
C113 C114 H114 117.9 . . ?
C113 C114 C115 124.1(17) . . ?
C115 C114 H114 117.9 . . ?
N11 C64 C69 107.3(17) . . ?
N11 C64 C65 131.7(16) . . ?
C69 C64 C65 121.0(19) . . ?
N11 C62 Pd4 130.4(12) . . ?
N12 C62 Pd4 125.3(13) . . ?
N12 C62 N11 104.0(15) . . ?
C131 C130 C129 119.4(15) . . ?
C131 C130 H130 120.3 . . ?
C129 C130 H130 120.3 . . ?
C36 C31 N8 104.5(15) . . ?
C32 C31 N8 132(2) . . ?
C32 C31 C36 123(2) . . ?
C84 C85 C86 112.0(13) . . ?
C84 C85 H85A 109.2 . . ?
C84 C85 H85B 109.2 . . ?
C86 C85 H85A 109.2 . . ?
C86 C85 H85B 109.2 . . ?
H85A C85 H85B 107.9 . . ?
C69 C68 H68 122.9 . . ?
C69 C68 C67 114.1(19) . . ?
C67 C68 H68 122.9 . . ?
C97 C107 N14 105.8(17) . . ?
C97 C107 C101 125(2) . . ?
C101 C107 N14 130(2) . . ?
O2 C51 H51A 109.5 . . ?
O2 C51 H51B 109.5 . . ?
O2 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 C94 H94A 110.6 . . ?
O10 C94 H94B 110.6 . . ?
N14 C94 O10 105.9(15) . . ?
N14 C94 H94A 110.6 . . ?
N14 C94 H94B 110.6 . . ?
H94A C94 H94B 108.7 . . ?
C118 C119 C120 116.6(18) . . ?
C118 C119 H119 121.7 . . ?
C120 C119 H119 121.7 . . ?
O13 C139 H13A 108.5 . . ?
O13 C139 H13B 108.5 . . ?
O13 C139 C138 114.9(19) . . ?
H13A C139 H13B 107.5 . . ?
C138 C139 H13A 108.5 . . ?
C138 C139 H13B 108.5 . . ?
C124 C125 H125 120.5 . . ?
C126 C125 C124 119(2) . . ?
C126 C125 H125 120.5 . . ?
N12 C69 C64 104.9(16) . . ?
C68 C69 N12 130.7(17) . . ?
C68 C69 C64 124(2) . . ?
C116 C115 C114 120.2(18) . . ?
C68 C67 H67 117.8 . . ?
C68 C67 C66 124(2) . . ?
C66 C67 H67 117.8 . . ?
C125 C126 H126 120.2 . . ?
C125 C126 C127 120(2) . . ?
C127 C126 H126 120.2 . . ?
C48 C47 H47 118.3 . . ?
C46 C47 C48 123.3(16) . . ?
C46 C47 H47 118.3 . . ?
C97 C98 H98 120.9 . . ?
C99 C98 C97 118(2) . . ?
C99 C98 H98 120.9 . . ?
C36 C35 H35 122.5 . . ?
C36 C35 C34 115(2) . . ?
C34 C35 H35 122.5 . . ?
C104 C105 Cl6 118.6(19) . . ?
C104 C105 C106 121(2) . . ?
C106 C105 Cl6 120(2) . . ?
N15 C95 Pd5 128.6(15) . . ?
N15 C95 N14 105.8(15) . . ?
N14 C95 Pd5 125.5(13) . . ?
C31 C32 H32 122.6 . . ?
C33 C32 C31 115(2) . . ?
C33 C32 H32 122.6 . . ?
N13 C127 C126 121.9(19) . . ?
N13 C127 H127 119.1 . . ?
C126 C127 H127 119.1 . . ?
O15 C142 H14M 111.0 . . ?
O15 C142 H14N 111.0 . . ?
H14M C142 H14N 109.0 . . ?
C143 C142 O15 104(3) . . ?
C143 C142 H14M 111.0 . . ?
C143 C142 H14N 111.0 . . ?
O11 C108 H10C 109.5 . . ?
O11 C108 H10D 109.5 . . ?
O11 C108 H10E 109.5 . . ?
H10C C108 H10D 109.5 . . ?
H10C C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
O6 C37 H37A 109.5 . . ?
O6 C37 H37B 109.5 . . ?
O6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C67 C66 H66 119.8 . . ?
C65 C66 C67 120(2) . . ?
C65 C66 H66 119.8 . . ?
C98 C99 H99 118.8 . . ?
C98 C99 C100 122(2) . . ?
C100 C99 H99 118.8 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C64 C65 H65 122.1 . . ?
C66 C65 C64 115.8(18) . . ?
C66 C65 H65 122.1 . . ?
C107 C101 H101 121.9 . . ?
C100 C101 C107 116(2) . . ?
C100 C101 H101 121.9 . . ?
N11 C63 H63A 109.5 . . ?
N11 C63 H63B 109.5 . . ?
N11 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O8 C70 N12 102.4(13) . . ?
O8 C70 H70A 111.3 . . ?
O8 C70 H70B 111.3 . . ?
N12 C70 H70A 111.3 . . ?
N12 C70 H70B 111.3 . . ?
H70A C70 H70B 109.2 . . ?
C105 C104 H104 121.2 . . ?
C103 C104 C105 118(2) . . ?
C103 C104 H104 121.2 . . ?
O16 C143 H14O 110.2 . . ?
O16 C143 H14P 110.2 . . ?
C142 C143 O16 108(3) . . ?
C142 C143 H14O 110.2 . . ?
C142 C143 H14P 110.2 . . ?
H14O C143 H14P 108.5 . . ?
C99 C100 H100 119.8 . . ?
C101 C100 C99 120(3) . . ?
C101 C100 H100 119.8 . . ?
O17 C148 H14A 108.6 . . ?
O17 C148 H14B 108.6 . . ?
H14A C148 H14B 107.6 . . ?
C149 C148 O17 115(2) . . ?
C149 C148 H14A 108.6 . . ?
C149 C148 H14B 108.6 . . ?
O16 C145 H14Q 110.7 . . ?
O16 C145 H14R 110.7 . . ?
H14Q C145 H14R 108.8 . . ?
C144 C145 O16 105(3) . . ?
C144 C145 H14Q 110.7 . . ?
C144 C145 H14R 110.7 . . ?
C32 C33 H33 118.6 . . ?
C32 C33 C34 123(2) . . ?
C34 C33 H33 118.6 . . ?
O15 C144 C145 106(2) . . ?
O15 C144 H14S 110.5 . . ?
O15 C144 H14T 110.5 . . ?
C145 C144 H14S 110.5 . . ?
C145 C144 H14T 110.5 . . ?
H14S C144 H14T 108.6 . . ?
O18 C149 C148 116(2) . . ?
O18 C149 H14C 108.4 . . ?
O18 C149 H14D 108.4 . . ?
C148 C149 H14C 108.4 . . ?
C148 C149 H14D 108.4 . . ?
H14C C149 H14D 107.4 . . ?
O14 C140 H14I 108.8 . . ?
O14 C140 H14J 108.8 . . ?
H14I C140 H14J 107.7 . . ?
C141 C140 O14 114.0(18) . . ?
C141 C140 H14I 108.8 . . ?
C141 C140 H14J 108.8 . . ?
N16 C106 C105 122(2) . . ?
N16 C106 H106 118.8 . . ?
C105 C106 H106 118.8 . . ?
N15 C96 H96A 109.5 . . ?
N15 C96 H96B 109.5 . . ?
N15 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C35 C34 C33 121(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
O18 C146 H14E 108.1 . . ?
O18 C146 H14F 108.1 . . ?
O18 C146 C147 117(2) . . ?
H14E C146 H14F 107.3 . . ?
C147 C146 H14E 108.1 . . ?
C147 C146 H14F 108.1 . . ?
C104 C103 H103 119.7 . . ?
C104 C103 C102 121(3) . . ?
C102 C103 H103 119.7 . . ?
O13 C141 C140 120(2) . . ?
O13 C141 H14K 107.3 . . ?
O13 C141 H14L 107.3 . . ?
C140 C141 H14K 107.3 . . ?
C140 C141 H14L 107.3 . . ?
H14K C141 H14L 106.9 . . ?
N16 C102 C103 120(2) . . ?
N16 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
O17 C147 C146 116(3) . . ?
O17 C147 H14G 108.2 . . ?
O17 C147 H14H 108.2 . . ?
C146 C147 H14G 108.2 . . ?
C146 C147 H14H 108.2 . . ?
H14G C147 H14H 107.3 . . ?
O14 C138 C139 119(2) . . ?
O14 C138 H13C 107.6 . . ?
O14 C138 H13D 107.6 . . ?
C139 C138 H13C 107.6 . . ?
C139 C138 H13D 107.6 . . ?
H13C C138 H13D 107.0 . . ?
O6 C26 C25 117.9(13) . . ?
O6 C26 C27 124.6(13) . . ?
C25 C26 C27 117.4(14) . . ?
C55 C53 H53 120.0 . . ?
C55 C53 N7 120.0 . . ?
N7 C53 H53 120.0 . . ?
C53 C55 Cl2 120.5(9) . . ?
C57 C55 Cl2 119.3(9) . . ?
C57 C55 C53 120.0 . . ?
C55 C57 H57 120.0 . . ?
C59 C57 C55 120.0 . . ?
C59 C57 H57 120.0 . . ?
C57 C59 H59 120.0 . . ?
C57 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 N7 120.0 . . ?
N7 C60 H60 120.0 . . ?
C53 N7 Pd2 123.1(10) . . ?
C60 N7 Pd2 116.5(10) . . ?
C60 N7 C53 120.0 . . ?
C56 C54 H54 120.0 . . ?
C56 C54 C52 120.0 . . ?
C52 C54 H54 120.0 . . ?
C54 C56 H56 120.0 . . ?
C58 C56 C54 120.0 . . ?
C58 C56 H56 120.0 . . ?
C56 C58 Cl3 120.1(9) . . ?
C56 C58 C61 120.0 . . ?
C61 C58 Cl3 119.9(9) . . ?
C58 C61 H61 120.0 . . ?
N6 C61 C58 120.0 . . ?
N6 C61 H61 120.0 . . ?
C61 N6 Pd2 115.3(11) . . ?
C61 N6 C52 120.0 . . ?
C52 N6 Pd2 124.3(11) . . ?
C54 C52 H52 120.0 . . ?
N6 C52 C54 120.0 . . ?
N6 C52 H52 120.0 . . ?
C167 O25 C168 107(3) . . ?
O25 C168 H16P 110.1 . . ?
O25 C168 H16Q 110.1 . . ?
O25 C168 C167 108(3) . 2_566 ?
H16P C168 H16Q 108.4 . . ?
C167 C168 H16P 110.1 2_566 . ?
C167 C168 H16Q 110.1 2_566 . ?
O25 C167 C168 106(2) . 2_566 ?
O25 C167 H16R 110.4 . . ?
O25 C167 H16S 110.4 . . ?
C168 C167 H16R 110.4 2_566 . ?
C168 C167 H16S 110.4 2_566 . ?
H16R C167 H16S 108.6 . . ?
C159 O27 C162 106(2) . . ?
C158 O26 C161 121(2) . . ?
O26 C158 H15A 107.8 . . ?
O26 C158 H15B 107.8 . . ?
O26 C158 C159 118(2) . . ?
H15A C158 H15B 107.1 . . ?
C159 C158 H15A 107.8 . . ?
C159 C158 H15B 107.8 . . ?
O26 C161 H16D 109.9 . . ?
O26 C161 H16E 109.9 . . ?
O26 C161 C162 109(2) . . ?
H16D C161 H16E 108.3 . . ?
C162 C161 H16D 109.9 . . ?
C162 C161 H16E 109.9 . . ?
O27 C159 H15C 109.8 . . ?
O27 C159 H15D 109.8 . . ?
C158 C159 O27 109(2) . . ?
C158 C159 H15C 109.8 . . ?
C158 C159 H15D 109.8 . . ?
H15C C159 H15D 108.3 . . ?
O27 C162 C161 106(2) . . ?
O27 C162 H16F 110.6 . . ?
O27 C162 H16G 110.6 . . ?
C161 C162 H16F 110.6 . . ?
C161 C162 H16G 110.6 . . ?
H16F C162 H16G 108.7 . . ?
H15E C155 H15F 108.0 . . ?
O21 C155 H15E 109.3 . . ?
O21 C155 H15F 109.3 . . ?
O21 C155 C154 112(2) . . ?
C154 C155 H15E 109.3 . . ?
C154 C155 H15F 109.3 . . ?
H15G C156 H15H 107.8 . . ?
O21 C156 H15G 109.0 . . ?
O21 C156 H15H 109.0 . . ?
C157 C156 H15G 109.0 . . ?
C157 C156 H15H 109.0 . . ?
C157 C156 O21 113(2) . . ?
C155 O21 C156 100(2) . . ?
C156 C157 H15I 109.9 . . ?
C156 C157 H15J 109.9 . . ?
H15I C157 H15J 108.3 . . ?
O22 C157 C156 109(2) . . ?
O22 C157 H15I 109.9 . . ?
O22 C157 H15J 109.9 . . ?
C157 O22 C154 106(3) . . ?
C155 C154 H15K 110.0 . . ?
C155 C154 H15L 110.0 . . ?
O22 C154 C155 109(2) . . ?
O22 C154 H15K 110.0 . . ?
O22 C154 H15L 110.0 . . ?
H15K C154 H15L 108.3 . . ?
C165 O24 C164 111(2) . . ?
H15M C152 H15N 108.8 . . ?
C151 C152 H15M 110.6 . . ?
C151 C152 H15N 110.6 . . ?
O20 C152 H15M 110.6 . . ?
O20 C152 H15N 110.6 . . ?
O20 C152 C151 106(2) . . ?
H15O C153 H15P 108.1 . . ?
O20 C153 H15O 109.6 . . ?
O20 C153 H15P 109.6 . . ?
C150 C153 H15O 109.6 . . ?
C150 C153 H15P 109.6 . . ?
C150 C153 O20 110(2) . . ?
C151 O19 C150 108(2) . . ?
C166 O23 C163 110(2) . . ?
C152 C151 H15Q 109.7 . . ?
C152 C151 H15R 109.7 . . ?
O19 C151 C152 110(2) . . ?
O19 C151 H15Q 109.7 . . ?
O19 C151 H15R 109.7 . . ?
H15Q C151 H15R 108.2 . . ?
O24 C164 H16H 109.0 . . ?
O24 C164 H16I 109.0 . . ?
O24 C164 C163 113(2) . . ?
H16H C164 H16I 107.8 . . ?
C163 C164 H16H 109.0 . . ?
C163 C164 H16I 109.0 . . ?
C152 O20 C153 106(2) . . ?
O23 C163 H16J 109.7 . . ?
O23 C163 H16K 109.7 . . ?
C164 C163 O23 110(2) . . ?
C164 C163 H16J 109.7 . . ?
C164 C163 H16K 109.7 . . ?
H16J C163 H16K 108.2 . . ?
O23 C166 H16L 108.7 . . ?
O23 C166 H16M 108.7 . . ?
O23 C166 C165 114(2) . . ?
H16L C166 H16M 107.6 . . ?
C165 C166 H16L 108.7 . . ?
C165 C166 H16M 108.7 . . ?
C153 C150 O19 108(2) . . ?
C153 C150 H15S 110.1 . . ?
C153 C150 H15T 110.1 . . ?
O19 C150 H15S 110.1 . . ?
O19 C150 H15T 110.1 . . ?
H15S C150 H15T 108.5 . . ?
O24 C165 C166 109(2) . . ?
O24 C165 H16N 109.8 . . ?
O24 C165 H16O 109.8 . . ?
C166 C165 H16N 109.8 . . ?
C166 C165 H16O 109.8 . . ?
H16N C165 H16O 108.2 . . ?

_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 2.557
_oxdiff_exptl_absorpt_empirical_full_min 0.502
####################################################################### 
# 
# 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_shelxt_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1905412'
loop_
_audit_author_name
_audit_author_address
'Michaele Hardie'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             2019-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
trans-(3-chloropyridyl)-1-(2-methoxyphenyoxy)methyl-3-benzyllbenzimidazol-2-ylidene palladium(II) iodide
;
_chemical_formula_moiety         '2(C27 H24 Cl I2 N3 O2 Pd)'
_chemical_formula_sum            'C54 H48 Cl2 I4 N6 O4 Pd2'
_chemical_formula_weight         1636.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4620 1.7350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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                   11.02430(10)
_cell_length_b                   14.5623(2)
_cell_length_c                   35.8034(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.4410(10)
_cell_angle_gamma                90
_cell_volume                     5685.58(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21345
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      1.10
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    2.783
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9872
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 7.0.048: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            74794
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.502
_diffrn_reflns_theta_min         1.115
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   'Diamond Light Source Beamline I19-1'
_diffrn_radiation_monochromator  'Silicon 111'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7865
_reflns_number_total             11597
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.949
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         11597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.044
_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)+(0.0752P)²+11.1322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1574
_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 Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C29(H29A,H29B), C42(H42A,H42B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C13(H13), C40(H40), C50(H50), C39(H39), C12(H12), C10(H10), C4(H4),
 C37(H37), C52(H52), C54(H54), C27(H27), C26(H26), C38(H38), C31(H31), C53(H53),
  C11(H11), C25(H25), C47(H47), C20(H20), C44(H44), C35(H35), C19(H19),
 C45(H45), C46(H46), C32(H32), C17(H17), C7(H7), C6(H6), C8(H8), C33(H33),
 C18(H18), C5(H5), C34(H34)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.38210(5) 0.14541(4) 0.63930(2) 0.06629(16) Uani 1 1 d . . . . .
I3 I 0.41057(6) 0.40145(4) 0.88105(2) 0.07286(18) Uani 1 1 d . . . . .
I4 I 0.60011(5) 0.72843(4) 0.89616(2) 0.07300(18) Uani 1 1 d . . . . .
Pd2 Pd 0.49884(5) 0.56770(4) 0.89102(2) 0.05724(16) Uani 1 1 d . . . . .
Pd1 Pd 0.47581(5) 0.30762(4) 0.63143(2) 0.05765(17) Uani 1 1 d . . . . .
I2 I 0.53913(5) 0.47718(4) 0.62254(2) 0.07808(19) Uani 1 1 d . . . . .
Cl1 Cl 0.5083(2) 0.31895(17) 0.78982(6) 0.0840(6) Uani 1 1 d . . . . .
Cl2 Cl 0.1378(2) 0.52171(18) 0.98883(8) 0.0898(7) Uani 1 1 d . . . . .
O4 O 0.3491(5) 0.6145(4) 0.76402(16) 0.0729(15) Uani 1 1 d . . . . .
O1 O 0.1848(5) 0.4771(4) 0.59612(17) 0.0724(15) Uani 1 1 d . . . . .
N4 N 0.5152(6) 0.5593(4) 0.80824(16) 0.0563(14) Uani 1 1 d . . . . .
N5 N 0.6903(5) 0.5374(4) 0.84329(17) 0.0563(14) Uani 1 1 d . . . . .
N3 N 0.5799(6) 0.2997(4) 0.68494(18) 0.0624(16) Uani 1 1 d . . . . .
N2 N 0.4095(5) 0.2872(4) 0.54823(17) 0.0587(15) Uani 1 1 d . . . . .
N6 N 0.4317(6) 0.5840(4) 0.94348(17) 0.0602(15) Uani 1 1 d . . . . .
N1 N 0.2603(5) 0.3439(4) 0.57330(17) 0.0583(15) Uani 1 1 d . . . . .
O2 O -0.0555(5) 0.4635(4) 0.57623(18) 0.0796(16) Uani 1 1 d . . . . .
O3 O 0.3584(6) 0.6954(5) 0.70117(17) 0.0874(18) Uani 1 1 d . . . . .
C3 C 0.5954(7) 0.2929(5) 0.5151(2) 0.0605(18) Uani 1 1 d . . . . .
C1 C 0.3786(6) 0.3143(5) 0.5812(2) 0.0561(17) Uani 1 1 d . . . . .
C36 C 0.7114(7) 0.5341(5) 0.8054(2) 0.0604(18) Uani 1 1 d . . . . .
C28 C 0.5707(7) 0.5528(5) 0.8442(2) 0.0577(18) Uani 1 1 d . . . . .
C23 C 0.5247(8) 0.3075(5) 0.7158(2) 0.065(2) Uani 1 1 d . . . . .
H23 H 0.4384 0.3162 0.7127 0.078 Uiso 1 1 calc R . . . .
C9 C 0.3114(7) 0.2997(5) 0.5185(2) 0.0605(19) Uani 1 1 d . . . . .
C41 C 0.6004(7) 0.5466(5) 0.7834(2) 0.0544(17) Uani 1 1 d . . . . .
C2 C 0.5299(7) 0.2459(5) 0.5446(2) 0.0636(19) Uani 1 1 d . . . . .
H2A H 0.5177 0.1803 0.5377 0.076 Uiso 1 1 calc R . . . .
H2B H 0.5830 0.2488 0.5694 0.076 Uiso 1 1 calc R . . . .
C14 C 0.2175(7) 0.3366(5) 0.5350(2) 0.0590(18) Uani 1 1 d . . . . .
C13 C 0.1058(8) 0.3602(6) 0.5138(2) 0.068(2) Uani 1 1 d . . . . .
H13 H 0.0413 0.3865 0.5251 0.082 Uiso 1 1 calc R . . . .
C40 C 0.5901(7) 0.5464(5) 0.7438(2) 0.0627(19) Uani 1 1 d . . . . .
H40 H 0.5135 0.5545 0.7281 0.075 Uiso 1 1 calc R . . . .
C29 C 0.7853(7) 0.5278(6) 0.8761(2) 0.065(2) Uani 1 1 d . . . . .
H29A H 0.7502 0.5446 0.8991 0.078 Uiso 1 1 calc R . . . .
H29B H 0.8525 0.5715 0.8737 0.078 Uiso 1 1 calc R . . . .
C16 C 0.1067(8) 0.5172(6) 0.6192(3) 0.074(2) Uani 1 1 d . . . . .
C50 C 0.3188(8) 0.5556(6) 0.9481(2) 0.067(2) Uani 1 1 d . . . . .
H50 H 0.2639 0.5333 0.9271 0.080 Uiso 1 1 calc R . . . .
C39 C 0.6979(8) 0.5337(6) 0.7288(2) 0.068(2) Uani 1 1 d . . . . .
H39 H 0.6950 0.5329 0.7021 0.082 Uiso 1 1 calc R . . . .
C42 C 0.3808(7) 0.5623(6) 0.7971(2) 0.068(2) Uani 1 1 d . . . . .
H42A H 0.3491 0.4990 0.7928 0.081 Uiso 1 1 calc R . . . .
H42B H 0.3424 0.5896 0.8178 0.081 Uiso 1 1 calc R . . . .
C30 C 0.8375(8) 0.4330(6) 0.8809(2) 0.070(2) Uani 1 1 d . . . . .
C21 C -0.0192(8) 0.5084(6) 0.6086(3) 0.070(2) Uani 1 1 d . . . . .
C12 C 0.0932(8) 0.3439(6) 0.4760(2) 0.071(2) Uani 1 1 d . . . . .
H12 H 0.0182 0.3588 0.4605 0.086 Uiso 1 1 calc R . . . .
C10 C 0.2984(7) 0.2829(5) 0.4802(2) 0.0637(19) Uani 1 1 d . . . . .
H10 H 0.3628 0.2567 0.4688 0.076 Uiso 1 1 calc R . . . .
C4 C 0.6740(8) 0.2416(6) 0.4975(2) 0.070(2) Uani 1 1 d . . . . .
H4 H 0.6858 0.1783 0.5034 0.084 Uiso 1 1 calc R . . . .
C15 C 0.1916(7) 0.3809(5) 0.6013(2) 0.0635(19) Uani 1 1 d . . . . .
H15A H 0.1082 0.3541 0.5981 0.076 Uiso 1 1 calc R . . . .
H15B H 0.2333 0.3662 0.6270 0.076 Uiso 1 1 calc R . . . .
C37 C 0.8207(7) 0.5239(6) 0.7908(2) 0.068(2) Uani 1 1 d . . . . .
H37 H 0.8977 0.5186 0.8065 0.082 Uiso 1 1 calc R . . . .
C52 C 0.3628(9) 0.5901(6) 1.0148(2) 0.070(2) Uani 1 1 d . . . . .
H52 H 0.3391 0.5904 1.0392 0.084 Uiso 1 1 calc R . . . .
C54 C 0.5079(8) 0.6155(5) 0.9732(2) 0.066(2) Uani 1 1 d . . . . .
H54 H 0.5873 0.6358 0.9697 0.080 Uiso 1 1 calc R . . . .
C27 C 0.7028(8) 0.2888(6) 0.6897(2) 0.070(2) Uani 1 1 d . . . . .
H27 H 0.7441 0.2853 0.6683 0.084 Uiso 1 1 calc R . . . .
C26 C 0.7689(8) 0.2826(6) 0.7255(3) 0.076(2) Uani 1 1 d . . . . .
H26 H 0.8550 0.2730 0.7282 0.091 Uiso 1 1 calc R . . . .
C43 C 0.3640(7) 0.7098(6) 0.7672(3) 0.069(2) Uani 1 1 d . . . . .
C38 C 0.8096(8) 0.5222(6) 0.7516(2) 0.073(2) Uani 1 1 d . . . . .
H38 H 0.8810 0.5128 0.7401 0.088 Uiso 1 1 calc R . . . .
C24 C 0.5890(9) 0.3033(5) 0.7518(2) 0.070(2) Uani 1 1 d . . . . .
C51 C 0.2826(8) 0.5592(6) 0.9841(2) 0.069(2) Uani 1 1 d . . . . .
C48 C 0.3640(8) 0.7543(6) 0.7317(2) 0.070(2) Uani 1 1 d . . . . .
C31 C 0.7727(9) 0.3546(7) 0.8714(3) 0.076(2) Uani 1 1 d . . . . .
H31 H 0.6899 0.3596 0.8597 0.092 Uiso 1 1 calc R . . . .
C53 C 0.4738(9) 0.6194(6) 1.0097(2) 0.075(2) Uani 1 1 d . . . . .
H53 H 0.5293 0.6425 1.0303 0.090 Uiso 1 1 calc R . . . .
C11 C 0.1894(8) 0.3055(6) 0.4597(2) 0.073(2) Uani 1 1 d . . . . .
H11 H 0.1777 0.2950 0.4332 0.088 Uiso 1 1 calc R . . . .
C25 C 0.7142(9) 0.2899(6) 0.7569(3) 0.073(2) Uani 1 1 d . . . . .
H25 H 0.7602 0.2859 0.7815 0.088 Uiso 1 1 calc R . . . .
C47 C 0.3726(8) 0.8481(7) 0.7304(3) 0.076(2) Uani 1 1 d . . . . .
H47 H 0.3707 0.8785 0.7068 0.091 Uiso 1 1 calc R . . . .
C20 C -0.0936(8) 0.5489(6) 0.6313(3) 0.077(2) Uani 1 1 d . . . . .
H20 H -0.1802 0.5443 0.6249 0.092 Uiso 1 1 calc R . . . .
C44 C 0.3788(9) 0.7597(6) 0.7985(3) 0.077(2) Uani 1 1 d . . . . .
H44 H 0.3836 0.7303 0.8224 0.092 Uiso 1 1 calc R . . . .
C35 C 0.9577(9) 0.4233(7) 0.9005(3) 0.081(2) Uani 1 1 d . . . . .
H35 H 1.0045 0.4764 0.9086 0.097 Uiso 1 1 calc R . . . .
C19 C -0.0444(9) 0.5962(6) 0.6635(3) 0.083(3) Uani 1 1 d . . . . .
H19 H -0.0978 0.6227 0.6790 0.100 Uiso 1 1 calc R . . . .
C45 C 0.3874(10) 0.8545(7) 0.7967(3) 0.092(3) Uani 1 1 d . . . . .
H45 H 0.3958 0.8896 0.8193 0.111 Uiso 1 1 calc R . . . .
C46 C 0.3840(9) 0.8975(7) 0.7631(3) 0.085(3) Uani 1 1 d . . . . .
H46 H 0.3896 0.9626 0.7622 0.102 Uiso 1 1 calc R . . . .
C32 C 0.8220(10) 0.2697(7) 0.8781(3) 0.086(3) Uani 1 1 d . . . . .
H32 H 0.7760 0.2166 0.8696 0.103 Uiso 1 1 calc R . . . .
C17 C 0.1577(9) 0.5640(7) 0.6498(3) 0.092(3) Uani 1 1 d . . . . .
H17 H 0.2443 0.5691 0.6554 0.111 Uiso 1 1 calc R . . . .
C7 C 0.6380(10) 0.4194(8) 0.4750(3) 0.096(3) Uani 1 1 d . . . . .
H7 H 0.6229 0.4807 0.4664 0.115 Uiso 1 1 calc R . . . .
C6 C 0.7191(9) 0.3678(9) 0.4604(3) 0.100(4) Uani 1 1 d . . . . .
H6 H 0.7642 0.3936 0.4423 0.120 Uiso 1 1 calc R . . . .
C8 C 0.5744(9) 0.3832(7) 0.5032(3) 0.088(3) Uani 1 1 d . . . . .
H8 H 0.5177 0.4203 0.5139 0.105 Uiso 1 1 calc R . . . .
C33 C 0.9410(12) 0.2613(9) 0.8975(3) 0.106(4) Uani 1 1 d . . . . .
H33 H 0.9762 0.2025 0.9034 0.128 Uiso 1 1 calc R . . . .
C18 C 0.0818(9) 0.6058(6) 0.6735(3) 0.089(3) Uani 1 1 d . . . . .
H18 H 0.1156 0.6390 0.6955 0.106 Uiso 1 1 calc R . . . .
C5 C 0.7373(9) 0.2830(9) 0.4706(3) 0.092(3) Uani 1 1 d . . . . .
H5 H 0.7952 0.2477 0.4595 0.111 Uiso 1 1 calc R . . . .
C22 C -0.1860(8) 0.4507(7) 0.5650(3) 0.100(3) Uani 1 1 d . . . . .
H22A H -0.2004 0.4175 0.5410 0.150 Uiso 1 1 calc GR . . . .
H22B H -0.2265 0.5108 0.5621 0.150 Uiso 1 1 calc GR . . . .
H22C H -0.2195 0.4153 0.5844 0.150 Uiso 1 1 calc GR . . . .
C34 C 1.0060(10) 0.3398(8) 0.9079(3) 0.093(3) Uani 1 1 d . . . . .
H34 H 1.0875 0.3348 0.9206 0.112 Uiso 1 1 calc R . . . .
C49 C 0.3823(12) 0.7392(8) 0.6662(3) 0.108(4) Uani 1 1 d . . . . .
H49A H 0.3936 0.6918 0.6476 0.162 Uiso 1 1 calc GR . . . .
H49B H 0.4566 0.7767 0.6713 0.162 Uiso 1 1 calc GR . . . .
H49C H 0.3126 0.7783 0.6563 0.162 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
I1 Pd1 2.6099(8) . ?
I3 Pd2 2.6141(8) . ?
I4 Pd2 2.5881(8) . ?
Pd2 N6 2.131(6) . ?
Pd2 C28 1.969(7) . ?
Pd1 I2 2.5983(8) . ?
Pd1 N3 2.087(7) . ?
Pd1 C1 1.957(7) . ?
Cl1 C24 1.746(9) . ?
Cl2 C51 1.720(9) . ?
O4 C42 1.408(9) . ?
O4 C43 1.400(10) . ?
O1 C16 1.405(10) . ?
O1 C15 1.413(9) . ?
N4 C28 1.344(9) . ?
N4 C41 1.397(9) . ?
N4 C42 1.477(10) . ?
N5 C36 1.409(9) . ?
N5 C28 1.343(9) . ?
N5 C29 1.462(9) . ?
N3 C23 1.341(10) . ?
N3 C27 1.349(10) . ?
N2 C1 1.334(9) . ?
N2 C9 1.413(10) . ?
N2 C2 1.481(10) . ?
N6 C50 1.344(10) . ?
N6 C54 1.337(10) . ?
N1 C1 1.363(9) . ?
N1 C14 1.386(9) . ?
N1 C15 1.445(10) . ?
O2 C21 1.340(10) . ?
O2 C22 1.448(11) . ?
O3 C48 1.384(10) . ?
O3 C49 1.463(11) . ?
C3 C2 1.526(10) . ?
C3 C4 1.366(11) . ?
C3 C8 1.391(12) . ?
C36 C41 1.368(11) . ?
C36 C37 1.391(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(11) . ?
C9 C14 1.374(11) . ?
C9 C10 1.381(11) . ?
C41 C40 1.407(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C14 C13 1.393(11) . ?
C13 H13 0.9500 . ?
C13 C12 1.358(12) . ?
C40 H40 0.9500 . ?
C40 C39 1.385(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.496(12) . ?
C16 C21 1.391(12) . ?
C16 C17 1.340(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.403(11) . ?
C39 H39 0.9500 . ?
C39 C38 1.384(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C30 C31 1.363(12) . ?
C30 C35 1.413(12) . ?
C21 C20 1.370(12) . ?
C12 H12 0.9500 . ?
C12 C11 1.401(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.355(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C38 1.392(11) . ?
C52 H52 0.9500 . ?
C52 C51 1.381(12) . ?
C52 C53 1.334(13) . ?
C54 H54 0.9500 . ?
C54 C53 1.410(12) . ?
C27 H27 0.9500 . ?
C27 C26 1.382(12) . ?
C26 H26 0.9500 . ?
C26 C25 1.356(12) . ?
C43 C48 1.426(12) . ?
C43 C44 1.326(12) . ?
C38 H38 0.9500 . ?
C24 C25 1.379(13) . ?
C48 C47 1.372(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.358(13) . ?
C53 H53 0.9500 . ?
C11 H11 0.9500 . ?
C25 H25 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.364(13) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(13) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(13) . ?
C35 H35 0.9500 . ?
C35 C34 1.338(14) . ?
C19 H19 0.9500 . ?
C19 C18 1.392(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.354(13) . ?
C46 H46 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.398(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.416(13) . ?
C7 H7 0.9500 . ?
C7 C6 1.332(15) . ?
C7 C8 1.413(14) . ?
C6 H6 0.9500 . ?
C6 C5 1.295(15) . ?
C8 H8 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.371(16) . ?
C18 H18 0.9500 . ?
C5 H5 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C34 H34 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
I4 Pd2 I3 174.45(3) . . ?
N6 Pd2 I3 93.06(18) . . ?
N6 Pd2 I4 92.19(18) . . ?
C28 Pd2 I3 88.3(2) . . ?
C28 Pd2 I4 86.4(2) . . ?
C28 Pd2 N6 176.7(3) . . ?
I2 Pd1 I1 172.33(3) . . ?
N3 Pd1 I1 91.37(18) . . ?
N3 Pd1 I2 92.51(18) . . ?
C1 Pd1 I1 88.4(2) . . ?
C1 Pd1 I2 87.8(2) . . ?
C1 Pd1 N3 179.6(3) . . ?
C43 O4 C42 117.1(7) . . ?
C16 O1 C15 111.1(6) . . ?
C28 N4 C41 110.3(6) . . ?
C28 N4 C42 123.9(6) . . ?
C41 N4 C42 125.0(6) . . ?
C36 N5 C29 124.8(6) . . ?
C28 N5 C36 109.2(6) . . ?
C28 N5 C29 126.0(6) . . ?
C23 N3 Pd1 119.7(5) . . ?
C23 N3 C27 118.3(7) . . ?
C27 N3 Pd1 122.0(5) . . ?
C1 N2 C9 111.1(6) . . ?
C1 N2 C2 123.2(6) . . ?
C9 N2 C2 125.7(6) . . ?
C50 N6 Pd2 121.5(5) . . ?
C54 N6 Pd2 118.8(5) . . ?
C54 N6 C50 119.5(7) . . ?
C1 N1 C14 110.8(6) . . ?
C1 N1 C15 123.9(6) . . ?
C14 N1 C15 125.3(6) . . ?
C21 O2 C22 117.4(8) . . ?
C48 O3 C49 114.5(8) . . ?
C4 C3 C2 118.0(7) . . ?
C4 C3 C8 117.6(8) . . ?
C8 C3 C2 124.2(8) . . ?
N2 C1 Pd1 128.4(6) . . ?
N2 C1 N1 105.8(6) . . ?
N1 C1 Pd1 125.7(5) . . ?
C41 C36 N5 106.9(6) . . ?
C41 C36 C37 123.2(7) . . ?
C37 C36 N5 129.8(7) . . ?
N4 C28 Pd2 128.6(6) . . ?
N5 C28 Pd2 123.9(6) . . ?
N5 C28 N4 107.5(6) . . ?
N3 C23 H23 118.9 . . ?
N3 C23 C24 122.2(8) . . ?
C24 C23 H23 118.9 . . ?
C14 C9 N2 105.6(7) . . ?
C14 C9 C10 121.5(8) . . ?
C10 C9 N2 132.9(8) . . ?
N4 C41 C40 132.9(7) . . ?
C36 C41 N4 106.1(6) . . ?
C36 C41 C40 121.0(7) . . ?
N2 C2 C3 113.6(6) . . ?
N2 C2 H2A 108.8 . . ?
N2 C2 H2B 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N1 C14 C13 131.8(8) . . ?
C9 C14 N1 106.7(7) . . ?
C9 C14 C13 121.5(7) . . ?
C14 C13 H13 121.5 . . ?
C12 C13 C14 117.0(8) . . ?
C12 C13 H13 121.5 . . ?
C41 C40 H40 121.8 . . ?
C39 C40 C41 116.4(7) . . ?
C39 C40 H40 121.8 . . ?
N5 C29 H29A 108.9 . . ?
N5 C29 H29B 108.9 . . ?
N5 C29 C30 113.4(6) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C21 C16 O1 118.3(8) . . ?
C17 C16 O1 118.2(8) . . ?
C17 C16 C21 123.5(9) . . ?
N6 C50 H50 120.2 . . ?
N6 C50 C51 119.6(8) . . ?
C51 C50 H50 120.2 . . ?
C40 C39 H39 119.1 . . ?
C38 C39 C40 121.9(8) . . ?
C38 C39 H39 119.1 . . ?
O4 C42 N4 111.0(6) . . ?
O4 C42 H42A 109.4 . . ?
O4 C42 H42B 109.4 . . ?
N4 C42 H42A 109.4 . . ?
N4 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C31 C30 C29 124.4(8) . . ?
C31 C30 C35 117.4(9) . . ?
C35 C30 C29 117.7(8) . . ?
O2 C21 C16 116.1(8) . . ?
O2 C21 C20 126.5(8) . . ?
C20 C21 C16 117.3(9) . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.9(8) . . ?
C11 C12 H12 119.6 . . ?
C9 C10 H10 121.6 . . ?
C11 C10 C9 116.8(8) . . ?
C11 C10 H10 121.6 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(9) . . ?
C5 C4 H4 120.2 . . ?
O1 C15 N1 107.6(6) . . ?
O1 C15 H15A 110.2 . . ?
O1 C15 H15B 110.2 . . ?
N1 C15 H15A 110.2 . . ?
N1 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C36 C37 H37 122.3 . . ?
C36 C37 C38 115.5(8) . . ?
C38 C37 H37 122.3 . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C53 C52 C51 119.2(8) . . ?
N6 C54 H54 119.0 . . ?
N6 C54 C53 121.9(8) . . ?
C53 C54 H54 119.0 . . ?
N3 C27 H27 119.7 . . ?
N3 C27 C26 120.6(8) . . ?
C26 C27 H27 119.7 . . ?
C27 C26 H26 119.1 . . ?
C25 C26 C27 121.7(9) . . ?
C25 C26 H26 119.1 . . ?
O4 C43 C48 113.1(8) . . ?
C44 C43 O4 127.6(8) . . ?
C44 C43 C48 119.2(8) . . ?
C39 C38 C37 122.1(8) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C23 C24 Cl1 118.2(7) . . ?
C25 C24 Cl1 122.0(7) . . ?
C25 C24 C23 119.8(8) . . ?
C50 C51 Cl2 118.2(7) . . ?
C52 C51 Cl2 121.3(7) . . ?
C52 C51 C50 120.5(8) . . ?
O3 C48 C43 114.7(8) . . ?
C47 C48 O3 125.7(8) . . ?
C47 C48 C43 119.6(8) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.5(9) . . ?
C32 C31 H31 118.8 . . ?
C52 C53 C54 119.2(8) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C12 C11 H11 118.8 . . ?
C10 C11 C12 122.4(8) . . ?
C10 C11 H11 118.8 . . ?
C26 C25 C24 117.3(8) . . ?
C26 C25 H25 121.3 . . ?
C24 C25 H25 121.3 . . ?
C48 C47 H47 120.2 . . ?
C46 C47 C48 119.6(9) . . ?
C46 C47 H47 120.2 . . ?
C21 C20 H20 119.6 . . ?
C21 C20 C19 120.8(8) . . ?
C19 C20 H20 119.6 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.5(9) . . ?
C45 C44 H44 119.7 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.4(10) . . ?
C34 C35 H35 119.8 . . ?
C20 C19 H19 119.3 . . ?
C20 C19 C18 121.4(9) . . ?
C18 C19 H19 119.3 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(10) . . ?
C46 C45 H45 119.7 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 C47 120.5(10) . . ?
C45 C46 H46 119.8 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(10) . . ?
C33 C32 H32 120.3 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(9) . . ?
C18 C17 H17 120.2 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.1(10) . . ?
C8 C7 H7 120.0 . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 120.9(10) . . ?
C5 C6 H6 119.5 . . ?
C3 C8 C7 119.6(9) . . ?
C3 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118.4(11) . . ?
C34 C33 H33 120.8 . . ?
C19 C18 C17 117.2(10) . . ?
C19 C18 H18 121.4 . . ?
C17 C18 H18 121.4 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(10) . . ?
C6 C5 H5 119.0 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C35 C34 C33 121.9(10) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
O3 C49 H49A 109.5 . . ?
O3 C49 H49B 109.5 . . ?
O3 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
