#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/24/4122437.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_4122437
loop_
_publ_author_name
'Bruns, Carson J.'
'Fujita, Daishi'
'Hoshino, Manabu'
'Sato, Sota'
'Stoddart, J. Fraser'
'Fujita, Makoto'
_publ_section_title
;
 Emergent Ion-Gated Binding of Cationic Host-Guest Complexes within
 Cationic M12L24 Molecular Flasks.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12027
_journal_paper_doi               10.1021/ja505296e
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C184.5 H94.5 B9 Br9 F36 N18 O9 Pd4.5'
_chemical_formula_weight         4686.56
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            8
_cell_length_a                   63.1380(3)
_cell_length_b                   63.1380(3)
_cell_length_c                   41.6090(3)
_cell_measurement_temperature    293(2)
_cell_volume                     143648.0(14)
_computing_cell_refinement       'Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Beamline Scheduling Software at SPring-8'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ShelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.241
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'ADSC Quantum 315 CCD detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.750
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.241
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            63010
_diffrn_reflns_point_group_measured_fraction_full 0.241
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        26.744
_diffrn_reflns_theta_max         16.625
_diffrn_reflns_theta_min         1.105
_diffrn_source                   'SPring-8 BL38B1 bending magmet'
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9003
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'the program SCALEPACK was used'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.433
_exptl_crystal_description       block
_exptl_crystal_F_000             18324
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1308
_refine_ls_number_reflns         13944
_refine_ls_number_restraints     1866
_refine_ls_restrained_S_all      1.900
_refine_ls_R_factor_all          0.2598
_refine_ls_R_factor_gt           0.2139
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4951
_refine_ls_wR_factor_ref         0.5207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7558
_reflns_number_total             13944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja505296e_si_003.cif
_cod_data_source_block           01
_cod_depositor_comments
'Adding full bibliography for 4122437--4122438.cif.'
_cod_original_cell_volume        143647.9(17)
_cod_original_formula_sum        'C184.50 H94.50 B9 Br9 F36 N18 O9 Pd4.50'
_cod_database_code               4122437
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.958
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
B1 B 0.4840(5) 0.3889(6) 0.7470(7) 0.79(3) Uani 1 1 d D U . . .
F11 F 0.4921(9) 0.4118(7) 0.7606(10) 0.85(4) Uani 1 1 d D U . . .
F12 F 0.4618(6) 0.3712(8) 0.7604(11) 0.84(4) Uani 1 1 d D U . . .
F13 F 0.4816(11) 0.3892(11) 0.7135(7) 1.05(5) Uani 1 1 d D U . . .
F14 F 0.5025(4) 0.3840(3) 0.7556(6) 0.426(14) Uani 1 1 d D U . . .
B2 B 0.5781(6) 0.3731(6) 0.6013(9) 0.65(3) Uani 1 1 d D U . . .
F21 F 0.5585(5) 0.3693(6) 0.6200(6) 0.508(17) Uani 1 1 d D U . . .
F22 F 0.5780(9) 0.3877(8) 0.5766(9) 0.78(3) Uani 1 1 d D U . . .
F23 F 0.5732(10) 0.3501(7) 0.5926(12) 0.82(4) Uani 1 1 d D U . . .
F24 F 0.5987(7) 0.3846(11) 0.6210(13) 0.92(4) Uani 1 1 d D U . . .
B3 B 0.4533(6) 0.4001(6) 0.6854(8) 0.49(3) Uani 1 1 d D U . . .
F31 F 0.4691(7) 0.4156(7) 0.7085(9) 0.64(2) Uani 1 1 d D U . . .
F32 F 0.4301(6) 0.3844(7) 0.6961(11) 0.70(3) Uani 1 1 d D U . . .
F33 F 0.4518(5) 0.4167(5) 0.6661(6) 0.433(13) Uani 1 1 d D U . . .
F34 F 0.4624(6) 0.3880(5) 0.6685(9) 0.510(17) Uani 1 1 d D U . . .
B4 B 0.4106(7) 0.5118(6) 0.6652(9) 0.57(2) Uani 1 1 d D U . . .
F41 F 0.4191(7) 0.4952(6) 0.6652(7) 0.539(18) Uani 1 1 d D U . . .
F42 F 0.3857(7) 0.4985(9) 0.6573(14) 0.80(3) Uani 1 1 d D U . . .
F43 F 0.4241(10) 0.5302(8) 0.6426(12) 0.84(4) Uani 1 1 d D U . . .
F44 F 0.4135(12) 0.5219(9) 0.6959(10) 0.88(4) Uani 1 1 d D U . . .
Pd1 Pd 0.53275(4) 0.37622(4) 0.68242(4) 0.2106(13) Uani 1 1 d . . . . .
N101 N 0.4990(4) 0.3539(3) 0.6597(5) 0.208(7) Uani 1 1 d . U . . .
C102 C 0.4801(6) 0.3506(4) 0.6777(7) 0.254(13) Uani 1 1 d . U . . .
H102 H 0.4821 0.3571 0.6983 0.305 Uiso 1 1 calc R U . . .
C103 C 0.4565(6) 0.3362(5) 0.6630(6) 0.283(12) Uani 1 1 d . U . . .
H103 H 0.4423 0.3328 0.6740 0.339 Uiso 1 1 calc R U . . .
C104 C 0.4554(5) 0.3273(4) 0.6319(6) 0.274(12) Uani 1 1 d D U . . .
C105 C 0.4770(7) 0.3319(6) 0.6173(7) 0.318(17) Uani 1 1 d . U . . .
H105 H 0.4761 0.3249 0.5973 0.381 Uiso 1 1 calc R U . . .
C106 C 0.4995(6) 0.3459(5) 0.6306(7) 0.289(14) Uani 1 1 d . U . . .
H106 H 0.5140 0.3495 0.6200 0.346 Uiso 1 1 calc R U . . .
C17A C 0.4325(7) 0.3201(13) 0.6129(7) 0.374(18) Uani 0.116(3) 1 d D U P A 1
C18A C 0.4158(7) 0.3152(12) 0.5988(8) 0.373(17) Uani 0.116(3) 1 d D U P A 1
Br3A Br 0.3336(7) 0.3132(12) 0.5858(12) 0.44(2) Uani 0.116(3) 1 d D U P A 1
C31A C 0.3545(7) 0.3070(9) 0.5725(9) 0.394(17) Uani 0.116(3) 1 d G U P A 1
C32A C 0.3754(8) 0.3136(8) 0.5908(9) 0.384(17) Uani 0.116(3) 1 d DG U P A 1
H32A H 0.3775 0.3215 0.6103 0.461 Uiso 0.116(3) 1 calc R U P A 1
C33A C 0.3930(7) 0.3082(7) 0.5798(11) 0.380(15) Uani 0.116(3) 1 d DG U P A 1
C34A C 0.3897(8) 0.2963(8) 0.5505(11) 0.381(15) Uani 0.116(3) 1 d G U P A 1
C35A C 0.3689(9) 0.2897(8) 0.5323(9) 0.382(16) Uani 0.116(3) 1 d DG U P A 1
C36A C 0.3513(8) 0.2951(8) 0.5433(8) 0.388(16) Uani 0.116(3) 1 d DG U P A 1
H36A H 0.3374 0.2907 0.5311 0.466 Uiso 0.116(3) 1 calc R U P A 1
C37A C 0.3668(7) 0.2771(11) 0.5004(11) 0.38(2) Uani 0.116(3) 1 d D U P A 1
C38A C 0.3652(6) 0.2678(11) 0.4768(11) 0.38(3) Uani 0.116(3) 1 d D U P A 1
C17B C 0.4313(5) 0.3101(9) 0.6172(7) 0.368(17) Uani 0.435(3) 1 d D U P A 2
C18B C 0.4137(5) 0.2974(8) 0.6064(7) 0.368(16) Uani 0.435(3) 1 d D U P A 2
Br3B Br 0.3215(4) 0.2353(5) 0.6207(5) 0.74(2) Uani 0.435(3) 1 d D U P A 2
C31B C 0.3466(5) 0.2513(5) 0.5969(6) 0.43(2) Uani 0.435(3) 1 d G U P A 2
C32B C 0.3691(5) 0.2673(5) 0.6108(6) 0.405(18) Uani 0.435(3) 1 d DG U P A 2
H32B H 0.3703 0.2692 0.6330 0.486 Uiso 0.435(3) 1 calc R U P A 2
C33B C 0.3896(5) 0.2804(5) 0.5916(8) 0.383(15) Uani 0.435(3) 1 d DG U P A 2
C34B C 0.3877(6) 0.2775(6) 0.5584(8) 0.376(16) Uani 0.435(3) 1 d G U P A 2
C35B C 0.3652(7) 0.2615(7) 0.5445(6) 0.385(16) Uani 0.435(3) 1 d DG U P A 2
C36B C 0.3447(6) 0.2484(5) 0.5637(6) 0.410(19) Uani 0.435(3) 1 d DG U P A 2
H36B H 0.3297 0.2377 0.5544 0.492 Uiso 0.435(3) 1 calc R U P A 2
C37B C 0.3645(5) 0.2594(10) 0.5082(7) 0.38(2) Uani 0.435(3) 1 d D U P A 2
C38B C 0.3639(5) 0.2578(10) 0.4814(7) 0.38(3) Uani 0.435(3) 1 d D U P A 2
C17C C 0.4314(5) 0.3147(9) 0.6148(6) 0.373(16) Uani 0.449(3) 1 d D U P A 3
C18C C 0.4139(5) 0.3057(8) 0.6021(6) 0.372(15) Uani 0.449(3) 1 d D U P A 3
Br3C Br 0.3170(3) 0.2727(5) 0.6046(4) 0.536(12) Uani 0.449(3) 1 d D U P A 3
C31C C 0.3465(4) 0.2787(4) 0.5837(5) 0.401(16) Uani 0.449(3) 1 d G U P A 3
C32C C 0.3686(4) 0.2899(4) 0.6002(5) 0.385(15) Uani 0.449(3) 1 d DG U P A 3
H32C H 0.3691 0.2945 0.6216 0.462 Uiso 0.449(3) 1 calc R U P A 3
C33C C 0.3899(4) 0.2942(4) 0.5849(6) 0.381(14) Uani 0.449(3) 1 d DG U P A 3
C34C C 0.3892(4) 0.2872(5) 0.5530(7) 0.380(15) Uani 0.449(3) 1 d G U P A 3
C35C C 0.3671(5) 0.2760(5) 0.5365(5) 0.382(15) Uani 0.449(3) 1 d DG U P A 3
C36C C 0.3457(4) 0.2717(4) 0.5518(5) 0.385(16) Uani 0.449(3) 1 d DG U P A 3
H36C H 0.3310 0.2642 0.5408 0.463 Uiso 0.449(3) 1 calc R U P A 3
C37C C 0.3656(4) 0.2684(8) 0.5030(7) 0.41(6) Uani 0.449(3) 1 d D U P A 3
C38C C 0.3646(5) 0.2632(9) 0.4784(7) 0.51(8) Uani 0.449(3) 1 d D U P A 3
O301 O 0.4098(4) 0.2915(4) 0.5365(5) 0.390(13) Uani 1 1 d . . . . .
N111 N 0.5658(4) 0.3977(3) 0.7032(5) 0.212(8) Uani 1 1 d . U . . .
C112 C 0.5670(5) 0.4073(4) 0.7305(6) 0.229(10) Uani 1 1 d . U . . .
H112 H 0.5527 0.4049 0.7402 0.274 Uiso 1 1 calc R U . . .
C113 C 0.5899(4) 0.4216(4) 0.7466(6) 0.243(11) Uani 1 1 d D U . . .
H113 H 0.5901 0.4281 0.7667 0.292 Uiso 1 1 calc R U . . .
C114 C 0.6123(7) 0.4262(5) 0.7323(6) 0.248(11) Uani 1 1 d D U . . .
C115 C 0.6082(5) 0.4149(5) 0.7019(6) 0.271(12) Uani 1 1 d D U . . .
H115 H 0.6216 0.4167 0.6905 0.325 Uiso 1 1 calc R U . . .
C116 C 0.5856(5) 0.4016(5) 0.6881(7) 0.256(12) Uani 1 1 d . U . . .
H116 H 0.5843 0.3953 0.6676 0.308 Uiso 1 1 calc R U . . .
C117 C 0.6368(6) 0.4405(6) 0.7485(7) 0.275(16) Uani 1 1 d D U . . .
C118 C 0.6551(6) 0.4498(7) 0.7605(7) 0.301(17) Uani 1 1 d D U . . .
N121 N 0.5317(3) 0.3467(4) 0.7026(5) 0.216(8) Uani 1 1 d . U . . .
C122 C 0.5205(4) 0.3389(5) 0.7296(6) 0.228(10) Uani 1 1 d . U . . .
H122 H 0.5140 0.3478 0.7388 0.274 Uiso 1 1 calc R U . . .
C123 C 0.5170(4) 0.3171(4) 0.7477(6) 0.252(11) Uani 1 1 d D U . . .
H123 H 0.5091 0.3120 0.7674 0.303 Uiso 1 1 calc R U . . .
C124 C 0.5266(5) 0.3062(6) 0.7321(6) 0.250(11) Uani 1 1 d D U . . .
C125 C 0.5390(5) 0.3136(5) 0.7019(6) 0.275(12) Uani 1 1 d D U . . .
H125 H 0.5456 0.3050 0.6921 0.330 Uiso 1 1 calc R U . . .
C126 C 0.5405(5) 0.3346(6) 0.6880(7) 0.273(13) Uani 1 1 d . U . . .
H126 H 0.5480 0.3399 0.6681 0.328 Uiso 1 1 calc R U . . .
C127 C 0.5269(8) 0.2844(7) 0.7463(8) 0.35(2) Uani 1 1 d D U . . .
C128 C 0.5263(7) 0.2679(7) 0.7569(7) 0.294(16) Uani 1 1 d D U . . .
Br4 Br 0.49588(11) 0.20423(10) 0.85369(11) 0.420(3) Uani 1 1 d . . . . .
C41 C 0.5141(2) 0.2167(4) 0.8153(3) 0.301(14) Uani 1 1 d G U . . .
C42 C 0.5139(3) 0.2366(4) 0.8014(5) 0.280(13) Uani 1 1 d G U . . .
H42 H 0.5051 0.2432 0.8110 0.336 Uiso 1 1 calc R U . . .
C43 C 0.5266(4) 0.2466(3) 0.7730(6) 0.272(13) Uani 1 1 d G U . . .
C44 C 0.5397(3) 0.2368(4) 0.7586(3) 0.258(11) Uani 1 1 d G U . . .
C45 C 0.5399(4) 0.2170(4) 0.7726(6) 0.294(15) Uani 1 1 d G U . . .
C46 C 0.5272(4) 0.2069(3) 0.8009(5) 0.291(13) Uani 1 1 d G U . . .
H46 H 0.5274 0.1936 0.8102 0.350 Uiso 1 1 calc R U . . .
O401 O 0.5535(4) 0.2467(4) 0.7295(4) 0.368(13) Uani 1 1 d . . . . .
N131 N 0.5344(3) 0.4064(3) 0.6610(5) 0.207(7) Uani 1 1 d . U . . .
C132 C 0.5251(4) 0.4169(5) 0.6788(7) 0.252(12) Uani 1 1 d . U . . .
H132 H 0.5202 0.4122 0.6999 0.303 Uiso 1 1 calc R U . . .
C133 C 0.5227(4) 0.4370(5) 0.6629(6) 0.249(11) Uani 1 1 d D U . . .
H133 H 0.5164 0.4452 0.6745 0.299 Uiso 1 1 calc R U . . .
C134 C 0.5294(4) 0.4431(5) 0.6330(7) 0.219(10) Uani 1 1 d D U . . .
C135 C 0.5398(5) 0.4318(5) 0.6158(7) 0.277(14) Uani 1 1 d D U . . .
H135 H 0.5451 0.4364 0.5947 0.333 Uiso 1 1 calc R U . . .
C136 C 0.5421(5) 0.4133(5) 0.6313(7) 0.284(14) Uani 1 1 d . U . . .
H136 H 0.5492 0.4057 0.6203 0.341 Uiso 1 1 calc R U . . .
C137 C 0.5276(5) 0.4629(6) 0.6171(8) 0.250(14) Uani 1 1 d D U . . .
C138 C 0.5261(6) 0.4771(6) 0.6032(8) 0.249(13) Uani 1 1 d D U . . .
Br5 Br 0.49885(11) 0.54381(8) 0.60701(11) 0.402(3) Uani 1 1 d . . . . .
C501 C 0.5118(2) 0.5266(3) 0.5860(6) 0.299(13) Uani 1 1 d G U . . .
C502 C 0.5136(3) 0.5085(4) 0.6025(3) 0.268(12) Uani 1 1 d G U . . .
H502 H 0.5086 0.5052 0.6239 0.321 Uiso 1 1 calc R U . . .
C503 C 0.5229(3) 0.4953(3) 0.5872(7) 0.257(12) Uani 1 1 d G U . . .
C504 C 0.5304(3) 0.5003(4) 0.5553(7) 0.238(11) Uani 1 1 d G U . . .
C505 C 0.5285(3) 0.5184(5) 0.5388(4) 0.261(12) Uani 1 1 d G U . . .
C506 C 0.5192(3) 0.5316(3) 0.5541(6) 0.287(13) Uani 1 1 d G U . . .
H56 H 0.5180 0.5437 0.5430 0.345 Uiso 1 1 calc R U . . .
O51 O 0.5403(5) 0.4895(4) 0.5398(5) 0.321(12) Uani 1 1 d D U . . .
C52 C 0.5240(7) 0.4683(7) 0.5243(9) 0.37(2) Uani 1 1 d D U . . .
H52A H 0.5316 0.4666 0.5049 0.442 Uiso 1 1 calc R U . B 1
H52B H 0.5098 0.4694 0.5179 0.442 Uiso 1 1 calc R U . B 1
C53A C 0.5158(18) 0.4459(8) 0.5451(18) 0.50(4) Uani 0.55(6) 1 d D U P C 1
C53B C 0.5332(15) 0.4507(12) 0.519(3) 0.46(4) Uani 0.45(6) 1 d D U P C 2
Pd2 Pd 0.43405(5) 0.45459(5) 0.66783(5) 0.2471(14) Uani 1 1 d . . . . .
N201 N 0.4248(4) 0.4495(5) 0.7144(6) 0.264(10) Uani 1 1 d . U . . .
C202 C 0.4160(5) 0.4612(6) 0.7290(10) 0.35(2) Uani 1 1 d D U . . .
H202 H 0.4138 0.4727 0.7177 0.425 Uiso 1 1 calc R U . . .
C203 C 0.4096(6) 0.4571(6) 0.7608(10) 0.39(2) Uani 1 1 d . U . . .
H203 H 0.4033 0.4662 0.7703 0.471 Uiso 1 1 calc R U . . .
C204 C 0.4117(5) 0.4415(6) 0.7784(6) 0.325(17) Uani 1 1 d . U . . .
C205 C 0.4218(6) 0.4294(6) 0.7647(8) 0.340(17) Uani 1 1 d . U . . .
H205 H 0.4248 0.4186 0.7764 0.408 Uiso 1 1 calc R U . . .
C206 C 0.4283(6) 0.4342(6) 0.7282(10) 0.314(17) Uani 1 1 d D U . . .
H206 H 0.4346 0.4258 0.7172 0.377 Uiso 1 1 calc R U . . .
N211 N 0.4650(5) 0.4801(5) 0.6799(4) 0.244(9) Uani 1 1 d . U . . .
C212 C 0.4814(7) 0.4737(7) 0.6851(5) 0.264(12) Uani 1 1 d D U . . .
H212 H 0.4771 0.4573 0.6833 0.317 Uiso 1 1 calc R U . . .
C213 C 0.5076(6) 0.4928(5) 0.6943(5) 0.275(12) Uani 1 1 d . U . . .
H213 H 0.5196 0.4886 0.6976 0.330 Uiso 1 1 calc R U . . .
C214 C 0.5127(5) 0.5172(5) 0.6977(6) 0.273(11) Uani 1 1 d D U . . .
C215 C 0.4943(7) 0.5231(6) 0.6907(7) 0.288(13) Uani 1 1 d . U . . .
H215 H 0.4972 0.5391 0.6917 0.346 Uiso 1 1 calc R U . . .
C216 C 0.4711(7) 0.5030(6) 0.6819(6) 0.274(12) Uani 1 1 d D U . . .
H216 H 0.4589 0.5067 0.6770 0.329 Uiso 1 1 calc R U . . .
C27A C 0.5373(6) 0.5379(6) 0.7063(12) 0.361(18) Uani 0.50(3) 1 d D U P D 1
C28A C 0.5557(6) 0.5532(7) 0.7119(11) 0.379(16) Uani 0.50(3) 1 d D U P D 1
Br6A Br 0.6445(6) 0.5827(5) 0.7572(12) 0.67(2) Uani 0.50(3) 1 d D U P D 1
C61A C 0.6213(5) 0.5888(4) 0.7391(9) 0.416(14) Uani 0.50(3) 1 d G U P D 1
C62A C 0.5981(5) 0.5695(4) 0.7323(8) 0.397(14) Uani 0.50(3) 1 d DG U P D 1
H62A H 0.5943 0.5535 0.7366 0.476 Uiso 0.50(3) 1 calc R U P D 1
C63A C 0.5806(5) 0.5741(6) 0.7190(7) 0.382(13) Uani 0.50(3) 1 d DG U P D 1
C64A C 0.5863(6) 0.5980(7) 0.7126(8) 0.384(14) Uani 0.50(3) 1 d DG U P D 1
C65A C 0.6095(7) 0.6173(6) 0.7194(8) 0.394(13) Uani 0.50(3) 1 d DG U P D 1
C66A C 0.6271(6) 0.6127(4) 0.7327(9) 0.406(14) Uani 0.50(3) 1 d DG U P D 1
H66A H 0.6426 0.6256 0.7373 0.487 Uiso 0.50(3) 1 calc R U P D 1
C67A C 0.6162(11) 0.6431(6) 0.7125(12) 0.413(17) Uani 0.50(3) 1 d D U P D 1
C68A C 0.6200(10) 0.6617(6) 0.7066(13) 0.42(2) Uani 0.50(3) 1 d D U P D 1
C27B C 0.5382(6) 0.5378(7) 0.7024(11) 0.361(17) Uani 0.50(3) 1 d D U P D 2
C28B C 0.5576(6) 0.5526(7) 0.7042(11) 0.380(16) Uani 0.50(3) 1 d D U P D 2
Br6B Br 0.6543(5) 0.5837(6) 0.7160(13) 0.654(19) Uani 0.50(3) 1 d D U P D 2
C61B C 0.6269(5) 0.5890(4) 0.7108(9) 0.421(14) Uani 0.50(3) 1 d G U P D 2
C62B C 0.6033(5) 0.5692(4) 0.7091(8) 0.403(14) Uani 0.50(3) 1 d DG U P D 2
H62B H 0.6006 0.5534 0.7101 0.484 Uiso 0.50(3) 1 calc R U P D 2
C63B C 0.5836(5) 0.5731(7) 0.7057(6) 0.388(13) Uani 0.50(3) 1 d DG U P D 2
C64B C 0.5875(6) 0.5968(8) 0.7041(8) 0.388(13) Uani 0.50(3) 1 d DG U P D 2
C65B C 0.6111(7) 0.6166(6) 0.7058(8) 0.399(13) Uani 0.50(3) 1 d DG U P D 2
C66B C 0.6309(6) 0.6127(4) 0.7091(8) 0.407(14) Uani 0.50(3) 1 d DG U P D 2
H66B H 0.6467 0.6260 0.7103 0.489 Uiso 0.50(3) 1 calc R U P D 2
C67B C 0.6168(11) 0.6425(6) 0.7036(12) 0.42(2) Uani 0.50(3) 1 d D U P D 2
C68B C 0.6206(9) 0.6614(6) 0.7019(12) 0.42(2) Uani 0.50(3) 1 d D U P D 2
O601 O 0.5703(4) 0.6016(3) 0.6985(5) 0.360(11) Uani 1 1 d D . . . .
N221 N 0.3988(5) 0.4280(6) 0.6547(4) 0.256(8) Uani 1 1 d . U . . .
C222 C 0.3939(7) 0.4037(8) 0.6482(6) 0.34(2) Uani 1 1 d . U . . .
H222 H 0.4060 0.3995 0.6504 0.406 Uiso 1 1 calc R U . . .
C223 C 0.3714(7) 0.3873(7) 0.6390(7) 0.323(16) Uani 1 1 d . U . . .
H223 H 0.3676 0.3713 0.6351 0.387 Uiso 1 1 calc R U . . .
C224 C 0.3541(5) 0.3937(6) 0.6354(6) 0.298(13) Uani 1 1 d D U . . .
C225 C 0.3581(7) 0.4161(9) 0.6416(10) 0.38(2) Uani 1 1 d . U . . .
H225 H 0.3454 0.4195 0.6392 0.451 Uiso 1 1 calc R U . . .
C226 C 0.3803(7) 0.4340(6) 0.6514(8) 0.352(19) Uani 1 1 d D U . . .
H226 H 0.3832 0.4496 0.6557 0.423 Uiso 1 1 calc R U . . .
N231 N 0.4439(3) 0.4598(4) 0.6186(5) 0.236(8) Uani 1 1 d . U . . .
C232 C 0.4401(4) 0.4779(5) 0.6055(7) 0.303(15) Uani 1 1 d . U . . .
H232 H 0.4342 0.4863 0.6173 0.364 Uiso 1 1 calc R U . . .
C233 C 0.4461(4) 0.4823(5) 0.5727(6) 0.282(13) Uani 1 1 d D U . . .
H233 H 0.4439 0.4938 0.5614 0.338 Uiso 1 1 calc R U . . .
C234 C 0.4552(4) 0.4693(5) 0.5577(8) 0.249(11) Uani 1 1 d D U . . .
C235 C 0.4578(4) 0.4508(5) 0.5737(6) 0.251(11) Uani 1 1 d D U . . .
H235 H 0.4633 0.4420 0.5616 0.302 Uiso 1 1 calc R U . . .
C236 C 0.4529(5) 0.4450(6) 0.6055(7) 0.261(12) Uani 1 1 d . U . . .
H236 H 0.4551 0.4334 0.6166 0.313 Uiso 1 1 calc R U . . .
C237 C 0.4611(7) 0.4728(6) 0.5223(9) 0.32(2) Uani 1 1 d D U . . .
C238 C 0.4658(6) 0.4762(6) 0.4964(9) 0.279(15) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.5012 2.7002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0076 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.8654 1.1285 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0017 0.0008 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0202 0.0120 '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
F11 B1 F14 102(3) . .
F11 B1 F12 112(2) . .
F14 B1 F12 110(2) . .
F11 B1 F13 112(2) . .
F14 B1 F13 111(2) . .
F12 B1 F13 110(3) . .
F23 B2 F21 105(3) . .
F23 B2 F22 116(3) . .
F21 B2 F22 103(3) . .
F23 B2 F24 111(3) . .
F21 B2 F24 106(3) . .
F22 B2 F24 114(3) . .
F33 B3 F34 110(3) . .
F33 B3 F32 107(3) . .
F34 B3 F32 111(3) . .
F33 B3 F31 100(2) . .
F34 B3 F31 113(3) . .
F32 B3 F31 115(3) . .
F41 B4 F44 109(3) . .
F41 B4 F43 109(3) . .
F44 B4 F43 111(3) . .
F41 B4 F42 107(3) . .
F44 B4 F42 110(3) . .
F43 B4 F42 112(3) . .
N121 Pd1 N111 89.3(6) . .
N121 Pd1 N131 178.7(10) . .
N111 Pd1 N131 90.4(6) . .
N121 Pd1 N101 90.8(6) . .
N111 Pd1 N101 178.3(10) . .
N131 Pd1 N101 89.5(6) . .
C106 N101 C102 130(3) . .
C106 N101 Pd1 117(2) . .
C102 N101 Pd1 112(2) . .
N101 C102 C103 115(3) . .
N101 C102 H102 122.5 . .
C103 C102 H102 122.5 . .
C104 C103 C102 119(3) . .
C104 C103 H103 120.7 . .
C102 C103 H103 120.7 . .
C105 C104 C103 118(3) . .
C105 C104 C17B 121(2) . .
C103 C104 C17B 120(2) . .
C105 C104 C17C 122(2) . .
C103 C104 C17C 119(2) . .
C105 C104 C17A 122(2) . .
C103 C104 C17A 117(2) . .
C106 C105 C104 124(3) . .
C106 C105 H105 118.0 . .
C104 C105 H105 118.0 . .
N101 C106 C105 114(3) . .
N101 C106 H106 123.1 . .
C105 C106 H106 123.1 . .
C18A C17A C104 179(6) . .
C17A C18A C33A 180(6) . .
C32A C31A C36A 120.0 . .
C32A C31A Br3A 119.8(8) . .
C36A C31A Br3A 120.2(8) . .
C31A C32A C33A 120.0 . .
C31A C32A H32A 120.0 . .
C33A C32A H32A 120.0 . .
C34A C33A C32A 120.0 . .
C34A C33A C18A 119(2) . .
C32A C33A C18A 121(2) . .
C35A C34A C33A 120.0 . .
C35A C34A O301 118(3) . .
C33A C34A O301 121(3) . .
C34A C35A C36A 120.0 . .
C34A C35A C37A 117(2) . .
C36A C35A C37A 123(2) . .
C35A C36A C31A 120.0 . .
C35A C36A H36A 120.0 . .
C31A C36A H36A 120.0 . .
C38A C37A C35A 180(6) . .
C37A C38A C204 179(6) . 9_554
C18B C17B C104 179(4) . .
C17B C18B C33B 179(6) . .
C32B C31B C36B 120.0 . .
C32B C31B Br3B 119.7(8) . .
C36B C31B Br3B 120.3(8) . .
C33B C32B C31B 120.0 . .
C33B C32B H32B 120.0 . .
C31B C32B H32B 120.0 . .
C34B C33B C32B 120.0 . .
C34B C33B C18B 119.8(15) . .
C32B C33B C18B 120.2(15) . .
C33B C34B C35B 120.0 . .
C33B C34B O301 122(2) . .
C35B C34B O301 118(2) . .
C36B C35B C34B 120.0 . .
C36B C35B C37B 122.9(16) . .
C34B C35B C37B 117.1(16) . .
C35B C36B C31B 120.0 . .
C35B C36B H36B 120.0 . .
C31B C36B H36B 120.0 . .
C38B C37B C35B 180(7) . .
C37B C38B C204 178(5) . 9_554
C18C C17C C104 179(5) . .
C17C C18C C33C 178(4) . .
C32C C31C C36C 120.0 . .
C32C C31C Br3C 120.4(7) . .
C36C C31C Br3C 119.6(7) . .
C33C C32C C31C 120.0 . .
C33C C32C H32C 120.0 . .
C31C C32C H32C 120.0 . .
C32C C33C C34C 120.0 . .
C32C C33C C18C 121.3(12) . .
C34C C33C C18C 118.7(12) . .
O301 C34C C33C 122.3(18) . .
O301 C34C C35C 117.7(18) . .
C33C C34C C35C 120.0 . .
C34C C35C C36C 120.0 . .
C34C C35C C37C 121.3(12) . .
C36C C35C C37C 118.7(12) . .
C35C C36C C31C 120.0 . .
C35C C36C H36C 120.0 . .
C31C C36C H36C 120.0 . .
C38C C37C C35C 179(5) . .
C37C C38C C204 177(5) . 9_554
C112 N111 C116 121(3) . .
C112 N111 Pd1 120(2) . .
C116 N111 Pd1 119(2) . .
N111 C112 C113 121(3) . .
N111 C112 H112 119.3 . .
C113 C112 H112 119.3 . .
C114 C113 C112 121(3) . .
C114 C113 H113 119.4 . .
C112 C113 H113 119.4 . .
C115 C114 C113 111(3) . .
C115 C114 C117 125(3) . .
C113 C114 C117 124(2) . .
C116 C115 C114 124(3) . .
C116 C115 H115 118.0 . .
C114 C115 H115 118.0 . .
N111 C116 C115 121(3) . .
N111 C116 H116 119.3 . .
C115 C116 H116 119.3 . .
C118 C117 C114 176(4) . .
C117 C118 C45 175(5) . 3_665
C122 N121 C126 120(3) . .
C122 N121 Pd1 119(2) . .
C126 N121 Pd1 122(2) . .
N121 C122 C123 127(3) . .
N121 C122 H122 116.6 . .
C123 C122 H122 116.6 . .
C124 C123 C122 110(3) . .
C124 C123 H123 124.9 . .
C122 C123 H123 124.9 . .
C123 C124 C125 126(3) . .
C123 C124 C127 121(3) . .
C125 C124 C127 113(2) . .
C126 C125 C124 116(3) . .
C126 C125 H125 122.0 . .
C124 C125 H125 122.0 . .
N121 C126 C125 121(3) . .
N121 C126 H126 119.5 . .
C125 C126 H126 119.5 . .
C128 C127 C124 178(4) . .
C127 C128 C43 176(5) . .
C42 C41 C46 120.0 . .
C42 C41 Br4 116.6(17) . .
C46 C41 Br4 123.4(17) . .
C41 C42 C43 120.0 . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C44 C43 C42 120.0 . .
C44 C43 C128 119(2) . .
C42 C43 C128 121(2) . .
C43 C44 C45 120.0 . .
C43 C44 O401 123(2) . .
C45 C44 O401 117(2) . .
C118 C45 C46 114(3) 2_655 .
C118 C45 C44 126(3) 2_655 .
C46 C45 C44 120.0 . .
C45 C46 C41 120.0 . .
C45 C46 H46 120.0 . .
C41 C46 H46 120.0 . .
C132 N131 C136 123(3) . .
C132 N131 Pd1 113(2) . .
C136 N131 Pd1 124(2) . .
N131 C132 C133 116(3) . .
N131 C132 H132 122.0 . .
C133 C132 H132 122.0 . .
C134 C133 C132 121(3) . .
C134 C133 H133 119.5 . .
C132 C133 H133 119.5 . .
C133 C134 C135 120(4) . .
C133 C134 C137 122(3) . .
C135 C134 C137 117(2) . .
C134 C135 C136 117(3) . .
C134 C135 H135 121.3 . .
C136 C135 H135 121.3 . .
N131 C136 C135 122(3) . .
N131 C136 H136 118.8 . .
C135 C136 H136 118.8 . .
C138 C137 C134 175(4) . .
C137 C138 C503 176(4) . .
C502 C501 C506 120.0 . .
C502 C501 Br5 119.1(18) . .
C506 C501 Br5 120.9(18) . .
C503 C502 C501 120.0 . .
C503 C502 H502 120.0 . .
C501 C502 H502 120.0 . .
C502 C503 C504 120.0 . .
C502 C503 C138 123(2) . .
C504 C503 C138 117(2) . .
O51 C504 C505 116(3) . .
O51 C504 C503 123(3) . .
C505 C504 C503 120.0 . .
C504 C505 C506 120.0 . .
C504 C505 C238 124(2) . 10_666
C506 C505 C238 116(2) . 10_666
C505 C506 C501 120.0 . .
C505 C506 H56 120.0 . .
C501 C506 H56 120.0 . .
C504 O51 C52 115(3) . .
O51 C52 C53B 114(3) . .
O51 C52 C53A 112(3) . .
O51 C52 H52A 109.1 . .
C53A C52 H52A 109.1 . .
O51 C52 H52B 109.1 . .
C53A C52 H52B 109.1 . .
H52A C52 H52B 107.9 . .
N211 Pd2 N201 88.5(8) . .
N211 Pd2 N221 175.9(12) . .
N201 Pd2 N221 90.9(7) . .
N211 Pd2 N231 91.6(7) . .
N201 Pd2 N231 179.7(13) . .
N221 Pd2 N231 89.0(6) . .
C206 N201 C202 122(4) . .
C206 N201 Pd2 115(3) . .
C202 N201 Pd2 123(3) . .
N201 C202 C203 121(4) . .
N201 C202 H202 119.3 . .
C203 C202 H202 119.3 . .
C204 C203 C202 124(4) . .
C204 C203 H203 118.1 . .
C202 C203 H203 118.1 . .
C203 C204 C205 117(3) . .
C203 C204 C38C 127(3) . 5
C205 C204 C38C 116(2) . 5
C203 C204 C38B 125(3) . 5
C205 C204 C38B 117(2) . 5
C203 C204 C38A 127(3) . 5
C205 C204 C38A 115(3) . 5
C204 C205 C206 117(3) . .
C204 C205 H205 121.4 . .
C206 C205 H205 121.4 . .
N201 C206 C205 118(4) . .
N201 C206 H206 121.0 . .
C205 C206 H206 121.0 . .
C216 N211 C212 120(4) . .
C216 N211 Pd2 125(3) . .
C212 N211 Pd2 115(3) . .
N211 C212 C213 120(4) . .
N211 C212 H212 119.8 . .
C213 C212 H212 119.8 . .
C214 C213 C212 117(3) . .
C214 C213 H213 121.5 . .
C212 C213 H213 121.5 . .
C213 C214 C215 120(3) . .
C213 C214 C27A 123(3) . .
C215 C214 C27A 117(3) . .
C213 C214 C27B 121(3) . .
C215 C214 C27B 118(3) . .
C214 C215 C216 116(3) . .
C214 C215 H215 122.2 . .
C216 C215 H215 122.2 . .
N211 C216 C215 127(4) . .
N211 C216 H216 116.4 . .
C215 C216 H216 116.4 . .
C28A C27A C214 178(5) . .
C27A C28A C63A 179(5) . .
C62A C61A C66A 120.0 . .
C62A C61A Br6A 119.9(8) . .
C66A C61A Br6A 120.1(8) . .
C63A C62A C61A 120.0 . .
C63A C62A H62A 120.0 . .
C61A C62A H62A 120.0 . .
C62A C63A C64A 120.0 . .
C62A C63A C28A 119(2) . .
C64A C63A C28A 121(2) . .
O601 C64A C65A 121(3) . .
O601 C64A C63A 119(3) . .
C65A C64A C63A 120.0 . .
C66A C65A C64A 120.0 . .
C66A C65A C67A 119(3) . .
C64A C65A C67A 121(3) . .
C65A C66A C61A 120.0 . .
C65A C66A H66A 120.0 . .
C61A C66A H66A 120.0 . .
C68A C67A C65A 176(7) . .
C67A C68A C224 176(6) . 15_556
C28B C27B C214 176(5) . .
C27B C28B C63B 178(4) . .
C62B C61B C66B 120.0 . .
C62B C61B Br6B 120.1(7) . .
C66B C61B Br6B 119.9(7) . .
C63B C62B C61B 120.0 . .
C63B C62B H62B 120.0 . .
C61B C62B H62B 120.0 . .
C64B C63B C62B 120.0 . .
C64B C63B C28B 117(2) . .
C62B C63B C28B 123(2) . .
O601 C64B C63B 123(3) . .
O601 C64B C65B 117(3) . .
C63B C64B C65B 120.0 . .
C64B C65B C66B 120.0 . .
C64B C65B C67B 123(3) . .
C66B C65B C67B 117(3) . .
C61B C66B C65B 120.0 . .
C61B C66B H66B 120.0 . .
C65B C66B H66B 120.0 . .
C68B C67B C65B 179(6) . .
C67B C68B C224 176(6) . 15_556
C226 N221 C222 120(3) . .
C226 N221 Pd2 121(3) . .
C222 N221 Pd2 119(3) . .
C223 C222 N221 118(4) . .
C223 C222 H222 121.1 . .
N221 C222 H222 121.1 . .
C222 C223 C224 121(4) . .
C222 C223 H223 119.7 . .
C224 C223 H223 119.7 . .
C225 C224 C223 123(3) . .
C225 C224 C68B 117(5) . 14_456
C223 C224 C68B 119(4) . 14_456
C225 C224 C68A 116(5) . 14_456
C223 C224 C68A 121(4) . 14_456
C224 C225 C226 121(4) . .
C224 C225 H225 119.6 . .
C226 C225 H225 119.6 . .
C225 C226 N221 118(3) . .
C225 C226 H226 121.2 . .
N221 C226 H226 121.2 . .
C232 N231 C236 133(3) . .
C232 N231 Pd2 110(2) . .
C236 N231 Pd2 116.9(19) . .
N231 C232 C233 114(3) . .
N231 C232 H232 123.1 . .
C233 C232 H232 123.1 . .
C234 C233 C232 118(4) . .
C234 C233 H233 120.8 . .
C232 C233 H233 120.8 . .
C233 C234 C235 122(3) . .
C233 C234 C237 120(2) . .
C235 C234 C237 117(3) . .
C236 C235 C234 125(3) . .
C236 C235 H235 117.6 . .
C234 C235 H235 117.6 . .
C235 C236 N231 108(3) . .
C235 C236 H236 126.0 . .
N231 C236 H236 126.0 . .
C238 C237 C234 178(3) . .
C237 C238 C505 177(4) . 10_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 F11 1.392(15) .
B1 F14 1.392(15) .
B1 F12 1.397(15) .
B1 F13 1.405(15) .
B2 F23 1.377(19) .
B2 F21 1.38(2) .
B2 F22 1.385(19) .
B2 F24 1.40(2) .
B3 F33 1.36(2) .
B3 F34 1.363(19) .
B3 F32 1.370(19) .
B3 F31 1.379(19) .
B4 F41 1.393(19) .
B4 F44 1.399(19) .
B4 F43 1.40(2) .
B4 F42 1.402(19) .
Pd1 N121 2.01(2) .
Pd1 N111 2.03(2) .
Pd1 N131 2.06(2) .
Pd1 N101 2.10(2) .
N101 C106 1.32(3) .
N101 C102 1.33(3) .
C102 C103 1.44(3) .
C102 H102 0.9300 .
C103 C104 1.40(3) .
C103 H103 0.9300 .
C104 C105 1.39(3) .
C104 C17B 1.49(2) .
C104 C17C 1.489(18) .
C104 C17A 1.50(2) .
C105 C106 1.36(3) .
C105 H105 0.9300 .
C106 H106 0.9300 .
C17A C18A 1.11(2) .
C18A C33A 1.50(2) .
Br3A C31A 1.65(6) .
C31A C32A 1.3900 .
C31A C36A 1.3900 .
C32A C33A 1.3900 .
C32A H32A 0.9300 .
C33A C34A 1.3900 .
C34A C35A 1.3900 .
C34A O301 1.55(5) .
C35A C36A 1.3900 .
C35A C37A 1.52(2) .
C36A H36A 0.9300 .
C37A C38A 1.12(2) .
C38A C204 1.52(2) 9_554
C17B C18B 1.09(2) .
C18B C33B 1.487(19) .
Br3B C31B 1.71(3) .
C31B C32B 1.3900 .
C31B C36B 1.3900 .
C32B C33B 1.3900 .
C32B H32B 0.9300 .
C33B C34B 1.3900 .
C34B C35B 1.3900 .
C34B O301 1.52(4) .
C35B C36B 1.3900 .
C35B C37B 1.51(2) .
C36B H36B 0.9300 .
C37B C38B 1.12(2) .
C38B C204 1.52(2) 9_554
C17C C18C 1.096(18) .
C18C C33C 1.493(18) .
Br3C C31C 1.92(3) .
C31C C32C 1.3900 .
C31C C36C 1.3900 .
C32C C33C 1.3900 .
C32C H32C 0.9300 .
C33C C34C 1.3900 .
C34C O301 1.37(3) .
C34C C35C 1.3900 .
C35C C36C 1.3900 .
C35C C37C 1.460(18) .
C36C H36C 0.9300 .
C37C C38C 1.065(18) .
C38C C204 1.469(19) 9_554
N111 C112 1.27(2) .
N111 C116 1.30(3) .
C112 C113 1.43(3) .
C112 H112 0.9300 .
C113 C114 1.42(3) .
C113 H113 0.9300 .
C114 C115 1.41(3) .
C114 C117 1.505(19) .
C115 C116 1.37(3) .
C115 H115 0.9300 .
C116 H116 0.9300 .
C117 C118 1.119(18) .
C118 C45 1.30(18) 3_665
N121 C122 1.29(2) .
N121 C126 1.30(3) .
C122 C123 1.49(3) .
C122 H122 0.9300 .
C123 C124 1.30(3) .
C123 H123 0.9300 .
C124 C125 1.43(3) .
C124 C127 1.509(19) .
C125 C126 1.40(3) .
C125 H125 0.9300 .
C126 H126 0.9300 .
C127 C128 1.114(19) .
C128 C43 1.51(4) .
Br4 C41 1.894(15) .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C42 H42 0.9300 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C44 O401 1.44(2) .
C45 C118 1.30(3) 2_655
C45 C46 1.3900 .
C46 H46 0.9300 .
N131 C132 1.31(2) .
N131 C136 1.32(3) .
C132 C133 1.50(3) .
C132 H132 0.9300 .
C133 C134 1.31(3) .
C133 H133 0.9300 .
C134 C135 1.39(3) .
C134 C137 1.469(18) .
C135 C136 1.40(3) .
C135 H135 0.9300 .
C136 H136 0.9300 .
C137 C138 1.109(17) .
C138 C503 1.43(3) .
Br5 C501 1.869(16) .
C501 C502 1.3900 .
C501 C506 1.3900 .
C502 C503 1.3900 .
C502 H502 0.9300 .
C503 C504 1.3900 .
C504 O51 1.30(2) .
C504 C505 1.3900 .
C505 C506 1.3900 .
C505 C238 1.51(4) 10_666
C506 H56 0.9300 .
O51 C52 1.376(19) .
C52 C53B 1.51(2) .
C52 C53A 1.51(2) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
Pd2 N211 1.88(3) .
Pd2 N201 2.00(3) .
Pd2 N221 2.08(3) .
Pd2 N231 2.12(2) .
N201 C206 1.24(3) .
N201 C202 1.28(3) .
C202 C203 1.37(4) .
C202 H202 0.9300 .
C203 C204 1.29(4) .
C203 H203 0.9300 .
C204 C205 1.34(3) .
C204 C38C 1.469(19) 5
C204 C38B 1.52(2) 5
C204 C38A 1.52(2) 5
C205 C206 1.56(4) .
C205 H205 0.9300 .
C206 H206 0.9300 .
N211 C216 1.30(3) .
N211 C212 1.30(3) .
C212 C213 1.53(4) .
C212 H212 0.9300 .
C213 C214 1.41(3) .
C213 H213 0.9300 .
C214 C215 1.41(3) .
C214 C27A 1.49(2) .
C214 C27B 1.49(2) .
C215 C216 1.43(4) .
C215 H215 0.9300 .
C216 H216 0.9300 .
C27A C28A 1.10(2) .
C28A C63A 1.49(2) .
Br6A C61A 1.85(3) .
C61A C62A 1.3900 .
C61A C66A 1.3900 .
C62A C63A 1.3900 .
C62A H62A 0.9300 .
C63A C64A 1.3900 .
C64A O601 1.29(3) .
C64A C65A 1.3900 .
C65A C66A 1.3900 .
C65A C67A 1.494(19) .
C66A H66A 0.9300 .
C67A C68A 1.10(2) .
C68A C224 1.498(19) 15_556
C27B C28B 1.11(2) .
C28B C63B 1.50(2) .
Br6B C61B 1.93(4) .
C61B C62B 1.3900 .
C61B C66B 1.3900 .
C62B C63B 1.3900 .
C62B H62B 0.9300 .
C63B C64B 1.3900 .
C64B O601 1.29(3) .
C64B C65B 1.3900 .
C65B C66B 1.3900 .
C65B C67B 1.491(19) .
C66B H66B 0.9300 .
C67B C68B 1.10(2) .
C68B C224 1.491(19) 15_556
N221 C226 1.40(3) .
N221 C222 1.43(3) .
C222 C223 1.32(4) .
C222 H222 0.9300 .
C223 C224 1.35(4) .
C223 H223 0.9300 .
C224 C225 1.33(4) .
C224 C68B 1.491(19) 14_456
C224 C68A 1.498(19) 14_456
C225 C226 1.35(4) .
C225 H225 0.9300 .
C226 H226 0.9300 .
N231 C232 1.39(3) .
N231 C236 1.42(3) .
C232 C233 1.41(3) .
C232 H232 0.9300 .
C233 C234 1.37(3) .
C233 H233 0.9300 .
C234 C235 1.42(3) .
C234 C237 1.506(19) .
C235 C236 1.37(3) .
C235 H235 0.9300 .
C236 H236 0.9300 .
C237 C238 1.109(19) .
C238 C505 1.51(5) 10_666
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_4
C106 N101 C102 C103 -1(2) . .
Pd1 N101 C102 C103 177.9(11) . .
N101 C102 C103 C104 -0.7(19) . .
C102 C103 C104 C105 3(3) . .
C102 C103 C104 C17B 173(3) . .
C102 C103 C104 C17C -173(3) . .
C102 C103 C104 C17A -159(3) . .
C103 C104 C105 C106 -5(5) . .
C17B C104 C105 C106 -175(3) . .
C17C C104 C105 C106 172(3) . .
C17A C104 C105 C106 157(4) . .
C102 N101 C106 C105 -1(4) . .
Pd1 N101 C106 C105 -179.1(19) . .
C104 C105 C106 N101 3(4) . .
C36A C31A C32A C33A 0.0 . .
Br3A C31A C32A C33A 179.6(8) . .
C31A C32A C33A C34A 0.0 . .
C31A C32A C33A C18A 180(2) . .
C32A C33A C34A C35A 0.00(5) . .
C18A C33A C34A C35A -180(2) . .
C32A C33A C34A O301 176(3) . .
C18A C33A C34A O301 -4(3) . .
C33A C34A C35A C36A 0.0 . .
O301 C34A C35A C36A -176(3) . .
C33A C34A C35A C37A 179(3) . .
O301 C34A C35A C37A 3(3) . .
C34A C35A C36A C31A 0.0 . .
C37A C35A C36A C31A -179(3) . .
C32A C31A C36A C35A 0.0 . .
Br3A C31A C36A C35A -179.6(8) . .
C36B C31B C32B C33B 0.0 . .
Br3B C31B C32B C33B 180.0(7) . .
C31B C32B C33B C34B 0.0 . .
C31B C32B C33B C18B -179(2) . .
C32B C33B C34B C35B 0.0 . .
C18B C33B C34B C35B 179(2) . .
C32B C33B C34B O301 -180(2) . .
C18B C33B C34B O301 0(3) . .
C33B C34B C35B C36B 0.0 . .
O301 C34B C35B C36B 180(2) . .
C33B C34B C35B C37B 180(3) . .
O301 C34B C35B C37B -1(2) . .
C34B C35B C36B C31B 0.0 . .
C37B C35B C36B C31B -179(3) . .
C32B C31B C36B C35B 0.0 . .
Br3B C31B C36B C35B -180.0(7) . .
C36C C31C C32C C33C 0.0 . .
Br3C C31C C32C C33C -180.0(6) . .
C31C C32C C33C C34C 0.0 . .
C31C C32C C33C C18C -179(2) . .
C32C C33C C34C O301 179(2) . .
C18C C33C C34C O301 -3(3) . .
C32C C33C C34C C35C 0.0 . .
C18C C33C C34C C35C 178.8(19) . .
O301 C34C C35C C36C -179(2) . .
C33C C34C C35C C36C 0.0 . .
O301 C34C C35C C37C 2(2) . .
C33C C34C C35C C37C -180(3) . .
C34C C35C C36C C31C 0.0 . .
C37C C35C C36C C31C 180(3) . .
C32C C31C C36C C35C 0.0 . .
Br3C C31C C36C C35C 180.0(6) . .
C33C C34C O301 C34B 87(4) . .
C35C C34C O301 C34B -95(4) . .
C33C C34C O301 C34A -87(4) . .
C35C C34C O301 C34A 92(4) . .
C33B C34B O301 C34C -93(4) . .
C35B C34B O301 C34C 87(4) . .
C33B C34B O301 C34A -90(3) . .
C35B C34B O301 C34A 90(3) . .
C35A C34A O301 C34C -89(4) . .
C33A C34A O301 C34C 94(4) . .
C35A C34A O301 C34B -93(3) . .
C33A C34A O301 C34B 90(3) . .
C116 N111 C112 C113 -3.5(19) . .
Pd1 N111 C112 C113 177.2(9) . .
N111 C112 C113 C114 1.3(16) . .
C112 C113 C114 C115 0(3) . .
C112 C113 C114 C117 -178.0(19) . .
C113 C114 C115 C116 0(4) . .
C117 C114 C115 C116 179(3) . .
C112 N111 C116 C115 4(3) . .
Pd1 N111 C116 C115 -176.6(19) . .
C114 C115 C116 N111 -3(4) . .
C126 N121 C122 C123 2.4(19) . .
Pd1 N121 C122 C123 177.9(10) . .
N121 C122 C123 C124 -1.1(16) . .
C122 C123 C124 C125 0(3) . .
C122 C123 C124 C127 176(2) . .
C123 C124 C125 C126 -1(4) . .
C127 C124 C125 C126 -177(3) . .
C122 N121 C126 C125 -3(3) . .
Pd1 N121 C126 C125 -178.0(19) . .
C124 C125 C126 N121 2(4) . .
C46 C41 C42 C43 0.0 . .
Br4 C41 C42 C43 -179.4(6) . .
C41 C42 C43 C44 0.0 . .
C41 C42 C43 C128 179(2) . .
C42 C43 C44 C45 0.0 . .
C128 C43 C44 C45 -179(2) . .
C42 C43 C44 O401 -179.1(16) . .
C128 C43 C44 O401 2(2) . .
C43 C44 C45 C118 176(3) . 2_655
O401 C44 C45 C118 -5(3) . 2_655
C43 C44 C45 C46 0.0 . .
O401 C44 C45 C46 179.1(15) . .
C118 C45 C46 C41 -176(2) 2_655 .
C44 C45 C46 C41 0.0 . .
C42 C41 C46 C45 0.0 . .
Br4 C41 C46 C45 179.4(6) . .
C136 N131 C132 C133 2.1(19) . .
Pd1 N131 C132 C133 -172.4(8) . .
N131 C132 C133 C134 0.8(15) . .
C132 C133 C134 C135 -3(3) . .
C132 C133 C134 C137 -179.2(16) . .
C133 C134 C135 C136 2(4) . .
C137 C134 C135 C136 179(2) . .
C132 N131 C136 C135 -3(3) . .
Pd1 N131 C136 C135 171(2) . .
C134 C135 C136 N131 1(4) . .
C506 C501 C502 C503 0.0 . .
Br5 C501 C502 C503 179.4(6) . .
C501 C502 C503 C504 0.0 . .
C501 C502 C503 C138 177.8(19) . .
C502 C503 C504 O51 176.8(19) . .
C138 C503 C504 O51 -1(2) . .
C502 C503 C504 C505 0.0 . .
C138 C503 C504 C505 -177.9(18) . .
O51 C504 C505 C506 -177.0(18) . .
C503 C504 C505 C506 0.0 . .
O51 C504 C505 C238 8(2) . 10_666
C503 C504 C505 C238 -175(2) . 10_666
C504 C505 C506 C501 0.0 . .
C238 C505 C506 C501 175.3(19) 10_666 .
C502 C501 C506 C505 0.0 . .
Br5 C501 C506 C505 -179.3(6) . .
C505 C504 O51 C52 -94(3) . .
C503 C504 O51 C52 90(3) . .
C504 O51 C52 C53B -155(6) . .
C504 O51 C52 C53A -91(6) . .
C206 N201 C202 C203 -1(3) . .
Pd2 N201 C202 C203 179.4(18) . .
N201 C202 C203 C204 0(3) . .
C202 C203 C204 C205 3(4) . .
C202 C203 C204 C38C -175(3) . 5
C202 C203 C204 C38B 169(3) . 5
C202 C203 C204 C38A -161(4) . 5
C203 C204 C205 C206 -4(5) . .
C38C C204 C205 C206 174(3) 5 .
C38B C204 C205 C206 -172(3) 5 .
C38A C204 C205 C206 162(4) 5 .
C202 N201 C206 C205 -1(4) . .
Pd2 N201 C206 C205 179(2) . .
C204 C205 C206 N201 3(5) . .
N201 Pd2 N211 C216 -92(2) . .
N231 Pd2 N211 C216 88.0(19) . .
N201 Pd2 N211 C212 90.9(15) . .
N231 Pd2 N211 C212 -88.8(14) . .
C216 N211 C212 C213 1.5(19) . .
Pd2 N211 C212 C213 178.4(12) . .
N211 C212 C213 C214 1.8(18) . .
C212 C213 C214 C215 -4(3) . .
C212 C213 C214 C27A -180(3) . .
C212 C213 C214 C27B -172(2) . .
C213 C214 C215 C216 3(4) . .
C27A C214 C215 C216 179(3) . .
C27B C214 C215 C216 171(3) . .
C212 N211 C216 C215 -3(4) . .
Pd2 N211 C216 C215 -179(2) . .
C214 C215 C216 N211 1(4) . .
C66A C61A C62A C63A 0.0 . .
Br6A C61A C62A C63A 179.4(6) . .
C61A C62A C63A C64A 0.0 . .
C61A C62A C63A C28A -180(2) . .
C62A C63A C64A O601 176(2) . .
C28A C63A C64A O601 -4(3) . .
C62A C63A C64A C65A 0.0 . .
C28A C63A C64A C65A 180(2) . .
O601 C64A C65A C66A -176(3) . .
C63A C64A C65A C66A 0.0 . .
O601 C64A C65A C67A 4(2) . .
C63A C64A C65A C67A 180(3) . .
C64A C65A C66A C61A 0.0 . .
C67A C65A C66A C61A -180(3) . .
C62A C61A C66A C65A 0.0 . .
Br6A C61A C66A C65A -179.4(6) . .
C66B C61B C62B C63B 0.0 . .
Br6B C61B C62B C63B 179.1(6) . .
C61B C62B C63B C64B 0.0 . .
C61B C62B C63B C28B -179(2) . .
C62B C63B C64B O601 174(3) . .
C28B C63B C64B O601 -6(3) . .
C62B C63B C64B C65B 0.0 . .
C28B C63B C64B C65B 179.1(19) . .
O601 C64B C65B C66B -175(2) . .
C63B C64B C65B C66B 0.0 . .
O601 C64B C65B C67B 4(2) . .
C63B C64B C65B C67B 179(3) . .
C62B C61B C66B C65B 0.0 . .
Br6B C61B C66B C65B -179.1(6) . .
C64B C65B C66B C61B 0.0 . .
C67B C65B C66B C61B -179(2) . .
C65A C64A O601 C64B 94(9) . .
C63A C64A O601 C64B -81(9) . .
C63B C64B O601 C64A 100(10) . .
C65B C64B O601 C64A -86(9) . .
C226 N221 C222 C223 0(2) . .
Pd2 N221 C222 C223 -178.2(14) . .
N221 C222 C223 C224 1(2) . .
C222 C223 C224 C225 -2(4) . .
C222 C223 C224 C68B -168(3) . 14_456
C222 C223 C224 C68A -177(3) . 14_456
C223 C224 C225 C226 2(5) . .
C68B C224 C225 C226 168(3) 14_456 .
C68A C224 C225 C226 176(3) 14_456 .
C224 C225 C226 N221 0(5) . .
C222 N221 C226 C225 -1(4) . .
Pd2 N221 C226 C225 178(2) . .
C236 N231 C232 C233 1(2) . .
Pd2 N231 C232 C233 -179.6(9) . .
N231 C232 C233 C234 -1.5(15) . .
C232 C233 C234 C235 3(3) . .
C232 C233 C234 C237 178(2) . .
C233 C234 C235 C236 -4(4) . .
C237 C234 C235 C236 -179(3) . .
C234 C235 C236 N231 3(4) . .
C232 N231 C236 C235 -1(3) . .
Pd2 N231 C236 C235 179.2(15) . .
