# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_Compound9

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H31 Cl2 N3 O3 Pd'
_chemical_formula_sum            'C28 H31 Cl2 N3 O3 Pd'
_chemical_formula_weight         634.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.3881(4)
_cell_length_b                   17.1311(6)
_cell_length_c                   26.0983(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6432.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.04


_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.773
_shelx_estimated_absorpt_T_min   0.768
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7683
_exptl_absorpt_correction_T_max  0.8484
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40590
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.422
_diffrn_reflns_theta_max         27.148
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13994
_reflns_number_gt                11853
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1671P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         13994
_refine_ls_number_parameters     669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1447
_refine_ls_wR_factor_gt          0.1335
_refine_ls_goodness_of_fit_ref   0.684
_refine_ls_restrained_S_all      0.684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.050 0.750 0.000 281 131 ' '
2 0.074 0.016 0.229 116 51 ' '
3 -0.075 0.516 0.271 116 50 ' '
4 0.023 0.250 0.500 281 131 ' '
5 0.187 0.481 0.184 12 5 ' '
6 0.323 0.515 0.687 13 6 ' '
7 0.425 -0.016 0.729 115 50 ' '
8 0.576 0.484 0.772 115 50 ' '
9 0.687 0.019 0.816 12 5 ' '
10 0.813 0.981 0.316 11 5 ' '
_platon_squeeze_details          
;
 It was not possible to unambiguously identify the disordered solvent(s).
 Since there are 484 electrons in all which gives 60.8 electrons per
 asymmetric unit, it is possible that this unit contains 1 molecule of
 chloroform (58 electrons) or 1 molecule of isopropyl ether (also, 58
 electrons). This gives 464 electrons, not too far away from the number
 of electrons estimated by PLATON SQUEEZE. The refinements without and
 with SQUEEZE treatment gave R1 factors of 13.51% and 4.39%, respectively,
 and thus the solvent-masking improved the result by 67.5%. 
 The doubt in identifying the disordered molecules prevented their
 explicit inclusion into the CIF.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8279(5) 0.5686(4) 1.0495(2) 0.0192(13) Uani 1 1 d . . . . .
H1 H 0.8713 0.5268 1.0614 0.023 Uiso 1 1 calc R U . . .
C2 C 0.8828(5) 0.6437(4) 1.0399(3) 0.0234(14) Uani 1 1 d . . . . .
H2A H 0.9144 0.6398 1.0063 0.028 Uiso 1 1 calc R U . . .
H2B H 0.8391 0.6882 1.0383 0.028 Uiso 1 1 calc R U . . .
C2O C 0.7286(7) 0.5965(6) 1.1787(3) 0.041(2) Uani 1 1 d . . . . .
H2O1 H 0.7638 0.5964 1.2108 0.062 Uiso 1 1 calc R U . . .
H2O2 H 0.6820 0.5548 1.1795 0.062 Uiso 1 1 calc R U . . .
H2O3 H 0.6975 0.6469 1.1745 0.062 Uiso 1 1 calc R U . . .
C3 C 0.9545(5) 0.6593(4) 1.0808(3) 0.0223(13) Uani 1 1 d . . . . .
C4 C 0.9410(5) 0.7136(4) 1.1187(3) 0.0257(14) Uani 1 1 d . . . . .
H4 H 0.8866 0.7449 1.1185 0.031 Uiso 1 1 calc R U . . .
C5 C 1.0060(5) 0.7232(5) 1.1575(3) 0.0275(16) Uani 1 1 d . . . . .
H5 H 0.9953 0.7609 1.1836 0.033 Uiso 1 1 calc R U . . .
C6 C 1.0843(5) 0.6797(5) 1.1587(3) 0.0281(16) Uani 1 1 d . . . . .
C7 C 1.1026(6) 0.6243(5) 1.1204(3) 0.0304(16) Uani 1 1 d . . . . .
H7 H 1.1580 0.5941 1.1208 0.037 Uiso 1 1 calc R U . . .
C8 C 1.0365(5) 0.6149(5) 1.0817(3) 0.0303(17) Uani 1 1 d . . . . .
H8 H 1.0473 0.5776 1.0554 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7530(5) 0.5822(4) 1.0904(3) 0.0227(14) Uani 1 1 d . . . . .
C10 C 0.8152(5) 0.5048(4) 0.9650(3) 0.0189(13) Uani 1 1 d . . . . .
C11 C 0.6611(5) 0.4992(4) 0.9259(3) 0.0224(14) Uani 1 1 d . . . . .
C12 C 0.6295(5) 0.5775(5) 0.9193(3) 0.0348(18) Uani 1 1 d . . . . .
C13 C 0.5336(6) 0.5858(6) 0.9228(4) 0.046(2) Uani 1 1 d . . . . .
H13 H 0.5087 0.6369 0.9197 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4736(7) 0.5272(7) 0.9303(4) 0.052(3) Uani 1 1 d . . . . .
H14 H 0.4089 0.5376 0.9325 0.062 Uiso 1 1 calc R U . . .
C15 C 0.5066(6) 0.4497(6) 0.9351(3) 0.038(2) Uani 1 1 d . . . . .
H15 H 0.4638 0.4081 0.9401 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6003(6) 0.4343(5) 0.9324(3) 0.0330(18) Uani 1 1 d . . . . .
C17 C 0.6379(7) 0.3530(6) 0.9358(4) 0.042(2) Uani 1 1 d . . . . .
H17A H 0.7058 0.3544 0.9327 0.063 Uiso 1 1 calc R U . . .
H17B H 0.6119 0.3214 0.9079 0.063 Uiso 1 1 calc R U . . .
H17C H 0.6207 0.3301 0.9688 0.063 Uiso 1 1 calc R U . . .
C18 C 0.6939(7) 0.6417(6) 0.9085(4) 0.046(2) Uani 1 1 d . . . . .
H18A H 0.6589 0.6903 0.9045 0.069 Uiso 1 1 calc R U . . .
H18B H 0.7281 0.6305 0.8769 0.069 Uiso 1 1 calc R U . . .
H18C H 0.7379 0.6470 0.9370 0.069 Uiso 1 1 calc R U . . .
C20 C 0.9331(5) 0.4008(4) 1.0122(3) 0.0206(13) Uani 1 1 d . . . . .
C21 C 0.9183(5) 0.3070(4) 1.0881(3) 0.0252(15) Uani 1 1 d . . . . .
C22 C 0.9636(6) 0.3289(5) 1.1329(3) 0.0333(17) Uani 1 1 d . . . . .
C23 C 0.9553(7) 0.2766(6) 1.1737(3) 0.043(2) Uani 1 1 d . . . . .
H23 H 0.9866 0.2877 1.2049 0.051 Uiso 1 1 calc R U . . .
C24 C 0.9030(7) 0.2093(6) 1.1699(3) 0.044(2) Uani 1 1 d . . . . .
H24 H 0.8977 0.1752 1.1985 0.053 Uiso 1 1 calc R U . . .
C25 C 0.8588(7) 0.1917(5) 1.1250(3) 0.040(2) Uani 1 1 d . . . . .
H25 H 0.8229 0.1453 1.1227 0.048 Uiso 1 1 calc R U . . .
C26 C 0.8655(5) 0.2404(4) 1.0825(3) 0.0266(15) Uani 1 1 d . . . . .
C27 C 0.8150(6) 0.2208(5) 1.0346(3) 0.0340(18) Uani 1 1 d . . . . .
H27A H 0.8275 0.2609 1.0087 0.051 Uiso 1 1 calc R U . . .
H27B H 0.7482 0.2187 1.0416 0.051 Uiso 1 1 calc R U . . .
H27C H 0.8362 0.1700 1.0220 0.051 Uiso 1 1 calc R U . . .
C28 C 1.0151(7) 0.4045(6) 1.1386(4) 0.046(2) Uani 1 1 d . . . . .
H28A H 1.0406 0.4083 1.1734 0.069 Uiso 1 1 calc R U . . .
H28B H 0.9725 0.4482 1.1326 0.069 Uiso 1 1 calc R U . . .
H28C H 1.0660 0.4066 1.1137 0.069 Uiso 1 1 calc R U . . .
C40 C 0.9456(5) 1.0019(4) 0.7192(2) 0.0201(12) Uani 1 1 d . . . . .
C41 C 0.8258(5) 1.0980(4) 0.7044(3) 0.0220(14) Uani 1 1 d . . . . .
C42 C 0.7341(5) 1.0699(5) 0.7020(3) 0.0329(18) Uani 1 1 d . . . . .
C43 C 0.6651(6) 1.1178(6) 0.7195(4) 0.044(2) Uani 1 1 d . . . . .
H43 H 0.6023 1.1008 0.7184 0.053 Uiso 1 1 calc R U . . .
C44 C 0.6860(7) 1.1907(5) 0.7387(4) 0.042(2) Uani 1 1 d . . . . .
H44 H 0.6370 1.2233 0.7505 0.051 Uiso 1 1 calc R U . . .
C45 C 0.7751(6) 1.2169(5) 0.7412(3) 0.0353(18) Uani 1 1 d . . . . .
H45 H 0.7879 1.2669 0.7553 0.042 Uiso 1 1 calc R U . . .
C46 C 0.8474(5) 1.1710(4) 0.7231(3) 0.0240(14) Uani 1 1 d . . . . .
C47 C 0.9439(6) 1.2005(5) 0.7247(4) 0.0396(19) Uani 1 1 d . . . . .
H47A H 0.9440 1.2543 0.7374 0.059 Uiso 1 1 calc R U . . .
H47B H 0.9706 1.1992 0.6902 0.059 Uiso 1 1 calc R U . . .
H47C H 0.9811 1.1676 0.7476 0.059 Uiso 1 1 calc R U . . .
C48 C 0.7153(6) 0.9909(6) 0.6824(5) 0.052(3) Uani 1 1 d . . . . .
H48A H 0.7739 0.9661 0.6723 0.078 Uiso 1 1 calc R U . . .
H48B H 0.6741 0.9943 0.6526 0.078 Uiso 1 1 calc R U . . .
H48C H 0.6854 0.9597 0.7092 0.078 Uiso 1 1 calc R U . . .
C50 C 0.9804(5) 0.8592(4) 0.6714(3) 0.0225(14) Uani 1 1 d . . . . .
C51 C 0.8917(5) 0.7370(4) 0.6431(3) 0.0241(15) Uani 1 1 d . . . . .
C52 C 0.9139(5) 0.7043(4) 0.5954(3) 0.0266(15) Uani 1 1 d . . . . .
C53 C 0.8619(6) 0.6396(4) 0.5812(3) 0.0300(17) Uani 1 1 d . . . . .
H53 H 0.8730 0.6153 0.5491 0.036 Uiso 1 1 calc R U . . .
C54 C 0.7931(5) 0.6100(5) 0.6138(3) 0.0305(17) Uani 1 1 d . . . . .
H54 H 0.7566 0.5670 0.6028 0.037 Uiso 1 1 calc R U . . .
C55 C 0.7774(5) 0.6420(5) 0.6614(3) 0.0283(16) Uani 1 1 d . . . . .
H55 H 0.7329 0.6187 0.6835 0.034 Uiso 1 1 calc R U . . .
C56 C 0.8247(5) 0.7067(4) 0.6773(3) 0.0248(15) Uani 1 1 d . . . . .
C57 C 0.8084(5) 0.7447(5) 0.7277(3) 0.0286(16) Uani 1 1 d . . . . .
H57A H 0.7610 0.7155 0.7467 0.043 Uiso 1 1 calc R U . . .
H57B H 0.7870 0.7984 0.7223 0.043 Uiso 1 1 calc R U . . .
H57C H 0.8664 0.7454 0.7473 0.043 Uiso 1 1 calc R U . . .
C58 C 0.9822(6) 0.7390(5) 0.5599(3) 0.0382(19) Uani 1 1 d . . . . .
H58A H 1.0126 0.7835 0.5765 0.057 Uiso 1 1 calc R U . . .
H58B H 0.9503 0.7568 0.5289 0.057 Uiso 1 1 calc R U . . .
H58C H 1.0290 0.6998 0.5508 0.057 Uiso 1 1 calc R U . . .
C60 C 0.9591(5) 0.9533(4) 0.8083(2) 0.0224(13) Uani 1 1 d . . . . .
H60 H 1.0156 0.9268 0.7944 0.027 Uiso 1 1 calc R U . . .
C61 C 0.9900(5) 1.0088(5) 0.8524(3) 0.0285(16) Uani 1 1 d . . . . .
H61A H 1.0277 0.9791 0.8774 0.034 Uiso 1 1 calc R U . . .
H61B H 1.0295 1.0509 0.8381 0.034 Uiso 1 1 calc R U . . .
C62 C 0.9078(5) 1.0445(4) 0.8793(3) 0.0242(15) Uani 1 1 d . . . . .
C63 C 0.8688(5) 1.0103(5) 0.9221(3) 0.0287(16) Uani 1 1 d . . . . .
H63 H 0.8958 0.9639 0.9354 0.034 Uiso 1 1 calc R U . . .
C64 C 0.7910(6) 1.0417(5) 0.9464(3) 0.0339(18) Uani 1 1 d . . . . .
H64 H 0.7648 1.0166 0.9755 0.041 Uiso 1 1 calc R U . . .
C65 C 0.7523(5) 1.1105(4) 0.9274(3) 0.0257(15) Uani 1 1 d . . . . .
C66 C 0.7897(6) 1.1465(5) 0.8848(3) 0.0313(17) Uani 1 1 d . . . . .
H66 H 0.7624 1.1929 0.8717 0.038 Uiso 1 1 calc R U . . .
C67 C 0.8670(6) 1.1149(4) 0.8613(3) 0.0291(16) Uani 1 1 d . . . . .
H67 H 0.8933 1.1406 0.8325 0.035 Uiso 1 1 calc R U . . .
C68 C 0.8932(5) 0.8918(4) 0.8272(3) 0.0253(15) Uani 1 1 d . . . . .
C69 C 0.8765(9) 0.7795(5) 0.8788(5) 0.058(3) Uani 1 1 d . . . . .
H69A H 0.9150 0.7448 0.8998 0.087 Uiso 1 1 calc R U . . .
H69B H 0.8480 0.7496 0.8510 0.087 Uiso 1 1 calc R U . . .
H69C H 0.8276 0.8027 0.9002 0.087 Uiso 1 1 calc R U . . .
N1 N 0.7781(4) 0.5414(3) 1.0050(2) 0.0214(12) Uani 1 1 d . . . . .
H1N H 0.7177 0.5499 1.0042 0.026 Uiso 1 1 calc R U . . .
N2 N 0.7611(4) 0.4852(4) 0.9268(2) 0.0215(12) Uani 1 1 d . . . . .
H2N H 0.7866 0.4622 0.9001 0.026 Uiso 1 1 calc R U . . .
N3 N 0.9245(4) 0.3582(3) 1.0458(2) 0.0214(12) Uani 1 1 d . . . . .
N4 N 0.9006(4) 1.0479(3) 0.6880(2) 0.0236(12) Uani 1 1 d . . . . .
H4N H 0.9167 1.0484 0.6554 0.028 Uiso 1 1 calc R U . . .
N5 N 0.9402(5) 0.8043(3) 0.6583(2) 0.0248(12) Uani 1 1 d . . . . .
N6 N 0.9157(4) 0.9973(3) 0.7670(2) 0.0221(12) Uani 1 1 d . . . . .
H6N H 0.8648 1.0233 0.7746 0.027 Uiso 1 1 calc R U . . .
O1 O 0.6725(4) 0.5881(4) 1.0813(2) 0.0383(14) Uani 1 1 d . . . . .
O2 O 0.7910(4) 0.5837(3) 1.13640(19) 0.0291(12) Uani 1 1 d . . . . .
O3 O 1.1466(4) 0.6919(4) 1.1978(2) 0.0402(14) Uani 1 1 d . . . . .
H3 H 1.1937 0.6637 1.1932 0.060 Uiso 1 1 calc R U . . .
O4 O 0.8113(4) 0.8905(4) 0.8152(2) 0.0350(13) Uani 1 1 d . . . . .
O5 O 0.9344(5) 0.8416(3) 0.8573(2) 0.0431(15) Uani 1 1 d . . . . .
O6 O 0.6749(4) 1.1436(4) 0.9499(2) 0.0364(14) Uani 1 1 d . . . . .
H6 H 0.6586 1.1167 0.9752 0.055 Uiso 1 1 calc R U . . .
Cl1 Cl 1.11016(12) 0.45063(11) 0.95227(7) 0.0290(4) Uani 1 1 d . . . . .
Cl2 Cl 0.96201(12) 0.58528(10) 0.90630(6) 0.0253(3) Uani 1 1 d . . . . .
Cl3 Cl 1.18812(13) 0.87403(11) 0.66617(7) 0.0288(4) Uani 1 1 d . . . . .
Cl4 Cl 1.14339(12) 1.04569(11) 0.72782(7) 0.0293(4) Uani 1 1 d . . . . .
Pd1 Pd 0.94950(3) 0.48023(3) 0.96082(2) 0.01690(13) Uani 1 1 d . . . . .
Pd2 Pd 1.05658(3) 0.94401(3) 0.69527(2) 0.01809(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.442(8) . ?
C1 C9 1.535(10) . ?
C1 C2 1.531(9) . ?
C1 H1 1.0000 . ?
C2 C3 1.508(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2O O2 1.439(10) . ?
C2O H2O1 0.9800 . ?
C2O H2O2 0.9800 . ?
C2O H2O3 0.9800 . ?
C3 C4 1.371(10) . ?
C3 C8 1.405(10) . ?
C4 C5 1.388(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.351(11) . ?
C5 H5 0.9500 . ?
C6 O3 1.375(9) . ?
C6 C7 1.403(11) . ?
C7 C8 1.397(11) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 O1 1.187(9) . ?
C9 O2 1.318(9) . ?
C10 N2 1.308(9) . ?
C10 N1 1.331(9) . ?
C10 Pd1 1.980(7) . ?
C11 N2 1.460(9) . ?
C11 C12 1.427(12) . ?
C11 C16 1.423(11) . ?
C12 C13 1.390(12) . ?
C12 C18 1.465(13) . ?
C13 C14 1.338(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.497(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 N3 1.146(9) . ?
C20 Pd1 1.925(7) . ?
C21 C26 1.379(11) . ?
C21 C22 1.389(11) . ?
C21 N3 1.414(9) . ?
C22 C23 1.396(12) . ?
C22 C28 1.501(13) . ?
C23 C24 1.381(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.368(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.483(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C40 N4 1.306(9) . ?
C40 N6 1.321(8) . ?
C40 Pd2 1.981(7) . ?
C41 C46 1.377(10) . ?
C41 C42 1.406(10) . ?
C41 N4 1.442(9) . ?
C42 C43 1.367(13) . ?
C42 C48 1.472(13) . ?
C43 C44 1.378(14) . ?
C43 H43 0.9500 . ?
C44 C45 1.361(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.478(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 N5 1.156(9) . ?
C50 Pd2 1.924(7) . ?
C51 C56 1.412(11) . ?
C51 N5 1.404(9) . ?
C51 C52 1.402(10) . ?
C52 C53 1.387(11) . ?
C52 C58 1.476(12) . ?
C53 C54 1.400(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.366(11) . ?
C55 H55 0.9500 . ?
C56 C57 1.486(11) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 N6 1.456(8) . ?
C60 C68 1.500(10) . ?
C60 C61 1.557(11) . ?
C60 H60 1.0000 . ?
C61 C62 1.505(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.381(10) . ?
C62 C67 1.422(11) . ?
C63 C64 1.395(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.394(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(11) . ?
C65 O6 1.380(9) . ?
C66 C67 1.381(12) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 O4 1.220(10) . ?
C68 O5 1.307(9) . ?
C69 O5 1.464(11) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
N1 H1N 0.8800 . ?
N2 H2N 0.8800 . ?
N4 H4N 0.8800 . ?
N6 H6N 0.8800 . ?
O3 H3 0.8400 . ?
O6 H6 0.8400 . ?
Cl1 Pd1 2.3771(17) . ?
Cl2 Pd1 2.3012(17) . ?
Cl3 Pd2 2.3658(18) . ?
Cl4 Pd2 2.3057(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C9 105.1(5) . . ?
N1 C1 C2 113.3(5) . . ?
C9 C1 C2 110.4(5) . . ?
N1 C1 H1 109.3 . . ?
C9 C1 H1 109.3 . . ?
C2 C1 H1 109.3 . . ?
C3 C2 C1 112.7(6) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
O2 C2O H2O1 109.5 . . ?
O2 C2O H2O2 109.5 . . ?
H2O1 C2O H2O2 109.5 . . ?
O2 C2O H2O3 109.5 . . ?
H2O1 C2O H2O3 109.5 . . ?
H2O2 C2O H2O3 109.5 . . ?
C4 C3 C8 118.3(7) . . ?
C4 C3 C2 122.4(6) . . ?
C8 C3 C2 119.3(6) . . ?
C3 C4 C5 120.8(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 120.9(7) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
O3 C6 C7 120.6(7) . . ?
O3 C6 C5 118.5(7) . . ?
C7 C6 C5 120.9(7) . . ?
C6 C7 C8 117.7(7) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C7 C8 C3 121.4(7) . . ?
C7 C8 H8 119.3 . . ?
C3 C8 H8 119.3 . . ?
O1 C9 O2 125.9(7) . . ?
O1 C9 C1 123.9(7) . . ?
O2 C9 C1 110.2(6) . . ?
N2 C10 N1 118.7(6) . . ?
N2 C10 Pd1 118.9(5) . . ?
N1 C10 Pd1 122.4(5) . . ?
N2 C11 C12 118.1(6) . . ?
N2 C11 C16 118.4(7) . . ?
C12 C11 C16 123.5(7) . . ?
C13 C12 C11 113.9(8) . . ?
C13 C12 C18 124.3(9) . . ?
C11 C12 C18 121.8(7) . . ?
C14 C13 C12 124.9(9) . . ?
C14 C13 H13 117.5 . . ?
C12 C13 H13 117.5 . . ?
C13 C14 C15 120.1(8) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.2(8) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 117.3(8) . . ?
C15 C16 C17 122.0(8) . . ?
C11 C16 C17 120.7(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C20 Pd1 174.3(6) . . ?
C26 C21 C22 124.9(7) . . ?
C26 C21 N3 117.7(7) . . ?
C22 C21 N3 117.4(7) . . ?
C23 C22 C28 121.3(8) . . ?
C23 C22 C21 115.4(8) . . ?
C28 C22 C21 123.3(8) . . ?
C22 C23 C24 121.9(8) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C25 119.9(8) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 121.3(9) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C21 C26 C25 116.7(8) . . ?
C21 C26 C27 123.1(7) . . ?
C25 C26 C27 120.1(8) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C40 N6 117.7(6) . . ?
N4 C40 Pd2 120.3(5) . . ?
N6 C40 Pd2 122.0(5) . . ?
C46 C41 C42 122.6(7) . . ?
C46 C41 N4 118.5(6) . . ?
C42 C41 N4 118.9(7) . . ?
C43 C42 C41 117.4(8) . . ?
C43 C42 C48 122.3(8) . . ?
C41 C42 C48 120.2(8) . . ?
C42 C43 C44 120.5(8) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 121.4(8) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 120.2(8) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 117.8(7) . . ?
C45 C46 C47 120.0(7) . . ?
C41 C46 C47 122.2(7) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C50 Pd2 174.6(6) . . ?
C56 C51 N5 117.5(7) . . ?
C56 C51 C52 124.7(7) . . ?
N5 C51 C52 117.8(7) . . ?
C53 C52 C51 115.7(7) . . ?
C53 C52 C58 120.8(7) . . ?
C51 C52 C58 123.2(7) . . ?
C52 C53 C54 120.5(7) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C55 C54 C53 121.3(7) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C56 C55 C54 121.1(7) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C51 116.5(7) . . ?
C55 C56 C57 123.1(7) . . ?
C51 C56 C57 120.4(7) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C52 C58 H58A 109.5 . . ?
C52 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C52 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N6 C60 C68 109.6(6) . . ?
N6 C60 C61 110.7(6) . . ?
C68 C60 C61 111.5(6) . . ?
N6 C60 H60 108.3 . . ?
C68 C60 H60 108.3 . . ?
C61 C60 H60 108.3 . . ?
C62 C61 C60 111.6(6) . . ?
C62 C61 H61A 109.3 . . ?
C60 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C60 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
C63 C62 C67 117.4(7) . . ?
C63 C62 C61 121.6(7) . . ?
C67 C62 C61 121.0(7) . . ?
C64 C63 C62 122.0(7) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C63 C64 C65 119.0(7) . . ?
C63 C64 H64 120.5 . . ?
C65 C64 H64 120.5 . . ?
C64 C65 C66 120.5(7) . . ?
C64 C65 O6 121.3(7) . . ?
C66 C65 O6 118.1(7) . . ?
C67 C66 C65 119.8(7) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C62 121.2(7) . . ?
C66 C67 H67 119.4 . . ?
C62 C67 H67 119.4 . . ?
O4 C68 O5 125.5(7) . . ?
O4 C68 C60 122.6(7) . . ?
O5 C68 C60 111.9(7) . . ?
O5 C69 H69A 109.5 . . ?
O5 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
O5 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C10 N1 C1 125.8(6) . . ?
C10 N1 H1N 117.1 . . ?
C1 N1 H1N 117.1 . . ?
C10 N2 C11 123.8(6) . . ?
C10 N2 H2N 118.1 . . ?
C11 N2 H2N 118.1 . . ?
C20 N3 C21 177.1(7) . . ?
C40 N4 C41 122.8(6) . . ?
C40 N4 H4N 118.6 . . ?
C41 N4 H4N 118.6 . . ?
C50 N5 C51 179.1(8) . . ?
C40 N6 C60 126.2(6) . . ?
C40 N6 H6N 116.9 . . ?
C60 N6 H6N 116.9 . . ?
C9 O2 C2O 116.2(6) . . ?
C6 O3 H3 109.5 . . ?
C68 O5 C69 116.8(8) . . ?
C65 O6 H6 109.5 . . ?
C20 Pd1 C10 89.5(3) . . ?
C20 Pd1 Cl2 173.3(2) . . ?
C10 Pd1 Cl2 86.8(2) . . ?
C20 Pd1 Cl1 91.9(2) . . ?
C10 Pd1 Cl1 177.8(2) . . ?
Cl2 Pd1 Cl1 91.87(7) . . ?
C50 Pd2 C40 91.2(3) . . ?
C50 Pd2 Cl4 177.0(2) . . ?
C40 Pd2 Cl4 86.7(2) . . ?
C50 Pd2 Cl3 88.2(2) . . ?
C40 Pd2 Cl3 179.4(2) . . ?
Cl4 Pd2 Cl3 93.88(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N Cl3 0.88 2.33 3.170(6) 160.9 4_746
N4 H4N Cl2 0.88 2.46 3.220(6) 145.3 4_756
O3 H3 O4 0.84 1.94 2.778(8) 173.3 3_567
O6 H6 Cl1 0.84 2.32 3.162(6) 176.4 3_467

_refine_diff_density_max         1.065
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.189

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1000547'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound11

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H35 Cl2 N3 O2 Pd, C H Cl3, 2(C2 H10 O)'
_chemical_formula_sum            'C32 H56 Cl5 N3 O4 Pd'
_chemical_formula_weight         830.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7792(7)
_cell_length_b                   16.8591(9)
_cell_length_c                   17.8453(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3844.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3756
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      21.03

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.868
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7715
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27200
_diffrn_reflns_av_unetI/netI     0.1006
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.662
_diffrn_reflns_theta_max         27.242
_diffrn_reflns_theta_full        26.300
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8552
_reflns_number_gt                4971
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0925P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(7)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8552
_refine_ls_number_parameters     319
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1744
_refine_ls_wR_factor_gt          0.1555
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.019 0.250 0.000 359 171 ' '
2 -0.034 0.750 0.500 359 171 ' '
_platon_squeeze_details          
;
 On the basis of synthetic conditions one can identify the disordered solvent
 present in the void.
 Since there are 342 electrons in the unit cell this gives 85.5 electrons per
 asymmetric unit and thus it is possible that this unit contains 2 molecules of
 diethyl ether (84 electrons). This gives 336 electrons per unit cell
 not too far away from the number of electrons estimated by
 PLATON SQUEEZE (342). The refinements without and with SQUEEZE treatment
 gave R1 factors of 9.49% and 6.59%, respectively. Therefore, the
 solvent-masking improved the results by 30.6%. 
 The disordered molecules were explicitly included into the CIF.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3378(10) 0.9002(7) -0.0768(6) 0.068(3) Uani 1 1 d . . . . .
H1A H 0.2879 0.9316 -0.0464 0.081 Uiso 1 1 calc R U . . .
H1B H 0.3004 0.8542 -0.0984 0.081 Uiso 1 1 calc R U . . .
C2 C 0.3860(11) 0.9518(8) -0.1392(6) 0.075(4) Uani 1 1 d . . . . .
H2A H 0.3508 0.9424 -0.1878 0.090 Uiso 1 1 calc R U . . .
H2B H 0.3817 1.0089 -0.1266 0.090 Uiso 1 1 calc R U . . .
C3 C 0.4984(12) 0.9237(8) -0.1411(6) 0.080(5) Uani 1 1 d . . . . .
H3A H 0.5450 0.9652 -0.1617 0.096 Uiso 1 1 calc R U . . .
H3B H 0.5054 0.8750 -0.1717 0.096 Uiso 1 1 calc R U . . .
C4 C 0.5241(10) 0.9069(6) -0.0580(5) 0.057(3) Uani 1 1 d . . . . .
H4 H 0.5827 0.8680 -0.0534 0.068 Uiso 1 1 calc R U . . .
C5 C 0.5482(11) 0.9832(5) -0.0145(5) 0.053(3) Uani 1 1 d . . . . .
C6 C 0.6737(9) 1.0936(7) -0.0134(6) 0.060(3) Uani 1 1 d . . . . .
C7 C 0.6987(16) 1.0867(13) 0.0680(9) 0.139(8) Uani 1 1 d . . . . .
H7A H 0.7445 1.0409 0.0761 0.209 Uiso 1 1 calc R U . . .
H7B H 0.6338 1.0797 0.0965 0.209 Uiso 1 1 calc R U . . .
H7C H 0.7342 1.1350 0.0849 0.209 Uiso 1 1 calc R U . . .
C8 C 0.5917(13) 1.1556(8) -0.0272(10) 0.101(5) Uani 1 1 d . . . . .
H8A H 0.5986 1.1980 0.0101 0.152 Uiso 1 1 calc R U . . .
H8B H 0.5221 1.1315 -0.0232 0.152 Uiso 1 1 calc R U . . .
H8C H 0.6008 1.1778 -0.0775 0.152 Uiso 1 1 calc R U . . .
C9 C 0.7656(13) 1.1081(8) -0.0599(8) 0.100(5) Uani 1 1 d . . . . .
H9A H 0.7493 1.1489 -0.0973 0.149 Uiso 1 1 calc R U . . .
H9B H 0.7857 1.0589 -0.0854 0.149 Uiso 1 1 calc R U . . .
H9C H 0.8236 1.1262 -0.0283 0.149 Uiso 1 1 calc R U . . .
C10 C 0.4188(8) 0.8291(5) 0.0302(6) 0.048(3) Uani 1 1 d . . . . .
C11 C 0.3015(11) 0.7583(10) 0.1135(8) 0.0856(14) Uani 1 1 d . U . . .
C12 C 0.3020(10) 0.6747(10) 0.1066(8) 0.0856(14) Uani 1 1 d . U . . .
C13 C 0.2788(10) 0.6336(10) 0.1685(8) 0.0856(14) Uani 1 1 d . U . . .
H13 H 0.2805 0.5772 0.1672 0.103 Uiso 1 1 calc R U . . .
C14 C 0.2525(10) 0.6720(10) 0.2345(8) 0.0856(14) Uani 1 1 d . U . . .
H14 H 0.2409 0.6403 0.2778 0.103 Uiso 1 1 calc R U . . .
C15 C 0.2419(10) 0.7526(10) 0.2418(8) 0.0856(14) Uani 1 1 d . U . . .
H15 H 0.2201 0.7750 0.2881 0.103 Uiso 1 1 calc R U . . .
C16 C 0.2644(10) 0.8040(10) 0.1776(8) 0.0856(14) Uani 1 1 d . U . . .
C17 C 0.2496(10) 0.8889(9) 0.1743(8) 0.0856(14) Uani 1 1 d . U . . .
H17A H 0.3080 0.9131 0.1469 0.128 Uiso 1 1 calc R U . . .
H17B H 0.2471 0.9105 0.2252 0.128 Uiso 1 1 calc R U . . .
H17C H 0.1838 0.9007 0.1484 0.128 Uiso 1 1 calc R U . . .
C18 C 0.3277(11) 0.6339(9) 0.0334(8) 0.0856(14) Uani 1 1 d . U . . .
H18A H 0.4026 0.6393 0.0230 0.128 Uiso 1 1 calc R U . . .
H18B H 0.2874 0.6583 -0.0072 0.128 Uiso 1 1 calc R U . . .
H18C H 0.3096 0.5775 0.0371 0.128 Uiso 1 1 calc R U . . .
C20 C 0.5125(8) 0.8656(6) 0.1669(6) 0.047(2) Uani 1 1 d . . . . .
C21 C 0.4807(8) 0.9383(6) 0.2910(5) 0.047(3) Uani 1 1 d . . . . .
C22 C 0.4814(8) 0.8894(6) 0.3503(6) 0.055(3) Uani 1 1 d . . . . .
C23 C 0.4597(9) 0.9237(7) 0.4201(6) 0.062(3) Uani 1 1 d . . . . .
H23 H 0.4600 0.8914 0.4637 0.075 Uiso 1 1 calc R U . . .
C24 C 0.4378(9) 1.0035(8) 0.4267(6) 0.070(3) Uani 1 1 d . . . . .
H24 H 0.4208 1.0254 0.4742 0.084 Uiso 1 1 calc R U . . .
C25 C 0.4405(10) 1.0512(7) 0.3645(6) 0.063(3) Uani 1 1 d . . . . .
H25 H 0.4284 1.1064 0.3704 0.075 Uiso 1 1 calc R U . . .
C26 C 0.4603(10) 1.0216(6) 0.2937(6) 0.056(3) Uani 1 1 d . . . . .
C27 C 0.4626(13) 1.0728(6) 0.2256(6) 0.077(4) Uani 1 1 d . . . . .
H27A H 0.4162 1.0504 0.1873 0.116 Uiso 1 1 calc R U . . .
H27B H 0.5342 1.0752 0.2060 0.116 Uiso 1 1 calc R U . . .
H27C H 0.4390 1.1263 0.2387 0.116 Uiso 1 1 calc R U . . .
C28 C 0.5029(10) 0.8028(7) 0.3410(7) 0.077(3) Uani 1 1 d . . . . .
H28A H 0.4512 0.7798 0.3067 0.115 Uiso 1 1 calc R U . . .
H28B H 0.4981 0.7764 0.3898 0.115 Uiso 1 1 calc R U . . .
H28C H 0.5733 0.7955 0.3203 0.115 Uiso 1 1 calc R U . . .
C30 C 0.8803(11) 0.8913(8) 0.1845(7) 0.079(4) Uani 1 1 d . . . . .
H30 H 0.8425 0.8540 0.1504 0.095 Uiso 1 1 calc R U . . .
N1 N 0.4269(7) 0.8735(5) -0.0304(5) 0.048(2) Uani 1 1 d . . . . .
N2 N 0.3232(7) 0.8043(6) 0.0494(5) 0.056(2) Uani 1 1 d . . . . .
H2 H 0.2705 0.8175 0.0202 0.068 Uiso 1 1 calc R U . . .
N3 N 0.4994(7) 0.9065(5) 0.2176(5) 0.051(2) Uani 1 1 d . . . . .
O1 O 0.4937(6) 1.0082(5) 0.0351(4) 0.068(2) Uani 1 1 d . . . . .
O2 O 0.6359(6) 1.0163(4) -0.0410(4) 0.0554(19) Uani 1 1 d . . . . .
Cl1 Cl 0.6893(2) 0.75468(17) 0.15850(19) 0.0692(8) Uani 1 1 d . . . . .
Cl2 Cl 0.5810(2) 0.70874(16) -0.01076(15) 0.0638(7) Uani 1 1 d . . . . .
Cl3 Cl 0.9669(5) 0.8408(4) 0.2374(3) 0.166(3) Uani 1 1 d . . . . .
Cl4 Cl 0.7908(4) 0.9451(3) 0.2368(2) 0.1170(16) Uani 1 1 d . . . . .
Cl5 Cl 0.9529(5) 0.9621(3) 0.1302(3) 0.1270(16) Uani 1 1 d . . . . .
Pd1 Pd 0.54334(6) 0.79503(4) 0.08712(4) 0.0497(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.478(15) . ?
C1 C2 1.541(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.512(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.544(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N1 1.451(14) . ?
C4 C5 1.534(13) . ?
C4 H4 1.0000 . ?
C5 O1 1.202(12) . ?
C5 O2 1.338(13) . ?
C6 C9 1.459(17) . ?
C6 O2 1.475(12) . ?
C6 C7 1.492(18) . ?
C6 C8 1.500(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N1 1.318(12) . ?
C10 N2 1.336(12) . ?
C10 Pd1 1.974(11) . ?
C11 C12 1.42(2) . ?
C11 N2 1.410(17) . ?
C11 C16 1.46(2) . ?
C12 C13 1.337(19) . ?
C12 C18 1.511(19) . ?
C13 C14 1.387(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.46(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.44(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 N3 1.150(12) . ?
C20 Pd1 1.897(10) . ?
C21 C22 1.342(14) . ?
C21 C26 1.429(14) . ?
C21 N3 1.436(12) . ?
C22 C23 1.401(14) . ?
C22 C28 1.494(15) . ?
C23 C24 1.378(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.490(15) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 Cl3 1.686(15) . ?
C30 Cl4 1.732(13) . ?
C30 Cl5 1.796(15) . ?
C30 H30 1.0000 . ?
N2 H2 0.8800 . ?
Cl1 Pd1 2.359(3) . ?
Cl2 Pd1 2.323(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 105.6(10) . . ?
N1 C1 H1A 110.6 . . ?
C2 C1 H1A 110.6 . . ?
N1 C1 H1B 110.6 . . ?
C2 C1 H1B 110.6 . . ?
H1A C1 H1B 108.8 . . ?
C3 C2 C1 102.7(11) . . ?
C3 C2 H2A 111.2 . . ?
C1 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
C1 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
C2 C3 C4 103.8(10) . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
C4 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
N1 C4 C5 109.0(9) . . ?
N1 C4 C3 102.4(10) . . ?
C5 C4 C3 112.1(9) . . ?
N1 C4 H4 111.0 . . ?
C5 C4 H4 111.0 . . ?
C3 C4 H4 111.0 . . ?
O1 C5 O2 126.9(9) . . ?
O1 C5 C4 123.4(11) . . ?
O2 C5 C4 109.7(8) . . ?
C9 C6 O2 102.8(9) . . ?
C9 C6 C7 113.2(13) . . ?
O2 C6 C7 109.0(11) . . ?
C9 C6 C8 110.6(12) . . ?
O2 C6 C8 109.4(9) . . ?
C7 C6 C8 111.3(14) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 N2 117.4(10) . . ?
N1 C10 Pd1 121.6(7) . . ?
N2 C10 Pd1 120.9(8) . . ?
C12 C11 N2 118.4(13) . . ?
C12 C11 C16 126.6(14) . . ?
N2 C11 C16 114.2(13) . . ?
C13 C12 C11 116.3(15) . . ?
C13 C12 C18 121.7(15) . . ?
C11 C12 C18 122.0(13) . . ?
C12 C13 C14 120.9(16) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 124.5(15) . . ?
C13 C14 H14 117.7 . . ?
C15 C14 H14 117.7 . . ?
C14 C15 C16 119.5(15) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C17 122.2(13) . . ?
C11 C16 C15 111.4(14) . . ?
C17 C16 C15 126.3(14) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C20 Pd1 175.6(9) . . ?
C22 C21 C26 125.4(9) . . ?
C22 C21 N3 119.2(9) . . ?
C26 C21 N3 115.3(9) . . ?
C21 C22 C23 116.4(10) . . ?
C21 C22 C28 120.9(10) . . ?
C23 C22 C28 122.7(10) . . ?
C24 C23 C22 121.3(10) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 119.9(10) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 122.3(10) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C21 114.7(9) . . ?
C25 C26 C27 122.7(9) . . ?
C21 C26 C27 122.5(9) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl3 C30 Cl4 113.3(8) . . ?
Cl3 C30 Cl5 107.4(8) . . ?
Cl4 C30 Cl5 106.5(8) . . ?
Cl3 C30 H30 109.8 . . ?
Cl4 C30 H30 109.8 . . ?
Cl5 C30 H30 109.8 . . ?
C10 N1 C4 124.5(9) . . ?
C10 N1 C1 124.9(9) . . ?
C4 N1 C1 110.5(8) . . ?
C10 N2 C11 124.1(10) . . ?
C10 N2 H2 117.9 . . ?
C11 N2 H2 117.9 . . ?
C20 N3 C21 165.1(10) . . ?
C5 O2 C6 121.6(8) . . ?
C20 Pd1 C10 92.1(4) . . ?
C20 Pd1 Cl2 179.9(4) . . ?
C10 Pd1 Cl2 87.8(3) . . ?
C20 Pd1 Cl1 86.6(3) . . ?
C10 Pd1 Cl1 178.3(3) . . ?
Cl2 Pd1 Cl1 93.54(11) . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.123

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1000548'
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#  as required by the journal to which it was submitted.
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data_Compound12


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H29 Cl4 N3 O2 Pd, C H Cl3'
_chemical_formula_sum            'C26 H30 Cl7 N3 O2 Pd'
_chemical_formula_weight         771.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   24.1788(6)
_cell_length_b                   12.3145(4)
_cell_length_c                   24.9100(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.4940(10)
_cell_angle_gamma                90
_cell_volume                     7180.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      23.16

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             3104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.064
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_process_details   SADABS


_exptl_special_details           
;
 The sample diffracted very weakly, and at high angles the
 reflections were completely absent. However, the connectivity and
 conformation are not in doubt.

;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72196
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.050
_diffrn_reflns_theta_max         23.397
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.808
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.808
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 0.705
_reflns_number_total             18315
_reflns_number_gt                15336
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.662
_reflns_Friedel_fraction_max     0.735
_reflns_Friedel_fraction_full    0.592

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0809P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5230 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.009(15)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         18315
_refine_ls_number_parameters     1407
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.278 0.178 0.492 363 124 ' '
2 0.362 0.025 0.958 8 2 ' '
3 0.296 0.140 0.905 17 6 ' '
4 0.722 0.678 0.508 364 124 ' '
5 0.637 0.525 0.042 8 2 ' '
6 0.704 0.639 0.095 17 6 ' '
_platon_squeeze_details          
;
 It was not possible to unambiguously identify the disordered solvent(s).
 Since there are 248 electrons in all which gives 33 electrons per
 asymmetric unit, it is possible that this unit contains 1/2 molecule of
 chloroform or 1/2 molecule of isopropyl ether (in both cases,
 58/2=29 electrons). This gives 232 electrons, not too far away from the number
 of electrons estimated by PLATON SQUEEZE. Thus, the unit cell should
 contain additional 4 chloroform molecules or 4 isopropyl ether molecules.
 The refinements without and with SQUEEZE treatment gave R1 factors of
 10.06% and 4.87%, respectively, and thus the solvent-masking improved
 the result by 51.6%. 
 The doubt in identifying the disordered molecules prevented their
 explicit inclusion into the CIF.
;


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3575(4) 0.1881(8) 0.1369(4) 0.020(2) Uani 1 1 d . U . . .
C2 C 0.2747(5) 0.1550(7) 0.0510(4) 0.025(3) Uani 1 1 d . . . . .
C3 C 0.2209(4) 0.1356(10) 0.0594(4) 0.028(3) Uani 1 1 d . . . . .
C4 C 0.1752(5) 0.1169(11) 0.0126(5) 0.041(3) Uani 1 1 d . . . . .
H4 H 0.1380 0.1006 0.0167 0.049 Uiso 1 1 calc R U . . .
C5 C 0.1856(5) 0.1226(10) -0.0378(4) 0.039(3) Uani 1 1 d . . . . .
H5 H 0.1547 0.1130 -0.0697 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2397(5) 0.1422(10) -0.0450(5) 0.036(3) Uani 1 1 d . . . . .
H6 H 0.2453 0.1442 -0.0814 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2849(4) 0.1586(8) -0.0008(5) 0.027(3) Uani 1 1 d . . . . .
C8 C 0.3460(4) 0.1770(11) -0.0079(5) 0.035(3) Uani 1 1 d . . . . .
H8A H 0.3450 0.1773 -0.0475 0.052 Uiso 1 1 calc R U . . .
H8B H 0.3710 0.1184 0.0107 0.052 Uiso 1 1 calc R U . . .
H8C H 0.3605 0.2468 0.0086 0.052 Uiso 1 1 calc R U . . .
C9 C 0.4640(4) 0.0991(8) 0.1904(4) 0.022(2) Uani 1 1 d . . . . .
C10 C 0.4018(5) -0.0320(8) 0.2208(5) 0.035(3) Uani 1 1 d . . . . .
C11 C 0.3561(6) -0.0745(10) 0.1813(6) 0.051(4) Uani 1 1 d . . . . .
C12 C 0.3071(6) -0.1056(12) 0.1995(9) 0.084(6) Uani 1 1 d . . . . .
H12 H 0.2741 -0.1335 0.1740 0.100 Uiso 1 1 calc R U . . .
C13 C 0.3086(7) -0.0947(14) 0.2534(10) 0.087(7) Uani 1 1 d . . . . .
H13 H 0.2755 -0.1142 0.2651 0.105 Uiso 1 1 calc R U . . .
C14 C 0.3540(7) -0.0578(14) 0.2916(7) 0.074(5) Uani 1 1 d . U . . .
H14 H 0.3523 -0.0536 0.3293 0.088 Uiso 1 1 calc R U . . .
C15 C 0.4027(6) -0.0261(10) 0.2776(6) 0.049(4) Uani 1 1 d . . . . .
C16 C 0.4534(6) 0.0063(12) 0.3206(5) 0.060(4) Uani 1 1 d . . . . .
H16A H 0.4579 0.0853 0.3199 0.090 Uiso 1 1 calc R U . . .
H16B H 0.4873 -0.0288 0.3136 0.090 Uiso 1 1 calc R U . . .
H16C H 0.4489 -0.0160 0.3570 0.090 Uiso 1 1 calc R U . . .
C17 C 0.5528(5) 0.0275(10) 0.1779(5) 0.041(3) Uani 1 1 d . . . . .
H17A H 0.5385 -0.0303 0.1503 0.049 Uiso 1 1 calc R U . . .
H17B H 0.5615 -0.0049 0.2155 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6066(5) 0.0816(10) 0.1670(6) 0.046(3) Uani 1 1 d . . . . .
H18A H 0.6091 0.0702 0.1283 0.055 Uiso 1 1 calc R U . . .
H18B H 0.6420 0.0547 0.1929 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5949(5) 0.2035(11) 0.1784(5) 0.047(3) Uani 1 1 d . . . . .
H19A H 0.6054 0.2198 0.2186 0.056 Uiso 1 1 calc R U . . .
H19B H 0.6159 0.2530 0.1592 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5317(4) 0.2113(9) 0.1545(5) 0.030(3) Uani 1 1 d . . . . .
H20 H 0.5159 0.2753 0.1705 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5157(5) 0.2175(11) 0.0922(5) 0.038(3) Uani 1 1 d . . . . .
C22 C 0.5404(5) 0.3220(11) 0.0169(5) 0.046(3) Uani 1 1 d . . . . .
C23 C 0.5716(7) 0.4248(12) 0.0185(6) 0.068(4) Uani 1 1 d . . . . .
H23A H 0.6103 0.4166 0.0424 0.102 Uiso 1 1 calc R U . . .
H23B H 0.5516 0.4823 0.0332 0.102 Uiso 1 1 calc R U . . .
H23C H 0.5739 0.4440 -0.0191 0.102 Uiso 1 1 calc R U . . .
C24 C 0.4829(7) 0.333(2) -0.0173(7) 0.142(12) Uani 1 1 d . . . . .
H24A H 0.4626 0.2637 -0.0178 0.214 Uiso 1 1 calc R U . . .
H24B H 0.4841 0.3520 -0.0552 0.214 Uiso 1 1 calc R U . . .
H24C H 0.4629 0.3898 -0.0022 0.214 Uiso 1 1 calc R U . . .
C25 C 0.5768(8) 0.2281(15) 0.0017(7) 0.100(7) Uani 1 1 d . . . . .
H25A H 0.6143 0.2266 0.0282 0.149 Uiso 1 1 calc R U . . .
H25B H 0.5817 0.2398 -0.0358 0.149 Uiso 1 1 calc R U . . .
H25C H 0.5573 0.1587 0.0029 0.149 Uiso 1 1 calc R U . . .
C26 C 0.6374(4) 0.6929(8) 0.3639(4) 0.019(2) Uani 1 1 d . U . . .
C27 C 0.7241(4) 0.6714(8) 0.4460(4) 0.024(2) Uani 1 1 d . . . . .
C28 C 0.7788(5) 0.6805(11) 0.4346(5) 0.035(3) Uani 1 1 d . . . . .
C29 C 0.8268(5) 0.6732(11) 0.4757(5) 0.044(3) Uani 1 1 d . . . . .
H29 H 0.8632 0.6829 0.4684 0.052 Uiso 1 1 calc R U . . .
C30 C 0.8222(5) 0.6509(11) 0.5295(6) 0.050(4) Uani 1 1 d . . . . .
H30 H 0.8557 0.6419 0.5586 0.060 Uiso 1 1 calc R U . . .
C31 C 0.7693(5) 0.6421(11) 0.5404(5) 0.047(3) Uani 1 1 d . . . . .
H31 H 0.7671 0.6291 0.5774 0.056 Uiso 1 1 calc R U . . .
C32 C 0.7198(5) 0.6515(10) 0.4996(5) 0.036(3) Uani 1 1 d . . . . .
C33 C 0.6592(4) 0.6402(11) 0.5113(4) 0.036(3) Uani 1 1 d . . . . .
H33A H 0.6296 0.6494 0.4766 0.053 Uiso 1 1 calc R U . . .
H33B H 0.6545 0.6961 0.5379 0.053 Uiso 1 1 calc R U . . .
H33C H 0.6555 0.5682 0.5268 0.053 Uiso 1 1 calc R U . . .
C34 C 0.5325(4) 0.5983(9) 0.3078(4) 0.027(3) Uani 1 1 d . . . . .
C35 C 0.5986(5) 0.4774(8) 0.2779(5) 0.031(3) Uani 1 1 d . . . . .
C36 C 0.6436(5) 0.4357(9) 0.3185(5) 0.040(3) Uani 1 1 d . . . . .
C37 C 0.6935(5) 0.4124(11) 0.3069(7) 0.060(4) Uani 1 1 d . . . . .
H37 H 0.7251 0.3865 0.3349 0.072 Uiso 1 1 calc R U . . .
C38 C 0.6978(6) 0.4280(13) 0.2510(9) 0.073(5) Uani 1 1 d . . . . .
H38 H 0.7329 0.4126 0.2422 0.087 Uiso 1 1 calc R U . . .
C39 C 0.6541(6) 0.4632(10) 0.2115(6) 0.051(4) Uani 1 1 d . . . . .
H39 H 0.6582 0.4731 0.1748 0.061 Uiso 1 1 calc R U . . .
C40 C 0.6032(5) 0.4852(9) 0.2235(5) 0.036(3) Uani 1 1 d . . . . .
C41 C 0.5506(5) 0.5158(9) 0.1764(4) 0.039(3) Uani 1 1 d . . . . .
H41A H 0.5495 0.5947 0.1711 0.058 Uiso 1 1 calc R U . . .
H41B H 0.5158 0.4921 0.1863 0.058 Uiso 1 1 calc R U . . .
H41C H 0.5532 0.4799 0.1420 0.058 Uiso 1 1 calc R U . . .
C42 C 0.4465(5) 0.5141(9) 0.3261(5) 0.039(3) Uani 1 1 d . . . . .
H42A H 0.4657 0.4571 0.3522 0.046 Uiso 1 1 calc R U . . .
H42B H 0.4333 0.4819 0.2886 0.046 Uiso 1 1 calc R U . . .
C43 C 0.3963(5) 0.5633(10) 0.3450(6) 0.053(4) Uani 1 1 d . . . . .
H43A H 0.3596 0.5292 0.3256 0.063 Uiso 1 1 calc R U . . .
H43B H 0.4016 0.5551 0.3855 0.063 Uiso 1 1 calc R U . . .
C44 C 0.3983(5) 0.6815(11) 0.3289(6) 0.045(3) Uani 1 1 d . . . . .
H44A H 0.3786 0.7284 0.3506 0.054 Uiso 1 1 calc R U . . .
H44B H 0.3811 0.6925 0.2889 0.054 Uiso 1 1 calc R U . . .
C45 C 0.4639(4) 0.7041(8) 0.3440(4) 0.028(3) Uani 1 1 d . . . . .
H45 H 0.4727 0.7679 0.3227 0.034 Uiso 1 1 calc R U . . .
C46 C 0.4883(4) 0.7211(10) 0.4057(4) 0.027(2) Uani 1 1 d . . . . .
C47 C 0.4756(6) 0.8377(11) 0.4819(6) 0.053(4) Uani 1 1 d . . . . .
C48 C 0.5357(6) 0.8858(15) 0.4974(7) 0.088(6) Uani 1 1 d . . . . .
H48A H 0.5373 0.9485 0.4737 0.132 Uiso 1 1 calc R U . . .
H48B H 0.5632 0.8309 0.4923 0.132 Uiso 1 1 calc R U . . .
H48C H 0.5450 0.9090 0.5363 0.132 Uiso 1 1 calc R U . . .
C49 C 0.4687(11) 0.7428(17) 0.5185(7) 0.138(10) Uani 1 1 d . . . . .
H49A H 0.4974 0.6873 0.5173 0.207 Uiso 1 1 calc R U . . .
H49B H 0.4304 0.7117 0.5052 0.207 Uiso 1 1 calc R U . . .
H49C H 0.4739 0.7681 0.5568 0.207 Uiso 1 1 calc R U . . .
C50 C 0.4329(6) 0.9249(14) 0.4829(6) 0.071(5) Uani 1 1 d . . . . .
H50A H 0.4376 0.9839 0.4580 0.107 Uiso 1 1 calc R U . . .
H50B H 0.4390 0.9531 0.5207 0.107 Uiso 1 1 calc R U . . .
H50C H 0.3943 0.8950 0.4706 0.107 Uiso 1 1 calc R U . . .
C51 C 0.9780(4) 0.7007(9) 0.6455(4) 0.027(3) Uani 1 1 d . . . . .
C52 C 0.9574(4) 0.6885(9) 0.7404(4) 0.026(2) Uani 1 1 d . . . . .
C53 C 0.9116(4) 0.6221(10) 0.7444(4) 0.029(2) Uani 1 1 d . . . . .
C54 C 0.8979(5) 0.6087(11) 0.7929(4) 0.042(3) Uani 1 1 d . . . . .
H54 H 0.8657 0.5656 0.7943 0.050 Uiso 1 1 calc R U . . .
C55 C 0.9294(5) 0.6558(10) 0.8404(5) 0.045(4) Uani 1 1 d . . . . .
H55 H 0.9205 0.6434 0.8749 0.054 Uiso 1 1 calc R U . . .
C56 C 0.9752(5) 0.7228(11) 0.8369(4) 0.040(3) Uani 1 1 d . . . . .
H56 H 0.9969 0.7565 0.8698 0.048 Uiso 1 1 calc R U . . .
C57 C 0.9902(4) 0.7421(9) 0.7879(4) 0.030(3) Uani 1 1 d . . . . .
C58 C 1.0419(4) 0.8181(8) 0.7849(4) 0.021(2) Uiso 1 1 d . . . . .
H58A H 1.0368 0.8896 0.8003 0.031 Uiso 1 1 calc R U . . .
H58B H 1.0434 0.8263 0.7461 0.031 Uiso 1 1 calc R U . . .
H58C H 1.0777 0.7857 0.8063 0.031 Uiso 1 1 calc R U . . .
C59 C 1.0206(4) 0.8324(9) 0.5686(4) 0.028(3) Uani 1 1 d . U . . .
C60 C 0.9290(4) 0.9310(9) 0.5510(4) 0.028(3) Uani 1 1 d . . . . .
C61 C 0.9123(5) 0.9559(10) 0.5987(5) 0.037(3) Uani 1 1 d . . . . .
C62 C 0.8541(6) 0.9690(13) 0.5955(6) 0.066(5) Uani 1 1 d . . . . .
H62 H 0.8420 0.9809 0.6284 0.079 Uiso 1 1 calc R U . . .
C63 C 0.8157(5) 0.9651(12) 0.5473(6) 0.056(4) Uani 1 1 d . . . . .
H63 H 0.7764 0.9754 0.5456 0.067 Uiso 1 1 calc R U . . .
C64 C 0.8331(5) 0.9460(12) 0.4996(5) 0.047(3) Uani 1 1 d . . . . .
H64 H 0.8050 0.9438 0.4652 0.057 Uiso 1 1 calc R U . . .
C65 C 0.8900(5) 0.9297(9) 0.4996(4) 0.033(3) Uani 1 1 d . . . . .
C66 C 0.9078(5) 0.9123(11) 0.4469(4) 0.039(3) Uani 1 1 d . . . . .
H66A H 0.9438 0.9505 0.4490 0.058 Uiso 1 1 calc R U . . .
H66B H 0.8782 0.9406 0.4157 0.058 Uiso 1 1 calc R U . . .
H66C H 0.9130 0.8345 0.4416 0.058 Uiso 1 1 calc R U . . .
C67 C 1.1059(4) 0.9410(9) 0.5716(5) 0.032(3) Uani 1 1 d . . . . .
H67A H 1.0953 0.9990 0.5947 0.039 Uiso 1 1 calc R U . . .
H67B H 1.0969 0.9658 0.5325 0.039 Uiso 1 1 calc R U . . .
C68 C 1.1687(5) 0.9115(13) 0.5921(6) 0.064(4) Uani 1 1 d . . . . .
H68A H 1.1823 0.9216 0.6327 0.077 Uiso 1 1 calc R U . . .
H68B H 1.1926 0.9557 0.5735 0.077 Uiso 1 1 calc R U . . .
C69 C 1.1698(5) 0.7915(12) 0.5764(5) 0.052(4) Uani 1 1 d . . . . .
H69A H 1.2043 0.7550 0.5991 0.063 Uiso 1 1 calc R U . . .
H69B H 1.1691 0.7832 0.5367 0.063 Uiso 1 1 calc R U . . .
C70 C 1.1141(4) 0.7439(10) 0.5890(4) 0.035(3) Uani 1 1 d . . . . .
H70 H 1.0989 0.6805 0.5647 0.042 Uiso 1 1 calc R U . . .
C71 C 1.1256(4) 0.7151(10) 0.6513(5) 0.032(3) Uani 1 1 d . . . . .
C72 C 1.1670(6) 0.5677(12) 0.7151(5) 0.051(4) Uani 1 1 d . . . . .
C73 C 1.2115(7) 0.6393(13) 0.7530(6) 0.082(6) Uani 1 1 d . . . . .
H73A H 1.1943 0.7094 0.7581 0.123 Uiso 1 1 calc R U . . .
H73B H 1.2436 0.6510 0.7363 0.123 Uiso 1 1 calc R U . . .
H73C H 1.2252 0.6037 0.7891 0.123 Uiso 1 1 calc R U . . .
C74 C 1.1905(7) 0.4624(12) 0.7059(6) 0.066(4) Uani 1 1 d . . . . .
H74A H 1.1610 0.4191 0.6809 0.099 Uiso 1 1 calc R U . . .
H74B H 1.2035 0.4243 0.7414 0.099 Uiso 1 1 calc R U . . .
H74C H 1.2228 0.4728 0.6893 0.099 Uiso 1 1 calc R U . . .
C75 C 1.1127(7) 0.5487(19) 0.7338(7) 0.110(8) Uani 1 1 d . . . . .
H75A H 1.0974 0.6186 0.7423 0.166 Uiso 1 1 calc R U . . .
H75B H 1.1212 0.5030 0.7671 0.166 Uiso 1 1 calc R U . . .
H75C H 1.0844 0.5123 0.7042 0.166 Uiso 1 1 calc R U . . .
C76 C 0.0238(4) 0.1549(9) 0.8521(5) 0.029(3) Uani 1 1 d . . . . .
C77 C 0.0432(5) 0.1785(10) 0.7571(4) 0.030(3) Uani 1 1 d . . . . .
C78 C 0.0927(4) 0.1257(10) 0.7501(4) 0.031(2) Uani 1 1 d . U . . .
C79 C 0.1083(5) 0.1378(11) 0.7005(5) 0.048(3) Uani 1 1 d . . . . .
H79 H 0.1414 0.1027 0.6948 0.058 Uiso 1 1 calc R U . . .
C80 C 0.0742(5) 0.2034(12) 0.6586(5) 0.048(4) Uani 1 1 d . . . . .
H80 H 0.0844 0.2117 0.6244 0.058 Uiso 1 1 calc R U . . .
C81 C 0.0268(5) 0.2551(9) 0.6660(4) 0.036(3) Uani 1 1 d . . . . .
H81 H 0.0050 0.2993 0.6371 0.043 Uiso 1 1 calc R U . . .
C82 C 0.0095(5) 0.2445(9) 0.7151(4) 0.031(3) Uani 1 1 d . . . . .
C83 C -0.0473(4) 0.2974(9) 0.7229(4) 0.028(3) Uani 1 1 d . U . . .
H83A H -0.0526 0.3687 0.7049 0.043 Uiso 1 1 calc R U . . .
H83B H -0.0448 0.3058 0.7625 0.043 Uiso 1 1 calc R U . . .
H83C H -0.0797 0.2505 0.7060 0.043 Uiso 1 1 calc R U . . .
C84 C -0.0167(4) 0.2697(8) 0.9301(4) 0.022(2) Uani 1 1 d . . . . .
C85 C 0.0703(4) 0.3792(9) 0.9503(4) 0.028(3) Uani 1 1 d . . . . .
C86 C 0.0915(5) 0.4056(9) 0.9045(4) 0.033(3) Uani 1 1 d . . . . .
C87 C 0.1487(5) 0.4237(11) 0.9104(5) 0.044(3) Uani 1 1 d . . . . .
H87 H 0.1625 0.4398 0.8787 0.053 Uiso 1 1 calc R U . . .
C88 C 0.1859(6) 0.4187(11) 0.9614(6) 0.056(4) Uani 1 1 d . . . . .
H88 H 0.2256 0.4309 0.9655 0.067 Uiso 1 1 calc R U . . .
C89 C 0.1650(6) 0.3954(11) 1.0081(6) 0.055(4) Uani 1 1 d . . . . .
H89 H 0.1908 0.3929 1.0437 0.066 Uiso 1 1 calc R U . . .
C90 C 0.1072(4) 0.3759(9) 1.0030(5) 0.031(3) Uani 1 1 d . . . . .
C91 C 0.0859(5) 0.3555(10) 1.0523(4) 0.031(3) Uani 1 1 d . . . . .
H91A H 0.0471 0.3846 1.0463 0.047 Uiso 1 1 calc R U . . .
H91B H 0.1109 0.3911 1.0845 0.047 Uiso 1 1 calc R U . . .
H91C H 0.0853 0.2771 1.0590 0.047 Uiso 1 1 calc R U . . .
C92 C -0.1057(5) 0.3760(10) 0.9272(5) 0.037(3) Uani 1 1 d . . . . .
H92A H -0.0972 0.4330 0.9025 0.044 Uiso 1 1 calc R U . . .
H92B H -0.0958 0.4036 0.9658 0.044 Uiso 1 1 calc R U . . .
C93 C -0.1694(5) 0.3427(11) 0.9092(6) 0.052(4) Uani 1 1 d . . . . .
H93A H -0.1930 0.3864 0.9284 0.062 Uiso 1 1 calc R U . . .
H93B H -0.1849 0.3496 0.8686 0.062 Uiso 1 1 calc R U . . .
C94 C -0.1662(5) 0.2244(13) 0.9276(5) 0.049(3) Uani 1 1 d . . . . .
H94A H -0.2004 0.1834 0.9074 0.059 Uiso 1 1 calc R U . . .
H94B H -0.1626 0.2183 0.9679 0.059 Uiso 1 1 calc R U . . .
C95 C -0.1118(4) 0.1833(9) 0.9123(4) 0.030(3) Uani 1 1 d . . . . .
H95 H -0.0945 0.1210 0.9365 0.036 Uiso 1 1 calc R U . . .
C96 C -0.1260(5) 0.1499(10) 0.8504(5) 0.033(3) Uani 1 1 d . . . . .
C97 C -0.1713(6) 0.0052(12) 0.7896(5) 0.054(4) Uani 1 1 d . . . . .
C98 C -0.2155(8) 0.0763(17) 0.7554(7) 0.122(8) Uani 1 1 d . . . . .
H98A H -0.2474 0.0835 0.7729 0.182 Uiso 1 1 calc R U . . .
H98B H -0.2293 0.0445 0.7184 0.182 Uiso 1 1 calc R U . . .
H98C H -0.1991 0.1481 0.7522 0.182 Uiso 1 1 calc R U . . .
C99 C -0.1937(6) -0.1041(12) 0.8021(5) 0.063(4) Uani 1 1 d . . . . .
H99A H -0.1625 -0.1465 0.8254 0.095 Uiso 1 1 calc R U . . .
H99B H -0.2094 -0.1431 0.7673 0.095 Uiso 1 1 calc R U . . .
H99C H -0.2238 -0.0936 0.8216 0.095 Uiso 1 1 calc R U . . .
C100 C -0.1194(7) -0.0136(14) 0.7642(6) 0.082(5) Uani 1 1 d . . . . .
H10A H -0.0917 -0.0613 0.7887 0.124 Uiso 1 1 calc R U . . .
H10B H -0.1013 0.0562 0.7604 0.124 Uiso 1 1 calc R U . . .
H10C H -0.1326 -0.0477 0.7277 0.124 Uiso 1 1 calc R U . . .
C101 C 0.3065(6) 0.3045(13) 0.8213(6) 0.060(4) Uani 1 1 d . . . . .
H101 H 0.3099 0.3447 0.7874 0.072 Uiso 1 1 calc R U . . .
C102 C 0.3572(6) 0.5210(12) 0.1068(6) 0.059(4) Uani 1 1 d . . . . .
H102 H 0.3412 0.4715 0.1310 0.071 Uiso 1 1 calc R U . . .
C103 C 0.2055(6) 0.8335(11) 0.9239(5) 0.053(4) Uani 1 1 d . . . . .
H103 H 0.1740 0.8861 0.9241 0.064 Uiso 1 1 calc R U . . .
C104 C 0.3128(5) 0.2785(11) 0.3311(6) 0.052(4) Uani 1 1 d . . . . .
H104 H 0.3147 0.3196 0.2970 0.063 Uiso 1 1 calc R U . . .
N1 N 0.3205(4) 0.1721(7) 0.0979(4) 0.029(2) Uani 1 1 d . . . . .
N2 N 0.4527(3) -0.0003(7) 0.2059(4) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.4788 -0.0507 0.2071 0.034 Uiso 1 1 calc R U . . .
N3 N 0.5114(4) 0.1124(7) 0.1731(3) 0.028(2) Uani 1 1 d . . . . .
N4 N 0.6753(4) 0.6827(8) 0.4019(4) 0.031(2) Uani 1 1 d . . . . .
N5 N 0.5462(3) 0.5013(7) 0.2918(3) 0.025(2) Uani 1 1 d . . . . .
H5A H 0.5213 0.4483 0.2896 0.030 Uiso 1 1 calc R U . . .
N6 N 0.4854(4) 0.6062(6) 0.3256(3) 0.025(2) Uani 1 1 d . . . . .
N7 N 0.9704(3) 0.6987(7) 0.6906(4) 0.030(2) Uani 1 1 d . . . . .
N8 N 0.9895(3) 0.9217(8) 0.5545(3) 0.026(2) Uani 1 1 d . . . . .
H8 H 1.0071 0.9799 0.5467 0.032 Uiso 1 1 calc R U . . .
N9 N 1.0756(3) 0.8387(7) 0.5768(3) 0.026(2) Uani 1 1 d . . . . .
N10 N 0.0287(4) 0.1668(8) 0.8070(4) 0.029(2) Uani 1 1 d . . . . .
N11 N 0.0109(3) 0.3642(7) 0.9429(3) 0.024(2) Uani 1 1 d . . . . .
H11 H -0.0096 0.4213 0.9471 0.029 Uiso 1 1 calc R U . . .
N12 N -0.0743(4) 0.2773(7) 0.9230(3) 0.028(2) Uani 1 1 d . . . . .
O1 O 0.5393(3) 0.3041(6) 0.0748(3) 0.043(2) Uani 1 1 d . . . . .
O2 O 0.4872(4) 0.1490(9) 0.0635(4) 0.063(3) Uani 1 1 d . . . . .
O3 O 0.4619(3) 0.8010(6) 0.4237(3) 0.0352(19) Uani 1 1 d . . . . .
O4 O 0.5258(4) 0.6690(8) 0.4326(3) 0.056(3) Uani 1 1 d . . . . .
O5 O 1.1498(3) 0.6188(7) 0.6587(3) 0.0369(19) Uani 1 1 d . . . . .
O6 O 1.1142(4) 0.7745(8) 0.6856(3) 0.055(2) Uani 1 1 d . . . . .
O7 O -0.1502(3) 0.0539(7) 0.8450(3) 0.0358(19) Uani 1 1 d . . . . .
O8 O -0.1172(4) 0.2069(9) 0.8150(3) 0.059(3) Uani 1 1 d . . . . .
Cl1 Cl 0.35545(11) 0.3642(2) 0.21752(11) 0.0327(6) Uani 1 1 d . . . . .
Cl2 Cl 0.49027(11) 0.2657(2) 0.27730(11) 0.0311(6) Uani 1 1 d . . . . .
Cl3 Cl 0.21090(14) 0.1316(3) 0.12534(13) 0.0565(9) Uani 1 1 d . . . . .
Cl4 Cl 0.3605(2) -0.0864(3) 0.11360(16) 0.0796(14) Uani 1 1 d . . . . .
Cl5 Cl 0.63786(12) 0.8722(2) 0.28650(11) 0.0335(7) Uani 1 1 d . . . . .
Cl6 Cl 0.50660(11) 0.7677(2) 0.22168(11) 0.0298(6) Uani 1 1 d . . . . .
Cl7 Cl 0.78183(15) 0.7052(4) 0.36753(14) 0.0728(12) Uani 1 1 d . . . . .
Cl8 Cl 0.63660(18) 0.4152(3) 0.38589(15) 0.0679(11) Uani 1 1 d . . . . .
Cl9 Cl 0.95275(13) 0.5052(2) 0.57611(11) 0.0375(7) Uani 1 1 d . . . . .
Cl10 Cl 0.99476(12) 0.6651(2) 0.48126(10) 0.0332(7) Uani 1 1 d . . . . .
Cl11 Cl 0.87119(14) 0.5597(3) 0.68488(13) 0.0547(9) Uani 1 1 d . . . . .
Cl12 Cl 0.96330(15) 0.9717(3) 0.66148(13) 0.0539(9) Uani 1 1 d . . . . .
Cl13 Cl 0.01077(11) 0.1045(2) 1.01675(10) 0.0296(6) Uani 1 1 d . . . . .
Cl14 Cl 0.06137(11) -0.0425(2) 0.92326(11) 0.0306(6) Uani 1 1 d . . . . .
Cl15 Cl 0.13414(13) 0.0493(3) 0.80301(13) 0.0504(8) Uani 1 1 d . . . . .
Cl16 Cl 0.04372(15) 0.4262(3) 0.83988(12) 0.0517(9) Uani 1 1 d . . . . .
Cl17 Cl 0.25449(18) 0.2064(4) 0.80132(18) 0.0867(14) Uani 1 1 d . . . . .
Cl18 Cl 0.28595(18) 0.3984(4) 0.86691(17) 0.0750(12) Uani 1 1 d . . . . .
Cl19 Cl 0.37291(15) 0.2504(4) 0.85321(15) 0.0698(12) Uani 1 1 d . . . . .
Cl20 Cl 0.39954(17) 0.6201(3) 0.14852(17) 0.0755(11) Uani 1 1 d . . . . .
Cl21 Cl 0.4036(2) 0.4450(4) 0.0756(2) 0.0999(16) Uani 1 1 d . . . . .
Cl22 Cl 0.30180(18) 0.5779(6) 0.0581(2) 0.114(2) Uani 1 1 d . . . . .
Cl23 Cl 0.25586(16) 0.8429(4) 0.98752(15) 0.0727(12) Uani 1 1 d . . . . .
Cl24 Cl 0.1761(2) 0.7027(4) 0.91418(19) 0.0985(15) Uani 1 1 d . . . . .
Cl25 Cl 0.2361(2) 0.8685(4) 0.86967(16) 0.0873(14) Uani 1 1 d . . . . .
Cl26 Cl 0.38037(16) 0.2430(4) 0.36376(18) 0.0848(14) Uani 1 1 d . . . . .
Cl27 Cl 0.2828(2) 0.3673(4) 0.37269(19) 0.0870(14) Uani 1 1 d . . . . .
Cl28 Cl 0.2676(2) 0.1697(4) 0.3099(2) 0.0890(14) Uani 1 1 d . . . . .
Pd1 Pd 0.41566(3) 0.22285(7) 0.20137(3) 0.02118(19) Uani 1 1 d . . . . .
Pd2 Pd 0.57928(3) 0.72538(7) 0.29910(3) 0.02114(19) Uani 1 1 d . . . . .
Pd3 Pd 0.98595(3) 0.68434(8) 0.57171(3) 0.0245(2) Uani 1 1 d . . . . .
Pd4 Pd 0.01913(3) 0.12995(8) 0.92690(3) 0.0219(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.160(12) . ?
C1 Pd1 1.900(10) . ?
C2 C7 1.373(15) . ?
C2 C3 1.388(14) . ?
C2 N1 1.411(13) . ?
C3 C4 1.409(15) . ?
C3 Cl3 1.721(11) . ?
C4 C5 1.344(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.358(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.548(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N3 1.330(13) . ?
C9 N2 1.333(13) . ?
C9 Pd1 1.981(10) . ?
C10 C11 1.385(17) . ?
C10 C15 1.414(17) . ?
C10 N2 1.425(14) . ?
C11 C12 1.42(2) . ?
C11 Cl4 1.723(15) . ?
C12 C13 1.34(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.34(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.36(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.467(18) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N3 1.432(13) . ?
C17 C18 1.546(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.566(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.499(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N3 1.433(14) . ?
C20 C21 1.504(16) . ?
C20 H20 1.0000 . ?
C21 O2 1.205(14) . ?
C21 O1 1.333(14) . ?
C22 C24 1.443(19) . ?
C22 O1 1.466(14) . ?
C22 C23 1.470(18) . ?
C22 C25 1.56(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N4 1.149(12) . ?
C26 Pd2 1.898(10) . ?
C27 C32 1.385(15) . ?
C27 N4 1.403(13) . ?
C27 C28 1.425(14) . ?
C28 C29 1.344(16) . ?
C28 Cl7 1.719(11) . ?
C29 C30 1.399(17) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(17) . ?
C30 H30 0.9500 . ?
C31 C32 1.368(16) . ?
C31 H31 0.9500 . ?
C32 C33 1.572(14) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N6 1.324(13) . ?
C34 N5 1.329(13) . ?
C34 Pd2 1.975(10) . ?
C35 C36 1.386(16) . ?
C35 C40 1.391(16) . ?
C35 N5 1.426(13) . ?
C36 C37 1.340(18) . ?
C36 Cl8 1.747(13) . ?
C37 C38 1.43(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.32(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.365(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.544(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N6 1.476(14) . ?
C42 C43 1.532(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.514(18) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.561(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N6 1.433(13) . ?
C45 C46 1.517(14) . ?
C45 H45 1.0000 . ?
C46 O4 1.175(13) . ?
C46 O3 1.312(13) . ?
C47 O3 1.475(14) . ?
C47 C50 1.494(19) . ?
C47 C49 1.52(2) . ?
C47 C48 1.53(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N7 1.181(13) . ?
C51 Pd3 1.907(11) . ?
C52 N7 1.361(13) . ?
C52 C53 1.400(15) . ?
C52 C57 1.412(14) . ?
C53 C54 1.342(14) . ?
C53 Cl11 1.737(11) . ?
C54 C55 1.364(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.401(17) . ?
C55 H55 0.9500 . ?
C56 C57 1.378(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.579(14) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 N9 1.297(13) . ?
C59 N8 1.329(13) . ?
C59 Pd3 2.015(11) . ?
C60 C61 1.382(15) . ?
C60 C65 1.387(15) . ?
C60 N8 1.447(13) . ?
C61 C62 1.399(17) . ?
C61 Cl12 1.743(12) . ?
C62 C63 1.322(19) . ?
C62 H62 0.9500 . ?
C63 C64 1.376(18) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(15) . ?
C64 H64 0.9500 . ?
C65 C66 1.495(15) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 N9 1.479(14) . ?
C67 C68 1.522(16) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.53(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.571(16) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 N9 1.477(14) . ?
C70 C71 1.550(14) . ?
C70 H70 1.0000 . ?
C71 O6 1.207(14) . ?
C71 O5 1.315(14) . ?
C72 C74 1.457(19) . ?
C72 O5 1.501(13) . ?
C72 C75 1.517(19) . ?
C72 C73 1.52(2) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 N10 1.167(13) . ?
C76 Pd4 1.919(11) . ?
C77 N10 1.382(13) . ?
C77 C82 1.412(15) . ?
C77 C78 1.410(15) . ?
C78 C79 1.389(15) . ?
C78 Cl15 1.723(11) . ?
C79 C80 1.412(17) . ?
C79 H79 0.9500 . ?
C80 C81 1.363(17) . ?
C80 H80 0.9500 . ?
C81 C82 1.394(15) . ?
C81 H81 0.9500 . ?
C82 C83 1.574(14) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 N11 1.339(13) . ?
C84 N12 1.364(13) . ?
C84 Pd4 1.937(11) . ?
C85 C90 1.391(14) . ?
C85 C86 1.401(14) . ?
C85 N11 1.415(13) . ?
C86 C87 1.372(16) . ?
C86 Cl16 1.749(11) . ?
C87 C88 1.363(18) . ?
C87 H87 0.9500 . ?
C88 C89 1.408(18) . ?
C88 H88 0.9500 . ?
C89 C90 1.390(16) . ?
C89 H89 0.9500 . ?
C90 C91 1.470(14) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 N12 1.450(14) . ?
C92 C93 1.547(16) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.52(2) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.545(15) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 N12 1.453(14) . ?
C95 C96 1.549(14) . ?
C95 H95 1.0000 . ?
C96 O8 1.187(14) . ?
C96 O7 1.311(14) . ?
C97 C98 1.48(2) . ?
C97 O7 1.475(13) . ?
C97 C99 1.51(2) . ?
C97 C100 1.56(2) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 Cl17 1.724(16) . ?
C101 Cl19 1.737(14) . ?
C101 Cl18 1.777(15) . ?
C101 H101 1.0000 . ?
C102 Cl22 1.716(14) . ?
C102 Cl20 1.756(14) . ?
C102 Cl21 1.783(15) . ?
C102 H102 1.0000 . ?
C103 Cl25 1.750(12) . ?
C103 Cl23 1.743(13) . ?
C103 Cl24 1.752(14) . ?
C103 H103 1.0000 . ?
C104 Cl26 1.691(13) . ?
C104 Cl28 1.725(15) . ?
C104 Cl27 1.782(14) . ?
C104 H104 1.0000 . ?
N2 H2 0.8800 . ?
N5 H5A 0.8800 . ?
N8 H8 0.8800 . ?
N11 H11 0.8800 . ?
Cl1 Pd1 2.368(3) . ?
Cl2 Pd1 2.324(3) . ?
Cl5 Pd2 2.366(3) . ?
Cl6 Pd2 2.320(3) . ?
Cl9 Pd3 2.359(3) . ?
Cl10 Pd3 2.328(3) . ?
Cl13 Pd4 2.318(2) . ?
Cl14 Pd4 2.368(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 Pd1 176.3(9) . . ?
C7 C2 C3 122.8(10) . . ?
C7 C2 N1 119.0(9) . . ?
C3 C2 N1 118.2(9) . . ?
C2 C3 C4 118.4(10) . . ?
C2 C3 Cl3 120.6(8) . . ?
C4 C3 Cl3 121.0(8) . . ?
C5 C4 C3 118.2(10) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 122.2(10) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C7 C6 C5 121.0(10) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 117.4(10) . . ?
C6 C7 C8 121.7(10) . . ?
C2 C7 C8 120.9(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 N2 117.5(9) . . ?
N3 C9 Pd1 122.4(7) . . ?
N2 C9 Pd1 119.7(7) . . ?
C11 C10 C15 122.6(12) . . ?
C11 C10 N2 120.5(11) . . ?
C15 C10 N2 116.7(11) . . ?
C10 C11 C12 117.2(14) . . ?
C10 C11 Cl4 119.5(11) . . ?
C12 C11 Cl4 123.3(12) . . ?
C13 C12 C11 118.4(15) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 123.9(15) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C13 C14 C15 121.3(16) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C10 116.4(14) . . ?
C14 C15 C16 120.5(13) . . ?
C10 C15 C16 123.0(12) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 105.9(9) . . ?
N3 C17 H17A 110.6 . . ?
C18 C17 H17A 110.6 . . ?
N3 C17 H17B 110.6 . . ?
C18 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
C17 C18 C19 100.5(9) . . ?
C17 C18 H18A 111.7 . . ?
C19 C18 H18A 111.7 . . ?
C17 C18 H18B 111.7 . . ?
C19 C18 H18B 111.7 . . ?
H18A C18 H18B 109.4 . . ?
C20 C19 C18 101.7(9) . . ?
C20 C19 H19A 111.4 . . ?
C18 C19 H19A 111.4 . . ?
C20 C19 H19B 111.4 . . ?
C18 C19 H19B 111.4 . . ?
H19A C19 H19B 109.3 . . ?
N3 C20 C19 102.4(9) . . ?
N3 C20 C21 110.9(9) . . ?
C19 C20 C21 112.7(9) . . ?
N3 C20 H20 110.2 . . ?
C19 C20 H20 110.2 . . ?
C21 C20 H20 110.2 . . ?
O2 C21 O1 126.5(12) . . ?
O2 C21 C20 122.5(11) . . ?
O1 C21 C20 110.9(10) . . ?
C24 C22 O1 110.1(11) . . ?
C24 C22 C23 110.5(15) . . ?
O1 C22 C23 103.8(11) . . ?
C24 C22 C25 116.4(16) . . ?
O1 C22 C25 106.2(11) . . ?
C23 C22 C25 109.2(11) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 Pd2 173.0(9) . . ?
C32 C27 N4 121.4(9) . . ?
C32 C27 C28 120.1(9) . . ?
N4 C27 C28 118.5(10) . . ?
C29 C28 C27 120.7(11) . . ?
C29 C28 Cl7 120.9(9) . . ?
C27 C28 Cl7 118.3(9) . . ?
C28 C29 C30 118.8(11) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C31 C30 C29 120.3(11) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 122.0(12) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C27 118.0(10) . . ?
C31 C32 C33 122.5(10) . . ?
C27 C32 C33 119.5(9) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 N5 117.9(9) . . ?
N6 C34 Pd2 122.9(8) . . ?
N5 C34 Pd2 119.0(8) . . ?
C36 C35 C40 119.9(11) . . ?
C36 C35 N5 118.8(11) . . ?
C40 C35 N5 121.0(10) . . ?
C37 C36 C35 120.4(13) . . ?
C37 C36 Cl8 119.0(11) . . ?
C35 C36 Cl8 120.5(10) . . ?
C36 C37 C38 117.9(13) . . ?
C36 C37 H37 121.1 . . ?
C38 C37 H37 121.1 . . ?
C39 C38 C37 122.0(13) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C40 119.8(14) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C35 119.7(11) . . ?
C39 C40 C41 119.9(11) . . ?
C35 C40 C41 120.3(10) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N6 C42 C43 104.7(9) . . ?
N6 C42 H42A 110.8 . . ?
C43 C42 H42A 110.8 . . ?
N6 C42 H42B 110.8 . . ?
C43 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
C44 C43 C42 102.6(9) . . ?
C44 C43 H43A 111.3 . . ?
C42 C43 H43A 111.3 . . ?
C44 C43 H43B 111.3 . . ?
C42 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
C43 C44 C45 101.9(9) . . ?
C43 C44 H44A 111.4 . . ?
C45 C44 H44A 111.4 . . ?
C43 C44 H44B 111.4 . . ?
C45 C44 H44B 111.4 . . ?
H44A C44 H44B 109.2 . . ?
N6 C45 C46 111.1(8) . . ?
N6 C45 C44 101.6(8) . . ?
C46 C45 C44 112.4(9) . . ?
N6 C45 H45 110.5 . . ?
C46 C45 H45 110.5 . . ?
C44 C45 H45 110.5 . . ?
O4 C46 O3 125.9(10) . . ?
O4 C46 C45 123.5(10) . . ?
O3 C46 C45 110.6(9) . . ?
O3 C47 C50 104.4(11) . . ?
O3 C47 C49 108.9(12) . . ?
C50 C47 C49 111.3(13) . . ?
O3 C47 C48 109.5(11) . . ?
C50 C47 C48 109.5(13) . . ?
C49 C47 C48 112.8(15) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N7 C51 Pd3 172.1(9) . . ?
N7 C52 C53 119.0(9) . . ?
N7 C52 C57 120.8(9) . . ?
C53 C52 C57 120.1(9) . . ?
C54 C53 C52 120.9(10) . . ?
C54 C53 Cl11 120.1(9) . . ?
C52 C53 Cl11 119.0(8) . . ?
C53 C54 C55 121.2(11) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C56 118.3(11) . . ?
C54 C55 H55 120.8 . . ?
C56 C55 H55 120.8 . . ?
C57 C56 C55 123.0(11) . . ?
C57 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
C56 C57 C52 116.4(10) . . ?
C56 C57 C58 122.2(10) . . ?
C52 C57 C58 121.4(9) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N9 C59 N8 118.8(10) . . ?
N9 C59 Pd3 117.9(8) . . ?
N8 C59 Pd3 123.1(8) . . ?
C61 C60 C65 121.2(10) . . ?
C61 C60 N8 118.2(9) . . ?
C65 C60 N8 119.9(9) . . ?
C60 C61 C62 118.8(11) . . ?
C60 C61 Cl12 120.2(8) . . ?
C62 C61 Cl12 121.0(10) . . ?
C63 C62 C61 121.1(12) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 119.6(12) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C63 C64 C65 122.7(11) . . ?
C63 C64 H64 118.6 . . ?
C65 C64 H64 118.6 . . ?
C60 C65 C64 116.3(10) . . ?
C60 C65 C66 122.1(10) . . ?
C64 C65 C66 121.6(10) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N9 C67 C68 104.0(10) . . ?
N9 C67 H67A 111.0 . . ?
C68 C67 H67A 111.0 . . ?
N9 C67 H67B 111.0 . . ?
C68 C67 H67B 111.0 . . ?
H67A C67 H67B 109.0 . . ?
C67 C68 C69 103.0(11) . . ?
C67 C68 H68A 111.2 . . ?
C69 C68 H68A 111.2 . . ?
C67 C68 H68B 111.2 . . ?
C69 C68 H68B 111.2 . . ?
H68A C68 H68B 109.1 . . ?
C68 C69 C70 103.8(10) . . ?
C68 C69 H69A 111.0 . . ?
C70 C69 H69A 111.0 . . ?
C68 C69 H69B 111.0 . . ?
C70 C69 H69B 111.0 . . ?
H69A C69 H69B 109.0 . . ?
N9 C70 C71 109.4(9) . . ?
N9 C70 C69 101.1(9) . . ?
C71 C70 C69 109.8(9) . . ?
N9 C70 H70 112.0 . . ?
C71 C70 H70 112.0 . . ?
C69 C70 H70 112.0 . . ?
O6 C71 O5 128.4(10) . . ?
O6 C71 C70 123.7(11) . . ?
O5 C71 C70 107.9(10) . . ?
C74 C72 O5 104.7(10) . . ?
C74 C72 C75 108.3(15) . . ?
O5 C72 C75 107.1(10) . . ?
C74 C72 C73 111.7(13) . . ?
O5 C72 C73 109.0(11) . . ?
C75 C72 C73 115.5(13) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N10 C76 Pd4 177.0(10) . . ?
N10 C77 C82 119.9(10) . . ?
N10 C77 C78 118.5(10) . . ?
C82 C77 C78 121.6(10) . . ?
C79 C78 C77 119.3(10) . . ?
C79 C78 Cl15 120.2(9) . . ?
C77 C78 Cl15 120.4(8) . . ?
C78 C79 C80 118.7(11) . . ?
C78 C79 H79 120.7 . . ?
C80 C79 H79 120.7 . . ?
C81 C80 C79 121.5(11) . . ?
C81 C80 H80 119.2 . . ?
C79 C80 H80 119.2 . . ?
C80 C81 C82 121.5(10) . . ?
C80 C81 H81 119.3 . . ?
C82 C81 H81 119.3 . . ?
C81 C82 C77 117.4(10) . . ?
C81 C82 C83 122.1(10) . . ?
C77 C82 C83 120.4(9) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N11 C84 N12 113.7(9) . . ?
N11 C84 Pd4 125.5(8) . . ?
N12 C84 Pd4 120.6(7) . . ?
C90 C85 C86 119.7(9) . . ?
C90 C85 N11 120.7(9) . . ?
C86 C85 N11 119.4(9) . . ?
C87 C86 C85 121.0(10) . . ?
C87 C86 Cl16 119.4(9) . . ?
C85 C86 Cl16 119.4(8) . . ?
C88 C87 C86 120.3(11) . . ?
C88 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
C87 C88 C89 119.3(12) . . ?
C87 C88 H88 120.4 . . ?
C89 C88 H88 120.4 . . ?
C90 C89 C88 121.4(13) . . ?
C90 C89 H89 119.3 . . ?
C88 C89 H89 119.3 . . ?
C85 C90 C89 118.3(11) . . ?
C85 C90 C91 121.1(9) . . ?
C89 C90 C91 120.6(11) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N12 C92 C93 105.0(10) . . ?
N12 C92 H92A 110.8 . . ?
C93 C92 H92A 110.8 . . ?
N12 C92 H92B 110.8 . . ?
C93 C92 H92B 110.8 . . ?
H92A C92 H92B 108.8 . . ?
C94 C93 C92 101.2(10) . . ?
C94 C93 H93A 111.5 . . ?
C92 C93 H93A 111.5 . . ?
C94 C93 H93B 111.5 . . ?
C92 C93 H93B 111.5 . . ?
H93A C93 H93B 109.3 . . ?
C93 C94 C95 102.8(10) . . ?
C93 C94 H94A 111.2 . . ?
C95 C94 H94A 111.2 . . ?
C93 C94 H94B 111.2 . . ?
C95 C94 H94B 111.2 . . ?
H94A C94 H94B 109.1 . . ?
N12 C95 C94 102.9(9) . . ?
N12 C95 C96 111.5(9) . . ?
C94 C95 C96 110.0(9) . . ?
N12 C95 H95 110.7 . . ?
C94 C95 H95 110.7 . . ?
C96 C95 H95 110.7 . . ?
O8 C96 O7 128.1(11) . . ?
O8 C96 C95 123.0(11) . . ?
O7 C96 C95 108.8(10) . . ?
C98 C97 O7 109.3(12) . . ?
C98 C97 C99 113.6(14) . . ?
O7 C97 C99 103.1(10) . . ?
C98 C97 C100 113.3(15) . . ?
O7 C97 C100 108.4(10) . . ?
C99 C97 C100 108.5(13) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10A 109.5 . . ?
C97 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
Cl17 C101 Cl19 112.8(9) . . ?
Cl17 C101 Cl18 109.9(7) . . ?
Cl19 C101 Cl18 109.3(8) . . ?
Cl17 C101 H101 108.2 . . ?
Cl19 C101 H101 108.2 . . ?
Cl18 C101 H101 108.2 . . ?
Cl22 C102 Cl20 111.8(9) . . ?
Cl22 C102 Cl21 111.7(8) . . ?
Cl20 C102 Cl21 106.6(7) . . ?
Cl22 C102 H102 108.9 . . ?
Cl20 C102 H102 108.9 . . ?
Cl21 C102 H102 108.9 . . ?
Cl25 C103 Cl23 110.5(8) . . ?
Cl25 C103 Cl24 110.7(7) . . ?
Cl23 C103 Cl24 110.7(7) . . ?
Cl25 C103 H103 108.2 . . ?
Cl23 C103 H103 108.2 . . ?
Cl24 C103 H103 108.2 . . ?
Cl26 C104 Cl28 114.1(8) . . ?
Cl26 C104 Cl27 111.3(8) . . ?
Cl28 C104 Cl27 109.6(7) . . ?
Cl26 C104 H104 107.2 . . ?
Cl28 C104 H104 107.2 . . ?
Cl27 C104 H104 107.2 . . ?
C1 N1 C2 178.3(10) . . ?
C9 N2 C10 125.4(9) . . ?
C9 N2 H2 117.3 . . ?
C10 N2 H2 117.3 . . ?
C9 N3 C17 121.6(9) . . ?
C9 N3 C20 127.0(9) . . ?
C17 N3 C20 111.0(8) . . ?
C26 N4 C27 176.1(10) . . ?
C34 N5 C35 124.3(9) . . ?
C34 N5 H5A 117.9 . . ?
C35 N5 H5A 117.9 . . ?
C34 N6 C45 125.4(9) . . ?
C34 N6 C42 123.4(8) . . ?
C45 N6 C42 111.2(8) . . ?
C51 N7 C52 174.0(10) . . ?
C59 N8 C60 125.3(9) . . ?
C59 N8 H8 117.4 . . ?
C60 N8 H8 117.4 . . ?
C59 N9 C70 123.7(9) . . ?
C59 N9 C67 123.2(9) . . ?
C70 N9 C67 113.0(8) . . ?
C76 N10 C77 171.2(10) . . ?
C84 N11 C85 124.9(9) . . ?
C84 N11 H11 117.5 . . ?
C85 N11 H11 117.5 . . ?
C84 N12 C92 125.8(9) . . ?
C84 N12 C95 122.6(9) . . ?
C92 N12 C95 111.6(8) . . ?
C21 O1 C22 123.7(10) . . ?
C46 O3 C47 123.8(9) . . ?
C71 O5 C72 121.2(9) . . ?
C96 O7 C97 120.1(10) . . ?
C1 Pd1 C9 92.8(4) . . ?
C1 Pd1 Cl2 177.0(3) . . ?
C9 Pd1 Cl2 85.5(3) . . ?
C1 Pd1 Cl1 87.3(3) . . ?
C9 Pd1 Cl1 176.8(3) . . ?
Cl2 Pd1 Cl1 94.57(10) . . ?
C26 Pd2 C34 93.5(4) . . ?
C26 Pd2 Cl6 178.2(3) . . ?
C34 Pd2 Cl6 86.2(3) . . ?
C26 Pd2 Cl5 86.2(3) . . ?
C34 Pd2 Cl5 177.3(3) . . ?
Cl6 Pd2 Cl5 94.12(10) . . ?
C51 Pd3 C59 94.8(4) . . ?
C51 Pd3 Cl10 179.4(3) . . ?
C59 Pd3 Cl10 85.1(3) . . ?
C51 Pd3 Cl9 86.4(3) . . ?
C59 Pd3 Cl9 175.4(3) . . ?
Cl10 Pd3 Cl9 93.70(10) . . ?
C76 Pd4 C84 91.9(4) . . ?
C76 Pd4 Cl13 177.9(3) . . ?
C84 Pd4 Cl13 86.2(3) . . ?
C76 Pd4 Cl14 88.6(3) . . ?
C84 Pd4 Cl14 178.9(3) . . ?
Cl13 Pd4 Cl14 93.34(10) . . ?

_refine_diff_density_max         1.413
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.102

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1000549'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound13


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H39 Cl2 N3 O2 Pd'
_chemical_formula_sum            'C23 H39 Cl2 N3 O2 Pd'
_chemical_formula_weight         566.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.3639(2)
_cell_length_b                   14.8451(3)
_cell_length_c                   18.9144(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2629.25(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      29.52

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.932
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_T_max  0.7899
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41295
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.572
_diffrn_reflns_theta_max         29.856
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7563
_reflns_number_gt                6755
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+0.8360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.013(15)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         7563
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8628(4) 0.8753(2) 0.17197(15) 0.0251(7) Uani 1 1 d . . . . .
H1A H 0.9610 0.8918 0.1576 0.030 Uiso 1 1 calc R U . . .
H1B H 0.8365 0.9100 0.2147 0.030 Uiso 1 1 calc R U . . .
C2 C 0.7565(4) 0.8922(3) 0.11181(19) 0.0364(9) Uani 1 1 d . . . . .
H2A H 0.8058 0.8922 0.0655 0.044 Uiso 1 1 calc R U . . .
H2B H 0.7075 0.9507 0.1182 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6500(4) 0.8141(2) 0.11652(18) 0.0311(8) Uani 1 1 d . . . . .
H3A H 0.6043 0.8024 0.0702 0.037 Uiso 1 1 calc R U . . .
H3B H 0.5750 0.8263 0.1521 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7449(3) 0.7346(2) 0.13917(15) 0.0209(6) Uani 1 1 d . . . . .
H4 H 0.6881 0.6891 0.1662 0.025 Uiso 1 1 calc R U . . .
C5 C 0.8149(3) 0.6914(2) 0.07488(15) 0.0210(6) Uani 1 1 d . . . . .
C6 C 0.7583(3) 0.5871(2) -0.02196(16) 0.0262(7) Uani 1 1 d . . . . .
C7 C 0.7582(4) 0.6604(3) -0.07768(16) 0.0310(8) Uani 1 1 d . . . . .
H7A H 0.6687 0.6944 -0.0750 0.046 Uiso 1 1 calc R U . . .
H7B H 0.7671 0.6331 -0.1247 0.046 Uiso 1 1 calc R U . . .
H7C H 0.8389 0.7012 -0.0695 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6323(4) 0.5240(3) -0.03185(19) 0.0370(9) Uani 1 1 d . . . . .
H8A H 0.6328 0.4784 0.0056 0.056 Uiso 1 1 calc R U . . .
H8B H 0.6396 0.4944 -0.0780 0.056 Uiso 1 1 calc R U . . .
H8C H 0.5433 0.5586 -0.0296 0.056 Uiso 1 1 calc R U . . .
C9 C 0.8965(4) 0.5335(3) -0.01836(19) 0.0332(8) Uani 1 1 d . . . . .
H9A H 0.9774 0.5750 -0.0137 0.050 Uiso 1 1 calc R U . . .
H9B H 0.9074 0.4979 -0.0617 0.050 Uiso 1 1 calc R U . . .
H9C H 0.8938 0.4932 0.0226 0.050 Uiso 1 1 calc R U . . .
C10 C 0.9187(3) 0.7331(2) 0.23568(13) 0.0176(6) Uani 1 1 d . . . . .
C11 C 1.0856(3) 0.7352(2) 0.33603(15) 0.0196(6) Uani 1 1 d . . . . .
H11 H 1.0341 0.6786 0.3491 0.024 Uiso 1 1 calc R U . . .
C12 C 1.0775(4) 0.7996(3) 0.39862(16) 0.0297(8) Uani 1 1 d . . . . .
H12A H 1.1224 0.8576 0.3857 0.036 Uiso 1 1 calc R U . . .
H12B H 0.9762 0.8113 0.4104 0.036 Uiso 1 1 calc R U . . .
C13 C 1.1531(4) 0.7603(3) 0.46283(16) 0.0346(9) Uani 1 1 d . . . . .
H13A H 1.1520 0.8050 0.5017 0.042 Uiso 1 1 calc R U . . .
H13B H 1.1010 0.7061 0.4791 0.042 Uiso 1 1 calc R U . . .
C14 C 1.3060(4) 0.7351(3) 0.44603(18) 0.0366(9) Uani 1 1 d . . . . .
H14A H 1.3500 0.7063 0.4879 0.044 Uiso 1 1 calc R U . . .
H14B H 1.3610 0.7903 0.4350 0.044 Uiso 1 1 calc R U . . .
C15 C 1.3134(4) 0.6710(3) 0.38362(19) 0.0408(10) Uani 1 1 d . . . . .
H15A H 1.2675 0.6132 0.3964 0.049 Uiso 1 1 calc R U . . .
H15B H 1.4145 0.6587 0.3719 0.049 Uiso 1 1 calc R U . . .
C16 C 1.2382(4) 0.7113(3) 0.31922(17) 0.0324(8) Uani 1 1 d . . . . .
H16A H 1.2899 0.7660 0.3037 0.039 Uiso 1 1 calc R U . . .
H16B H 1.2402 0.6673 0.2799 0.039 Uiso 1 1 calc R U . . .
C20 C 1.0314(3) 0.5776(2) 0.18412(16) 0.0210(6) Uani 1 1 d . . . . .
C21 C 1.2536(4) 0.5630(2) 0.10165(17) 0.0259(7) Uani 1 1 d . . . . .
H21 H 1.2415 0.6062 0.0616 0.031 Uiso 1 1 calc R U . . .
C22 C 1.3847(4) 0.5902(2) 0.14403(18) 0.0323(8) Uani 1 1 d . . . . .
H22A H 1.3672 0.6493 0.1668 0.039 Uiso 1 1 calc R U . . .
H22B H 1.4671 0.5969 0.1117 0.039 Uiso 1 1 calc R U . . .
C23 C 1.4205(4) 0.5204(3) 0.2008(2) 0.0362(9) Uani 1 1 d . . . . .
H23A H 1.5107 0.5376 0.2247 0.043 Uiso 1 1 calc R U . . .
H23B H 1.3438 0.5196 0.2368 0.043 Uiso 1 1 calc R U . . .
C24 C 1.4364(4) 0.4266(3) 0.1689(2) 0.0372(9) Uani 1 1 d . . . . .
H24A H 1.5197 0.4258 0.1366 0.045 Uiso 1 1 calc R U . . .
H24B H 1.4542 0.3824 0.2071 0.045 Uiso 1 1 calc R U . . .
C25 C 1.3031(4) 0.3996(3) 0.12822(17) 0.0287(7) Uani 1 1 d . . . . .
H25A H 1.3188 0.3401 0.1059 0.034 Uiso 1 1 calc R U . . .
H25B H 1.2221 0.3938 0.1615 0.034 Uiso 1 1 calc R U . . .
C26 C 1.2656(4) 0.4681(2) 0.07159(16) 0.0262(7) Uani 1 1 d . . . . .
H26A H 1.1737 0.4511 0.0494 0.031 Uiso 1 1 calc R U . . .
H26B H 1.3401 0.4672 0.0344 0.031 Uiso 1 1 calc R U . . .
N1 N 0.8507(3) 0.77727(17) 0.18483(12) 0.0193(5) Uani 1 1 d . . . . .
N2 N 1.0128(3) 0.77544(18) 0.27492(13) 0.0203(5) Uani 1 1 d . . . . .
H2 H 1.0336 0.8315 0.2639 0.024 Uiso 1 1 calc R U . . .
N3 N 1.1279(3) 0.56865(18) 0.14742(13) 0.0241(5) Uani 1 1 d . . . . .
O1 O 0.9288(3) 0.71391(18) 0.05162(12) 0.0322(6) Uani 1 1 d . . . . .
O2 O 0.7278(2) 0.62915(15) 0.04820(11) 0.0237(5) Uani 1 1 d . . . . .
Cl1 Cl 0.80219(7) 0.45142(4) 0.25242(5) 0.02567(14) Uani 1 1 d . . . . .
Cl2 Cl 0.69687(9) 0.64932(6) 0.32456(4) 0.02962(18) Uani 1 1 d . . . . .
Pd1 Pd 0.87364(2) 0.60345(2) 0.24717(2) 0.01582(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.480(4) . ?
C1 C2 1.532(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.533(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.538(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N1 1.459(4) . ?
C4 C5 1.523(4) . ?
C4 H4 1.0000 . ?
C5 O1 1.200(4) . ?
C5 O2 1.332(4) . ?
C6 O2 1.494(4) . ?
C6 C7 1.516(5) . ?
C6 C8 1.517(5) . ?
C6 C9 1.520(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.312(4) . ?
C10 N1 1.327(4) . ?
C10 Pd1 1.983(3) . ?
C11 N2 1.469(4) . ?
C11 C16 1.506(4) . ?
C11 C12 1.523(4) . ?
C11 H11 1.0000 . ?
C12 C13 1.522(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.514(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.518(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.528(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C20 N3 1.147(4) . ?
C20 Pd1 1.937(3) . ?
C21 N3 1.464(4) . ?
C21 C22 1.521(5) . ?
C21 C26 1.523(5) . ?
C21 H21 1.0000 . ?
C22 C23 1.530(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.525(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.520(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.518(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N2 H2 0.8800 . ?
Cl1 Pd1 2.3561(7) . ?
Cl2 Pd1 2.3122(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 103.5(3) . . ?
N1 C1 H1A 111.1 . . ?
C2 C1 H1A 111.1 . . ?
N1 C1 H1B 111.1 . . ?
C2 C1 H1B 111.1 . . ?
H1A C1 H1B 109.0 . . ?
C1 C2 C3 104.8(3) . . ?
C1 C2 H2A 110.8 . . ?
C3 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
C3 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
C2 C3 C4 102.7(3) . . ?
C2 C3 H3A 111.2 . . ?
C4 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
C4 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
N1 C4 C5 111.3(2) . . ?
N1 C4 C3 102.9(3) . . ?
C5 C4 C3 110.4(2) . . ?
N1 C4 H4 110.7 . . ?
C5 C4 H4 110.7 . . ?
C3 C4 H4 110.7 . . ?
O1 C5 O2 126.7(3) . . ?
O1 C5 C4 123.9(3) . . ?
O2 C5 C4 109.3(3) . . ?
O2 C6 C7 108.5(3) . . ?
O2 C6 C8 102.7(2) . . ?
C7 C6 C8 110.9(3) . . ?
O2 C6 C9 110.0(3) . . ?
C7 C6 C9 114.0(3) . . ?
C8 C6 C9 110.2(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 N1 119.7(3) . . ?
N2 C10 Pd1 123.1(2) . . ?
N1 C10 Pd1 117.2(2) . . ?
N2 C11 C16 111.7(2) . . ?
N2 C11 C12 109.5(3) . . ?
C16 C11 C12 111.1(3) . . ?
N2 C11 H11 108.1 . . ?
C16 C11 H11 108.1 . . ?
C12 C11 H11 108.1 . . ?
C13 C12 C11 110.9(3) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 111.5(3) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.2(3) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 110.7(3) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C11 C16 C15 111.2(3) . . ?
C11 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C11 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N3 C20 Pd1 175.1(3) . . ?
N3 C21 C22 108.8(3) . . ?
N3 C21 C26 109.5(3) . . ?
C22 C21 C26 112.5(3) . . ?
N3 C21 H21 108.7 . . ?
C22 C21 H21 108.7 . . ?
C26 C21 H21 108.7 . . ?
C21 C22 C23 111.5(3) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 111.2(3) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 111.2(3) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 111.7(3) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C21 111.9(3) . . ?
C25 C26 H26A 109.2 . . ?
C21 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C21 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C10 N1 C4 122.7(3) . . ?
C10 N1 C1 124.6(3) . . ?
C4 N1 C1 112.4(2) . . ?
C10 N2 C11 124.2(3) . . ?
C10 N2 H2 117.9 . . ?
C11 N2 H2 117.9 . . ?
C20 N3 C21 176.4(3) . . ?
C5 O2 C6 120.7(2) . . ?
C20 Pd1 C10 87.84(12) . . ?
C20 Pd1 Cl2 173.77(9) . . ?
C10 Pd1 Cl2 86.32(8) . . ?
C20 Pd1 Cl1 93.03(9) . . ?
C10 Pd1 Cl1 174.34(8) . . ?
Cl2 Pd1 Cl1 92.99(3) . . ?

_refine_diff_density_max         0.537
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.062

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1000550'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound16

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H39 I2 N3 O2 Pd'
_chemical_formula_sum            'C23 H39 I2 N3 O2 Pd'
_chemical_formula_weight         749.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.089(3)
_cell_length_b                   9.429(4)
_cell_length_c                   13.503(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.98(4)
_cell_angle_gamma                90
_cell_volume                     1408.5(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7596
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.11

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    2.873
_shelx_estimated_absorpt_T_min   0.424
_shelx_estimated_absorpt_T_max   0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5052
_exptl_absorpt_correction_T_max  0.5832
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12465
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.637
_diffrn_reflns_theta_max         27.142
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             5143
_reflns_number_gt                4850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_max     0.957
_reflns_Friedel_fraction_full    0.967

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         5143
_refine_ls_number_parameters     281
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0525
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_restrained_S_all      0.817
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2714(4) 0.4462(5) 0.9569(3) 0.0204(10) Uani 1 1 d . . . . .
H1A H 0.1933 0.4562 0.9173 0.024 Uiso 1 1 calc R U . . .
H1B H 0.3180 0.5352 0.9524 0.024 Uiso 1 1 calc R U . . .
C2 C 0.2519(4) 0.4096(6) 1.0646(3) 0.0223(10) Uani 1 1 d . . . . .
H2A H 0.1806 0.3473 1.0693 0.027 Uiso 1 1 calc R U . . .
H2B H 0.2412 0.4962 1.1044 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3688(4) 0.3322(5) 1.0985(3) 0.0183(10) Uani 1 1 d . . . . .
H3A H 0.3557 0.2676 1.1545 0.022 Uiso 1 1 calc R U . . .
H3B H 0.4333 0.4006 1.1196 0.022 Uiso 1 1 calc R U . . .
C4 C 0.4025(3) 0.2483(6) 1.0070(3) 0.0156(8) Uani 1 1 d . . . . .
H4 H 0.4919 0.2533 1.0013 0.019 Uiso 1 1 calc R U . . .
C5 C 0.3626(4) 0.0935(6) 1.0091(3) 0.0173(10) Uani 1 1 d . . . . .
C6 C 0.1868(4) -0.0591(6) 1.0242(4) 0.0251(11) Uani 1 1 d . . . . .
C7 C 0.2003(5) -0.1348(7) 0.9259(4) 0.0366(14) Uani 1 1 d . . . . .
H7A H 0.1657 -0.0759 0.8713 0.055 Uiso 1 1 calc R U . . .
H7B H 0.1577 -0.2259 0.9260 0.055 Uiso 1 1 calc R U . . .
H7C H 0.2862 -0.1512 0.9172 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2386(5) -0.1433(6) 1.1140(4) 0.0314(12) Uani 1 1 d . . . . .
H8A H 0.2274 -0.0895 1.1748 0.047 Uiso 1 1 calc R U . . .
H8B H 0.3251 -0.1598 1.1080 0.047 Uiso 1 1 calc R U . . .
H8C H 0.1967 -0.2345 1.1168 0.047 Uiso 1 1 calc R U . . .
C9 C 0.0558(4) -0.0182(7) 1.0356(5) 0.0396(15) Uani 1 1 d . . . . .
H9A H 0.0495 0.0301 1.0993 0.059 Uiso 1 1 calc R U . . .
H9B H 0.0055 -0.1038 1.0335 0.059 Uiso 1 1 calc R U . . .
H9C H 0.0279 0.0454 0.9814 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3518(4) 0.2955(5) 0.8279(3) 0.0175(10) Uani 1 1 d . . . . .
C11 C 0.4447(4) 0.1456(6) 0.7035(3) 0.0232(11) Uani 1 1 d . . . . .
H11 H 0.4098 0.2191 0.6564 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5803(5) 0.1352(6) 0.6909(3) 0.0297(12) Uani 1 1 d . . . . .
H12A H 0.6171 0.2304 0.6995 0.036 Uiso 1 1 calc R U . . .
H12B H 0.6181 0.0724 0.7429 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6056(5) 0.0776(8) 0.5894(3) 0.0364(12) Uani 1 1 d . . . . .
H13A H 0.6938 0.0643 0.5864 0.044 Uiso 1 1 calc R U . . .
H13B H 0.5787 0.1479 0.5380 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5422(5) -0.0626(6) 0.5664(3) 0.0342(13) Uani 1 1 d . . . . .
H14A H 0.5750 -0.1364 0.6130 0.041 Uiso 1 1 calc R U . . .
H14B H 0.5569 -0.0928 0.4981 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4068(5) -0.0463(7) 0.5761(4) 0.0374(15) Uani 1 1 d . . . . .
H15A H 0.3733 0.0224 0.5260 0.045 Uiso 1 1 calc R U . . .
H15B H 0.3664 -0.1387 0.5628 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3801(4) 0.0053(6) 0.6800(4) 0.0285(12) Uani 1 1 d . . . . .
H16A H 0.2919 0.0181 0.6834 0.034 Uiso 1 1 calc R U . . .
H16B H 0.4077 -0.0668 0.7298 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1557(4) 0.5337(6) 0.6305(3) 0.0244(12) Uani 1 1 d . . . . .
C21 C 0.0024(4) 0.7158(7) 0.5502(3) 0.0324(14) Uani 1 1 d . . . . .
H21 H 0.0237 0.7512 0.4838 0.039 Uiso 1 1 calc R U . . .
C22 C -0.1216(5) 0.6454(7) 0.5406(3) 0.0319(13) Uani 1 1 d . . . . .
H22A H -0.1808 0.7118 0.5077 0.038 Uiso 1 1 calc R U . . .
H22B H -0.1178 0.5602 0.4981 0.038 Uiso 1 1 calc R U . . .
C23 C -0.1643(4) 0.6026(7) 0.6407(4) 0.0339(14) Uani 1 1 d . . . . .
H23A H -0.2478 0.5653 0.6314 0.041 Uiso 1 1 calc R U . . .
H23B H -0.1119 0.5257 0.6691 0.041 Uiso 1 1 calc R U . . .
C24 C -0.1618(5) 0.7251(8) 0.7124(4) 0.0404(14) Uani 1 1 d . . . . .
H24A H -0.2229 0.7962 0.6886 0.048 Uiso 1 1 calc R U . . .
H24B H -0.1837 0.6907 0.7780 0.048 Uiso 1 1 calc R U . . .
C25 C -0.0387(5) 0.7949(7) 0.7235(4) 0.0383(14) Uani 1 1 d . . . . .
H25A H 0.0201 0.7281 0.7565 0.046 Uiso 1 1 calc R U . . .
H25B H -0.0430 0.8796 0.7664 0.046 Uiso 1 1 calc R U . . .
C26 C 0.0054(5) 0.8388(7) 0.6242(4) 0.0371(14) Uani 1 1 d . . . . .
H26A H 0.0892 0.8749 0.6343 0.045 Uiso 1 1 calc R U . . .
H26B H -0.0460 0.9168 0.5962 0.045 Uiso 1 1 calc R U . . .
N1 N 0.3396(3) 0.3254(4) 0.9232(2) 0.0155(8) Uani 1 1 d . . . . .
N2 N 0.4243(3) 0.1913(4) 0.8048(2) 0.0194(9) Uani 1 1 d . . . . .
H2 H 0.4635 0.1457 0.8540 0.023 Uiso 1 1 calc R U . . .
N3 N 0.0914(3) 0.6110(5) 0.5871(3) 0.0278(11) Uani 1 1 d . . . . .
O1 O 0.4319(3) -0.0024(4) 0.9980(3) 0.0255(8) Uani 1 1 d . . . . .
O2 O 0.2463(2) 0.0814(4) 1.0236(2) 0.0211(7) Uani 1 1 d . . . . .
Pd1 Pd 0.25704(3) 0.41059(4) 0.72438(2) 0.01815(8) Uani 1 1 d . . . . .
I1 I 0.07545(2) 0.23675(4) 0.74226(2) 0.02545(8) Uani 1 1 d . . . . .
I2 I 0.44454(3) 0.57561(4) 0.72174(2) 0.03009(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.457(6) . ?
C1 C2 1.525(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.530(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.535(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N1 1.478(5) . ?
C4 C5 1.527(8) . ?
C4 H4 1.0000 . ?
C5 O1 1.202(6) . ?
C5 O2 1.323(5) . ?
C6 O2 1.480(6) . ?
C6 C7 1.523(7) . ?
C6 C9 1.522(7) . ?
C6 C8 1.528(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.322(6) . ?
C10 N1 1.334(5) . ?
C10 Pd1 2.007(4) . ?
C11 N2 1.466(5) . ?
C11 C16 1.528(8) . ?
C11 C12 1.528(7) . ?
C11 H11 1.0000 . ?
C12 C13 1.518(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.519(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.524(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.532(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C20 N3 1.151(6) . ?
C20 Pd1 2.005(5) . ?
C21 N3 1.459(6) . ?
C21 C22 1.524(8) . ?
C21 C26 1.529(9) . ?
C21 H21 1.0000 . ?
C22 C23 1.518(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.506(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.514(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.516(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N2 H2 0.8800 . ?
Pd1 I2 2.5992(8) . ?
Pd1 I1 2.6206(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 103.4(4) . . ?
N1 C1 H1A 111.1 . . ?
C2 C1 H1A 111.1 . . ?
N1 C1 H1B 111.1 . . ?
C2 C1 H1B 111.1 . . ?
H1A C1 H1B 109.0 . . ?
C1 C2 C3 102.7(3) . . ?
C1 C2 H2A 111.2 . . ?
C3 C2 H2A 111.2 . . ?
C1 C2 H2B 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
C2 C3 C4 104.7(3) . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
C4 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
N1 C4 C5 111.3(3) . . ?
N1 C4 C3 103.6(4) . . ?
C5 C4 C3 113.0(4) . . ?
N1 C4 H4 109.6 . . ?
C5 C4 H4 109.6 . . ?
C3 C4 H4 109.6 . . ?
O1 C5 O2 126.3(5) . . ?
O1 C5 C4 121.9(4) . . ?
O2 C5 C4 111.8(4) . . ?
O2 C6 C7 110.1(4) . . ?
O2 C6 C9 101.7(4) . . ?
C7 C6 C9 111.1(4) . . ?
O2 C6 C8 109.0(4) . . ?
C7 C6 C8 113.2(5) . . ?
C9 C6 C8 111.1(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 N1 119.2(4) . . ?
N2 C10 Pd1 122.4(3) . . ?
N1 C10 Pd1 118.4(3) . . ?
N2 C11 C16 110.4(4) . . ?
N2 C11 C12 109.8(4) . . ?
C16 C11 C12 111.8(4) . . ?
N2 C11 H11 108.2 . . ?
C16 C11 H11 108.2 . . ?
C12 C11 H11 108.2 . . ?
C13 C12 C11 111.7(4) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 112.6(5) . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 109.8(5) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 111.4(4) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 110.4(5) . . ?
C11 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C11 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N3 C20 Pd1 171.4(4) . . ?
N3 C21 C22 108.6(5) . . ?
N3 C21 C26 107.9(4) . . ?
C22 C21 C26 111.4(4) . . ?
N3 C21 H21 109.7 . . ?
C22 C21 H21 109.7 . . ?
C26 C21 H21 109.7 . . ?
C23 C22 C21 112.0(4) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 112.1(5) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 111.9(4) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C26 112.0(4) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C21 112.2(5) . . ?
C25 C26 H26A 109.2 . . ?
C21 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C21 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C10 N1 C1 123.7(4) . . ?
C10 N1 C4 124.1(4) . . ?
C1 N1 C4 111.9(3) . . ?
C10 N2 C11 125.0(4) . . ?
C10 N2 H2 117.5 . . ?
C11 N2 H2 117.5 . . ?
C20 N3 C21 169.4(4) . . ?
C5 O2 C6 121.1(4) . . ?
C10 Pd1 C20 175.09(19) . . ?
C10 Pd1 I2 87.29(13) . . ?
C20 Pd1 I2 93.36(15) . . ?
C10 Pd1 I1 88.06(13) . . ?
C20 Pd1 I1 91.13(15) . . ?
I2 Pd1 I1 175.030(15) . . ?

_refine_diff_density_max         0.423
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.077

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1000551'
