#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:39:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179121 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/83/4308308.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_4308308
loop_
_publ_author_name
'Haim Weissman'
'Elijah Shirman'
'Tal Ben-Moshe'
'Revital Cohen'
'Gregory Leitus'
'Linda J. W. Shimon'
'Boris Rybtchinski'
_publ_section_title
;
Palladium Complexes of Perylene Diimides: Strong Fluorescence Despite
Direct Attachment of Late Transition Metals to Organic Dyes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4790
_journal_page_last               4792
_journal_paper_doi               10.1021/ic700539b
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C126 H106 Br2 N2 O4 P4 Pd2'
_chemical_formula_weight         2208.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.3060(8)
_cell_angle_beta                 101.7940(8)
_cell_angle_gamma                104.7710(7)
_cell_formula_units_Z            1
_cell_length_a                   13.7360(2)
_cell_length_b                   14.4660(2)
_cell_length_c                   15.5780(2)
_cell_measurement_reflns_used    11743
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     2701.78(7)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package (Bruker Nonius)'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11022
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.7973
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         11022
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0713P)²+1.0568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                8814
_reflns_number_total             11022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700539b-file001_1.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2701.78(6)
_cod_database_code               4308308
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.117177(17) 0.396177(17) 0.725490(15) 0.01588(8) Uani 1 1 d . . .
Br1 Br 0.20814(2) 0.28381(2) 0.77880(2) 0.02330(9) Uani 1 1 d . . .
O1 O -0.25343(18) 0.75434(18) 0.67961(16) 0.0250(5) Uani 1 1 d . . .
O2 O -0.06887(19) 0.6506(2) 0.88800(15) 0.0311(6) Uani 1 1 d . . .
N1 N -0.1672(2) 0.6988(2) 0.78488(17) 0.0196(5) Uani 1 1 d . . .
C1 C -0.1965(2) 0.7044(2) 0.6949(2) 0.0198(6) Uani 1 1 d . . .
C2 C -0.0968(2) 0.6490(2) 0.8080(2) 0.0215(7) Uani 1 1 d . . .
C3 C -0.0574(2) 0.5952(2) 0.7325(2) 0.0197(6) Uani 1 1 d . . .
C4 C -0.0837(2) 0.5994(2) 0.6419(2) 0.0179(6) Uani 1 1 d . . .
C5 C -0.1554(2) 0.6498(2) 0.6216(2) 0.0184(6) Uani 1 1 d . . .
C6 C 0.0036(2) 0.5380(2) 0.7510(2) 0.0210(6) Uani 1 1 d . . .
H6A H 0.0192 0.5337 0.8116 0.025 Uiso 1 1 calc R . .
C7 C 0.0437(2) 0.4853(2) 0.6818(2) 0.0180(6) Uani 1 1 d . . .
C8 C 0.0272(2) 0.4951(2) 0.5944(2) 0.0175(6) Uani 1 1 d . . .
C9 C -0.0404(2) 0.5498(2) 0.5719(2) 0.0161(6) Uani 1 1 d . . .
C10 C -0.0721(2) 0.5532(2) 0.4794(2) 0.0169(6) Uani 1 1 d . . .
C11 C -0.1494(2) 0.5959(2) 0.4610(2) 0.0212(6) Uani 1 1 d . . .
H11A H -0.1762 0.5916 0.3981 0.025 Uiso 1 1 calc R . .
C12 C -0.1901(2) 0.6449(2) 0.5300(2) 0.0206(6) Uani 1 1 d . . .
H12A H -0.2416 0.6749 0.5142 0.025 Uiso 1 1 calc R . .
P1 P -0.04783(6) 0.26042(6) 0.64829(5) 0.01882(17) Uani 1 1 d . . .
C13 C -0.1630(2) 0.2989(3) 0.6155(2) 0.0231(7) Uani 1 1 d . . .
C14 C -0.2166(3) 0.3284(3) 0.6800(2) 0.0372(9) Uani 1 1 d . . .
H14A H -0.1976 0.3225 0.7397 0.045 Uiso 1 1 calc R . .
C15 C -0.2977(3) 0.3665(4) 0.6583(3) 0.0500(12) Uani 1 1 d . . .
H15A H -0.3331 0.3872 0.7035 0.060 Uiso 1 1 calc R . .
C16 C -0.3270(3) 0.3743(3) 0.5717(3) 0.0406(9) Uani 1 1 d . . .
H16A H -0.3831 0.3993 0.5566 0.049 Uiso 1 1 calc R . .
C17 C -0.2739(3) 0.3452(3) 0.5062(3) 0.0310(8) Uani 1 1 d . . .
H17A H -0.2935 0.3507 0.4464 0.037 Uiso 1 1 calc R . .
C18 C -0.1925(3) 0.3084(3) 0.5288(2) 0.0266(7) Uani 1 1 d . . .
H18A H -0.1562 0.2892 0.4841 0.032 Uiso 1 1 calc R . .
C19 C -0.0813(2) 0.1924(3) 0.7250(2) 0.0237(7) Uani 1 1 d . . .
C20 C -0.1441(3) 0.0898(3) 0.6902(2) 0.0317(8) Uani 1 1 d . . .
H20A H -0.1741 0.0522 0.6234 0.038 Uiso 1 1 calc R . .
C21 C -0.1642(4) 0.0410(3) 0.7509(3) 0.0439(10) Uani 1 1 d . . .
H21A H -0.2055 -0.0306 0.7259 0.053 Uiso 1 1 calc R . .
C22 C -0.1240(3) 0.0967(3) 0.8487(3) 0.0394(9) Uani 1 1 d . . .
H22A H -0.1374 0.0630 0.8907 0.047 Uiso 1 1 calc R . .
C23 C -0.0647(3) 0.2009(3) 0.8849(2) 0.0336(8) Uani 1 1 d . . .
H23A H -0.0398 0.2398 0.9516 0.040 Uiso 1 1 calc R . .
C24 C -0.0418(3) 0.2482(3) 0.8234(2) 0.0276(7) Uani 1 1 d . . .
H24A H 0.0010 0.3193 0.8482 0.033 Uiso 1 1 calc R . .
C25 C -0.0556(3) 0.1631(2) 0.5369(2) 0.0219(7) Uani 1 1 d . . .
C26 C 0.0380(3) 0.1592(3) 0.5182(2) 0.0266(7) Uani 1 1 d . . .
H26A H 0.1038 0.2054 0.5640 0.032 Uiso 1 1 calc R . .
C27 C 0.0369(3) 0.0884(3) 0.4328(3) 0.0350(8) Uani 1 1 d . . .
H27A H 0.1015 0.0874 0.4202 0.042 Uiso 1 1 calc R . .
C28 C -0.0592(3) 0.0191(3) 0.3661(2) 0.0356(9) Uani 1 1 d . . .
H28A H -0.0604 -0.0296 0.3080 0.043 Uiso 1 1 calc R . .
C29 C -0.1520(3) 0.0216(3) 0.3846(2) 0.0336(8) Uani 1 1 d . . .
H29A H -0.2175 -0.0260 0.3392 0.040 Uiso 1 1 calc R . .
C30 C -0.1516(3) 0.0929(3) 0.4691(2) 0.0270(7) Uani 1 1 d . . .
H30A H -0.2166 0.0940 0.4808 0.032 Uiso 1 1 calc R . .
C31 C -0.2048(2) 0.7588(2) 0.8596(2) 0.0212(6) Uani 1 1 d . . .
H31A H -0.2608 0.7791 0.8259 0.025 Uiso 1 1 calc R . .
C32 C -0.2578(3) 0.6958(3) 0.9109(2) 0.0245(7) Uani 1 1 d . . .
H32A H -0.2061 0.6727 0.9451 0.029 Uiso 1 1 calc R . .
H32B H -0.3174 0.6337 0.8640 0.029 Uiso 1 1 calc R . .
C33 C -0.2987(3) 0.7640(3) 0.9817(2) 0.0275(7) Uani 1 1 d . . .
H33A H -0.3547 0.7821 0.9465 0.033 Uiso 1 1 calc R . .
H33B H -0.3303 0.7248 1.0170 0.033 Uiso 1 1 calc R . .
C34 C -0.2096(3) 0.8630(3) 1.0519(2) 0.0297(8) Uani 1 1 d . . .
H34A H -0.2383 0.9060 1.0961 0.036 Uiso 1 1 calc R . .
H34B H -0.1557 0.8452 1.0899 0.036 Uiso 1 1 calc R . .
C35 C -0.1583(3) 0.9245(3) 0.9997(2) 0.0306(8) Uani 1 1 d . . .
H35A H -0.0991 0.9871 1.0464 0.037 Uiso 1 1 calc R . .
H35B H -0.2109 0.9474 0.9663 0.037 Uiso 1 1 calc R . .
C36 C -0.1168(3) 0.8599(2) 0.9279(2) 0.0233(7) Uani 1 1 d . . .
H36A H -0.0892 0.8998 0.8916 0.028 Uiso 1 1 calc R . .
H36B H -0.0579 0.8443 0.9620 0.028 Uiso 1 1 calc R . .
P2 P 0.26833(6) 0.54641(6) 0.80915(5) 0.01761(17) Uani 1 1 d . . .
C37 C 0.3736(2) 0.5532(2) 0.7535(2) 0.0204(6) Uani 1 1 d . . .
C38 C 0.4365(3) 0.6474(3) 0.7551(2) 0.0277(7) Uani 1 1 d . . .
H38A H 0.4290 0.7105 0.7904 0.033 Uiso 1 1 calc R . .
C39 C 0.5093(3) 0.6486(3) 0.7055(3) 0.0314(8) Uani 1 1 d . . .
H39A H 0.5506 0.7123 0.7057 0.038 Uiso 1 1 calc R . .
C40 C 0.5224(3) 0.5570(3) 0.6556(3) 0.0327(8) Uani 1 1 d . . .
H40A H 0.5724 0.5581 0.6215 0.039 Uiso 1 1 calc R . .
C41 C 0.4628(3) 0.4639(3) 0.6554(2) 0.0290(8) Uani 1 1 d . . .
H41A H 0.4726 0.4013 0.6221 0.035 Uiso 1 1 calc R . .
C42 C 0.3885(2) 0.4622(3) 0.7041(2) 0.0236(7) Uani 1 1 d . . .
H42A H 0.3475 0.3982 0.7037 0.028 Uiso 1 1 calc R . .
C43 C 0.3269(2) 0.5599(2) 0.9298(2) 0.0205(6) Uani 1 1 d . . .
C44 C 0.2599(3) 0.5338(3) 0.9813(2) 0.0258(7) Uani 1 1 d . . .
H44A H 0.1854 0.5061 0.9517 0.031 Uiso 1 1 calc R . .
C45 C 0.4106(3) 0.5871(3) 1.1183(2) 0.0328(8) Uani 1 1 d . . .
H45A H 0.4391 0.5966 1.1827 0.039 Uiso 1 1 calc R . .
C46 C 0.3009(3) 0.5480(3) 1.0750(2) 0.0315(8) Uani 1 1 d . . .
H46A H 0.2547 0.5313 1.1099 0.038 Uiso 1 1 calc R . .
C47 C 0.4774(3) 0.6119(3) 1.0675(3) 0.0352(8) Uani 1 1 d . . .
H47A H 0.5520 0.6380 1.0968 0.042 Uiso 1 1 calc R . .
C48 C 0.4363(3) 0.5990(3) 0.9741(2) 0.0268(7) Uani 1 1 d . . .
H48A H 0.4828 0.6169 0.9398 0.032 Uiso 1 1 calc R . .
C49 C 0.2428(3) 0.6674(2) 0.8225(2) 0.0219(7) Uani 1 1 d . . .
C50 C 0.2211(3) 0.6933(3) 0.7431(2) 0.0256(7) Uani 1 1 d . . .
H50A H 0.2294 0.6531 0.6855 0.031 Uiso 1 1 calc R . .
C51 C 0.1751(3) 0.8363(3) 0.8309(3) 0.0402(9) Uani 1 1 d . . .
H51A H 0.1512 0.8930 0.8337 0.048 Uiso 1 1 calc R . .
C52 C 0.1980(3) 0.8120(3) 0.9101(3) 0.0398(9) Uani 1 1 d . . .
H52A H 0.1905 0.8532 0.9676 0.048 Uiso 1 1 calc R . .
C53 C 0.1877(3) 0.7767(3) 0.7472(3) 0.0354(8) Uani 1 1 d . . .
H53A H 0.1732 0.7933 0.6926 0.042 Uiso 1 1 calc R . .
C54 C 0.2315(3) 0.7288(3) 0.9070(2) 0.0297(8) Uani 1 1 d . . .
H54A H 0.2469 0.7134 0.9622 0.036 Uiso 1 1 calc R . .
C101 C 0.3466(4) 0.1791(4) 0.5745(4) 0.0590(13) Uani 1 1 d . . .
H10A H 0.2861 0.1950 0.5855 0.071 Uiso 1 1 calc R . .
C102 C 0.3622(4) 0.1667(3) 0.4889(3) 0.0575(13) Uani 1 1 d . . .
H10B H 0.3131 0.1748 0.4417 0.069 Uiso 1 1 calc R . .
C103 C 0.4465(5) 0.1429(4) 0.4698(4) 0.0753(16) Uani 1 1 d . . .
H10C H 0.4575 0.1341 0.4099 0.090 Uiso 1 1 calc R . .
C104 C 0.5168(5) 0.1316(6) 0.5409(6) 0.099(2) Uani 1 1 d . . .
H10D H 0.5773 0.1155 0.5301 0.119 Uiso 1 1 calc R . .
C105 C 0.4988(5) 0.1437(6) 0.6265(5) 0.093(2) Uani 1 1 d . . .
H10E H 0.5460 0.1340 0.6740 0.112 Uiso 1 1 calc R . .
C106 C 0.4143(4) 0.1695(4) 0.6446(4) 0.0717(16) Uani 1 1 d . . .
H106 H 0.4033 0.1804 0.7047 0.086 Uiso 1 1 calc R . .
C107 C -0.5471(6) 0.8867(5) 1.1289(5) 0.011(2) Uiso 0.25 1 d PGD A 1
H10F H -0.5603 0.8245 1.1437 0.013 Uiso 0.25 1 d P B 1
C108 C -0.4968(6) 0.8949(5) 1.0613(5) 0.017(2) Uiso 0.25 1 d PGD A 1
H10G H -0.4709 0.8398 1.0326 0.020 Uiso 0.25 1 d P C 1
C109 C -0.4825(6) 0.9814(6) 1.0377(5) 0.022(3) Uiso 0.25 1 d PGD . 1
H10H H -0.4436 0.9871 0.9943 0.027 Uiso 0.25 1 d P D 1
C110 C -0.5185(7) 1.0596(5) 1.0817(6) 0.028(3) Uiso 0.25 1 d PGD . 1
H11B H -0.5058 1.1190 1.0670 0.034 Uiso 0.25 1 d P E 1
C111 C -0.5688(6) 1.0514(5) 1.1492(5) 0.020(3) Uiso 0.25 1 d PGD A 1
H11C H -0.5952 1.1037 1.1780 0.024 Uiso 0.25 1 d P F 1
C112 C -0.5831(6) 0.9649(6) 1.1728(5) 0.011(2) Uiso 0.25 1 d PGD A 1
H11D H -0.6224 0.9564 1.2164 0.013 Uiso 0.25 1 d P G 1
C113 C -0.4520(5) 0.8998(5) 1.1528(5) 0.010(2) Uiso 0.25 1 d PGD H 2
H11E H -0.4029 0.8631 1.1430 0.012 Uiso 0.25 1 d P I 2
C114 C -0.4026(4) 1.0059(5) 1.2039(5) 0.019(2) Uiso 0.25 1 d PGD H 2
H11F H -0.3284 1.0437 1.2269 0.022 Uiso 0.25 1 d P J 2
C115 C -0.4622(5) 1.0673(4) 1.2330(5) 0.016(2) Uiso 0.25 1 d PGD H 2
H11G H -0.4378 1.1408 1.2666 0.019 Uiso 0.25 1 d P K 2
C116 C -0.5711(5) 1.0226(5) 1.2110(5) 0.015(2) Uiso 0.25 1 d PGD H 2
H11H H -0.6216 1.0574 1.2223 0.018 Uiso 0.25 1 d P L 2
C117 C -0.6205(4) 0.9164(5) 1.1599(5) 0.008(2) Uiso 0.25 1 d PGD H 2
H11I H -0.6962 0.8768 1.1384 0.010 Uiso 0.25 1 d P M 2
C118 C -0.5610(5) 0.8550(4) 1.1308(5) 0.007(2) Uiso 0.25 1 d PGD H 2
H11J H -0.5947 0.7825 1.0958 0.008 Uiso 0.25 1 calc PR H 2
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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C7 Pd1 P2 87.69(8) . . ?
C7 Pd1 P1 86.19(8) . . ?
P2 Pd1 P1 172.12(3) . . ?
C7 Pd1 Br1 179.57(9) . . ?
P2 Pd1 Br1 92.65(2) . . ?
P1 Pd1 Br1 93.49(2) . . ?
C2 N1 C1 122.7(2) . . ?
C2 N1 C31 120.0(2) . . ?
C1 N1 C31 117.0(2) . . ?
O1 C1 N1 120.4(3) . . ?
O1 C1 C5 121.9(3) . . ?
N1 C1 C5 117.7(3) . . ?
O2 C2 N1 120.8(3) . . ?
O2 C2 C3 121.4(3) . . ?
N1 C2 C3 117.8(3) . . ?
C6 C3 C4 119.8(3) . . ?
C6 C3 C2 118.8(3) . . ?
C4 C3 C2 121.4(3) . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 C9 121.6(3) . . ?
C3 C4 C9 119.7(3) . . ?
C12 C5 C4 119.0(3) . . ?
C12 C5 C1 119.5(3) . . ?
C4 C5 C1 121.5(3) . . ?
C3 C6 C7 121.3(3) . . ?
C3 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 Pd1 127.7(2) . . ?
C6 C7 Pd1 111.8(2) . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 C10 123.4(3) . 2_566 ?
C9 C8 C10 117.6(3) . 2_566 ?
C8 C9 C4 119.4(3) . . ?
C8 C9 C10 122.7(3) . . ?
C4 C9 C10 117.8(3) . . ?
C11 C10 C9 117.9(3) . . ?
C11 C10 C8 122.4(3) . 2_566 ?
C9 C10 C8 119.5(3) . 2_566 ?
C10 C11 C12 123.4(3) . . ?
C10 C11 H11A 118.3 . . ?
C12 C11 H11A 118.3 . . ?
C5 C12 C11 119.8(3) . . ?
C5 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C25 P1 C19 107.01(15) . . ?
C25 P1 C13 103.46(15) . . ?
C19 P1 C13 103.64(15) . . ?
C25 P1 Pd1 114.66(10) . . ?
C19 P1 Pd1 110.98(11) . . ?
C13 P1 Pd1 116.08(11) . . ?
C14 C13 C18 118.3(3) . . ?
C14 C13 P1 120.8(3) . . ?
C18 C13 P1 120.6(2) . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 119.6(4) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C17 C18 C13 121.2(3) . . ?
C17 C18 H18A 119.4 . . ?
C13 C18 H18A 119.4 . . ?
C20 C19 C24 119.0(3) . . ?
C20 C19 P1 123.0(3) . . ?
C24 C19 P1 118.0(3) . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C20 C21 C22 119.9(4) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 H24A 119.7 . . ?
C19 C24 H24A 119.7 . . ?
C26 C25 C30 118.6(3) . . ?
C26 C25 P1 118.4(2) . . ?
C30 C25 P1 123.0(2) . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.6 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
C28 C29 C30 120.9(3) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C29 C30 C25 120.1(3) . . ?
C29 C30 H30A 119.9 . . ?
C25 C30 H30A 119.9 . . ?
N1 C31 C36 110.9(2) . . ?
N1 C31 C32 114.0(3) . . ?
C36 C31 C32 112.9(3) . . ?
N1 C31 H31A 106.1 . . ?
C36 C31 H31A 106.1 . . ?
C32 C31 H31A 106.1 . . ?
C31 C32 C33 109.0(3) . . ?
C31 C32 H32A 109.9 . . ?
C33 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
C33 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C34 C33 C32 111.1(3) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 110.7(3) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 111.4(3) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C31 C36 C35 110.5(3) . . ?
C31 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C31 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C43 P2 C49 104.63(15) . . ?
C43 P2 C37 106.76(14) . . ?
C49 P2 C37 103.93(14) . . ?
C43 P2 Pd1 112.28(10) . . ?
C49 P2 Pd1 114.15(11) . . ?
C37 P2 Pd1 114.21(10) . . ?
C42 C37 C38 118.9(3) . . ?
C42 C37 P2 119.2(2) . . ?
C38 C37 P2 121.7(2) . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C40 C41 C42 119.8(3) . . ?
C40 C41 H41A 120.1 . . ?
C42 C41 H41A 120.1 . . ?
C37 C42 C41 120.7(3) . . ?
C37 C42 H42A 119.7 . . ?
C41 C42 H42A 119.7 . . ?
C44 C43 C48 118.9(3) . . ?
C44 C43 P2 118.6(2) . . ?
C48 C43 P2 122.4(2) . . ?
C46 C44 C43 120.7(3) . . ?
C46 C44 H44A 119.7 . . ?
C43 C44 H44A 119.7 . . ?
C47 C45 C46 119.9(3) . . ?
C47 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C44 C46 C45 119.8(3) . . ?
C44 C46 H46A 120.1 . . ?
C45 C46 H46A 120.1 . . ?
C45 C47 C48 120.2(3) . . ?
C45 C47 H47A 119.9 . . ?
C48 C47 H47A 119.9 . . ?
C47 C48 C43 120.5(3) . . ?
C47 C48 H48A 119.7 . . ?
C43 C48 H48A 119.7 . . ?
C50 C49 C54 118.5(3) . . ?
C50 C49 P2 119.2(2) . . ?
C54 C49 P2 121.8(3) . . ?
C53 C50 C49 120.9(3) . . ?
C53 C50 H50A 119.5 . . ?
C49 C50 H50A 119.5 . . ?
C52 C51 C53 119.2(3) . . ?
C52 C51 H51A 120.4 . . ?
C53 C51 H51A 120.4 . . ?
C51 C52 C54 121.3(3) . . ?
C51 C52 H52A 119.4 . . ?
C54 C52 H52A 119.4 . . ?
C50 C53 C51 120.2(3) . . ?
C50 C53 H53A 119.9 . . ?
C51 C53 H53A 119.9 . . ?
C52 C54 C49 119.9(3) . . ?
C52 C54 H54A 120.0 . . ?
C49 C54 H54A 120.0 . . ?
C106 C101 C102 122.0(5) . . ?
C106 C101 H10A 119.0 . . ?
C102 C101 H10A 119.0 . . ?
C103 C102 C101 121.1(5) . . ?
C103 C102 H10B 119.5 . . ?
C101 C102 H10B 119.5 . . ?
C102 C103 C104 117.8(6) . . ?
C102 C103 H10C 121.1 . . ?
C104 C103 H10C 121.1 . . ?
C105 C104 C103 120.0(6) . . ?
C105 C104 H10D 120.0 . . ?
C103 C104 H10D 120.0 . . ?
C106 C105 C104 121.0(6) . . ?
C106 C105 H10E 119.5 . . ?
C104 C105 H10E 119.5 . . ?
C101 C106 C105 118.0(6) . . ?
C101 C106 H106 121.0 . . ?
C105 C106 H106 121.0 . . ?
C108 C107 C112 120.0 . . ?
C108 C107 H10F 120.4 . . ?
C112 C107 H10F 119.5 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H10G 121.6 . . ?
C107 C108 H10G 118.4 . . ?
C110 C109 C108 120.0 . . ?
C110 C109 C109 76.0(8) . 2_477 ?
C108 C109 C109 144.2(10) . 2_477 ?
C110 C109 C110 125.6(8) . 2_477 ?
C108 C109 C110 106.7(8) . 2_477 ?
C109 C109 C110 49.6(4) 2_477 2_477 ?
C110 C109 H10H 121.7 . . ?
C108 C109 H10H 118.1 . . ?
C109 C109 H10H 59.1 2_477 . ?
C110 C109 H10H 32.5 2_477 . ?
C109 C110 C111 120.0 . . ?
C109 C110 C109 54.4(7) . 2_477 ?
C111 C110 C109 150.4(9) . 2_477 ?
C109 C110 H11B 119.1 . . ?
C111 C110 H11B 120.8 . . ?
C109 C110 H11B 73.7 2_477 . ?
C112 C111 C110 120.0 . . ?
C112 C111 H11C 119.7 . . ?
C110 C111 H11C 120.2 . . ?
C112 C111 H11H 67.9 . . ?
C110 C111 H11H 172.0 . . ?
H11C C111 H11H 51.9 . . ?
C111 C112 C107 120.0 . . ?
C111 C112 H11D 120.4 . . ?
C107 C112 H11D 119.5 . . ?
C114 C113 C118 120.0 . . ?
C114 C113 H10F 131.2 . . ?
C118 C113 H10F 20.3 . . ?
C114 C113 H11E 113.3 . . ?
C118 C113 H11E 126.2 . . ?
H10F C113 H11E 110.3 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H11F 127.0 . . ?
C115 C114 H11F 112.9 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H11G 112.3 . . ?
C114 C115 H11G 127.7 . . ?
C115 C116 C117 120.0 . . ?
C115 C116 H11C 94.0 . . ?
C117 C116 H11C 124.2 . . ?
C115 C116 H11D 135.0 . . ?
C117 C116 H11D 40.3 . . ?
H11C C116 H11D 130.9 . . ?
C115 C116 H11H 127.8 . . ?
C117 C116 H11H 112.0 . . ?
H11C C116 H11H 50.0 . . ?
H11D C116 H11H 88.8 . . ?
C118 C117 C116 120.0 . . ?
C118 C117 H11D 134.9 . . ?
C116 C117 H11D 50.6 . . ?
C118 C117 H11I 112.5 . . ?
C116 C117 H11I 127.4 . . ?
H11D C117 H11I 92.9 . . ?
C117 C118 C113 120.0 . . ?
C117 C118 H10F 118.9 . . ?
C113 C118 H10F 97.0 . . ?
C117 C118 H11J 120.0 . . ?
C113 C118 H11J 120.0 . . ?
H10F C118 H11J 52.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C7 2.019(3) . ?
Pd1 P2 2.3550(8) . ?
Pd1 P1 2.3607(8) . ?
Pd1 Br1 2.5204(4) . ?
O1 C1 1.229(4) . ?
O2 C2 1.218(4) . ?
N1 C2 1.399(4) . ?
N1 C1 1.411(4) . ?
N1 C31 1.489(4) . ?
C1 C5 1.474(4) . ?
C2 C3 1.476(4) . ?
C3 C6 1.369(4) . ?
C3 C4 1.409(4) . ?
C4 C5 1.408(4) . ?
C4 C9 1.431(4) . ?
C5 C12 1.381(4) . ?
C6 C7 1.409(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.391(4) . ?
C8 C9 1.424(4) . ?
C8 C10 1.482(4) 2_566 ?
C9 C10 1.438(4) . ?
C10 C11 1.383(4) . ?
C10 C8 1.482(4) 2_566 ?
C11 C12 1.392(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
P1 C25 1.821(3) . ?
P1 C19 1.827(3) . ?
P1 C13 1.837(3) . ?
C13 C14 1.387(5) . ?
C13 C18 1.389(5) . ?
C14 C15 1.392(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.375(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.392(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.385(5) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.375(5) . ?
C19 C24 1.399(4) . ?
C20 C21 1.377(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.391(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.381(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.382(5) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(5) . ?
C25 C30 1.400(5) . ?
C26 C27 1.395(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.391(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.370(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.392(5) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.525(4) . ?
C31 C32 1.535(4) . ?
C31 H31A 1.0000 . ?
C32 C33 1.536(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.523(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.523(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.525(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
P2 C43 1.814(3) . ?
P2 C49 1.829(3) . ?
P2 C37 1.830(3) . ?
C37 C42 1.389(4) . ?
C37 C38 1.405(5) . ?
C38 C39 1.383(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.387(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.385(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.391(4) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.396(4) . ?
C43 C48 1.397(5) . ?
C44 C46 1.380(5) . ?
C44 H44A 0.9500 . ?
C45 C47 1.381(5) . ?
C45 C46 1.399(5) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.381(5) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.399(5) . ?
C49 C54 1.402(4) . ?
C50 C53 1.384(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.382(6) . ?
C51 C53 1.392(5) . ?
C51 H51A 0.9500 . ?
C52 C54 1.386(5) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C101 C106 1.349(7) . ?
C101 C102 1.358(7) . ?
C101 H10A 0.9500 . ?
C102 C103 1.352(8) . ?
C102 H10B 0.9500 . ?
C103 C104 1.394(9) . ?
C103 H10C 0.9500 . ?
C104 C105 1.371(10) . ?
C104 H10D 0.9500 . ?
C105 C106 1.362(9) . ?
C105 H10E 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C107 H10F 0.9804 . ?
C108 C109 1.3900 . ?
C108 H10G 0.9733 . ?
C109 C110 1.3900 . ?
C109 C109 1.484(14) 2_477 ?
C109 C110 1.770(12) 2_477 ?
C109 H10H 0.9544 . ?
C110 C111 1.3900 . ?
C110 C109 1.770(15) 2_477 ?
C110 H11B 0.9407 . ?
C111 C112 1.3900 . ?
C111 H11C 0.9474 . ?
C111 H11H 1.4627 . ?
C112 H11D 0.9684 . ?
C113 C114 1.3900 . ?
C113 C118 1.3900 . ?
C113 H10F 1.5520 . ?
C113 H11E 0.9661 . ?
C114 C115 1.3900 . ?
C114 H11F 0.9542 . ?
C115 C116 1.3900 . ?
C115 H11G 0.9555 . ?
C116 C117 1.3900 . ?
C116 H11C 1.5021 . ?
C116 H11D 1.0736 . ?
C116 H11H 0.9690 . ?
C117 C118 1.3900 . ?
C117 H11D 0.8988 . ?
C117 H11I 0.9769 . ?
C118 H10F 0.5420 . ?
C118 H11J 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 O1 -175.5(3) . . . . ?
C31 N1 C1 O1 -2.3(4) . . . . ?
C2 N1 C1 C5 3.8(4) . . . . ?
C31 N1 C1 C5 176.9(3) . . . . ?
C1 N1 C2 O2 176.0(3) . . . . ?
C31 N1 C2 O2 3.0(5) . . . . ?
C1 N1 C2 C3 -3.8(4) . . . . ?
C31 N1 C2 C3 -176.8(3) . . . . ?
O2 C2 C3 C6 6.2(5) . . . . ?
N1 C2 C3 C6 -174.0(3) . . . . ?
O2 C2 C3 C4 -175.5(3) . . . . ?
N1 C2 C3 C4 4.3(5) . . . . ?
C6 C3 C4 C5 173.5(3) . . . . ?
C2 C3 C4 C5 -4.8(4) . . . . ?
C6 C3 C4 C9 -4.3(4) . . . . ?
C2 C3 C4 C9 177.4(3) . . . . ?
C3 C4 C5 C12 -173.3(3) . . . . ?
C9 C4 C5 C12 4.5(4) . . . . ?
C3 C4 C5 C1 4.7(4) . . . . ?
C9 C4 C5 C1 -177.5(3) . . . . ?
O1 C1 C5 C12 -6.9(5) . . . . ?
N1 C1 C5 C12 173.8(3) . . . . ?
O1 C1 C5 C4 175.1(3) . . . . ?
N1 C1 C5 C4 -4.2(4) . . . . ?
C4 C3 C6 C7 2.0(5) . . . . ?
C2 C3 C6 C7 -179.7(3) . . . . ?
C3 C6 C7 C8 3.7(5) . . . . ?
C3 C6 C7 Pd1 -174.0(2) . . . . ?
P2 Pd1 C7 C8 100.2(3) . . . . ?
P1 Pd1 C7 C8 -84.8(3) . . . . ?
Br1 Pd1 C7 C8 -43(11) . . . . ?
P2 Pd1 C7 C6 -82.4(2) . . . . ?
P1 Pd1 C7 C6 92.7(2) . . . . ?
Br1 Pd1 C7 C6 135(11) . . . . ?
C6 C7 C8 C9 -6.8(4) . . . . ?
Pd1 C7 C8 C9 170.5(2) . . . . ?
C6 C7 C8 C10 176.5(3) . . . 2_566 ?
Pd1 C7 C8 C10 -6.3(4) . . . 2_566 ?
C7 C8 C9 C4 4.3(4) . . . . ?
C10 C8 C9 C4 -178.7(3) 2_566 . . . ?
C7 C8 C9 C10 -172.4(3) . . . . ?
C10 C8 C9 C10 4.6(5) 2_566 . . . ?
C5 C4 C9 C8 -176.6(3) . . . . ?
C3 C4 C9 C8 1.2(4) . . . . ?
C5 C4 C9 C10 0.3(4) . . . . ?
C3 C4 C9 C10 178.0(3) . . . . ?
C8 C9 C10 C11 171.1(3) . . . . ?
C4 C9 C10 C11 -5.7(4) . . . . ?
C8 C9 C10 C8 -4.7(5) . . . 2_566 ?
C4 C9 C10 C8 178.6(3) . . . 2_566 ?
C9 C10 C11 C12 6.7(5) . . . . ?
C8 C10 C11 C12 -177.7(3) 2_566 . . . ?
C4 C5 C12 C11 -3.7(5) . . . . ?
C1 C5 C12 C11 178.2(3) . . . . ?
C10 C11 C12 C5 -2.0(5) . . . . ?
C7 Pd1 P1 C25 106.17(14) . . . . ?
P2 Pd1 P1 C25 145.3(2) . . . . ?
Br1 Pd1 P1 C25 -73.54(12) . . . . ?
C7 Pd1 P1 C19 -132.44(14) . . . . ?
P2 Pd1 P1 C19 -93.3(2) . . . . ?
Br1 Pd1 P1 C19 47.85(11) . . . . ?
C7 Pd1 P1 C13 -14.48(14) . . . . ?
P2 Pd1 P1 C13 24.7(2) . . . . ?
Br1 Pd1 P1 C13 165.80(11) . . . . ?
C25 P1 C13 C14 147.4(3) . . . . ?
C19 P1 C13 C14 35.8(3) . . . . ?
Pd1 P1 C13 C14 -86.1(3) . . . . ?
C25 P1 C13 C18 -38.5(3) . . . . ?
C19 P1 C13 C18 -150.1(3) . . . . ?
Pd1 P1 C13 C18 88.0(3) . . . . ?
C18 C13 C14 C15 -0.1(6) . . . . ?
P1 C13 C14 C15 174.1(3) . . . . ?
C13 C14 C15 C16 0.8(7) . . . . ?
C14 C15 C16 C17 -0.9(7) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C16 C17 C18 C13 0.5(5) . . . . ?
C14 C13 C18 C17 -0.6(5) . . . . ?
P1 C13 C18 C17 -174.8(3) . . . . ?
C25 P1 C19 C20 -26.1(3) . . . . ?
C13 P1 C19 C20 82.9(3) . . . . ?
Pd1 P1 C19 C20 -151.9(3) . . . . ?
C25 P1 C19 C24 154.7(3) . . . . ?
C13 P1 C19 C24 -96.3(3) . . . . ?
Pd1 P1 C19 C24 28.9(3) . . . . ?
C24 C19 C20 C21 -3.0(6) . . . . ?
P1 C19 C20 C21 177.8(3) . . . . ?
C19 C20 C21 C22 2.5(6) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C21 C22 C23 C24 -2.8(6) . . . . ?
C22 C23 C24 C19 2.2(6) . . . . ?
C20 C19 C24 C23 0.7(5) . . . . ?
P1 C19 C24 C23 179.9(3) . . . . ?
C19 P1 C25 C26 -107.1(3) . . . . ?
C13 P1 C25 C26 143.8(3) . . . . ?
Pd1 P1 C25 C26 16.4(3) . . . . ?
C19 P1 C25 C30 73.6(3) . . . . ?
C13 P1 C25 C30 -35.4(3) . . . . ?
Pd1 P1 C25 C30 -162.8(2) . . . . ?
C30 C25 C26 C27 1.2(5) . . . . ?
P1 C25 C26 C27 -178.1(3) . . . . ?
C25 C26 C27 C28 -1.2(6) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C28 C29 C30 C25 -0.4(5) . . . . ?
C26 C25 C30 C29 -0.4(5) . . . . ?
P1 C25 C30 C29 178.8(3) . . . . ?
C2 N1 C31 C36 72.6(4) . . . . ?
C1 N1 C31 C36 -100.8(3) . . . . ?
C2 N1 C31 C32 -56.2(4) . . . . ?
C1 N1 C31 C32 130.5(3) . . . . ?
N1 C31 C32 C33 -176.8(3) . . . . ?
C36 C31 C32 C33 55.6(4) . . . . ?
C31 C32 C33 C34 -56.7(4) . . . . ?
C32 C33 C34 C35 58.3(4) . . . . ?
C33 C34 C35 C36 -57.0(4) . . . . ?
N1 C31 C36 C35 175.8(3) . . . . ?
C32 C31 C36 C35 -54.9(4) . . . . ?
C34 C35 C36 C31 54.7(4) . . . . ?
C7 Pd1 P2 C43 133.48(14) . . . . ?
P1 Pd1 P2 C43 94.4(2) . . . . ?
Br1 Pd1 P2 C43 -46.78(11) . . . . ?
C7 Pd1 P2 C49 14.62(14) . . . . ?
P1 Pd1 P2 C49 -24.5(2) . . . . ?
Br1 Pd1 P2 C49 -165.64(11) . . . . ?
C7 Pd1 P2 C37 -104.78(14) . . . . ?
P1 Pd1 P2 C37 -143.9(2) . . . . ?
Br1 Pd1 P2 C37 74.96(11) . . . . ?
C43 P2 C37 C42 91.3(3) . . . . ?
C49 P2 C37 C42 -158.4(3) . . . . ?
Pd1 P2 C37 C42 -33.4(3) . . . . ?
C43 P2 C37 C38 -91.9(3) . . . . ?
C49 P2 C37 C38 18.4(3) . . . . ?
Pd1 P2 C37 C38 143.4(2) . . . . ?
C42 C37 C38 C39 2.2(5) . . . . ?
P2 C37 C38 C39 -174.5(3) . . . . ?
C37 C38 C39 C40 -1.4(5) . . . . ?
C38 C39 C40 C41 -0.2(6) . . . . ?
C39 C40 C41 C42 1.1(5) . . . . ?
C38 C37 C42 C41 -1.4(5) . . . . ?
P2 C37 C42 C41 175.5(3) . . . . ?
C40 C41 C42 C37 -0.2(5) . . . . ?
C49 P2 C43 C44 84.8(3) . . . . ?
C37 P2 C43 C44 -165.4(3) . . . . ?
Pd1 P2 C43 C44 -39.5(3) . . . . ?
C49 P2 C43 C48 -92.6(3) . . . . ?
C37 P2 C43 C48 17.1(3) . . . . ?
Pd1 P2 C43 C48 143.0(3) . . . . ?
C48 C43 C44 C46 1.0(5) . . . . ?
P2 C43 C44 C46 -176.5(3) . . . . ?
C43 C44 C46 C45 -1.2(6) . . . . ?
C47 C45 C46 C44 0.4(6) . . . . ?
C46 C45 C47 C48 0.5(6) . . . . ?
C45 C47 C48 C43 -0.6(6) . . . . ?
C44 C43 C48 C47 -0.1(5) . . . . ?
P2 C43 C48 C47 177.3(3) . . . . ?
C43 P2 C49 C50 164.9(3) . . . . ?
C37 P2 C49 C50 53.1(3) . . . . ?
Pd1 P2 C49 C50 -71.9(3) . . . . ?
C43 P2 C49 C54 -23.0(3) . . . . ?
C37 P2 C49 C54 -134.9(3) . . . . ?
Pd1 P2 C49 C54 100.1(3) . . . . ?
C54 C49 C50 C53 -1.0(5) . . . . ?
P2 C49 C50 C53 171.4(3) . . . . ?
C53 C51 C52 C54 -0.9(6) . . . . ?
C49 C50 C53 C51 0.0(6) . . . . ?
C52 C51 C53 C50 0.9(6) . . . . ?
C51 C52 C54 C49 0.0(6) . . . . ?
C50 C49 C54 C52 1.0(5) . . . . ?
P2 C49 C54 C52 -171.1(3) . . . . ?
C106 C101 C102 C103 0.7(8) . . . . ?
C101 C102 C103 C104 -0.1(8) . . . . ?
C102 C103 C104 C105 0.6(10) . . . . ?
C103 C104 C105 C106 -1.8(11) . . . . ?
C102 C101 C106 C105 -1.9(8) . . . . ?
C104 C105 C106 C101 2.4(10) . . . . ?
C112 C107 C108 C109 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C107 C108 C109 C109 -108.8(14) . . . 2_477 ?
C107 C108 C109 C110 -151.0(11) . . . 2_477 ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C109 C110 C111 145.2(11) 2_477 . . . ?
C110 C109 C110 C111 145.2(12) 2_477 . . . ?
C108 C109 C110 C109 -145.2(11) . . . 2_477 ?
C110 C109 C110 C109 0.0(5) 2_477 . . 2_477 ?
C109 C110 C111 C112 0.0 . . . . ?
C109 C110 C111 C112 69.8(14) 2_477 . . . ?
C110 C111 C112 C107 0.0 . . . . ?
C108 C107 C112 C111 0.0 . . . . ?
C118 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C116 C117 C118 C113 0.0 . . . . ?
C114 C113 C118 C117 0.0 . . . . ?
