#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:13:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179035 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/33/4123313.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_4123313
loop_
_publ_author_name
'Löffler, Susanne'
'Lübben, Jens'
'Krause, Lennard'
'Stalke, Dietmar'
'Dittrich, Birger'
'Clever, Guido H.'
_publ_section_title
;
 Triggered Exchange of Anionic for Neutral Guests inside a Cationic
 Coordination Cage.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1060
_journal_page_last               1063
_journal_paper_doi               10.1021/ja5130379
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'2(C132 H108 N12 O4 Pd2), C30 H30, B4 F16, 4(C9 H9), 4(C6 H6), 4(B F4)'
_chemical_formula_sum            'C354 H306 B8 F32 N24 O8 Pd4'
_chemical_formula_weight         6144.29
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.065(4)
_cell_length_b                   22.065(4)
_cell_length_c                   33.491(5)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.3065
_cell_measurement_theta_min      2.1745
_cell_volume                     16306(5)
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.30C'
_computing_molecular_graphics    'Mercury CSD 3.3 (Build RC5)'
_computing_publication_material  'Mercury CSD 3.3 (Build RC5)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            143666
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        18.161
_diffrn_reflns_theta_max         18.161
_diffrn_reflns_theta_min         1.136
_diffrn_source                   'INCOATEC Ag Microsource'
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.4239
_exptl_absorpt_correction_T_min  0.3588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             6348
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         3.220
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         11745
_refine_ls_number_restraints     2106
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1362P)²+75.0589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2267
_refine_ls_wR_factor_ref         0.3066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6663
_reflns_number_total             11745
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5130379_si_003.cif
_cod_data_source_block           AFIX66
_cod_depositor_comments
'Adding full bibliography for 4123312--4123313.cif.'
_cod_original_cell_volume        16306(6)
_cod_database_code               4123313
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_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   0.981
_shelx_estimated_absorpt_t_max   0.985
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -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_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
Pd1 Pd 0.7500 0.7500 1.11941(4) 0.0494(4) Uani 1 4 d S TU P . .
Pd2 Pd 0.7500 0.7500 0.61888(4) 0.0394(4) Uani 1 4 d S TU P . .
Pd3 Pd 0.7500 0.7500 0.87216(3) 0.0344(4) Uani 1 4 d S TU P . .
Pd4 Pd 0.7500 0.7500 0.37116(4) 0.0613(5) Uani 1 4 d S TU P . .
N3 N 0.8086(5) 1.1120(4) 0.8673(3) 0.067(2) Uani 1 1 d . U . . .
N6 N 1.0988(5) 0.8173(6) 0.6210(3) 0.089(3) Uani 1 1 d . U . . .
B1 B 0.7500 1.2500 1.0000 0.092(5) Uani 1 4 d DS TU P . .
F1 F 0.8001(4) 1.2498(4) 0.9760(2) 0.112(2) Uani 1 1 d D U . . .
B2 B 1.2500 0.7500 0.5000 0.108(5) Uani 1 4 d DS TU P . .
F2 F 1.2021(4) 0.7594(5) 0.4761(2) 0.131(3) Uani 1 1 d D U . . .
B1A_1 B 0.7568(11) 0.7258(10) 0.7469(5) 0.065(5) Uani 0.25 1 d D U P A -1
F1A_1 F 0.7397(14) 0.7502(18) 0.7115(4) 0.060(5) Uani 0.25 1 d D U P A -1
F1B_1 F 0.755(2) 0.7611(12) 0.7798(4) 0.060(5) Uani 0.25 1 d D U P A -1
F1C_1 F 0.7245(10) 0.6737(11) 0.7542(7) 0.074(5) Uani 0.25 1 d D U P A -1
F1D_1 F 0.8152(10) 0.7049(12) 0.7426(7) 0.073(5) Uani 0.25 1 d D U P A -1
B1A_2 B 0.7531(12) 0.7223(9) 0.9989(5) 0.059(4) Uani 0.25 1 d D U P B -1
F1A_2 F 0.7573(17) 0.7527(17) 0.9637(3) 0.052(5) Uani 0.25 1 d D U P B -1
F1B_2 F 0.747(3) 0.7588(13) 1.0312(4) 0.062(4) Uani 0.25 1 d D U P B -1
F1C_2 F 0.7063(11) 0.6818(11) 0.9943(7) 0.063(5) Uani 0.25 1 d D U P B -1
F1D_2 F 0.8017(11) 0.6841(11) 1.0048(6) 0.060(5) Uani 0.25 1 d D U P B -1
B1A_3 B 0.7267(11) 0.7426(14) 0.4904(5) 0.071(5) Uani 0.25 1 d D U P C -1
F1A_3 F 0.7643(18) 0.763(2) 0.4609(4) 0.073(5) Uani 0.25 1 d D U P C -1
F1B_3 F 0.7530(18) 0.745(2) 0.5273(3) 0.069(5) Uani 0.25 1 d D U P C -1
F1C_3 F 0.6758(14) 0.7782(12) 0.4895(10) 0.074(5) Uani 0.25 1 d D U P C -1
F1D_3 F 0.7088(13) 0.6838(11) 0.4841(10) 0.077(6) Uani 0.25 1 d D U P C -1
B1A_4 B 0.7669(10) 0.7507(14) 0.2453(5) 0.084(5) Uani 0.25 1 d D U P D -1
F1A_4 F 0.7307(11) 0.757(3) 0.2124(4) 0.083(6) Uani 0.25 1 d D U P D -1
F1B_4 F 0.7373(18) 0.7346(19) 0.2798(4) 0.078(6) Uani 0.25 1 d D U P D -1
F1C_4 F 0.7915(15) 0.8066(12) 0.2522(8) 0.091(6) Uani 0.25 1 d D U P D -1
F1D_4 F 0.8095(13) 0.7071(12) 0.2386(7) 0.082(6) Uani 0.25 1 d D U P D -1
B1A_5 B 1.2480(11) 0.7543(12) 0.7448(4) 0.107(4) Uani 0.5 1 d D U P E -1
F1A_5 F 1.2143(13) 0.7172(16) 0.7206(8) 0.112(5) Uani 0.5 1 d D U P E -1
F1B_5 F 1.2104(7) 0.7990(9) 0.7591(5) 0.129(5) Uani 0.5 1 d D U P E -1
F1C_5 F 1.2977(11) 0.7695(16) 0.7227(7) 0.105(5) Uani 0.5 1 d D U P E -1
F1D_5 F 1.2658(7) 0.7249(8) 0.7787(4) 0.116(5) Uani 0.5 1 d D U P E -1
O1 O 0.8153(5) 0.9273(4) 0.8704(2) 0.090(3) Uani 1 1 d D U . . .
C1 C 0.8119(6) 0.9831(5) 0.8698(2) 0.069(3) Uani 1 1 d D U . . .
C11 C 0.8137(5) 1.0167(4) 0.8326(3) 0.054(2) Uani 1 1 d D U . . .
C12 C 0.8121(5) 1.0808(4) 0.8317(3) 0.059(2) Uani 1 1 d D U . . .
C13 C 0.8137(5) 1.1098(4) 0.7951(3) 0.060(3) Uani 1 1 d D U . . .
H13 H 0.8131 1.1528 0.7945 0.072 Uiso 1 1 calc DR U . . .
C14 C 0.8160(5) 1.0794(4) 0.7602(3) 0.062(3) Uani 1 1 d D U . . .
H14 H 0.8165 1.1011 0.7357 0.074 Uiso 1 1 calc R U . . .
C15 C 0.8177(5) 1.0149(4) 0.7601(3) 0.059(2) Uani 1 1 d D U . . .
C16 C 0.8172(5) 0.9849(4) 0.7963(3) 0.057(2) Uani 1 1 d D U . . .
H16 H 0.8193 0.9419 0.7967 0.069 Uiso 1 1 calc R U . . .
C17 C 0.8169(5) 0.9826(4) 0.7228(3) 0.060(3) Uani 1 1 d D U . . .
C18 C 0.8141(5) 0.9570(4) 0.6915(3) 0.062(3) Uani 1 1 d D U . . .
C19 C 0.8065(5) 0.9270(4) 0.6539(3) 0.058(2) Uani 1 1 d D U . . .
C20 C 0.7875(4) 0.8664(4) 0.6530(3) 0.051(2) Uani 1 1 d D U . . .
H20 H 0.7816 0.8454 0.6774 0.061 Uiso 1 1 calc R U . . .
C22 C 0.8127(6) 0.9564(5) 0.6180(3) 0.068(3) Uani 1 1 d D U . . .
H22 H 0.8240 0.9980 0.6178 0.082 Uiso 1 1 calc R U . . .
C21 C 0.8030(5) 0.9269(5) 0.5821(3) 0.069(3) Uani 1 1 d D U . . .
H21 H 0.8080 0.9475 0.5574 0.082 Uiso 1 1 calc R U . . .
C23 C 0.7857(5) 0.8670(4) 0.5832(3) 0.061(2) Uani 1 1 d D U . . .
H23 H 0.7795 0.8459 0.5588 0.073 Uiso 1 1 calc R U . . .
N1 N 0.7774(4) 0.8374(4) 0.6183(2) 0.0494(19) Uani 1 1 d D U . . .
C31 C 0.8077(5) 1.0191(4) 0.9059(3) 0.064(2) Uani 1 1 d D U . . .
C32 C 0.8080(5) 1.0824(4) 0.9041(3) 0.064(2) Uani 1 1 d D U . . .
C33 C 0.8054(6) 1.1146(5) 0.9405(3) 0.075(3) Uani 1 1 d D U . . .
H33 H 0.8080 1.1576 0.9403 0.090 Uiso 1 1 calc R U . . .
C34 C 0.7994(6) 1.0849(4) 0.9754(3) 0.077(3) Uani 1 1 d D U . . .
H34 H 0.7949 1.1077 0.9993 0.092 Uiso 1 1 calc R U . . .
C35 C 0.7995(6) 1.0211(4) 0.9778(3) 0.078(3) Uani 1 1 d D U . . .
C36 C 0.8039(6) 0.9893(4) 0.9423(3) 0.070(3) Uani 1 1 d D U . . .
H36 H 0.8042 0.9462 0.9428 0.085 Uiso 1 1 calc R U . . .
C37 C 0.7935(7) 0.9908(5) 1.0159(3) 0.088(3) Uani 1 1 d D U . . .
C38 C 0.7829(7) 0.9648(5) 1.0466(3) 0.088(3) Uani 1 1 d D U . . .
C39 C 0.7707(7) 0.9348(5) 1.0836(3) 0.096(4) Uani 1 1 d D U . . .
C40 C 0.7691(6) 0.8717(5) 1.0855(3) 0.077(3) Uani 1 1 d D U . . .
H40 H 0.7769 0.8493 1.0618 0.093 Uiso 1 1 calc R U . . .
C41 C 0.7600(10) 0.9646(6) 1.1190(3) 0.125(5) Uani 1 1 d D U . . .
H41 H 0.7620 1.0077 1.1192 0.150 Uiso 1 1 calc R U . . .
C42 C 0.7467(11) 0.9354(6) 1.1540(4) 0.135(5) Uani 1 1 d D U . . .
H42 H 0.7391 0.9570 1.1779 0.162 Uiso 1 1 calc R U . . .
C43 C 0.7448(10) 0.8726(5) 1.1527(3) 0.115(4) Uani 1 1 d D U . . .
H43 H 0.7345 0.8508 1.1762 0.138 Uiso 1 1 calc R U . . .
N2 N 0.7572(6) 0.8415(4) 1.1189(2) 0.077(3) Uani 1 1 d D U . . .
O2 O 0.9164(4) 0.8451(4) 0.6191(2) 0.080(2) Uani 1 1 d D U . . .
C2 C 0.9722(5) 0.8386(6) 0.6198(3) 0.069(3) Uani 1 1 d D U . . .
C51 C 1.0071(5) 0.8320(7) 0.5834(3) 0.081(3) Uani 1 1 d D U . . .
C52 C 1.0703(5) 0.8232(7) 0.5841(3) 0.089(3) Uani 1 1 d D U . . .
C53 C 1.1014(6) 0.8168(9) 0.5483(3) 0.116(4) Uani 1 1 d D U . . .
H53 H 1.1439 0.8102 0.5485 0.139 Uiso 1 1 calc R U . . .
C54 C 1.0719(6) 0.8199(9) 0.5134(4) 0.125(5) Uani 1 1 d D U . . .
H54 H 1.0945 0.8170 0.4893 0.150 Uiso 1 1 calc R U . . .
C55 C 1.0087(5) 0.8272(9) 0.5112(3) 0.116(4) Uani 1 1 d D U . . .
C56 C 0.9776(5) 0.8348(7) 0.5466(3) 0.094(4) Uani 1 1 d D U . . .
H56 H 0.9352 0.8420 0.5459 0.113 Uiso 1 1 calc R U . . .
C57 C 0.9769(6) 0.8286(9) 0.4737(3) 0.115(4) Uani 1 1 d D U . . .
C58 C 0.9527(6) 0.8290(8) 0.4423(4) 0.112(4) Uani 1 1 d D U . . .
C59 C 0.9186(6) 0.8288(7) 0.4060(3) 0.101(4) Uani 1 1 d D U . . .
C60 C 0.8641(5) 0.7980(6) 0.4040(3) 0.086(3) Uani 1 1 d D U . . .
H60 H 0.8499 0.7789 0.4276 0.103 Uiso 1 1 calc R U . . .
C61 C 0.9390(8) 0.8541(9) 0.3710(3) 0.126(5) Uani 1 1 d D U . . .
H61 H 0.9774 0.8735 0.3704 0.151 Uiso 1 1 calc R U . . .
C62 C 0.9046(7) 0.8517(9) 0.3369(4) 0.141(5) Uani 1 1 d D U . . .
H62 H 0.9186 0.8701 0.3130 0.169 Uiso 1 1 calc R U . . .
C63 C 0.8490(7) 0.8219(8) 0.3379(3) 0.123(5) Uani 1 1 d D U . . .
H63 H 0.8241 0.8216 0.3148 0.147 Uiso 1 1 calc R U . . .
N4 N 0.8303(5) 0.7934(5) 0.3712(2) 0.086(3) Uani 1 1 d D U . . .
C71 C 1.0057(4) 0.8357(5) 0.6571(3) 0.065(2) Uani 1 1 d D U . . .
C72 C 1.0692(4) 0.8267(6) 0.6574(3) 0.068(3) Uani 1 1 d D U . . .
C73 C 1.0985(5) 0.8252(6) 0.6940(3) 0.075(3) Uani 1 1 d D U . . .
H73 H 1.1413 0.8200 0.6945 0.091 Uiso 1 1 calc R U . . .
C74 C 1.0685(4) 0.8308(5) 0.7291(3) 0.069(3) Uani 1 1 d D U . . .
H74 H 1.0904 0.8301 0.7535 0.083 Uiso 1 1 calc R U . . .
C75 C 1.0047(4) 0.8376(5) 0.7296(3) 0.066(3) Uani 1 1 d D U . . .
C76 C 0.9753(5) 0.8403(5) 0.6937(3) 0.065(3) Uani 1 1 d D U . . .
H76 H 0.9326 0.8455 0.6935 0.078 Uiso 1 1 calc R U . . .
C77 C 0.9734(5) 0.8389(5) 0.7671(3) 0.067(3) Uani 1 1 d D U . . .
C78 C 0.9479(5) 0.8358(5) 0.7986(3) 0.065(3) Uani 1 1 d D U . . .
C79 C 0.9179(4) 0.8277(5) 0.8362(3) 0.061(3) Uani 1 1 d D U . . .
C80 C 0.8608(4) 0.8008(4) 0.8379(2) 0.048(2) Uani 1 1 d D U . . .
H80 H 0.8414 0.7894 0.8138 0.058 Uiso 1 1 calc R U . . .
C81 C 0.9451(6) 0.8412(7) 0.8725(3) 0.084(4) Uani 1 1 d D U . . .
H81 H 0.9852 0.8570 0.8728 0.100 Uiso 1 1 calc R U . . .
C82 C 0.9154(5) 0.8323(6) 0.9077(3) 0.077(3) Uani 1 1 d D U . . .
H82 H 0.9334 0.8441 0.9323 0.093 Uiso 1 1 calc R U . . .
C83 C 0.8587(5) 0.8057(5) 0.9069(3) 0.062(3) Uani 1 1 d D U . . .
H83 H 0.8380 0.7982 0.9313 0.074 Uiso 1 1 calc R U . . .
N5 N 0.8327(4) 0.7906(4) 0.8727(2) 0.0493(19) Uani 1 1 d D U . . .
C101 C 0.8077(6) 1.1808(5) 0.8651(3) 0.080(3) Uani 1 1 d D U . . .
H10A H 0.7835 1.1937 0.8417 0.096 Uiso 1 1 calc DR U . . .
H10B H 0.7879 1.1972 0.8894 0.096 Uiso 1 1 calc R U . . .
C102 C 0.8701(7) 1.2062(6) 0.8618(5) 0.095(4) Uani 1 1 d D U . . .
H10C H 0.8908 1.1877 0.8386 0.114 Uiso 1 1 calc R U . . .
H10D H 0.8934 1.1956 0.8861 0.114 Uiso 1 1 calc R U . . .
C103 C 0.8692(8) 1.2769(6) 0.8567(4) 0.101(4) Uani 1 1 d D U . . .
H10E H 0.9066 1.2897 0.8427 0.122 Uiso 1 1 calc R U . . .
H10F H 0.8342 1.2884 0.8398 0.122 Uiso 1 1 calc R U . . .
C104 C 0.8652(7) 1.3085(5) 0.8942(4) 0.095(4) Uani 1 1 d D U . . .
H10G H 0.8987 1.2945 0.9116 0.114 Uiso 1 1 calc R U . . .
H10H H 0.8267 1.2969 0.9073 0.114 Uiso 1 1 calc R U . . .
C105 C 0.8678(8) 1.3774(6) 0.8917(4) 0.103(4) Uani 1 1 d D U . . .
H10I H 0.9057 1.3894 0.8779 0.124 Uiso 1 1 calc R U . . .
H10J H 0.8334 1.3919 0.8753 0.124 Uiso 1 1 calc R U . . .
C106 C 0.8657(8) 1.4070(6) 0.9305(4) 0.113(4) Uani 1 1 d D U . . .
H10K H 0.8675 1.4510 0.9269 0.169 Uiso 1 1 calc R U . . .
H10L H 0.8278 1.3962 0.9441 0.169 Uiso 1 1 calc R U . . .
H10M H 0.9002 1.3936 0.9467 0.169 Uiso 1 1 calc R U . . .
C91 C 1.1644(6) 0.8035(7) 0.6229(4) 0.100(4) Uani 1 1 d D U . . .
H91A H 1.1759 0.7775 0.6000 0.120 Uiso 1 1 calc R U . . .
H91B H 1.1734 0.7809 0.6478 0.120 Uiso 1 1 calc R U . . .
C92 C 1.2009(6) 0.8608(8) 0.6220(5) 0.113(4) Uani 1 1 d D U . . .
H92A H 1.1894 0.8870 0.6448 0.136 Uiso 1 1 calc R U . . .
H92B H 1.1925 0.8832 0.5970 0.136 Uiso 1 1 calc R U . . .
C93 C 1.2698(6) 0.8452(9) 0.6244(6) 0.133(5) Uani 1 1 d D U . . .
H93A H 1.2794 0.8289 0.6512 0.160 Uiso 1 1 calc R U . . .
H93B H 1.2798 0.8137 0.6044 0.160 Uiso 1 1 calc R U . . .
C94 C 1.3055(8) 0.8988(9) 0.6170(6) 0.156(6) Uani 1 1 d D U . . .
H94A H 1.2974 0.9288 0.6383 0.187 Uiso 1 1 calc R U . . .
H94B H 1.2926 0.9169 0.5913 0.187 Uiso 1 1 calc R U . . .
C95 C 1.3732(8) 0.8865(12) 0.6154(6) 0.163(6) Uani 1 1 d D U . . .
H95A H 1.3827 0.8487 0.6008 0.196 Uiso 1 1 calc DR U . . .
H95B H 1.3959 0.9207 0.6034 0.196 Uiso 1 1 calc R U . . .
C96 C 1.3846(9) 0.8808(11) 0.6584(6) 0.170(6) Uani 1 1 d D U . . .
H96A H 1.4277 0.8725 0.6629 0.254 Uiso 1 1 calc R U . . .
H96B H 1.3734 0.9186 0.6718 0.254 Uiso 1 1 calc R U . . .
H96C H 1.3604 0.8474 0.6692 0.254 Uiso 1 1 calc R U . . .
C201_10 C 0.9626(8) 1.0174(9) 0.3989(3) 0.087(6) Uiso 0.5 1 d G U P F 2
H201_10 H 0.9648 1.0196 0.4272 0.104 Uiso 0.5 1 calc R U P F 2
C202_10 C 1.0155(6) 1.0159(9) 0.3764(4) 0.083(6) Uiso 0.5 1 d G U P F 2
H202_10 H 1.0538 1.0171 0.3892 0.099 Uiso 0.5 1 calc R U P F 2
C203_10 C 1.0122(6) 1.0126(8) 0.3350(4) 0.083(6) Uiso 0.5 1 d G U P F 2
H203_10 H 1.0484 1.0115 0.3196 0.099 Uiso 0.5 1 calc R U P F 2
C204_10 C 0.9561(8) 1.0108(8) 0.3161(3) 0.067(5) Uiso 0.5 1 d G U P F 2
H204_10 H 0.9539 1.0086 0.2878 0.081 Uiso 0.5 1 calc R U P F 2
C205_10 C 0.9033(6) 1.0123(10) 0.3387(5) 0.107(7) Uiso 0.5 1 d G U P F 2
H205_10 H 0.8649 1.0111 0.3258 0.128 Uiso 0.5 1 calc R U P F 2
C206_10 C 0.9065(7) 1.0156(10) 0.3801(5) 0.089(6) Uiso 0.5 1 d G U P F 2
H206_10 H 0.8704 1.0167 0.3955 0.107 Uiso 0.5 1 calc R U P F 2
C201_11 C 0.9047(13) 1.0231(13) 0.5191(9) 0.053(9) Uiso 0.25 1 d G U P G 2
H201_11 H 0.9330 1.0437 0.5357 0.063 Uiso 0.25 1 calc R U P G 2
C202_11 C 0.9150(13) 0.9632(14) 0.5083(10) 0.073(11) Uiso 0.25 1 d G U P G 2
H202_11 H 0.9503 0.9428 0.5174 0.087 Uiso 0.25 1 calc R U P G 2
C203_11 C 0.8737(16) 0.9331(11) 0.4840(10) 0.089(12) Uiso 0.25 1 d G U P G 2
H203_11 H 0.8807 0.8921 0.4766 0.107 Uiso 0.25 1 calc R U P G 2
C204_11 C 0.8221(14) 0.9629(15) 0.4706(10) 0.075(11) Uiso 0.25 1 d G U P G 2
H204_11 H 0.7938 0.9424 0.4540 0.089 Uiso 0.25 1 calc R U P G 2
C205_11 C 0.8118(13) 1.0229(15) 0.4814(11) 0.091(13) Uiso 0.25 1 d G U P G 2
H205_11 H 0.7765 1.0432 0.4723 0.109 Uiso 0.25 1 calc R U P G 2
C206_11 C 0.8531(14) 1.0529(11) 0.5057(10) 0.074(11) Uiso 0.25 1 d G U P G 2
H206_11 H 0.8461 1.0939 0.5131 0.089 Uiso 0.25 1 calc R U P G 2
C201_12 C 1.4604(17) 0.9168(16) 0.5336(9) 0.096(13) Uiso 0.25 1 d G U P H 1
H201_12 H 1.4502 0.9482 0.5518 0.116 Uiso 0.25 1 calc R U P H 1
C202_12 C 1.5145(16) 0.9196(14) 0.5124(11) 0.068(11) Uiso 0.25 1 d G U P H 1
H202_12 H 1.5413 0.9529 0.5162 0.082 Uiso 0.25 1 calc R U P H 1
C203_12 C 1.5295(12) 0.8738(16) 0.4857(9) 0.072(10) Uiso 0.25 1 d G U P H 1
H203_12 H 1.5665 0.8757 0.4712 0.086 Uiso 0.25 1 calc R U P H 1
C204_12 C 1.4903(17) 0.8252(14) 0.4801(10) 0.093(13) Uiso 0.25 1 d G U P H 1
H204_12 H 1.5005 0.7939 0.4619 0.111 Uiso 0.25 1 calc R U P H 1
C205_12 C 1.4362(16) 0.8224(15) 0.5013(10) 0.085(12) Uiso 0.25 1 d G U P H 1
H205_12 H 1.4094 0.7892 0.4975 0.102 Uiso 0.25 1 calc R U P H 1
C206_12 C 1.4212(13) 0.8682(18) 0.5280(6) 0.110(13) Uiso 0.25 1 d G U P H 1
H206_12 H 1.3842 0.8663 0.5425 0.132 Uiso 0.25 1 calc DR U P H 1
C201_13 C 0.7022(19) 0.9287(12) 0.2479(9) 0.184(11) Uiso 0.5 1 d G U P I 1
H201_13 H 0.6985 0.8858 0.2469 0.221 Uiso 0.5 1 calc R U P I 1
C202_13 C 0.7575(15) 0.9551(17) 0.2573(10) 0.178(9) Uiso 0.5 1 d G U P I 1
H202_13 H 0.7917 0.9302 0.2628 0.213 Uiso 0.5 1 calc R U P I 1
C203_13 C 0.7629(13) 1.0178(18) 0.2588(10) 0.178(9) Uiso 0.5 1 d G U P I 1
H203_13 H 0.8007 1.0358 0.2653 0.213 Uiso 0.5 1 calc R U P I 1
C204_13 C 0.7129(18) 1.0541(12) 0.2509(9) 0.173(11) Uiso 0.5 1 d G U P I 1
H204_13 H 0.7165 1.0970 0.2519 0.207 Uiso 0.5 1 calc R U P I 1
C205_13 C 0.6575(14) 1.0278(17) 0.2415(9) 0.181(12) Uiso 0.5 1 d G U P I 1
H205_13 H 0.6233 1.0526 0.2361 0.217 Uiso 0.5 1 calc R U P I 1
C206_13 C 0.6521(14) 0.9650(18) 0.2400(9) 0.182(12) Uiso 0.5 1 d G U P I 1
H206_13 H 0.6143 0.9470 0.2335 0.218 Uiso 0.5 1 calc R U P I 1
C201_14 C 0.562(2) 1.0124(16) 0.2214(12) 0.102(11) Uiso 0.25 1 d G U P J 3
H201_14 H 0.5786 1.0514 0.2266 0.122 Uiso 0.25 1 calc R U P J 3
C202_14 C 0.5996(15) 0.962(2) 0.2208(12) 0.124(12) Uiso 0.25 1 d G U P J 3
H202_14 H 0.6418 0.9662 0.2257 0.149 Uiso 0.25 1 calc R U P J 3
C203_14 C 0.575(2) 0.9048(17) 0.2132(12) 0.129(12) Uiso 0.25 1 d G U P J 3
H203_14 H 0.6011 0.8703 0.2128 0.155 Uiso 0.25 1 calc R U P J 3
C204_14 C 0.514(2) 0.8984(17) 0.2061(13) 0.126(11) Uiso 0.25 1 d G U P J 3
H204_14 H 0.4972 0.8594 0.2009 0.151 Uiso 0.25 1 calc R U P J 3
C205_14 C 0.4762(16) 0.949(2) 0.2067(13) 0.127(10) Uiso 0.25 1 d G U P J 3
H205_14 H 0.4340 0.9446 0.2018 0.152 Uiso 0.25 1 calc R U P J 3
C206_14 C 0.5003(19) 1.0060(19) 0.2143(12) 0.109(10) Uiso 0.25 1 d G U P J 3
H206_14 H 0.4747 1.0405 0.2147 0.130 Uiso 0.25 1 calc R U P J 3
C201_15 C 0.5008(12) 1.0157(11) 0.1794(8) 0.134(8) Uiso 0.5 1 d G U P K 2
H201_15 H 0.4793 1.0497 0.1896 0.160 Uiso 0.5 1 calc R U P K 2
C202_15 C 0.4856(10) 0.9576(13) 0.1919(6) 0.131(9) Uiso 0.5 1 d G U P K 2
H202_15 H 0.4537 0.9519 0.2106 0.158 Uiso 0.5 1 calc R U P K 2
C203_15 C 0.5170(13) 0.9079(10) 0.1771(8) 0.142(9) Uiso 0.5 1 d G U P K 2
H203_15 H 0.5066 0.8682 0.1856 0.171 Uiso 0.5 1 calc R U P K 2
C204_15 C 0.5637(12) 0.9163(12) 0.1497(8) 0.151(10) Uiso 0.5 1 d G U P K 2
H204_15 H 0.5851 0.8823 0.1396 0.181 Uiso 0.5 1 calc R U P K 2
C205_15 C 0.5789(10) 0.9744(14) 0.1372(7) 0.160(10) Uiso 0.5 1 d G U P K 2
H205_15 H 0.6108 0.9801 0.1186 0.192 Uiso 0.5 1 calc R U P K 2
C206_15 C 0.5475(13) 1.0241(10) 0.1521(8) 0.156(10) Uiso 0.5 1 d G U P K 2
H206_15 H 0.5579 1.0638 0.1436 0.187 Uiso 0.5 1 calc R U P K 2
C201_16 C 0.7521(17) 1.0592(15) 0.2627(10) 0.186(11) Uiso 0.5 1 d G U P L 2
H201_16 H 0.7294 1.0949 0.2681 0.223 Uiso 0.5 1 calc R U P L 2
C202_16 C 0.8092(18) 1.0634(15) 0.2455(10) 0.191(12) Uiso 0.5 1 d G U P L 2
H202_16 H 0.8256 1.1020 0.2391 0.230 Uiso 0.5 1 calc R U P L 2
C203_16 C 0.8423(12) 1.011(2) 0.2376(9) 0.201(12) Uiso 0.5 1 d G U P L 2
H203_16 H 0.8813 1.0141 0.2258 0.242 Uiso 0.5 1 calc R U P L 2
C204_16 C 0.8183(17) 0.9547(16) 0.2469(10) 0.194(11) Uiso 0.5 1 d G U P L 2
H204_16 H 0.8409 0.9190 0.2415 0.233 Uiso 0.5 1 calc R U P L 2
C205_16 C 0.7611(18) 0.9504(14) 0.2642(11) 0.176(9) Uiso 0.5 1 d G U P L 2
H205_16 H 0.7447 0.9119 0.2706 0.211 Uiso 0.5 1 calc R U P L 2
C206_16 C 0.7280(13) 1.0027(19) 0.2721(10) 0.191(9) Uiso 0.5 1 d G U P L 2
H206_16 H 0.6890 0.9998 0.2839 0.229 Uiso 0.5 1 calc R U P L 2
C201_17 C 0.590(3) 1.031(2) 0.0977(17) 0.158(12) Uiso 0.25 1 d G U P M 1
H201_17 H 0.5878 1.0669 0.1137 0.190 Uiso 0.25 1 calc R U P M 1
C202_17 C 0.563(2) 0.978(3) 0.1109(13) 0.154(11) Uiso 0.25 1 d G U P M 1
H202_17 H 0.5433 0.9768 0.1360 0.185 Uiso 0.25 1 calc R U P M 1
C203_17 C 0.566(2) 0.926(2) 0.0875(17) 0.153(13) Uiso 0.25 1 d G U P M 1
H203_17 H 0.5484 0.8894 0.0966 0.184 Uiso 0.25 1 calc R U P M 1
C204_17 C 0.596(2) 0.928(2) 0.0509(15) 0.143(10) Uiso 0.25 1 d G U P M 1
H204_17 H 0.5981 0.8920 0.0349 0.172 Uiso 0.25 1 calc R U P M 1
C205_17 C 0.623(2) 0.981(3) 0.0377(12) 0.132(10) Uiso 0.25 1 d G U P M 1
H205_17 H 0.6427 0.9821 0.0126 0.159 Uiso 0.25 1 calc R U P M 1
C206_17 C 0.619(2) 1.033(2) 0.0611(18) 0.152(12) Uiso 0.25 1 d G U P M 1
H206_17 H 0.6376 1.0695 0.0520 0.182 Uiso 0.25 1 calc R U P M 1
C201_18 C 0.6323(10) 0.9652(11) 0.0190(6) 0.100(8) Uiso 0.5 1 d G U P N 2
H201_18 H 0.6719 0.9524 0.0120 0.120 Uiso 0.5 1 calc R U P N 2
C202_18 C 0.6232(10) 1.0226(10) 0.0351(7) 0.128(9) Uiso 0.5 1 d G U P N 2
H202_18 H 0.6567 1.0489 0.0391 0.153 Uiso 0.5 1 calc R U P N 2
C203_18 C 0.5651(13) 1.0413(9) 0.0454(7) 0.137(9) Uiso 0.5 1 d G U P N 2
H203_18 H 0.5590 1.0805 0.0564 0.164 Uiso 0.5 1 calc R U P N 2
C204_18 C 0.5161(9) 1.0027(14) 0.0396(8) 0.170(12) Uiso 0.5 1 d G U P N 2
H204_18 H 0.4764 1.0156 0.0467 0.204 Uiso 0.5 1 calc R U P N 2
C205_18 C 0.5252(11) 0.9454(12) 0.0235(8) 0.184(11) Uiso 0.5 1 d G U P N 2
H205_18 H 0.4917 0.9190 0.0196 0.221 Uiso 0.5 1 calc R U P N 2
C206_18 C 0.5832(13) 0.9266(9) 0.0132(6) 0.142(9) Uiso 0.5 1 d G U P N 2
H206_18 H 0.5894 0.8874 0.0022 0.170 Uiso 0.5 1 calc R U P N 2
C201_19 C 0.9438(17) 1.017(2) 0.3746(12) 0.092(8) Uiso 0.25 1 d G U P O 1
H201_19 H 0.9835 1.0338 0.3751 0.111 Uiso 0.25 1 calc R U P O 1
C202_19 C 0.916(2) 0.999(2) 0.4099(9) 0.111(10) Uiso 0.25 1 d G U P O 1
H202_19 H 0.9374 1.0025 0.4345 0.133 Uiso 0.25 1 calc R U P O 1
C203_19 C 0.858(2) 0.974(2) 0.4092(11) 0.135(12) Uiso 0.25 1 d G U P O 1
H203_19 H 0.8397 0.9614 0.4333 0.162 Uiso 0.25 1 calc R U P O 1
C204_19 C 0.8277(17) 0.968(2) 0.3732(15) 0.139(15) Uiso 0.25 1 d G U P O 1
H204_19 H 0.7880 0.9515 0.3727 0.167 Uiso 0.25 1 calc R U P O 1
C205_19 C 0.855(2) 0.987(2) 0.3378(11) 0.127(11) Uiso 0.25 1 d G U P O 1
H205_19 H 0.8340 0.9827 0.3132 0.152 Uiso 0.25 1 calc R U P O 1
C206_19 C 0.913(2) 1.011(2) 0.3385(9) 0.100(9) Uiso 0.25 1 d G U P O 1
H206_19 H 0.9318 1.0239 0.3144 0.120 Uiso 0.25 1 calc R U P O 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.9556 0.6546 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0004 0.0004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0096 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 '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
N2 Pd1 N2 89.995(6) 2_665 4_565
N2 Pd1 N2 89.995(8) 2_665 3_655
N2 Pd1 N2 179.0(4) 4_565 3_655
N2 Pd1 N2 179.0(4) 2_665 .
N2 Pd1 N2 89.994(8) 4_565 .
N2 Pd1 N2 89.997(6) 3_655 .
N1 Pd2 N1 89.994(5) 2_665 4_565
N1 Pd2 N1 89.994(6) 2_665 3_655
N1 Pd2 N1 178.9(4) 4_565 3_655
N1 Pd2 N1 178.8(4) 2_665 .
N1 Pd2 N1 89.995(6) 4_565 .
N1 Pd2 N1 89.994(5) 3_655 .
N5 Pd3 N5 89.996(6) 2_665 4_565
N5 Pd3 N5 89.996(5) 2_665 3_655
N5 Pd3 N5 179.0(4) 4_565 3_655
N5 Pd3 N5 179.0(4) 2_665 .
N5 Pd3 N5 89.995(6) 4_565 .
N5 Pd3 N5 89.997(6) 3_655 .
N4 Pd4 N4 180.0(5) . 2_665
N4 Pd4 N4 90.001(3) . 4_565
N4 Pd4 N4 90.000(2) 2_665 4_565
N4 Pd4 N4 89.999(2) . 3_655
N4 Pd4 N4 90.000(3) 2_665 3_655
N4 Pd4 N4 180.0(5) 4_565 3_655
C12 N3 C32 122.1(8) . .
C12 N3 C101 117.1(9) . .
C32 N3 C101 120.8(8) . .
C52 N6 C72 123.3(10) . .
C52 N6 C91 119.9(10) . .
C72 N6 C91 116.7(11) . .
F1 B1 F1 110.2(4) . 8_767
F1 B1 F1 108.0(7) . 2_675
F1 B1 F1 110.2(4) 8_767 2_675
F1 B1 F1 110.2(4) . 7_577
F1 B1 F1 108.0(7) 8_767 7_577
F1 B1 F1 110.2(4) 2_675 7_577
F2 B2 F2 106.8(8) 7_676 8_756
F2 B2 F2 110.8(4) 7_676 2_765
F2 B2 F2 110.8(4) 8_756 2_765
F2 B2 F2 110.8(4) 7_676 .
F2 B2 F2 110.8(4) 8_756 .
F2 B2 F2 106.8(8) 2_765 .
F1B_1 B1A_1 F1A_1 118.4(18) . .
F1B_1 B1A_1 F1C_1 108.7(18) . .
F1A_1 B1A_1 F1C_1 110(2) . .
F1B_1 B1A_1 F1D_1 108(2) . .
F1A_1 B1A_1 F1D_1 107.7(18) . .
F1C_1 B1A_1 F1D_1 102.9(18) . .
F1B_2 B1A_2 F1A_2 113.8(16) . .
F1B_2 B1A_2 F1C_2 114(2) . .
F1A_2 B1A_2 F1C_2 105.9(19) . .
F1B_2 B1A_2 F1D_2 109(2) . .
F1A_2 B1A_2 F1D_2 112(2) . .
F1C_2 B1A_2 F1D_2 101.8(17) . .
F1B_3 B1A_3 F1A_3 112.5(17) . .
F1B_3 B1A_3 F1C_3 110(2) . .
F1A_3 B1A_3 F1C_3 107(2) . .
F1B_3 B1A_3 F1D_3 108(2) . .
F1A_3 B1A_3 F1D_3 112(2) . .
F1C_3 B1A_3 F1D_3 108(2) . .
F1D_4 B1A_4 F1C_4 113(2) . .
F1D_4 B1A_4 F1A_4 109.7(18) . .
F1C_4 B1A_4 F1A_4 106(2) . .
F1D_4 B1A_4 F1B_4 106(2) . .
F1C_4 B1A_4 F1B_4 106.4(17) . .
F1A_4 B1A_4 F1B_4 115.1(19) . .
F1C_5 B1A_5 F1D_5 109.7(17) . .
F1C_5 B1A_5 F1A_5 105.2(12) . .
F1D_5 B1A_5 F1A_5 111.2(18) . .
F1C_5 B1A_5 F1B_5 119.9(18) . .
F1D_5 B1A_5 F1B_5 102.9(15) . .
F1A_5 B1A_5 F1B_5 107.9(17) . .
O1 C1 C31 122.6(8) . .
O1 C1 C11 121.3(8) . .
C31 C1 C11 116.0(9) . .
C16 C11 C12 118.8(8) . .
C16 C11 C1 119.4(8) . .
C12 C11 C1 121.8(8) . .
C13 C12 N3 122.6(8) . .
C13 C12 C11 118.7(8) . .
N3 C12 C11 118.7(8) . .
C14 C13 C12 122.7(9) . .
C14 C13 H13 118.6 . .
C12 C13 H13 118.6 . .
C13 C14 C15 120.0(9) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 118.4(8) . .
C16 C15 C17 121.7(8) . .
C14 C15 C17 119.9(9) . .
C15 C16 C11 121.4(8) . .
C15 C16 H16 119.3 . .
C11 C16 H16 119.3 . .
C18 C17 C15 177.3(13) . .
C17 C18 C19 176.2(13) . .
C22 C19 C20 117.5(9) . .
C22 C19 C18 122.6(9) . .
C20 C19 C18 119.7(8) . .
N1 C20 C19 121.5(8) . .
N1 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C19 C22 C21 121.5(10) . .
C19 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C23 C21 C22 118.2(9) . .
C23 C21 H21 120.9 . .
C22 C21 H21 120.9 . .
N1 C23 C21 121.5(9) . .
N1 C23 H23 119.3 . .
C21 C23 H23 119.3 . .
C20 N1 C23 119.8(8) . .
C20 N1 Pd2 119.6(6) . .
C23 N1 Pd2 120.5(6) . .
C36 C31 C32 120.7(8) . .
C36 C31 C1 118.4(8) . .
C32 C31 C1 120.9(9) . .
N3 C32 C31 120.4(8) . .
N3 C32 C33 121.7(9) . .
C31 C32 C33 117.9(9) . .
C34 C33 C32 120.5(9) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C35 122.3(10) . .
C33 C34 H34 118.8 . .
C35 C34 H34 118.8 . .
C36 C35 C34 117.2(9) . .
C36 C35 C37 122.0(9) . .
C34 C35 C37 120.7(9) . .
C35 C36 C31 121.3(9) . .
C35 C36 H36 119.4 . .
C31 C36 H36 119.4 . .
C38 C37 C35 173.8(16) . .
C37 C38 C39 179.0(14) . .
C41 C39 C40 115.8(10) . .
C41 C39 C38 123.8(10) . .
C40 C39 C38 120.5(10) . .
N2 C40 C39 122.9(9) . .
N2 C40 H40 118.6 . .
C39 C40 H40 118.6 . .
C42 C41 C39 123.2(12) . .
C42 C41 H41 118.4 . .
C39 C41 H41 118.4 . .
C41 C42 C43 116.8(11) . .
C41 C42 H42 121.6 . .
C43 C42 H42 121.6 . .
N2 C43 C42 121.8(11) . .
N2 C43 H43 119.1 . .
C42 C43 H43 119.1 . .
C40 N2 C43 119.5(9) . .
C40 N2 Pd1 121.5(7) . .
C43 N2 Pd1 118.8(7) . .
O2 C2 C51 121.4(9) . .
O2 C2 C71 121.9(8) . .
C51 C2 C71 116.7(9) . .
C56 C51 C52 118.9(9) . .
C56 C51 C2 119.5(9) . .
C52 C51 C2 121.7(9) . .
C53 C52 N6 122.3(11) . .
C53 C52 C51 119.2(10) . .
N6 C52 C51 118.3(9) . .
C54 C53 C52 120.6(12) . .
C54 C53 H53 119.7 . .
C52 C53 H53 119.7 . .
C53 C54 C55 122.2(11) . .
C53 C54 H54 118.9 . .
C55 C54 H54 118.9 . .
C56 C55 C54 117.5(10) . .
C56 C55 C57 120.3(11) . .
C54 C55 C57 122.2(11) . .
C55 C56 C51 121.5(11) . .
C55 C56 H56 119.2 . .
C51 C56 H56 119.2 . .
C58 C57 C55 177.5(17) . .
C57 C58 C59 175.2(15) . .
C61 C59 C60 116.2(11) . .
C61 C59 C58 123.6(12) . .
C60 C59 C58 120.0(11) . .
N4 C60 C59 124.4(10) . .
N4 C60 H60 117.8 . .
C59 C60 H60 117.8 . .
C62 C61 C59 121.0(13) . .
C62 C61 H61 119.5 . .
C59 C61 H61 119.5 . .
C61 C62 C63 119.1(12) . .
C61 C62 H62 120.4 . .
C63 C62 H62 120.4 . .
N4 C63 C62 120.7(12) . .
N4 C63 H63 119.7 . .
C62 C63 H63 119.7 . .
C60 N4 C63 118.4(11) . .
C60 N4 Pd4 121.9(7) . .
C63 N4 Pd4 119.5(8) . .
C76 C71 C72 118.5(9) . .
C76 C71 C2 120.4(9) . .
C72 C71 C2 121.1(8) . .
C73 C72 N6 123.2(10) . .
C73 C72 C71 118.2(9) . .
N6 C72 C71 118.5(9) . .
C74 C73 C72 122.4(10) . .
C74 C73 H73 118.8 . .
C72 C73 H73 118.8 . .
C73 C74 C75 120.4(10) . .
C73 C74 H74 119.8 . .
C75 C74 H74 119.8 . .
C76 C75 C74 117.8(9) . .
C76 C75 C77 122.7(10) . .
C74 C75 C77 119.5(9) . .
C75 C76 C71 122.6(9) . .
C75 C76 H76 118.7 . .
C71 C76 H76 118.7 . .
C78 C77 C75 175.6(13) . .
C77 C78 C79 176.0(13) . .
C81 C79 C80 116.4(8) . .
C81 C79 C78 122.9(9) . .
C80 C79 C78 120.5(8) . .
N5 C80 C79 121.9(8) . .
N5 C80 H80 119.1 . .
C79 C80 H80 119.1 . .
C82 C81 C79 121.3(10) . .
C82 C81 H81 119.4 . .
C79 C81 H81 119.4 . .
C81 C82 C83 118.7(9) . .
C81 C82 H82 120.6 . .
C83 C82 H82 120.6 . .
N5 C83 C82 121.0(9) . .
N5 C83 H83 119.5 . .
C82 C83 H83 119.5 . .
C83 N5 C80 120.6(8) . .
C83 N5 Pd3 120.5(6) . .
C80 N5 Pd3 118.9(6) . .
C102 C101 N3 111.4(10) . .
C102 C101 H10A 109.3 . .
N3 C101 H10A 109.3 . .
C102 C101 H10B 109.3 . .
N3 C101 H10B 109.3 . .
H10A C101 H10B 108.0 . .
C101 C102 C103 111.7(12) . .
C101 C102 H10C 109.3 . .
C103 C102 H10C 109.3 . .
C101 C102 H10D 109.3 . .
C103 C102 H10D 109.3 . .
H10C C102 H10D 107.9 . .
C104 C103 C102 112.9(13) . .
C104 C103 H10E 109.0 . .
C102 C103 H10E 109.0 . .
C104 C103 H10F 109.0 . .
C102 C103 H10F 109.0 . .
H10E C103 H10F 107.8 . .
C103 C104 C105 115.7(12) . .
C103 C104 H10G 108.4 . .
C105 C104 H10G 108.4 . .
C103 C104 H10H 108.4 . .
C105 C104 H10H 108.4 . .
H10G C104 H10H 107.4 . .
C106 C105 C104 113.3(12) . .
C106 C105 H10I 108.9 . .
C104 C105 H10I 108.9 . .
C106 C105 H10J 108.9 . .
C104 C105 H10J 108.9 . .
H10I C105 H10J 107.7 . .
C105 C106 H10K 109.5 . .
C105 C106 H10L 109.5 . .
H10K C106 H10L 109.5 . .
C105 C106 H10M 109.5 . .
H10K C106 H10M 109.5 . .
H10L C106 H10M 109.5 . .
N6 C91 C92 110.5(13) . .
N6 C91 H91A 109.5 . .
C92 C91 H91A 109.5 . .
N6 C91 H91B 109.5 . .
C92 C91 H91B 109.5 . .
H91A C91 H91B 108.1 . .
C91 C92 C93 109.6(13) . .
C91 C92 H92A 109.8 . .
C93 C92 H92A 109.8 . .
C91 C92 H92B 109.8 . .
C93 C92 H92B 109.8 . .
H92A C92 H92B 108.2 . .
C94 C93 C92 110.0(15) . .
C94 C93 H93A 109.7 . .
C92 C93 H93A 109.7 . .
C94 C93 H93B 109.7 . .
C92 C93 H93B 109.7 . .
H93A C93 H93B 108.2 . .
C93 C94 C95 113.4(16) . .
C93 C94 H94A 108.9 . .
C95 C94 H94A 108.9 . .
C93 C94 H94B 108.9 . .
C95 C94 H94B 108.9 . .
H94A C94 H94B 107.7 . .
C96 C95 C94 98.5(15) . .
C96 C95 H95A 112.1 . .
C94 C95 H95A 112.1 . .
C96 C95 H95B 112.1 . .
C94 C95 H95B 112.1 . .
H95A C95 H95B 109.7 . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C202_10 C201_10 C206_10 120.0 . .
C202_10 C201_10 H201_10 120.0 . .
C206_10 C201_10 H201_10 120.0 . .
C203_10 C202_10 C201_10 120.0 . .
C203_10 C202_10 H202_10 120.0 . .
C201_10 C202_10 H202_10 120.0 . .
C202_10 C203_10 C204_10 120.0 . .
C202_10 C203_10 H203_10 120.0 . .
C204_10 C203_10 H203_10 120.0 . .
C203_10 C204_10 C205_10 120.0 . .
C203_10 C204_10 H204_10 120.0 . .
C205_10 C204_10 H204_10 120.0 . .
C206_10 C205_10 C204_10 120.0 . .
C206_10 C205_10 H205_10 120.0 . .
C204_10 C205_10 H205_10 120.0 . .
C205_10 C206_10 C201_10 120.0 . .
C205_10 C206_10 H206_10 120.0 . .
C201_10 C206_10 H206_10 120.0 . .
C202_11 C201_11 C206_11 120.0 . .
C202_11 C201_11 H201_11 120.0 . .
C206_11 C201_11 H201_11 120.0 . .
C203_11 C202_11 C201_11 120.0 . .
C203_11 C202_11 H202_11 120.0 . .
C201_11 C202_11 H202_11 120.0 . .
C202_11 C203_11 C204_11 120.0 . .
C202_11 C203_11 H203_11 120.0 . .
C204_11 C203_11 H203_11 120.0 . .
C205_11 C204_11 C203_11 120.0 . .
C205_11 C204_11 H204_11 120.0 . .
C203_11 C204_11 H204_11 120.0 . .
C206_11 C205_11 C204_11 120.0 . .
C206_11 C205_11 H205_11 120.0 . .
C204_11 C205_11 H205_11 120.0 . .
C205_11 C206_11 C201_11 120.0 . .
C205_11 C206_11 H206_11 120.0 . .
C201_11 C206_11 H206_11 120.0 . .
C202_12 C201_12 C206_12 120.0 . .
C202_12 C201_12 H201_12 120.0 . .
C206_12 C201_12 H201_12 120.0 . .
C201_12 C202_12 C203_12 120.0 . .
C201_12 C202_12 H202_12 120.0 . .
C203_12 C202_12 H202_12 120.0 . .
C204_12 C203_12 C202_12 120.0 . .
C204_12 C203_12 H203_12 120.0 . .
C202_12 C203_12 H203_12 120.0 . .
C203_12 C204_12 C205_12 120.0 . .
C203_12 C204_12 H204_12 120.0 . .
C205_12 C204_12 H204_12 120.0 . .
C206_12 C205_12 C204_12 120.0 . .
C206_12 C205_12 H205_12 120.0 . .
C204_12 C205_12 H205_12 120.0 . .
C205_12 C206_12 C201_12 120.0 . .
C205_12 C206_12 H206_12 120.0 . .
C201_12 C206_12 H206_12 120.0 . .
C202_13 C201_13 C206_13 120.0 . .
C202_13 C201_13 H201_13 120.0 . .
C206_13 C201_13 H201_13 120.0 . .
C203_13 C202_13 C201_13 120.0 . .
C203_13 C202_13 H202_13 120.0 . .
C201_13 C202_13 H202_13 120.0 . .
C202_13 C203_13 C204_13 120.0 . .
C202_13 C203_13 H203_13 120.0 . .
C204_13 C203_13 H203_13 120.0 . .
C205_13 C204_13 C203_13 120.0 . .
C205_13 C204_13 H204_13 120.0 . .
C203_13 C204_13 H204_13 120.0 . .
C206_13 C205_13 C204_13 120.0 . .
C206_13 C205_13 H205_13 120.0 . .
C204_13 C205_13 H205_13 120.0 . .
C205_13 C206_13 C201_13 120.0 . .
C205_13 C206_13 H206_13 120.0 . .
C201_13 C206_13 H206_13 120.0 . .
C202_14 C201_14 C206_14 120.0 . .
C202_14 C201_14 H201_14 120.0 . .
C206_14 C201_14 H201_14 120.0 . .
C203_14 C202_14 C201_14 120.0 . .
C203_14 C202_14 H202_14 120.0 . .
C201_14 C202_14 H202_14 120.0 . .
C202_14 C203_14 C204_14 120.0 . .
C202_14 C203_14 H203_14 120.0 . .
C204_14 C203_14 H203_14 120.0 . .
C205_14 C204_14 C203_14 120.0 . .
C205_14 C204_14 H204_14 120.0 . .
C203_14 C204_14 H204_14 120.0 . .
C206_14 C205_14 C204_14 120.0 . .
C206_14 C205_14 H205_14 120.0 . .
C204_14 C205_14 H205_14 120.0 . .
C205_14 C206_14 C201_14 120.0 . .
C205_14 C206_14 H206_14 120.0 . .
C201_14 C206_14 H206_14 120.0 . .
C202_15 C201_15 C206_15 120.0 . .
C202_15 C201_15 H201_15 120.0 . .
C206_15 C201_15 H201_15 120.0 . .
C203_15 C202_15 C201_15 120.0 . .
C203_15 C202_15 H202_15 120.0 . .
C201_15 C202_15 H202_15 120.0 . .
C204_15 C203_15 C202_15 120.0 . .
C204_15 C203_15 H203_15 120.0 . .
C202_15 C203_15 H203_15 120.0 . .
C203_15 C204_15 C205_15 120.0 . .
C203_15 C204_15 H204_15 120.0 . .
C205_15 C204_15 H204_15 120.0 . .
C206_15 C205_15 C204_15 120.0 . .
C206_15 C205_15 H205_15 120.0 . .
C204_15 C205_15 H205_15 120.0 . .
C205_15 C206_15 C201_15 120.0 . .
C205_15 C206_15 H206_15 120.0 . .
C201_15 C206_15 H206_15 120.0 . .
C202_16 C201_16 C206_16 120.0 . .
C202_16 C201_16 H201_16 120.0 . .
C206_16 C201_16 H201_16 120.0 . .
C201_16 C202_16 C203_16 120.0 . .
C201_16 C202_16 H202_16 120.0 . .
C203_16 C202_16 H202_16 120.0 . .
C202_16 C203_16 C204_16 120.0 . .
C202_16 C203_16 H203_16 120.0 . .
C204_16 C203_16 H203_16 120.0 . .
C203_16 C204_16 C205_16 120.0 . .
C203_16 C204_16 H204_16 120.0 . .
C205_16 C204_16 H204_16 120.0 . .
C206_16 C205_16 C204_16 120.0 . .
C206_16 C205_16 H205_16 120.0 . .
C204_16 C205_16 H205_16 120.0 . .
C205_16 C206_16 C201_16 120.0 . .
C205_16 C206_16 H206_16 120.0 . .
C201_16 C206_16 H206_16 120.0 . .
C202_17 C201_17 C206_17 120.0 . .
C202_17 C201_17 H201_17 120.0 . .
C206_17 C201_17 H201_17 120.0 . .
C203_17 C202_17 C201_17 120.0 . .
C203_17 C202_17 H202_17 120.0 . .
C201_17 C202_17 H202_17 120.0 . .
C204_17 C203_17 C202_17 120.0 . .
C204_17 C203_17 H203_17 120.0 . .
C202_17 C203_17 H203_17 120.0 . .
C203_17 C204_17 C205_17 120.0 . .
C203_17 C204_17 H204_17 120.0 . .
C205_17 C204_17 H204_17 120.0 . .
C206_17 C205_17 C204_17 120.0 . .
C206_17 C205_17 H205_17 120.0 . .
C204_17 C205_17 H205_17 120.0 . .
C205_17 C206_17 C201_17 120.0 . .
C205_17 C206_17 H206_17 120.0 . .
C201_17 C206_17 H206_17 120.0 . .
C202_18 C201_18 C206_18 120.0 . .
C202_18 C201_18 H201_18 120.0 . .
C206_18 C201_18 H201_18 120.0 . .
C203_18 C202_18 C201_18 120.0 . .
C203_18 C202_18 H202_18 120.0 . .
C201_18 C202_18 H202_18 120.0 . .
C204_18 C203_18 C202_18 120.0 . .
C204_18 C203_18 H203_18 120.0 . .
C202_18 C203_18 H203_18 120.0 . .
C203_18 C204_18 C205_18 120.0 . .
C203_18 C204_18 H204_18 120.0 . .
C205_18 C204_18 H204_18 120.0 . .
C206_18 C205_18 C204_18 120.0 . .
C206_18 C205_18 H205_18 120.0 . .
C204_18 C205_18 H205_18 120.0 . .
C205_18 C206_18 C201_18 120.0 . .
C205_18 C206_18 H206_18 120.0 . .
C201_18 C206_18 H206_18 120.0 . .
C202_19 C201_19 C206_19 120.0 . .
C202_19 C201_19 H201_19 120.0 . .
C206_19 C201_19 H201_19 120.0 . .
C203_19 C202_19 C201_19 120.0 . .
C203_19 C202_19 H202_19 120.0 . .
C201_19 C202_19 H202_19 120.0 . .
C204_19 C203_19 C202_19 120.0 . .
C204_19 C203_19 H203_19 120.0 . .
C202_19 C203_19 H203_19 120.0 . .
C203_19 C204_19 C205_19 120.0 . .
C203_19 C204_19 H204_19 120.0 . .
C205_19 C204_19 H204_19 120.0 . .
C204_19 C205_19 C206_19 120.0 . .
C204_19 C205_19 H205_19 120.0 . .
C206_19 C205_19 H205_19 120.0 . .
C205_19 C206_19 C201_19 120.0 . .
C205_19 C206_19 H206_19 120.0 . .
C201_19 C206_19 H206_19 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N2 2.026(9) 2_665
Pd1 N2 2.026(9) 4_565
Pd1 N2 2.026(9) 3_655
Pd1 N2 2.026(9) .
Pd2 N1 2.021(8) 2_665
Pd2 N1 2.021(8) 4_565
Pd2 N1 2.021(8) 3_655
Pd2 N1 2.021(8) .
Pd3 N5 2.032(8) 2_665
Pd3 N5 2.032(8) 4_565
Pd3 N5 2.032(8) 3_655
Pd3 N5 2.032(8) .
Pd4 N4 2.014(11) .
Pd4 N4 2.014(11) 2_665
Pd4 N4 2.014(11) 4_565
Pd4 N4 2.014(11) 3_655
N3 C12 1.382(12) .
N3 C32 1.394(13) .
N3 C101 1.520(14) .
N6 C52 1.394(14) .
N6 C72 1.399(13) .
N6 C91 1.481(18) .
B1 F1 1.366(7) .
B1 F1 1.367(7) 8_767
B1 F1 1.367(7) 2_675
B1 F1 1.367(7) 7_577
B2 F2 1.342(7) 7_676
B2 F2 1.342(7) 8_756
B2 F2 1.342(7) 2_765
B2 F2 1.342(7) .
B1A_1 F1B_1 1.349(14) .
B1A_1 F1A_1 1.355(14) .
B1A_1 F1C_1 1.374(14) .
B1A_1 F1D_1 1.377(14) .
B1A_2 F1B_2 1.355(14) .
B1A_2 F1A_2 1.362(14) .
B1A_2 F1C_2 1.374(14) .
B1A_2 F1D_2 1.377(14) .
B1A_3 F1B_3 1.365(14) .
B1A_3 F1A_3 1.366(14) .
B1A_3 F1C_3 1.372(14) .
B1A_3 F1D_3 1.373(14) .
B1A_4 F1D_4 1.365(14) .
B1A_4 F1C_4 1.366(14) .
B1A_4 F1A_4 1.367(14) .
B1A_4 F1B_4 1.374(14) .
B1A_5 F1C_5 1.364(13) .
B1A_5 F1D_5 1.366(13) .
B1A_5 F1A_5 1.372(14) .
B1A_5 F1B_5 1.375(14) .
O1 C1 1.234(11) .
C1 C31 1.448(11) .
C1 C11 1.452(11) .
C11 C16 1.404(10) .
C11 C12 1.417(10) .
C12 C13 1.381(11) .
C13 C14 1.347(11) .
C13 H13 0.9500 .
C14 C15 1.425(11) .
C14 H14 0.9500 .
C15 C16 1.382(11) .
C15 C17 1.437(11) .
C16 H16 0.9500 .
C17 C18 1.193(11) .
C18 C19 1.432(11) .
C19 C22 1.375(11) .
C19 C20 1.400(11) .
C20 N1 1.346(10) .
C20 H20 0.9500 .
C22 C21 1.382(12) .
C22 H22 0.9500 .
C21 C23 1.377(11) .
C21 H21 0.9500 .
C23 N1 1.356(10) .
C23 H23 0.9500 .
C31 C36 1.388(11) .
C31 C32 1.397(11) .
C32 C33 1.411(11) .
C33 C34 1.349(12) .
C33 H33 0.9500 .
C34 C35 1.410(12) .
C34 H34 0.9500 .
C35 C36 1.386(12) .
C35 C37 1.446(12) .
C36 H36 0.9500 .
C37 C38 1.201(12) .
C38 C39 1.430(12) .
C39 C41 1.376(12) .
C39 C40 1.394(12) .
C40 N2 1.328(10) .
C40 H40 0.9500 .
C41 C42 1.370(13) .
C41 H41 0.9500 .
C42 C43 1.386(13) .
C42 H42 0.9500 .
C43 N2 1.351(11) .
C43 H43 0.9500 .
O2 C2 1.241(12) .
C2 C51 1.451(11) .
C2 C71 1.452(11) .
C51 C56 1.394(12) .
C51 C52 1.409(12) .
C52 C53 1.388(12) .
C53 C54 1.339(13) .
C53 H53 0.9500 .
C54 C55 1.407(13) .
C54 H54 0.9500 .
C55 C56 1.380(13) .
C55 C57 1.438(13) .
C56 H56 0.9500 .
C57 C58 1.181(12) .
C58 C59 1.428(13) .
C59 C61 1.373(13) .
C59 C60 1.383(13) .
C60 N4 1.334(11) .
C60 H60 0.9500 .
C61 C62 1.371(14) .
C61 H61 0.9500 .
C62 C63 1.392(14) .
C62 H62 0.9500 .
C63 N4 1.345(12) .
C63 H63 0.9500 .
C71 C76 1.399(11) .
C71 C72 1.415(11) .
C72 C73 1.385(12) .
C73 C74 1.354(11) .
C73 H73 0.9500 .
C74 C75 1.416(12) .
C74 H74 0.9500 .
C75 C76 1.367(12) .
C75 C77 1.434(11) .
C76 H76 0.9500 .
C77 C78 1.198(11) .
C78 C79 1.432(11) .
C79 C81 1.389(11) .
C79 C80 1.394(11) .
C80 N5 1.339(9) .
C80 H80 0.9500 .
C81 C82 1.363(12) .
C81 H81 0.9500 .
C82 C83 1.383(12) .
C82 H82 0.9500 .
C83 N5 1.324(10) .
C83 H83 0.9500 .
C101 C102 1.491(16) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 C103 1.570(16) .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 C104 1.439(16) .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C104 C105 1.524(16) .
C104 H10G 0.9900 .
C104 H10H 0.9900 .
C105 C106 1.456(16) .
C105 H10I 0.9900 .
C105 H10J 0.9900 .
C106 H10K 0.9800 .
C106 H10L 0.9800 .
C106 H10M 0.9800 .
C91 C92 1.500(17) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 C93 1.561(18) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 C94 1.443(19) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C95 1.520(18) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 C96 1.469(19) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C201_10 C202_10 1.3900 .
C201_10 C206_10 1.3900 .
C201_10 H201_10 0.9500 .
C202_10 C203_10 1.3900 .
C202_10 H202_10 0.9500 .
C203_10 C204_10 1.3900 .
C203_10 H203_10 0.9500 .
C204_10 C205_10 1.3900 .
C204_10 H204_10 0.9500 .
C205_10 C206_10 1.3900 .
C205_10 H205_10 0.9500 .
C206_10 H206_10 0.9500 .
C201_11 C202_11 1.3900 .
C201_11 C206_11 1.3900 .
C201_11 H201_11 0.9500 .
C202_11 C203_11 1.3900 .
C202_11 H202_11 0.9500 .
C203_11 C204_11 1.3900 .
C203_11 H203_11 0.9500 .
C204_11 C205_11 1.3900 .
C204_11 H204_11 0.9500 .
C205_11 C206_11 1.3900 .
C205_11 H205_11 0.9500 .
C206_11 H206_11 0.9500 .
C201_12 C202_12 1.3900 .
C201_12 C206_12 1.3900 .
C201_12 H201_12 0.9500 .
C202_12 C203_12 1.3900 .
C202_12 H202_12 0.9500 .
C203_12 C204_12 1.3900 .
C203_12 H203_12 0.9500 .
C204_12 C205_12 1.3900 .
C204_12 H204_12 0.9500 .
C205_12 C206_12 1.3900 .
C205_12 H205_12 0.9500 .
C206_12 H206_12 0.9500 .
C201_13 C202_13 1.3900 .
C201_13 C206_13 1.3900 .
C201_13 H201_13 0.9500 .
C202_13 C203_13 1.3900 .
C202_13 H202_13 0.9500 .
C203_13 C204_13 1.3900 .
C203_13 H203_13 0.9500 .
C204_13 C205_13 1.3900 .
C204_13 H204_13 0.9500 .
C205_13 C206_13 1.3900 .
C205_13 H205_13 0.9500 .
C206_13 H206_13 0.9500 .
C201_14 C202_14 1.3900 .
C201_14 C206_14 1.3900 .
C201_14 H201_14 0.9500 .
C202_14 C203_14 1.3900 .
C202_14 H202_14 0.9500 .
C203_14 C204_14 1.3900 .
C203_14 H203_14 0.9500 .
C204_14 C205_14 1.3900 .
C204_14 H204_14 0.9500 .
C205_14 C206_14 1.3900 .
C205_14 H205_14 0.9500 .
C206_14 H206_14 0.9500 .
C201_15 C202_15 1.3900 .
C201_15 C206_15 1.3900 .
C201_15 H201_15 0.9500 .
C202_15 C203_15 1.3900 .
C202_15 H202_15 0.9500 .
C203_15 C204_15 1.3900 .
C203_15 H203_15 0.9500 .
C204_15 C205_15 1.3900 .
C204_15 H204_15 0.9500 .
C205_15 C206_15 1.3900 .
C205_15 H205_15 0.9500 .
C206_15 H206_15 0.9500 .
C201_16 C202_16 1.3900 .
C201_16 C206_16 1.3900 .
C201_16 H201_16 0.9500 .
C202_16 C203_16 1.3900 .
C202_16 H202_16 0.9500 .
C203_16 C204_16 1.3900 .
C203_16 H203_16 0.9500 .
C204_16 C205_16 1.3900 .
C204_16 H204_16 0.9500 .
C205_16 C206_16 1.3900 .
C205_16 H205_16 0.9500 .
C206_16 H206_16 0.9500 .
C201_17 C202_17 1.3900 .
C201_17 C206_17 1.3900 .
C201_17 H201_17 0.9500 .
C202_17 C203_17 1.3900 .
C202_17 H202_17 0.9500 .
C203_17 C204_17 1.3900 .
C203_17 H203_17 0.9500 .
C204_17 C205_17 1.3900 .
C204_17 H204_17 0.9500 .
C205_17 C206_17 1.3900 .
C205_17 H205_17 0.9500 .
C206_17 H206_17 0.9500 .
C201_18 C202_18 1.3900 .
C201_18 C206_18 1.3900 .
C201_18 H201_18 0.9500 .
C202_18 C203_18 1.3900 .
C202_18 H202_18 0.9500 .
C203_18 C204_18 1.3900 .
C203_18 H203_18 0.9500 .
C204_18 C205_18 1.3900 .
C204_18 H204_18 0.9500 .
C205_18 C206_18 1.3900 .
C205_18 H205_18 0.9500 .
C206_18 H206_18 0.9500 .
C201_19 C202_19 1.3900 .
C201_19 C206_19 1.3900 .
C201_19 H201_19 0.9500 .
C202_19 C203_19 1.3900 .
C202_19 H202_19 0.9500 .
C203_19 C204_19 1.3900 .
C203_19 H203_19 0.9500 .
C204_19 C205_19 1.3900 .
C204_19 H204_19 0.9500 .
C205_19 C206_19 1.3900 .
C205_19 H205_19 0.9500 .
C206_19 H206_19 0.9500 .
