#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011349.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7011349
loop_
_publ_author_name
'Gründemann, Stephan'
'Albrecht, Martin'
'Kovacevic, Anes'
'Faller, Jack W.'
'Crabtree, Robert H.'
_publ_section_title
;
 Bis-carbene complexes from oxidative addition of imidazolium C--H
 bonds to palladium(0)
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2163
_journal_paper_doi               10.1039/b110964b
_journal_year                    2002
_chemical_formula_moiety         '2(C22 H26 Br N6 Pd)), 4(C H Cl3), C5, 2(Br)'
_chemical_formula_sum            'C53 H66 Br4 Cl12 N12 Pd2'
_chemical_formula_weight         1829.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.809(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.4495(5)
_cell_length_b                   9.6816(3)
_cell_length_c                   20.3347(5)
_cell_measurement_reflns_used    26437
_cell_measurement_temperature    183.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     3701.88(18)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Denzo-SMN
_computing_publication_material  'teXsan for Windows v. 1.06 (MSC 1999)'
_computing_structure_refinement  'teXsan for Windows v. 1.06 (MSC 1999)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      183.2
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       ω
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04760
_diffrn_reflns_av_sigmaI/netI    0.118
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29122
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.126
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808.00
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     426
_refine_ls_number_reflns         4055
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00002|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0540
_refine_ls_wR_factor_ref         0.041
_reflns_number_gt                4055
_reflns_number_total             8927
_reflns_threshold_expression     I>5.00σ(I)
_cod_data_source_file            b110964b.txt
_cod_data_source_block           '_2135[Pd(K1K2NC)Br]Br_4'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3701.9(2)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C53 H66 Br4 Cl12 N12 Pd2 '
_cod_database_code               7011349
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Pd(1) 0.97073(2) 0.08245(4) 0.76440(2) 0.03037(9) 1.000 . Uani d ?
Br(1) 0.91909(2) -0.06855(6) 0.83679(3) 0.0449(2) 1.000 . Uani d ?
Br(2) 1.15423(2) 0.43453(5) 0.51514(2) 0.0393(1) 1.000 . Uani d ?
Cl(1) 0.8139(7) 0.196(2) 0.9206(7) 0.247(6) 0.500 S Uani d ?
Cl(2) 0.6902(3) 0.3112(12) 0.8436(4) 0.107(2) 0.500 S Uani d ?
Cl(3) 0.7700(6) 0.4513(7) 0.9602(4) 0.164(3) 0.500 S Uani d ?
Cl(4) 0.5318(9) 0.0158(10) 0.5828(5) 0.269(7) 0.500 S Uani d ?
Cl(5) 0.6006(3) 0.0144(8) 0.7225(5) 0.222(4) 0.500 S Uani d ?
Cl(6) 0.4574(5) 0.0199(9) 0.6864(6) 0.166(4) 0.500 S Uani d ?
Cl(7) 0.4483(3) 0.1131(6) 0.5780(3) 0.151(2) 0.500 S Uani d ?
Cl(8) 0.4836(8) 0.0054(11) 0.7060(6) 0.215(5) 0.500 S Uani d ?
Cl(9) 0.5770(4) -0.0371(10) 0.6289(6) 0.197(5) 0.500 S Uani d ?
Cl(10) 0.7032(6) 0.3651(12) 0.8648(5) 0.164(4) 0.500 S Uani d ?
Cl(11) 0.8019(6) 0.3917(9) 0.9968(5) 0.204(5) 0.500 S Uani d ?
Cl(12) 0.8203(3) 0.1803(5) 0.9152(3) 0.071(2) 0.500 S Uani d ?
N(1) 0.9480(2) 0.2709(4) 0.6564(2) 0.0388(11) 1.000 . Uani d ?
N(2) 1.0613(2) 0.2433(4) 0.6814(2) 0.0452(12) 1.000 . Uani d ?
N(3) 0.8743(2) 0.1765(4) 0.7152(2) 0.0354(11) 1.000 . Uani d ?
N(4) 1.0965(2) -0.1113(4) 0.7867(2) 0.0361(11) 1.000 . Uani d ?
N(5) 1.1068(2) 0.0371(4) 0.8672(2) 0.0375(11) 1.000 . Uani d ?
N(6) 1.1292(2) -0.2349(5) 0.7024(2) 0.052(1) 1.000 . Uani d ?
C(1) 0.8789(2) 0.2609(5) 0.6647(2) 0.039(1) 1.000 . Uani d ?
C(2) 0.8218(2) 0.3308(6) 0.6245(3) 0.053(2) 1.000 . Uani d ?
C(3) 0.7574(3) 0.3153(6) 0.6392(3) 0.062(2) 1.000 . Uani d ?
C(4) 0.7518(2) 0.2318(7) 0.6920(3) 0.060(2) 1.000 . Uani d ?
C(5) 0.8112(2) 0.1624(6) 0.7289(2) 0.048(2) 1.000 . Uani d ?
C(11) 1.0035(2) 0.2033(5) 0.7003(2) 0.0344(13) 1.000 . Uani d ?
C(12) 1.0435(3) 0.3326(6) 0.6265(3) 0.059(2) 1.000 . Uani d ?
C(13) 0.9726(3) 0.3516(6) 0.6110(3) 0.053(2) 1.000 . Uani d ?
C(14) 1.1365(2) 0.2070(6) 0.7143(3) 0.060(2) 1.000 . Uani d ?
C(15) 1.1683(3) 0.1261(7) 0.6682(4) 0.083(2) 1.000 . Uani d ?
C(16) 1.1776(3) 0.3392(8) 0.7382(3) 0.080(2) 1.000 . Uani d ?
C(21) 1.0751(2) -0.1828(5) 0.7229(3) 0.040(1) 1.000 . Uani d ?
C(22) 1.0049(3) -0.1947(5) 0.6878(3) 0.053(2) 1.000 . Uani d ?
C(23) 0.9895(3) -0.2627(6) 0.6264(3) 0.070(2) 1.000 . Uani d ?
C(24) 1.0450(4) -0.3147(6) 0.6024(3) 0.074(2) 1.000 . Uani d ?
C(25) 1.1125(3) -0.3003(6) 0.6426(3) 0.067(2) 1.000 . Uani d ?
C(31) 1.0638(2) -0.0008(5) 0.8073(2) 0.0340(13) 1.000 . Uani d ?
C(32) 1.1663(2) -0.0471(6) 0.8844(3) 0.053(2) 1.000 . Uani d ?
C(33) 1.1601(2) -0.1385(6) 0.8342(3) 0.053(2) 1.000 . Uani d ?
C(34) 1.0934(3) 0.1554(6) 0.9092(3) 0.052(2) 1.000 . Uani d ?
C(35) 1.1581(3) 0.2471(7) 0.9275(3) 0.078(2) 1.000 . Uani d ?
C(36) 1.0726(4) 0.1038(7) 0.9714(3) 0.084(2) 1.000 . Uani d ?
C(41) 1.0316(10) 0.018(2) 0.5228(8) 0.101(5) 0.500 S Uiso d ?
C(42) 0.950(3) 0.010(7) 0.508(3) 0.38(2) 0.500 S Uiso d ?
C(43) 0.9069(8) 0.035(2) 0.5191(8) 0.085(4) 0.500 S Uiso d ?
C(44) 0.843(2) 0.079(3) 0.480(1) 0.200(10) 0.500 S Uiso d ?
C(45) 0.829(2) -0.008(4) 0.535(2) 0.258(11) 0.500 S Uiso d ?
C(46) 0.5247(4) 0.0751(7) 0.6532(4) 0.099(3) 1.000 . Uani d ?
C(47) 0.7467(4) 0.2888(8) 0.9280(4) 0.100(3) 1.000 . Uani d ?
H(2) 1.1472 0.3288 0.9487 0.094 1.000 . Uiso c ?
H(4) 1.0324 0.0450 0.9579 0.101 1.000 . Uiso c ?
H(5) 1.1441 0.0404 0.6583 0.099 1.000 . Uiso c ?
H(6) 1.1856 0.3871 0.7001 0.096 1.000 . Uiso c ?
H(1) 0.8269 0.3878 0.5880 0.064 1.000 . Uiso c ?
H(3) 0.7167 0.3621 0.6129 0.075 1.000 . Uiso c ?
H(7) 0.7075 0.2219 0.7032 0.072 1.000 . Uiso c ?
H(8) 0.8071 0.1032 0.7649 0.058 1.000 . Uiso c ?
H(9) 1.0756 0.3731 0.6038 0.071 1.000 . Uiso c ?
H(10) 0.9451 0.4089 0.5762 0.063 1.000 . Uiso c ?
H(11) 1.1373 0.1519 0.7532 0.072 1.000 . Uiso c ?
H(12) 1.1642 0.1761 0.6271 0.099 1.000 . Uiso c ?
H(13) 1.2171 0.1098 0.6893 0.099 1.000 . Uiso c ?
H(14) 1.2219 0.3171 0.7688 0.096 1.000 . Uiso c ?
H(15) 1.1508 0.3961 0.7606 0.096 1.000 . Uiso c ?
H(16) 0.9681 -0.1572 0.7054 0.063 1.000 . Uiso c ?
H(17) 0.9416 -0.2739 0.6009 0.084 1.000 . Uiso c ?
H(18) 1.0363 -0.3592 0.5593 0.088 1.000 . Uiso c ?
H(19) 1.1502 -0.3393 0.6269 0.080 1.000 . Uiso c ?
H(20) 1.2042 -0.0408 0.9244 0.064 1.000 . Uiso c ?
H(21) 1.1931 -0.2091 0.8315 0.064 1.000 . Uiso c ?
H(22) 1.0549 0.2078 0.8827 0.062 1.000 . Uiso c ?
H(23) 1.1959 0.1995 0.9579 0.094 1.000 . Uiso c ?
H(24) 1.1720 0.2707 0.8874 0.094 1.000 . Uiso c ?
H(25) 1.0613 0.1800 0.9961 0.101 1.000 . Uiso c ?
H(26) 1.1111 0.0537 0.9994 0.101 1.000 . Uiso c ?
H(27) 0.5249 0.1732 0.6515 0.119 1.000 . Uiso c ?
H(28) 0.7214 0.2417 0.9555 0.120 1.000 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 106 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 132 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Br 0 8 -0.374 2.456
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 24 0.132 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pd 0 4 -1.177 1.007
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 24 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
BR1 PD1 N3 95.25(11) . . . ?
BR1 PD1 C11 174.76(13) . . . ?
BR1 PD1 C31 87.76(13) . . . ?
N3 PD1 C11 80.1(2) . . . ?
N3 PD1 C31 177.0(2) . . . ?
C11 PD1 C31 96.9(2) . . . ?
CL12 CL1 C47 156.3(55) . . . ?
CL10 CL2 C47 56.8(15) . . . ?
CL10 CL3 CL11 122.8(11) . . . ?
CL10 CL3 C45 76.1(12) . . . ?
CL10 CL3 C47 43.9(5) . . . ?
CL11 CL3 C45 119.4(18) . . . ?
CL11 CL3 C47 79.2(9) . . . ?
C45 CL3 C47 92.1(12) 2_656 2_656 2_656 ?
CL7 CL4 CL9 134.5(9) . . . ?
CL7 CL4 C46 65.5(6) . . . ?
CL9 CL4 C46 70.7(8) . . . ?
CL8 CL5 CL9 82.1(5) . . . ?
CL8 CL5 C46 46.4(4) . . . ?
CL9 CL5 C46 52.0(4) . . . ?
CL7 CL6 CL8 125.6(18) . . . ?
CL7 CL6 C46 52.3(5) . . . ?
CL8 CL6 C46 73.6(16) . . . ?
CL4 CL7 CL6 84.3(4) . . . ?
CL4 CL7 C46 50.1(4) . . . ?
CL6 CL7 C46 46.0(4) . . . ?
CL5 CL8 CL6 141.7(19) . . . ?
CL5 CL8 C46 55.1(6) . . . ?
CL6 CL8 C46 86.6(17) . . . ?
CL4 CL9 CL5 126.8(9) . . . ?
CL4 CL9 C46 64.9(6) . . . ?
CL5 CL9 C46 62.4(5) . . . ?
CL2 CL10 CL3 152.1(20) . . . ?
CL2 CL10 C47 101.3(20) . . . ?
CL3 CL10 C47 51.0(5) . . . ?
CL3 CL11 C47 67.6(9) . . . ?
CL1 CL12 C47 20.7(48) . . . ?
C1 N1 C11 120.5(4) . . . ?
C1 N1 C13 128.7(4) . . . ?
C11 N1 C13 110.6(4) . . . ?
C11 N2 C12 111.0(4) . . . ?
C11 N2 C14 127.3(4) . . . ?
C12 N2 C14 121.6(4) . . . ?
PD1 N3 C1 114.0(3) . . . ?
PD1 N3 C5 128.0(3) . . . ?
C1 N3 C5 118.0(4) . . . ?
C21 N4 C31 127.3(4) . . . ?
C21 N4 C33 122.7(4) . . . ?
C31 N4 C33 109.7(4) . . . ?
C31 N5 C32 110.8(5) . . . ?
C31 N5 C34 124.8(4) . . . ?
C32 N5 C34 124.4(4) . . . ?
C21 N6 C25 116.0(5) . . . ?
N1 C1 N3 112.9(4) . . . ?
N1 C1 C2 123.2(5) . . . ?
N3 C1 C2 123.8(4) . . . ?
C1 C2 C3 117.4(5) . . . ?
C1 C2 H1 121.3 . . . no
C3 C2 H1 121.2 . . . no
C2 C3 C4 119.8(5) . . . ?
C2 C3 H3 120.2 . . . no
C4 C3 H3 120.0 . . . no
C3 C4 C5 119.2(5) . . . ?
C3 C4 H7 120.4 . . . no
C5 C4 H7 120.4 . . . no
N3 C5 C4 121.7(5) . . . ?
N3 C5 H8 119.2 . . . no
C4 C5 H8 119.2 . . . no
PD1 C11 N1 112.2(3) . . . ?
PD1 C11 N2 143.1(4) . . . ?
N1 C11 N2 104.7(4) . . . ?
N2 C12 C13 107.6(4) . . . ?
N2 C12 H9 126.2 . . . no
C13 C12 H9 126.2 . . . no
N1 C13 C12 106.0(4) . . . ?
N1 C13 H10 127.0 . . . no
C12 C13 H10 127.0 . . . no
N2 C14 C15 111.3(5) . . . ?
N2 C14 C16 108.7(5) . . . ?
N2 C14 H11 108.1 . . . no
C15 C14 C16 112.3(5) . . . ?
C15 C14 H11 108.1 . . . no
C16 C14 H11 108.1 . . . no
C14 C15 H5 109.5 . . . no
C14 C15 H12 109.5 . . . no
C14 C15 H13 109.5 . . . no
H5 C15 H12 109.5 . . . no
H5 C15 H13 109.5 . . . no
H12 C15 H13 109.4 . . . no
C14 C16 H6 109.4 . . . no
C14 C16 H14 109.5 . . . no
C14 C16 H15 109.4 . . . no
H6 C16 H14 109.5 . . . no
H6 C16 H15 109.4 . . . no
H14 C16 H15 109.5 . . . no
N4 C21 N6 113.4(4) . . . ?
N4 C21 C22 122.1(5) . . . ?
N6 C21 C22 124.5(5) . . . ?
C21 C22 C23 118.0(5) . . . ?
C21 C22 H16 121.0 . . . no
C23 C22 H16 121.0 . . . no
C22 C23 C24 119.0(5) . . . ?
C22 C23 H17 120.5 . . . no
C24 C23 H17 120.5 . . . no
C23 C24 C25 117.8(6) . . . ?
C23 C24 H18 121.1 . . . no
C25 C24 H18 121.1 . . . no
N6 C25 C24 124.6(6) . . . ?
N6 C25 H19 117.7 . . . no
C24 C25 H19 117.7 . . . no
PD1 C31 N4 129.2(3) . . . ?
PD1 C31 N5 125.4(4) . . . ?
N4 C31 N5 105.2(4) . . . ?
N5 C32 C33 106.9(4) . . . ?
N5 C32 H20 126.5 . . . no
C33 C32 H20 126.5 . . . no
N4 C33 C32 107.3(5) . . . ?
N4 C33 H21 126.3 . . . no
C32 C33 H21 126.3 . . . no
N5 C34 C35 109.6(5) . . . ?
N5 C34 C36 110.5(5) . . . ?
N5 C34 H22 108.3 . . . no
C35 C34 C36 112.0(5) . . . ?
C35 C34 H22 108.2 . . . no
C36 C34 H22 108.2 . . . no
C34 C35 H2 109.5 . . . no
C34 C35 H23 109.4 . . . no
C34 C35 H24 109.5 . . . no
H2 C35 H23 109.4 . . . no
H2 C35 H24 109.5 . . . no
H23 C35 H24 109.5 . . . no
C34 C36 H4 109.4 . . . no
C34 C36 H25 109.5 . . . no
C34 C36 H26 109.4 . . . no
H4 C36 H25 109.5 . . . no
H4 C36 H26 109.5 . . . no
H25 C36 H26 109.5 . . . no
C41 C41 C42 32.8(23) 3_756 3_756 3_756 ?
C41 C41 C42 84.0(51) 3_756 3_756 3_756 ?
C41 C41 C43 101.8(19) 3_756 3_756 3_756 ?
C42 C41 C42 116.8(45) . . . ?
C42 C41 C43 134.6(28) . . . ?
C42 C41 C43 18.3(53) 3_756 3_756 3_756 ?
C41 C42 C41 63.2(45) . . . ?
C41 C42 C43 149.7(71) . . . ?
C41 C42 C43 145.6(97) 3_756 3_756 3_756 ?
C41 C43 C42 16.1(46) 3_756 3_756 3_756 ?
C41 C43 C44 117.0(18) 3_756 3_756 3_756 ?
C41 C43 C45 142.8(17) 3_756 3_756 3_756 ?
C42 C43 C44 132.1(50) . . . ?
C42 C43 C45 150.3(51) . . . ?
C44 C43 C45 57.0(16) . . . ?
C43 C44 C45 72.4(22) . . . ?
CL3 C45 C43 171.5(26) 2_646 2_646 2_646 ?
CL3 C45 C44 121.1(27) 2_646 2_646 2_646 ?
C43 C45 C44 50.6(19) . . . ?
CL4 C46 CL5 109.6(8) . . . ?
CL4 C46 CL6 119.9(8) . . . ?
CL4 C46 CL7 64.3(7) . . . ?
CL4 C46 CL8 127.8(8) . . . ?
CL4 C46 CL9 44.4(6) . . . ?
CL4 C46 H27 109.0 . . . no
CL5 C46 CL6 98.2(6) . . . ?
CL5 C46 CL7 172.3(6) . . . ?
CL5 C46 CL8 78.4(7) . . . ?
CL5 C46 CL9 65.6(6) . . . ?
CL5 C46 H27 109.6 . . . no
CL6 C46 CL7 81.7(6) . . . ?
CL6 C46 CL8 19.8(8) . . . ?
CL6 C46 CL9 120.5(7) . . . ?
CL6 C46 H27 109.9 . . . no
CL7 C46 CL8 101.4(7) . . . ?
CL7 C46 CL9 107.8(7) . . . ?
CL7 C46 H27 77.5 . . . no
CL8 C46 CL9 111.5(8) . . . ?
CL8 C46 H27 116.4 . . . no
CL9 C46 H27 129.6 . . . no
CL1 C47 CL2 106.7(8) . . . ?
CL1 C47 CL3 113.5(9) . . . ?
CL1 C47 CL10 118.2(9) . . . ?
CL1 C47 CL11 92.4(9) . . . ?
CL1 C47 CL12 3.0(8) . . . ?
CL1 C47 H28 109.8 . . . no
CL2 C47 CL3 106.9(6) . . . ?
CL2 C47 CL10 21.9(8) . . . ?
CL2 C47 CL11 139.6(7) . . . ?
CL2 C47 CL12 103.9(6) . . . ?
CL2 C47 H28 109.8 . . . no
CL3 C47 CL10 85.1(7) . . . ?
CL3 C47 CL11 33.1(4) . . . ?
CL3 C47 CL12 115.8(6) . . . ?
CL3 C47 H28 109.8 . . . no
CL10 C47 CL11 118.0(8) . . . ?
CL10 C47 CL12 115.9(7) . . . ?
CL10 C47 H28 117.9 . . . no
CL11 C47 CL12 95.3(6) . . . ?
CL11 C47 H28 95.8 . . . no
CL12 C47 H28 110.2 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
PD1 BR1 2.4633(6) . . ?
PD1 N3 2.094(4) . . ?
PD1 C11 1.974(5) . . ?
PD1 C31 1.970(5) . . ?
CL1 CL12 0.24(2) . . ?
CL1 C47 1.62(2) . . ?
CL2 CL10 0.68(2) . . ?
CL2 C47 1.798(12) . . ?
CL3 CL10 2.21(1) . . ?
CL3 CL11 1.017(11) . . ?
CL3 C45 2.00(4) . . ?
CL3 C47 1.720(11) . . ?
CL4 CL7 1.86(2) . . ?
CL4 CL9 1.22(1) . . ?
CL4 C46 1.582(11) . . ?
CL5 CL8 2.22(2) . . ?
CL5 CL9 1.91(1) . . ?
CL5 C46 1.856(11) . . ?
CL6 CL7 2.347(13) . . ?
CL6 CL8 0.58(2) . . ?
CL6 C46 1.705(11) . . ?
CL7 C46 1.876(10) . . ?
CL8 C46 1.639(12) . . ?
CL9 C46 1.649(11) . . ?
CL10 C47 1.535(13) . . ?
CL11 C47 1.827(13) . . ?
CL12 C47 1.849(11) . . ?
N1 C1 1.399(5) . . ?
N1 C11 1.378(5) . . ?
N1 C13 1.385(6) . . ?
N2 C11 1.335(5) . . ?
N2 C12 1.385(6) . . ?
N2 C14 1.487(6) . . ?
N3 C1 1.334(6) . . ?
N3 C5 1.333(6) . . ?
N4 C21 1.435(6) . . ?
N4 C31 1.364(6) . . ?
N4 C33 1.386(6) . . ?
N5 C31 1.341(6) . . ?
N5 C32 1.385(6) . . ?
N5 C34 1.490(7) . . ?
N6 C21 1.327(6) . . ?
N6 C25 1.336(7) . . ?
C1 C2 1.376(6) . . ?
C2 C3 1.369(7) . . ?
C2 H1 0.95 . . no
C3 C4 1.371(8) . . ?
C3 H3 0.95 . . no
C4 C5 1.381(7) . . ?
C4 H7 0.95 . . no
C5 H8 0.95 . . no
C12 C13 1.346(7) . . ?
C12 H9 0.95 . . no
C13 H10 0.95 . . no
C14 C15 1.473(9) . . ?
C14 C16 1.521(9) . . ?
C14 H11 0.95 . . no
C15 H5 0.95 . . no
C15 H12 0.95 . . no
C15 H13 0.95 . . no
C16 H6 0.95 . . no
C16 H14 0.95 . . no
C16 H15 0.95 . . no
C21 C22 1.374(7) . . ?
C22 C23 1.375(7) . . ?
C22 H16 0.95 . . no
C23 C24 1.388(8) . . ?
C23 H17 0.95 . . no
C24 C25 1.365(9) . . ?
C24 H18 0.95 . . no
C25 H19 0.95 . . no
C32 C33 1.333(8) . . ?
C32 H20 0.95 . . no
C33 H21 0.95 . . no
C34 C35 1.507(8) . . ?
C34 C36 1.507(8) . . ?
C34 H22 0.95 . . no
C35 H2 0.95 . . no
C35 H23 0.95 . . no
C35 H24 0.95 . . no
C36 H4 0.95 . . no
C36 H25 0.95 . . no
C36 H26 0.95 . . no
C41 C41 1.38(4) . . ?
C41 C42 1.54(5) . . ?
C41 C42 0.84(6) . . ?
C41 C43 1.71(3) . . ?
C42 C43 0.95(5) . . ?
C43 C44 1.36(3) . . ?
C43 C45 1.67(4) . . ?
C44 C45 1.47(4) . . ?
C46 H27 0.95 . . no
C47 H28 0.95 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N1 C43 3.54(2) . . no
C12 C24 3.450(9) . 1_565 no
C13 C24 3.546(9) . 1_565 no
C15 C44 3.57(3) . 3_756 no
C15 C41 3.59(2) . . no
C23 C42 3.52(7) . . no
C24 C41 3.58(2) . . no
C25 C44 3.56(3) . 3_756 no
C45 C47 2.68(4) . 2_646 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
PD1 N3 C1 N1 . . . . -1.4(6) no
PD1 N3 C1 C2 . . . . 178.4(5) no
PD1 N3 C5 C4 . . . . 179.7(4) no
PD1 C11 N1 C1 . . . . 6.4(6) no
PD1 C11 N1 C13 . . . . -178.3(4) no
PD1 C11 N2 C12 . . . . 176.7(5) no
PD1 C11 N2 C14 . . . . -6.2(10) no
PD1 C31 N4 C21 . . . . 9.5(7) no
PD1 C31 N4 C33 . . . . -177.0(4) no
PD1 C31 N5 C32 . . . . 176.8(4) no
PD1 C31 N5 C34 . . . . -4.3(7) no
BR1 PD1 N3 C1 . . . . -173.9(3) no
BR1 PD1 N3 C5 . . . . 6.8(5) no
BR1 PD1 C11 N1 . . . . 22.2(18) no
BR1 PD1 C11 N2 . . . . -155.1(11) no
BR1 PD1 C31 N4 . . . . 92.7(4) no
BR1 PD1 C31 N5 . . . . -82.8(4) no
CL1 CL12 C47 CL2 . . . . 159(13) no
CL1 CL12 C47 CL3 . . . . 43(13) no
CL1 CL12 C47 CL10 . . . . 140(13) no
CL1 CL12 C47 CL11 . . . . 15(13) no
CL1 C47 CL2 CL10 . . . . -125.2(18) no
CL1 C47 CL3 CL10 . . . . 118.7(10) no
CL1 C47 CL3 CL11 . . . . -54.4(15) no
CL1 C47 CL3 C45 . . . . -173.9(13) no
CL1 C47 CL10 CL2 . . . . 62.6(19) no
CL1 C47 CL10 CL3 . . . . -114.2(10) no
CL1 C47 CL11 CL3 . . . . 131.8(14) no
CL2 CL10 CL3 CL11 . . . . 1.4(46) no
CL2 CL10 CL3 C45 . . . . -114.8(40) no
CL2 CL10 CL3 C47 . . . . -6.7(37) no
CL2 CL10 C47 CL3 . . . . 176.8(17) no
CL2 CL10 C47 CL11 . . . . 172.5(16) no
CL2 CL10 C47 CL12 . . . . 60.5(18) no
CL2 C47 CL1 CL12 . . . . -21(13) no
CL2 C47 CL3 CL10 . . . . 1.2(7) no
CL2 C47 CL3 CL11 . . . . -171.8(12) no
CL2 C47 CL3 C45 . . . . 68.7(12) no
CL2 C47 CL10 CL3 . . . . -176.8(17) no
CL2 C47 CL11 CL3 . . . . 12.1(18) no
CL3 CL10 CL2 C47 . . . . 5.3(29) no
CL3 CL10 C47 CL11 . . . . -4.3(9) no
CL3 CL10 C47 CL12 . . . . -116.3(8) no
CL3 CL11 C47 CL10 . . . . 7.9(16) no
CL3 CL11 C47 CL12 . . . . 131.0(13) no
CL3 C45 C43 C41 . . . . -79(17) no
CL3 C45 C43 C42 . . . . -105(18) no
CL3 C45 C43 C44 . . . . 14(16) no
CL3 C45 C44 C43 . . . . -177.7(27) no
CL3 C47 CL1 CL12 . . . . -138(13) no
CL3 C47 CL2 CL10 . . . . -3.3(18) no
CL4 CL7 CL6 CL8 . . . . 29.2(27) no
CL4 CL7 CL6 C46 . . . . 36.9(5) no
CL4 CL7 C46 CL5 . . . . -39.0(43) no
CL4 CL7 C46 CL6 . . . . -128.9(7) no
CL4 CL7 C46 CL8 . . . . -126.7(8) no
CL4 CL7 C46 CL9 . . . . -9.5(8) no
CL4 CL9 CL5 CL8 . . . . 48.3(14) no
CL4 CL9 CL5 C46 . . . . 9.1(13) no
CL4 CL9 C46 CL5 . . . . -171.9(11) no
CL4 CL9 C46 CL6 . . . . 103.0(13) no
CL4 CL9 C46 CL7 . . . . 12.2(11) no
CL4 CL9 C46 CL8 . . . . 122.6(12) no
CL4 C46 CL5 CL8 . . . . -126.3(8) no
CL4 C46 CL5 CL9 . . . . -6.0(8) no
CL4 C46 CL6 CL7 . . . . -53.9(8) no
CL4 C46 CL6 CL8 . . . . 119.6(22) no
CL4 C46 CL7 CL6 . . . . 128.9(7) no
CL4 C46 CL8 CL5 . . . . 106.0(12) no
CL4 C46 CL8 CL6 . . . . -72.7(24) no
CL4 C46 CL9 CL5 . . . . 171.9(11) no
CL5 CL8 CL6 CL7 . . . . 4.6(48) no
CL5 CL8 CL6 C46 . . . . -1.7(28) no
CL5 CL8 C46 CL6 . . . . 178.7(22) no
CL5 CL8 C46 CL7 . . . . 172.2(6) no
CL5 CL8 C46 CL9 . . . . 57.7(7) no
CL5 CL9 CL4 CL7 . . . . -25.5(25) no
CL5 CL9 CL4 C46 . . . . -8.9(12) no
CL5 CL9 C46 CL6 . . . . -85.1(8) no
CL5 CL9 C46 CL7 . . . . -175.9(5) no
CL5 CL9 C46 CL8 . . . . -65.4(8) no
CL5 C46 CL4 CL7 . . . . 174.9(5) no
CL5 C46 CL4 CL9 . . . . 7.8(11) no
CL5 C46 CL6 CL7 . . . . -172.2(6) no
CL5 C46 CL6 CL8 . . . . 1.3(21) no
CL5 C46 CL7 CL6 . . . . 89.9(44) no
CL5 C46 CL8 CL6 . . . . -178.7(22) no
CL6 CL7 CL4 CL9 . . . . -17.0(17) no
CL6 CL7 CL4 C46 . . . . -34.2(5) no
CL6 CL7 C46 CL8 . . . . 2.2(7) no
CL6 CL7 C46 CL9 . . . . 119.5(7) no
CL6 CL8 CL5 CL9 . . . . -41.3(37) no
CL6 CL8 CL5 C46 . . . . 2.1(35) no
CL6 CL8 C46 CL7 . . . . -6.5(21) no
CL6 CL8 C46 CL9 . . . . -121.0(20) no
CL6 C46 CL4 CL7 . . . . 62.6(8) no
CL6 C46 CL4 CL9 . . . . -104.5(12) no
CL6 C46 CL5 CL8 . . . . -0.4(7) no
CL6 C46 CL5 CL9 . . . . 119.8(6) no
CL7 CL4 CL9 C46 . . . . -16.6(14) no
CL7 CL4 C46 CL8 . . . . 84.5(11) no
CL7 CL4 C46 CL9 . . . . 167.1(11) no
CL7 CL6 CL8 C46 . . . . 6.3(20) no
CL7 CL6 C46 CL8 . . . . -173.5(21) no
CL7 CL6 C46 CL9 . . . . -105.8(9) no
CL7 C46 CL4 CL9 . . . . -167.1(11) no
CL7 C46 CL5 CL8 . . . . -89.2(44) no
CL7 C46 CL5 CL9 . . . . 31.0(43) no
CL7 C46 CL6 CL8 . . . . 173.5(21) no
CL8 CL5 CL9 C46 . . . . 39.2(5) no
CL8 CL5 C46 CL9 . . . . -120.3(7) no
CL8 CL6 CL7 C46 . . . . -7.7(25) no
CL8 CL6 C46 CL9 . . . . 67.7(22) no
CL8 C46 CL4 CL9 . . . . -82.6(15) no
CL8 C46 CL5 CL9 . . . . 120.3(7) no
CL9 CL4 CL7 C46 . . . . 17.2(15) no
CL9 CL5 CL8 C46 . . . . -43.4(5) no
CL10 CL2 C47 CL11 . . . . -10.2(21) no
CL10 CL2 C47 CL12 . . . . -126.3(17) no
CL10 CL3 CL11 C47 . . . . -5.7(11) no
CL10 CL3 C45 C43 . . . . 175(17) no
CL10 CL3 C45 C44 . . . . -172.5(31) no
CL10 CL3 C47 CL11 . . . . 173.0(14) no
CL10 CL3 C47 CL12 . . . . 116.5(8) no
CL10 C47 CL1 CL12 . . . . -41(13) no
CL10 C47 CL3 CL11 . . . . -173.0(14) no
CL10 C47 CL3 C45 . . . . 67.4(12) no
CL11 CL3 CL10 C47 . . . . 8.1(16) no
CL11 CL3 C45 C43 . . . . 55(17) no
CL11 CL3 C45 C44 . . . . 67.4(33) no
CL11 CL3 C47 CL12 . . . . -56.6(14) no
CL11 C47 CL1 CL12 . . . . -165(13) no
CL11 C47 CL3 C45 . . . . -119.5(18) no
CL12 C47 CL3 C45 . . . . -176.1(12) no
N1 C1 N3 C5 . . . . 178.0(5) no
N1 C1 C2 C3 . . . . -178.0(5) no
N1 C11 PD1 N3 . . . . -5.1(3) no
N1 C11 PD1 C31 . . . . 174.7(4) no
N1 C11 N2 C12 . . . . -0.7(6) no
N1 C11 N2 C14 . . . . 176.4(5) no
N1 C13 C12 N2 . . . . -1.1(7) no
N2 C11 PD1 N3 . . . . 177.6(7) no
N2 C11 PD1 C31 . . . . -2.6(7) no
N2 C11 N1 C1 . . . . -175.3(5) no
N2 C11 N1 C13 . . . . 0.0(6) no
N3 PD1 C31 N4 . . . . -80.4(35) no
N3 PD1 C31 N5 . . . . 104.1(34) no
N3 C1 N1 C11 . . . . -3.3(7) no
N3 C1 N1 C13 . . . . -177.7(5) no
N3 C1 C2 C3 . . . . 2.2(9) no
N3 C5 C4 C3 . . . . 1.2(10) no
N4 C21 N6 C25 . . . . -178.7(5) no
N4 C21 C22 C23 . . . . 178.7(5) no
N4 C31 PD1 C11 . . . . -84.9(4) no
N4 C31 N5 C32 . . . . 0.4(5) no
N4 C31 N5 C34 . . . . 179.4(4) no
N4 C33 C32 N5 . . . . -0.7(6) no
N5 C31 PD1 C11 . . . . 99.7(4) no
N5 C31 N4 C21 . . . . -174.3(4) no
N5 C31 N4 C33 . . . . -0.8(5) no
N6 C21 N4 C31 . . . . 148.7(5) no
N6 C21 N4 C33 . . . . -24.1(7) no
N6 C21 C22 C23 . . . . -1.4(9) no
N6 C25 C24 C23 . . . . -2.7(11) no
C1 N1 C13 C12 . . . . 175.5(5) no
C1 N3 PD1 C11 . . . . 3.7(4) no
C1 N3 PD1 C31 . . . . -0.8(36) no
C1 N3 C5 C4 . . . . 0.4(8) no
C1 C2 C3 C4 . . . . -0.5(10) no
C2 C1 N1 C11 . . . . 177.0(5) no
C2 C1 N1 C13 . . . . 2.6(9) no
C2 C1 N3 C5 . . . . -2.2(8) no
C2 C3 C4 C5 . . . . -1.2(10) no
C5 N3 PD1 C11 . . . . -175.7(5) no
C5 N3 PD1 C31 . . . . 179.9(33) no
C11 N1 C13 C12 . . . . 0.7(7) no
C11 N2 C12 C13 . . . . 1.1(7) no
C11 N2 C14 C15 . . . . 116.4(6) no
C11 N2 C14 C16 . . . . -119.4(6) no
C12 N2 C14 C15 . . . . -66.7(7) no
C12 N2 C14 C16 . . . . 57.5(7) no
C13 C12 N2 C14 . . . . -176.2(6) no
C21 N4 C33 C32 . . . . 174.8(5) no
C21 N6 C25 C24 . . . . 0.7(10) no
C21 C22 C23 C24 . . . . -0.7(10) no
C22 C21 N4 C31 . . . . -31.4(8) no
C22 C21 N4 C33 . . . . 155.8(5) no
C22 C21 N6 C25 . . . . 1.4(8) no
C22 C23 C24 C25 . . . . 2.5(11) no
C31 N4 C33 C32 . . . . 1.0(6) no
C31 N5 C32 C33 . . . . 0.2(6) no
C31 N5 C34 C35 . . . . -128.5(5) no
C31 N5 C34 C36 . . . . 107.6(6) no
C32 N5 C34 C35 . . . . 50.3(7) no
C32 N5 C34 C36 . . . . -73.5(7) no
C33 C32 N5 C34 . . . . -178.8(5) no
C41 C41 C42 C43 . . . . 167(16) no
C41 C41 C42 C43 . . . . 165(17) no
C41 C41 C43 C42 . . . . -13(16) no
C41 C41 C43 C44 . . . . 148.4(23) no
C41 C41 C43 C45 . . . . -141.5(32) no
C41 C42 C41 C42 . . . . 0.0000 no
C41 C42 C41 C43 . . . . -167(16) no
C41 C42 C43 C44 . . . . 134.2(98) no
C41 C42 C43 C45 . . . . -130(10) no
C41 C42 C41 C42 . . . . 0.0000 no
C41 C42 C41 C43 . . . . 5.8(68) no
C41 C42 C43 C44 . . . . 22(20) no
C41 C42 C43 C45 . . . . -74(20) no
C41 C43 C44 C45 . . . . -137.4(21) no
C41 C43 C45 C44 . . . . 92.2(33) no
C42 C41 C41 C42 . . . . 180.0000 no
C42 C41 C41 C43 . . . . 4.2(50) no
C42 C41 C42 C41 . . . . 0.0000 no
C42 C41 C42 C43 . . . . -167(16) no
C42 C41 C43 C44 . . . . -145.2(35) no
C42 C41 C43 C45 . . . . 144.7(41) no
C42 C41 C41 C42 . . . . -180.0000 no
C42 C41 C41 C43 . . . . 175.8(50) no
C42 C41 C42 C41 . . . . 0.00000(10) no
C42 C41 C42 C43 . . . . 165(17) no
C42 C41 C43 C44 . . . . 162(17) no
C42 C41 C43 C45 . . . . -128(17) no
C42 C43 C44 C45 . . . . 144.1(70) no
C42 C43 C45 C44 . . . . -118(10) no
C43 C41 C41 C43 . . . . -180.0000 no
