#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/12/4101271.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_4101271
loop_
_publ_author_name
'Kawano, Masaki'
'Kobayashi, Yasuhiro'
'Ozeki, Tomoji'
'Fujita, Makoto'
_publ_contact_author             'Masaki Kawano'
_publ_section_title
;
 Direct crystallographic observation of a coordinatively unsaturated
 transition-metal complex in situ generated within a self-assembled
 cage.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6558
_journal_page_last               6559
_journal_paper_doi               10.1021/ja0609250
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C142.75 H171.5 Mn3.84 N45.5 O97.25 Pd6'
_chemical_formula_weight         4929.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.5401(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.3225(4)
_cell_length_b                   45.7184(6)
_cell_length_c                   46.6645(7)
_cell_measurement_reflns_used    431
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      2
_cell_volume                     51173(2)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  Si
_diffrn_radiation_source         KEK
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68900
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.1104
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            70062
_diffrn_reflns_theta_full        17.20
_diffrn_reflns_theta_max         17.20
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.9228
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             19972
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.330
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3807
_refine_ls_number_reflns         33410
_refine_ls_number_restraints     5524
_refine_ls_restrained_S_all      1.441
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.1125
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3204
_refine_ls_wR_factor_ref         0.3445
_reflns_number_gt                21519
_reflns_number_total             33410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0609250si20060208_045957.cif
_cod_data_source_block           100k_on
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C142.75 H171.50 Mn3.84 N45.50 O97.25 Pd6'
_cod_database_code               4101271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Pd1A Pd 0.85492(8) 0.95126(5) 0.20534(4) 0.0641(7) Uani 1 1 d . . .
Pd2A Pd 0.57655(7) 0.71853(4) 0.10028(4) 0.0480(6) Uani 1 1 d . . .
Pd3A Pd 0.31600(8) 0.93362(5) 0.20150(5) 0.0784(8) Uani 1 1 d . . .
Pd4A Pd 0.65363(7) 0.92377(4) 0.44658(4) 0.0545(6) Uani 1 1 d . . .
Pd5A Pd 0.91743(8) 0.70401(5) 0.35077(4) 0.0725(7) Uani 1 1 d . . .
Pd6A Pd 0.37950(8) 0.68510(5) 0.34434(4) 0.0721(7) Uani 1 1 d . . .
N1A N 0.7825(8) 0.9313(5) 0.1908(4) 0.065(6) Uani 1 1 d U . .
C1A C 0.7791(11) 0.9069(5) 0.1775(5) 0.058(6) Uani 1 1 d U . .
H1AA H 0.8129 0.8984 0.1736 0.069 Uiso 1 1 calc R . .
C2A C 0.7310(10) 0.8918(6) 0.1684(6) 0.069(7) Uani 1 1 d U . .
H2AA H 0.7315 0.8740 0.1580 0.083 Uiso 1 1 calc R . .
C3A C 0.6829(10) 0.9026(6) 0.1744(6) 0.068(7) Uani 1 1 d U . .
C4A C 0.6822(11) 0.9287(6) 0.1877(6) 0.072(7) Uani 1 1 d U . .
H4AA H 0.6483 0.9373 0.1912 0.086 Uiso 1 1 calc R . .
C5A C 0.7344(10) 0.9427(6) 0.1964(5) 0.071(7) Uani 1 1 d U . .
H5AA H 0.7353 0.9608 0.2064 0.085 Uiso 1 1 calc R . .
N2A N 0.5759(8) 0.7612(4) 0.1094(4) 0.053(5) Uani 1 1 d U . .
C6A C 0.5293(10) 0.7750(6) 0.1146(5) 0.056(6) Uani 1 1 d U . .
H6AA H 0.4952 0.7645 0.1110 0.067 Uiso 1 1 calc R . .
C7A C 0.5277(10) 0.8025(6) 0.1245(5) 0.058(6) Uani 1 1 d U . .
H7AA H 0.4931 0.8112 0.1265 0.070 Uiso 1 1 calc R . .
C8A C 0.5777(10) 0.8184(5) 0.1318(5) 0.058(6) Uani 1 1 d U . .
C9A C 0.6274(10) 0.8053(6) 0.1263(6) 0.068(7) Uani 1 1 d U . .
H9AA H 0.6619 0.8155 0.1299 0.081 Uiso 1 1 calc R . .
C10A C 0.6241(10) 0.7769(6) 0.1153(5) 0.063(6) Uani 1 1 d U . .
H10A H 0.6575 0.7679 0.1117 0.076 Uiso 1 1 calc R . .
N3A N 0.3853(8) 0.9189(5) 0.1862(4) 0.069(6) Uani 1 1 d U . .
C11A C 0.4337(11) 0.9334(6) 0.1930(6) 0.072(7) Uani 1 1 d U . .
H11A H 0.4338 0.9514 0.2031 0.086 Uiso 1 1 calc R . .
C12A C 0.4831(11) 0.9234(6) 0.1860(6) 0.071(7) Uani 1 1 d U . .
H12A H 0.5164 0.9344 0.1907 0.085 Uiso 1 1 calc R . .
C13A C 0.4831(11) 0.8961(6) 0.1716(6) 0.071(7) Uani 1 1 d U . .
C14A C 0.4308(10) 0.8815(6) 0.1643(6) 0.075(7) Uani 1 1 d U . .
H14A H 0.4287 0.8635 0.1541 0.089 Uiso 1 1 calc R . .
C15A C 0.3836(11) 0.8933(6) 0.1721(6) 0.072(7) Uani 1 1 d U . .
H15A H 0.3492 0.8832 0.1675 0.087 Uiso 1 1 calc R . .
N4A N 0.8545(8) 0.9286(5) 0.2434(4) 0.057(5) Uani 1 1 d U . .
C16A C 0.8335(9) 0.9412(6) 0.2661(5) 0.059(6) Uani 1 1 d U . .
H16A H 0.8227 0.9612 0.2649 0.070 Uiso 1 1 calc R . .
C17A C 0.8281(10) 0.9259(6) 0.2899(6) 0.068(6) Uani 1 1 d U . .
H17A H 0.8133 0.9349 0.3053 0.082 Uiso 1 1 calc R . .
C18A C 0.8438(9) 0.8971(6) 0.2922(5) 0.054(6) Uani 1 1 d U . .
C19A C 0.8645(9) 0.8847(6) 0.2693(5) 0.059(6) Uani 1 1 d U . .
H19A H 0.8761 0.8648 0.2703 0.071 Uiso 1 1 calc R . .
C20A C 0.8682(10) 0.9006(6) 0.2459(5) 0.059(6) Uani 1 1 d U . .
H20A H 0.8813 0.8914 0.2301 0.071 Uiso 1 1 calc R . .
N5A N 0.7075(8) 0.9085(5) 0.4208(4) 0.057(5) Uani 1 1 d U . .
C21A C 0.7290(10) 0.8819(6) 0.4241(5) 0.060(6) Uani 1 1 d U . .
H21A H 0.7212 0.8704 0.4398 0.072 Uiso 1 1 calc R . .
C22A C 0.7629(9) 0.8699(6) 0.4052(5) 0.058(6) Uani 1 1 d U . .
H22A H 0.7791 0.8510 0.4086 0.070 Uiso 1 1 calc R . .
C23A C 0.7718(10) 0.8868(6) 0.3815(5) 0.057(6) Uani 1 1 d U . .
C24A C 0.7503(10) 0.9133(6) 0.3782(5) 0.062(6) Uani 1 1 d U . .
H24A H 0.7571 0.9249 0.3623 0.075 Uiso 1 1 calc R . .
C25A C 0.7172(10) 0.9252(6) 0.3979(5) 0.063(6) Uani 1 1 d U . .
H25A H 0.7021 0.9443 0.3951 0.076 Uiso 1 1 calc R . .
N6A N 0.9006(8) 0.7469(5) 0.3491(4) 0.067(6) Uani 1 1 d U . .
C26A C 0.9060(10) 0.7646(6) 0.3262(5) 0.065(6) Uani 1 1 d U . .
H26A H 0.9228 0.7563 0.3111 0.078 Uiso 1 1 calc R . .
C27A C 0.8896(10) 0.7930(7) 0.3232(6) 0.075(7) Uani 1 1 d U . .
H27A H 0.8939 0.8035 0.3062 0.090 Uiso 1 1 calc R . .
C28A C 0.8671(10) 0.8062(6) 0.3445(6) 0.069(6) Uani 1 1 d U . .
C29A C 0.8625(11) 0.7872(7) 0.3684(6) 0.087(8) Uani 1 1 d U . .
H29A H 0.8494 0.7954 0.3847 0.105 Uiso 1 1 calc R . .
C30A C 0.8753(11) 0.7585(7) 0.3695(6) 0.081(7) Uani 1 1 d U . .
H30A H 0.8664 0.7467 0.3848 0.097 Uiso 1 1 calc R . .
N7A N 0.5878(7) 0.7105(4) 0.1438(4) 0.049(5) Uani 1 1 d U . .
C31A C 0.6392(9) 0.7119(5) 0.1597(5) 0.049(6) Uani 1 1 d U . .
H31A H 0.6700 0.7151 0.1500 0.059 Uiso 1 1 calc R . .
C32A C 0.6488(9) 0.7089(5) 0.1886(5) 0.055(6) Uani 1 1 d U . .
H32A H 0.6859 0.7103 0.1988 0.066 Uiso 1 1 calc R . .
C33A C 0.6052(9) 0.7037(5) 0.2040(5) 0.049(5) Uani 1 1 d U . .
C34A C 0.5535(9) 0.7018(5) 0.1883(5) 0.055(6) Uani 1 1 d U . .
H34A H 0.5228 0.6973 0.1977 0.066 Uiso 1 1 calc R . .
C35A C 0.5451(9) 0.7064(5) 0.1586(5) 0.048(6) Uani 1 1 d U . .
H35A H 0.5080 0.7065 0.1482 0.058 Uiso 1 1 calc R . .
N8A N 0.8408(8) 0.6989(5) 0.3270(4) 0.074(6) Uani 1 1 d U . .
C36A C 0.7936(11) 0.6942(6) 0.3403(6) 0.078(7) Uani 1 1 d U . .
H36A H 0.7991 0.6910 0.3607 0.094 Uiso 1 1 calc R . .
C37A C 0.7411(11) 0.6940(6) 0.3256(5) 0.077(7) Uani 1 1 d U . .
H37A H 0.7104 0.6923 0.3357 0.093 Uiso 1 1 calc R . .
C38A C 0.7325(10) 0.6964(6) 0.2954(5) 0.067(6) Uani 1 1 d U . .
C39A C 0.7789(11) 0.6997(6) 0.2817(6) 0.080(7) Uani 1 1 d U . .
H39A H 0.7743 0.7015 0.2612 0.096 Uiso 1 1 calc R . .
C40A C 0.8323(10) 0.7001(6) 0.2984(5) 0.071(7) Uani 1 1 d U . .
H40A H 0.8637 0.7013 0.2887 0.085 Uiso 1 1 calc R . .
N9A N 0.4448(8) 0.6844(5) 0.3221(4) 0.064(6) Uani 1 1 d U . .
C41A C 0.4364(11) 0.6862(6) 0.2936(5) 0.072(7) Uani 1 1 d U . .
H41A H 0.3996 0.6852 0.2830 0.087 Uiso 1 1 calc R . .
C42A C 0.4814(10) 0.6896(6) 0.2791(5) 0.071(7) Uani 1 1 d U . .
H42A H 0.4745 0.6920 0.2586 0.085 Uiso 1 1 calc R . .
C43A C 0.5339(10) 0.6895(6) 0.2929(5) 0.060(6) Uani 1 1 d U . .
C44A C 0.5426(10) 0.6862(5) 0.3221(5) 0.066(7) Uani 1 1 d U . .
H44A H 0.5793 0.6857 0.3329 0.080 Uiso 1 1 calc R . .
C45A C 0.4958(11) 0.6835(6) 0.3363(6) 0.074(7) Uani 1 1 d U . .
H45A H 0.5016 0.6808 0.3567 0.088 Uiso 1 1 calc R . .
N10A N 0.3430(8) 0.9103(5) 0.2384(5) 0.073(6) Uani 1 1 d U . .
C46A C 0.3312(11) 0.8824(7) 0.2417(6) 0.076(7) Uani 1 1 d U . .
H46A H 0.3054 0.8734 0.2268 0.091 Uiso 1 1 calc R . .
C47A C 0.3531(9) 0.8657(7) 0.2646(6) 0.075(7) Uani 1 1 d U . .
H47A H 0.3441 0.8456 0.2654 0.090 Uiso 1 1 calc R . .
C48A C 0.3883(10) 0.8787(7) 0.2863(6) 0.081(7) Uani 1 1 d U . .
C49A C 0.4040(11) 0.9078(7) 0.2841(7) 0.090(8) Uani 1 1 d U . .
H49A H 0.4306 0.9168 0.2987 0.108 Uiso 1 1 calc R . .
C50A C 0.3799(11) 0.9227(7) 0.2607(6) 0.083(7) Uani 1 1 d U . .
H50A H 0.3888 0.9428 0.2594 0.100 Uiso 1 1 calc R . .
N11A N 0.3888(8) 0.7288(5) 0.3452(4) 0.070(6) Uani 1 1 d U . .
C51A C 0.4219(11) 0.7433(7) 0.3651(6) 0.087(8) Uani 1 1 d U . .
H51A H 0.4380 0.7327 0.3819 0.104 Uiso 1 1 calc R . .
C52A C 0.4358(11) 0.7718(7) 0.3643(6) 0.084(8) Uani 1 1 d U . .
H52A H 0.4608 0.7802 0.3799 0.101 Uiso 1 1 calc R . .
C53A C 0.4137(11) 0.7890(7) 0.3408(6) 0.081(7) Uani 1 1 d U . .
C54A C 0.3737(11) 0.7744(7) 0.3190(6) 0.085(8) Uani 1 1 d U . .
H54A H 0.3537 0.7851 0.3031 0.102 Uiso 1 1 calc R . .
C55A C 0.3650(11) 0.7448(7) 0.3216(6) 0.082(8) Uani 1 1 d U . .
H55A H 0.3413 0.7351 0.3064 0.098 Uiso 1 1 calc R . .
N12A N 0.5934(8) 0.9022(5) 0.4189(4) 0.069(6) Uani 1 1 d U . .
C56A C 0.5704(11) 0.9171(7) 0.3957(6) 0.088(8) Uani 1 1 d U . .
H56A H 0.5813 0.9368 0.3932 0.105 Uiso 1 1 calc R . .
C57A C 0.5287(13) 0.9036(7) 0.3741(6) 0.103(9) Uani 1 1 d U . .
H57A H 0.5115 0.9140 0.3573 0.124 Uiso 1 1 calc R . .
C58A C 0.5149(11) 0.8744(7) 0.3789(6) 0.086(7) Uani 1 1 d U . .
C59A C 0.5399(10) 0.8598(7) 0.4035(5) 0.080(7) Uani 1 1 d U . .
H59A H 0.5302 0.8402 0.4070 0.097 Uiso 1 1 calc R . .
C60A C 0.5798(10) 0.8745(6) 0.4232(6) 0.070(7) Uani 1 1 d U . .
H60A H 0.5976 0.8646 0.4401 0.084 Uiso 1 1 calc R . .
C61A C 0.6254(11) 0.8868(6) 0.1657(6) 0.075(7) Uani 1 1 d U . .
N61A N 0.6305(9) 0.8605(5) 0.1530(5) 0.074(6) Uani 1 1 d U . .
C62A C 0.5807(11) 0.8471(6) 0.1451(5) 0.064(6) Uani 1 1 d U . .
N62A N 0.5312(8) 0.8585(5) 0.1513(4) 0.071(6) Uani 1 1 d U . .
C63A C 0.5345(11) 0.8835(6) 0.1650(6) 0.073(7) Uani 1 1 d U . .
N63A N 0.5814(8) 0.8999(4) 0.1721(5) 0.069(6) Uani 1 1 d U . .
C64A C 0.8361(9) 0.8785(6) 0.3174(5) 0.056(5) Uani 1 1 d U . .
N64A N 0.8106(7) 0.8917(4) 0.3376(4) 0.059(5) Uani 1 1 d U . .
C65A C 0.8020(9) 0.8741(6) 0.3601(5) 0.058(6) Uani 1 1 d U . .
N65A N 0.8206(7) 0.8456(5) 0.3641(4) 0.060(5) Uani 1 1 d U . .
C66A C 0.8479(9) 0.8360(6) 0.3426(5) 0.059(6) Uani 1 1 d U . .
N66A N 0.8555(8) 0.8509(5) 0.3196(4) 0.058(5) Uani 1 1 d U . .
C67A C 0.6163(10) 0.6996(5) 0.2353(5) 0.057(6) Uani 1 1 d U . .
N67A N 0.6691(8) 0.7004(4) 0.2494(4) 0.059(5) Uani 1 1 d U . .
C68A C 0.6748(10) 0.6964(6) 0.2785(5) 0.067(6) Uani 1 1 d U . .
N68A N 0.6330(8) 0.6928(5) 0.2934(4) 0.070(6) Uani 1 1 d U . .
C69A C 0.5812(11) 0.6919(6) 0.2768(6) 0.068(6) Uani 1 1 d U . .
N69A N 0.5701(8) 0.6952(4) 0.2477(4) 0.061(5) Uani 1 1 d U . .
C70A C 0.4172(12) 0.8600(7) 0.3133(6) 0.083(7) Uani 1 1 d U . .
N70A N 0.4003(9) 0.8332(6) 0.3145(5) 0.082(6) Uani 1 1 d U . .
C71A C 0.4255(11) 0.8196(7) 0.3379(6) 0.079(7) Uani 1 1 d U . .
N71A N 0.4627(8) 0.8316(6) 0.3595(5) 0.082(6) Uani 1 1 d U . .
C72A C 0.4729(12) 0.8592(8) 0.3545(6) 0.081(7) Uani 1 1 d U . .
N72A N 0.4533(9) 0.8756(5) 0.3328(5) 0.085(7) Uani 1 1 d U . .
C1X C 0.8050(16) 0.9906(9) 0.1606(9) 0.152(14) Uiso 1 1 d U . .
H1XA H 0.8044 1.0016 0.1425 0.228 Uiso 1 1 calc R . .
H1XB H 0.8033 1.0043 0.1766 0.228 Uiso 1 1 calc R . .
H1XC H 0.7729 0.9774 0.1585 0.228 Uiso 1 1 calc R . .
C2X C 0.8562(12) 0.9546(6) 0.1416(7) 0.096(9) Uiso 1 1 d U . .
H2XA H 0.8570 0.9663 0.1240 0.144 Uiso 1 1 calc R . .
H2XB H 0.8231 0.9421 0.1387 0.144 Uiso 1 1 calc R . .
H2XC H 0.8898 0.9424 0.1454 0.144 Uiso 1 1 calc R . .
C3X C 0.9069(17) 0.9919(9) 0.1727(9) 0.157(13) Uiso 1 1 d U . .
H3XA H 0.9254 0.9905 0.1554 0.188 Uiso 1 1 calc R . .
H3XB H 0.8958 1.0126 0.1743 0.188 Uiso 1 1 calc R . .
C4X C 0.9453(12) 0.9861(7) 0.1957(7) 0.100(9) Uiso 1 1 d U . .
H4XA H 0.9616 1.0050 0.2032 0.120 Uiso 1 1 calc R . .
H4XB H 0.9755 0.9750 0.1888 0.120 Uiso 1 1 calc R . .
C5X C 0.9717(12) 0.9480(6) 0.2294(6) 0.094(9) Uiso 1 1 d U . .
H5XA H 1.0078 0.9572 0.2365 0.141 Uiso 1 1 calc R . .
H5XB H 0.9752 0.9352 0.2129 0.141 Uiso 1 1 calc R . .
H5XC H 0.9598 0.9365 0.2450 0.141 Uiso 1 1 calc R . .
C6X C 0.9249(13) 0.9903(7) 0.2425(7) 0.111(11) Uiso 1 1 d U . .
H6XA H 0.9606 1.0001 0.2492 0.167 Uiso 1 1 calc R . .
H6XB H 0.9134 0.9797 0.2588 0.167 Uiso 1 1 calc R . .
H6XC H 0.8966 1.0050 0.2353 0.167 Uiso 1 1 calc R . .
C7X C 0.5216(10) 0.6621(5) 0.0931(6) 0.072(8) Uiso 1 1 d U . .
H7XA H 0.5215 0.6412 0.0882 0.108 Uiso 1 1 calc R . .
H7XB H 0.4923 0.6721 0.0797 0.108 Uiso 1 1 calc R . .
H7XC H 0.5147 0.6645 0.1130 0.108 Uiso 1 1 calc R . .
C8X C 0.6207(10) 0.6582(6) 0.1081(6) 0.072(8) Uiso 1 1 d U . .
H8XA H 0.6176 0.6376 0.1021 0.107 Uiso 1 1 calc R . .
H8XB H 0.6163 0.6597 0.1286 0.107 Uiso 1 1 calc R . .
H8XC H 0.6573 0.6658 0.1058 0.107 Uiso 1 1 calc R . .
C9X C 0.5874(10) 0.6733(5) 0.0602(5) 0.061(7) Uiso 1 1 d U . .
H9XA H 0.6275 0.6762 0.0595 0.073 Uiso 1 1 calc R . .
H9XB H 0.5765 0.6537 0.0521 0.073 Uiso 1 1 calc R . .
C10X C 0.5545(10) 0.6958(5) 0.0430(5) 0.063(7) Uiso 1 1 d U . .
H10B H 0.5143 0.6918 0.0423 0.076 Uiso 1 1 calc R . .
H10C H 0.5625 0.6956 0.0229 0.076 Uiso 1 1 calc R . .
C11X C 0.6215(10) 0.7354(5) 0.0489(6) 0.072(8) Uiso 1 1 d U . .
H11B H 0.6171 0.7384 0.0278 0.108 Uiso 1 1 calc R . .
H11C H 0.6510 0.7209 0.0548 0.108 Uiso 1 1 calc R . .
H11D H 0.6316 0.7539 0.0589 0.108 Uiso 1 1 calc R . .
C12X C 0.5264(11) 0.7458(6) 0.0448(6) 0.087(9) Uiso 1 1 d U . .
H12B H 0.5249 0.7476 0.0237 0.130 Uiso 1 1 calc R . .
H12C H 0.5355 0.7649 0.0540 0.130 Uiso 1 1 calc R . .
H12D H 0.4901 0.7393 0.0488 0.130 Uiso 1 1 calc R . .
C13X C 0.2665(14) 0.9369(8) 0.1387(8) 0.124(12) Uiso 1 1 d U . .
H13A H 0.2530 0.9489 0.1216 0.187 Uiso 1 1 calc R . .
H13B H 0.2358 0.9249 0.1434 0.187 Uiso 1 1 calc R . .
H13C H 0.2965 0.9241 0.1345 0.187 Uiso 1 1 calc R . .
C14X C 0.3299(15) 0.9776(8) 0.1572(8) 0.137(13) Uiso 1 1 d U . .
H14B H 0.3147 0.9878 0.1392 0.205 Uiso 1 1 calc R . .
H14C H 0.3637 0.9670 0.1546 0.205 Uiso 1 1 calc R . .
H14D H 0.3390 0.9919 0.1730 0.205 Uiso 1 1 calc R . .
C15X C 0.2421(15) 0.9745(8) 0.1717(8) 0.126(11) Uiso 1 1 d U . .
H15B H 0.2572 0.9932 0.1803 0.151 Uiso 1 1 calc R . .
H15C H 0.2167 0.9793 0.1534 0.151 Uiso 1 1 calc R . .
C16X C 0.2145(17) 0.9627(9) 0.1886(10) 0.157(13) Uiso 1 1 d U . .
H16B H 0.1919 0.9471 0.1777 0.188 Uiso 1 1 calc R . .
H16C H 0.1882 0.9775 0.1939 0.188 Uiso 1 1 calc R . .
C17X C 0.2128(15) 0.9251(8) 0.2272(9) 0.144(14) Uiso 1 1 d U . .
H17B H 0.1806 0.9334 0.2345 0.216 Uiso 1 1 calc R . .
H17C H 0.2356 0.9139 0.2427 0.216 Uiso 1 1 calc R . .
H17D H 0.1998 0.9122 0.2107 0.216 Uiso 1 1 calc R . .
C18X C 0.2628(16) 0.9673(9) 0.2427(9) 0.155(15) Uiso 1 1 d U . .
H18A H 0.2297 0.9742 0.2502 0.233 Uiso 1 1 calc R . .
H18B H 0.2833 0.9842 0.2369 0.233 Uiso 1 1 calc R . .
H18C H 0.2868 0.9563 0.2579 0.233 Uiso 1 1 calc R . .
C19X C 0.7569(12) 0.9254(7) 0.4870(7) 0.104(10) Uiso 1 1 d U . .
H19B H 0.7862 0.9359 0.5000 0.155 Uiso 1 1 calc R . .
H19C H 0.7733 0.9157 0.4717 0.155 Uiso 1 1 calc R . .
H19D H 0.7399 0.9108 0.4981 0.155 Uiso 1 1 calc R . .
C20X C 0.7385(11) 0.9698(6) 0.4597(6) 0.093(9) Uiso 1 1 d U . .
H20B H 0.7667 0.9800 0.4736 0.139 Uiso 1 1 calc R . .
H20C H 0.7085 0.9834 0.4522 0.139 Uiso 1 1 calc R . .
H20D H 0.7556 0.9623 0.4436 0.139 Uiso 1 1 calc R . .
C21X C 0.6887(14) 0.9585(8) 0.4950(8) 0.120(11) Uiso 1 1 d U . .
H21B H 0.7039 0.9488 0.5136 0.144 Uiso 1 1 calc R . .
H21C H 0.7021 0.9789 0.4968 0.144 Uiso 1 1 calc R . .
C22X C 0.6356(13) 0.9598(7) 0.4942(7) 0.102(9) Uiso 1 1 d U . .
H22B H 0.6238 0.9803 0.4899 0.122 Uiso 1 1 calc R . .
H22C H 0.6279 0.9552 0.5139 0.122 Uiso 1 1 calc R . .
C23X C 0.5715(13) 0.9147(7) 0.4855(7) 0.108(10) Uiso 1 1 d U . .
H23A H 0.5456 0.9224 0.4977 0.162 Uiso 1 1 calc R . .
H23B H 0.6001 0.9028 0.4975 0.162 Uiso 1 1 calc R . .
H23C H 0.5510 0.9026 0.4700 0.162 Uiso 1 1 calc R . .
C24X C 0.5564(13) 0.9590(7) 0.4566(7) 0.111(11) Uiso 1 1 d U . .
H24B H 0.5311 0.9655 0.4696 0.167 Uiso 1 1 calc R . .
H24C H 0.5351 0.9483 0.4401 0.167 Uiso 1 1 calc R . .
H24D H 0.5743 0.9760 0.4493 0.167 Uiso 1 1 calc R . .
C25X C 0.8960(13) 0.6420(7) 0.3651(7) 0.117(11) Uiso 1 1 d U . .
H25B H 0.9074 0.6214 0.3651 0.175 Uiso 1 1 calc R . .
H25C H 0.8592 0.6443 0.3531 0.175 Uiso 1 1 calc R . .
H25D H 0.8942 0.6481 0.3851 0.175 Uiso 1 1 calc R . .
C26X C 0.9363(15) 0.6483(8) 0.3240(8) 0.141(13) Uiso 1 1 d U . .
H26B H 0.9451 0.6274 0.3252 0.211 Uiso 1 1 calc R . .
H26C H 0.9644 0.6587 0.3151 0.211 Uiso 1 1 calc R . .
H26D H 0.8994 0.6512 0.3122 0.211 Uiso 1 1 calc R . .
C27X C 0.9904(15) 0.6569(8) 0.3737(8) 0.132(12) Uiso 1 1 d U . .
H27B H 0.9826 0.6528 0.3935 0.158 Uiso 1 1 calc R . .
H27C H 1.0106 0.6399 0.3675 0.158 Uiso 1 1 calc R . .
C28X C 1.0239(15) 0.6804(8) 0.3751(8) 0.132(12) Uiso 1 1 d U . .
H28A H 1.0451 0.6793 0.3587 0.159 Uiso 1 1 calc R . .
H28B H 1.0512 0.6792 0.3933 0.159 Uiso 1 1 calc R . .
C29X C 1.0300(13) 0.7304(7) 0.3602(8) 0.122(11) Uiso 1 1 d U . .
H29B H 1.0672 0.7318 0.3720 0.183 Uiso 1 1 calc R . .
H29C H 1.0127 0.7498 0.3584 0.183 Uiso 1 1 calc R . .
H29D H 1.0333 0.7230 0.3408 0.183 Uiso 1 1 calc R . .
C30X C 0.9922(13) 0.7231(7) 0.4043(7) 0.119(11) Uiso 1 1 d U . .
H30B H 1.0299 0.7252 0.4154 0.178 Uiso 1 1 calc R . .
H30C H 0.9703 0.7100 0.4147 0.178 Uiso 1 1 calc R . .
H30D H 0.9742 0.7424 0.4020 0.178 Uiso 1 1 calc R . .
C31X C 0.4182(14) 0.6260(8) 0.3622(8) 0.133(12) Uiso 1 1 d U . .
H31B H 0.4121 0.6048 0.3614 0.199 Uiso 1 1 calc R . .
H31C H 0.4224 0.6327 0.3823 0.199 Uiso 1 1 calc R . .
H31D H 0.4521 0.6307 0.3543 0.199 Uiso 1 1 calc R . .
C32X C 0.3611(13) 0.6303(7) 0.3139(7) 0.120(11) Uiso 1 1 d U . .
H32B H 0.3565 0.6091 0.3138 0.180 Uiso 1 1 calc R . .
H32C H 0.3939 0.6354 0.3052 0.180 Uiso 1 1 calc R . .
H32D H 0.3279 0.6394 0.3026 0.180 Uiso 1 1 calc R . .
C33X C 0.3150(13) 0.6366(7) 0.3553(7) 0.111(10) Uiso 1 1 d U . .
H33A H 0.2841 0.6361 0.3386 0.134 Uiso 1 1 calc R . .
H33B H 0.3162 0.6173 0.3650 0.134 Uiso 1 1 calc R . .
C34X C 0.3039(14) 0.6574(8) 0.3742(8) 0.112(10) Uiso 1 1 d U . .
H34B H 0.3282 0.6539 0.3931 0.135 Uiso 1 1 calc R . .
H34C H 0.2649 0.6549 0.3773 0.135 Uiso 1 1 calc R . .
C35X C 0.2641(12) 0.6994(6) 0.3491(6) 0.090(9) Uiso 1 1 d U . .
H35B H 0.2325 0.6991 0.3597 0.134 Uiso 1 1 calc R . .
H35C H 0.2541 0.6887 0.3308 0.134 Uiso 1 1 calc R . .
H35D H 0.2733 0.7196 0.3450 0.134 Uiso 1 1 calc R . .
C36X C 0.3233(14) 0.7036(7) 0.3930(8) 0.121(11) Uiso 1 1 d U . .
H36B H 0.2912 0.7033 0.4032 0.182 Uiso 1 1 calc R . .
H36C H 0.3310 0.7238 0.3878 0.182 Uiso 1 1 calc R . .
H36D H 0.3560 0.6956 0.4056 0.182 Uiso 1 1 calc R . .
N1X N 0.8544(10) 0.9743(6) 0.1665(6) 0.105(8) Uani 1 1 d U . .
N2X N 0.9308(8) 0.9704(5) 0.2200(4) 0.069(6) Uani 1 1 d U . .
N3X N 0.5776(7) 0.6751(4) 0.0904(4) 0.047(5) Uani 1 1 d U . .
N4X N 0.5689(7) 0.7247(4) 0.0564(4) 0.054(5) Uani 1 1 d U . .
N5X N 0.2459(11) 0.9487(7) 0.2179(6) 0.123(9) Uani 1 1 d U . .
N6X N 0.2886(10) 0.9569(6) 0.1646(6) 0.111(8) Uani 1 1 d U . .
N7X N 0.7156(7) 0.9456(4) 0.4743(4) 0.055(5) Uani 1 1 d U . .
N8X N 0.5988(8) 0.9398(5) 0.4723(4) 0.073(6) Uani 1 1 d U . .
N9X N 0.9361(10) 0.6599(6) 0.3535(5) 0.103(8) Uani 1 1 d U . .
N10X N 0.9954(10) 0.7103(6) 0.3741(6) 0.110(8) Uani 1 1 d U . .
N11X N 0.3688(9) 0.6413(6) 0.3443(5) 0.092(7) Uani 1 1 d U . .
N12X N 0.3110(8) 0.6858(5) 0.3663(5) 0.078(7) Uani 1 1 d U . .
Pd1B Pd -0.22254(7) 0.58229(4) 0.16794(4) 0.0580(7) Uani 1 1 d . . .
Pd2B Pd 0.32196(7) 0.57981(4) 0.18718(4) 0.0478(6) Uani 1 1 d . . .
Pd3B Pd 0.06613(7) 0.81852(5) 0.25103(4) 0.0589(7) Uani 1 1 d . . .
Pd4B Pd -0.25742(8) 0.81364(5) -0.00201(4) 0.0606(7) Uani 1 1 d . . .
Pd5B Pd 0.28442(8) 0.80565(5) 0.01389(4) 0.0588(7) Uani 1 1 d . . .
Pd6B Pd -0.00825(7) 0.57019(4) -0.06655(4) 0.0499(6) Uani 1 1 d . . .
N1B N -0.1463(8) 0.6009(5) 0.1800(4) 0.058(5) Uani 1 1 d U . .
C1B C -0.0991(10) 0.5873(6) 0.1766(5) 0.067(7) Uani 1 1 d U . .
H1BA H -0.1013 0.5679 0.1695 0.080 Uiso 1 1 calc R . .
C2B C -0.0463(10) 0.6006(6) 0.1832(5) 0.064(6) Uani 1 1 d U . .
H2BA H -0.0135 0.5903 0.1808 0.077 Uiso 1 1 calc R . .
C3B C -0.0436(9) 0.6289(6) 0.1933(5) 0.058(6) Uani 1 1 d U . .
C4B C -0.0953(9) 0.6437(6) 0.1950(5) 0.063(7) Uani 1 1 d U . .
H4BA H -0.0952 0.6635 0.2010 0.076 Uiso 1 1 calc R . .
C5B C -0.1430(10) 0.6293(6) 0.1883(5) 0.063(7) Uani 1 1 d U . .
H5BA H -0.1766 0.6395 0.1894 0.076 Uiso 1 1 calc R . .
N2B N 0.2531(7) 0.5994(4) 0.1974(4) 0.047(5) Uani 1 1 d U . .
C6B C 0.2533(10) 0.6276(5) 0.2042(5) 0.051(6) Uani 1 1 d U . .
H6BA H 0.2878 0.6377 0.2070 0.062 Uiso 1 1 calc R . .
C7B C 0.2067(9) 0.6427(6) 0.2075(5) 0.058(6) Uani 1 1 d U . .
H7BA H 0.2090 0.6629 0.2125 0.069 Uiso 1 1 calc R . .
C8B C 0.1562(10) 0.6287(6) 0.2036(5) 0.063(6) Uani 1 1 d U . .
C9B C 0.1549(10) 0.5993(6) 0.1965(6) 0.070(7) Uani 1 1 d U . .
H9BA H 0.1203 0.5891 0.1938 0.084 Uiso 1 1 calc R . .
C10B C 0.2035(9) 0.5844(6) 0.1932(5) 0.060(6) Uani 1 1 d U . .
H10D H 0.2023 0.5642 0.1883 0.072 Uiso 1 1 calc R . .
N3B N 0.0643(7) 0.7752(4) 0.2414(4) 0.057(5) Uani 1 1 d U . .
C11B C 0.0170(10) 0.7614(6) 0.2333(5) 0.055(6) Uani 1 1 d U . .
H11E H -0.0169 0.7717 0.2334 0.066 Uiso 1 1 calc R . .
C12B C 0.0141(10) 0.7320(6) 0.2244(5) 0.063(6) Uani 1 1 d U . .
H12E H -0.0213 0.7231 0.2187 0.076 Uiso 1 1 calc R . .
C13B C 0.0616(10) 0.7159(6) 0.2236(5) 0.057(6) Uani 1 1 d U . .
C14B C 0.1111(10) 0.7307(6) 0.2325(5) 0.064(6) Uani 1 1 d U . .
H14E H 0.1452 0.7204 0.2328 0.077 Uiso 1 1 calc R . .
C15B C 0.1131(10) 0.7592(6) 0.2406(5) 0.068(7) Uani 1 1 d U . .
H15D H 0.1482 0.7685 0.2458 0.082 Uiso 1 1 calc R . .
N4B N -0.2216(7) 0.6007(4) 0.1281(4) 0.051(5) Uani 1 1 d U . .
C16B C -0.2365(9) 0.6291(6) 0.1223(5) 0.056(6) Uani 1 1 d U . .
H16C H -0.2536 0.6396 0.1360 0.067 Uiso 1 1 calc R . .
C17B C -0.2277(8) 0.6429(6) 0.0977(5) 0.056(6) Uani 1 1 d U . .
H17E H -0.2374 0.6629 0.0946 0.067 Uiso 1 1 calc R . .
C18B C -0.2047(8) 0.6276(6) 0.0775(5) 0.051(5) Uani 1 1 d U . .
C19B C -0.1895(9) 0.5990(6) 0.0826(5) 0.060(6) Uani 1 1 d U . .
H19E H -0.1732 0.5883 0.0687 0.072 Uiso 1 1 calc R . .
C20B C -0.1981(8) 0.5854(6) 0.1087(5) 0.053(6) Uani 1 1 d U . .
H20E H -0.1874 0.5657 0.1125 0.064 Uiso 1 1 calc R . .
N5B N -0.2427(7) 0.7700(4) 0.0040(4) 0.054(5) Uani 1 1 d U . .
C21B C -0.2203(10) 0.7536(6) -0.0145(6) 0.063(7) Uani 1 1 d U . .
H21C H -0.2157 0.7624 -0.0325 0.076 Uiso 1 1 calc R . .
C22B C -0.2039(10) 0.7264(6) -0.0104(5) 0.062(6) Uani 1 1 d U . .
H22C H -0.1863 0.7168 -0.0245 0.074 Uiso 1 1 calc R . .
C23B C -0.2122(9) 0.7113(5) 0.0148(5) 0.052(5) Uani 1 1 d U . .
C24B C -0.2372(9) 0.7283(5) 0.0344(5) 0.058(6) Uani 1 1 d U . .
H24E H -0.2445 0.7197 0.0519 0.070 Uiso 1 1 calc R . .
C25B C -0.2514(9) 0.7571(5) 0.0286(5) 0.056(6) Uani 1 1 d U . .
H25E H -0.2676 0.7681 0.0423 0.067 Uiso 1 1 calc R . .
N6B N -0.0608(7) 0.5920(4) -0.0446(4) 0.048(5) Uani 1 1 d U . .
C26B C -0.0718(9) 0.5811(5) -0.0199(5) 0.052(6) Uani 1 1 d U . .
H26E H -0.0583 0.5621 -0.0142 0.062 Uiso 1 1 calc R . .
C27B C -0.1023(10) 0.5962(5) -0.0017(5) 0.062(6) Uani 1 1 d U . .
H27C H -0.1091 0.5875 0.0158 0.074 Uiso 1 1 calc R . .
C28B C -0.1222(9) 0.6235(5) -0.0092(5) 0.051(6) Uani 1 1 d U . .
C29B C -0.1121(9) 0.6349(5) -0.0352(5) 0.053(6) Uani 1 1 d U . .
H29E H -0.1254 0.6538 -0.0415 0.064 Uiso 1 1 calc R . .
C30B C -0.0812(9) 0.6177(5) -0.0522(5) 0.053(6) Uani 1 1 d U . .
H30E H -0.0750 0.6254 -0.0703 0.063 Uiso 1 1 calc R . .
N7B N 0.2976(7) 0.5959(4) 0.1466(4) 0.042(5) Uani 1 1 d U . .
C31B C 0.2634(9) 0.5811(5) 0.1265(5) 0.049(6) Uani 1 1 d U . .
H31E H 0.2543 0.5614 0.1302 0.059 Uiso 1 1 calc R . .
C32B C 0.2401(9) 0.5943(5) 0.0996(5) 0.054(6) Uani 1 1 d U . .
H32E H 0.2154 0.5836 0.0855 0.065 Uiso 1 1 calc R . .
C33B C 0.2533(9) 0.6218(5) 0.0943(5) 0.052(6) Uani 1 1 d U . .
C34B C 0.2901(9) 0.6366(5) 0.1136(5) 0.054(6) Uani 1 1 d U . .
H34D H 0.3012 0.6559 0.1095 0.065 Uiso 1 1 calc R . .
C35B C 0.3117(9) 0.6227(5) 0.1402(5) 0.056(6) Uani 1 1 d U . .
H35E H 0.3374 0.6332 0.1540 0.067 Uiso 1 1 calc R . .
N8B N 0.0563(7) 0.5905(4) -0.0402(4) 0.050(5) Uani 1 1 d U . .
C36B C 0.0716(10) 0.6162(6) -0.0458(5) 0.062(7) Uani 1 1 d U . .
H36E H 0.0564 0.6249 -0.0639 0.074 Uiso 1 1 calc R . .
C37B C 0.1119(10) 0.6328(6) -0.0253(5) 0.067(7) Uani 1 1 d U . .
H37B H 0.1236 0.6518 -0.0297 0.080 Uiso 1 1 calc R . .
C38B C 0.1322(9) 0.6193(6) 0.0010(5) 0.058(6) Uani 1 1 d U . .
C39B C 0.1163(9) 0.5913(5) 0.0066(5) 0.062(7) Uani 1 1 d U . .
H39B H 0.1317 0.5820 0.0244 0.075 Uiso 1 1 calc R . .
C40B C 0.0765(10) 0.5761(6) -0.0143(6) 0.062(7) Uiso 1 1 d U . .
H40B H 0.0644 0.5570 -0.0106 0.074 Uiso 1 1 calc R . .
N9B N 0.2682(8) 0.7630(4) 0.0208(4) 0.060(5) Uani 1 1 d U . .
C41B C 0.2909(10) 0.7488(6) 0.0459(6) 0.065(7) Uani 1 1 d U . .
H41B H 0.3169 0.7588 0.0600 0.078 Uiso 1 1 calc R . .
C42B C 0.2765(10) 0.7206(6) 0.0507(5) 0.062(7) Uani 1 1 d U . .
H42B H 0.2931 0.7111 0.0681 0.075 Uiso 1 1 calc R . .
C43B C 0.2394(10) 0.7061(5) 0.0315(5) 0.058(6) Uani 1 1 d U . .
C44B C 0.2135(11) 0.7204(6) 0.0057(5) 0.073(7) Uani 1 1 d U . .
H44B H 0.1861 0.7106 -0.0078 0.087 Uiso 1 1 calc R . .
C45B C 0.2280(11) 0.7478(6) 0.0006(6) 0.068(7) Uani 1 1 d U . .
H45B H 0.2112 0.7573 -0.0167 0.082 Uiso 1 1 calc R . .
N10B N 0.2156(7) 0.8154(4) 0.0332(4) 0.056(5) Uani 1 1 d U . .
C46B C 0.1663(10) 0.8159(5) 0.0178(5) 0.060(6) Uani 1 1 d U . .
H46B H 0.1629 0.8140 -0.0027 0.072 Uiso 1 1 calc R . .
C47B C 0.1188(10) 0.8191(5) 0.0297(5) 0.060(6) Uani 1 1 d U . .
H47C H 0.0833 0.8189 0.0177 0.072 Uiso 1 1 calc R . .
C48B C 0.1234(10) 0.8226(6) 0.0604(5) 0.063(6) Uani 1 1 d U . .
C49B C 0.1769(10) 0.8230(6) 0.0752(5) 0.070(7) Uani 1 1 d U . .
H49B H 0.1830 0.8259 0.0957 0.083 Uiso 1 1 calc R . .
C50B C 0.2217(10) 0.8195(6) 0.0615(5) 0.066(7) Uani 1 1 d U . .
H50B H 0.2581 0.8199 0.0726 0.079 Uiso 1 1 calc R . .
N11B N -0.1804(8) 0.8209(4) 0.0215(5) 0.067(6) Uani 1 1 d U . .
C51B C -0.1739(11) 0.8218(6) 0.0508(6) 0.082(8) Uani 1 1 d U . .
H51B H -0.2057 0.8205 0.0601 0.098 Uiso 1 1 calc R . .
C52B C -0.1224(10) 0.8247(6) 0.0673(6) 0.076(7) Uani 1 1 d U . .
H52B H -0.1190 0.8270 0.0877 0.091 Uiso 1 1 calc R . .
C53B C -0.0747(10) 0.8243(6) 0.0544(5) 0.068(6) Uani 1 1 d U . .
C54B C -0.0831(10) 0.8217(5) 0.0239(5) 0.064(7) Uani 1 1 d U . .
H54C H -0.0520 0.8206 0.0141 0.077 Uiso 1 1 calc R . .
C55B C -0.1336(10) 0.8208(6) 0.0091(6) 0.065(7) Uani 1 1 d U . .
H55B H -0.1379 0.8200 -0.0115 0.078 Uiso 1 1 calc R . .
N12B N 0.0572(8) 0.8262(4) 0.2077(4) 0.059(5) Uani 1 1 d U . .
C56B C 0.1019(10) 0.8266(6) 0.1946(5) 0.069(7) Uani 1 1 d U . .
H56B H 0.1380 0.8264 0.2060 0.083 Uiso 1 1 calc R . .
C57B C 0.0967(9) 0.8273(6) 0.1646(5) 0.062(6) Uani 1 1 d U . .
H57B H 0.1290 0.8268 0.1556 0.074 Uiso 1 1 calc R . .
C58B C 0.0449(9) 0.8287(5) 0.1479(5) 0.056(6) Uani 1 1 d U . .
C59B C -0.0009(10) 0.8291(5) 0.1610(5) 0.062(6) Uani 1 1 d U . .
H59B H -0.0374 0.8303 0.1499 0.075 Uiso 1 1 calc R . .
C60B C 0.0078(10) 0.8277(6) 0.1915(5) 0.065(7) Uani 1 1 d U . .
H60B H -0.0239 0.8279 0.2009 0.077 Uiso 1 1 calc R . .
C61B C 0.0098(10) 0.6460(6) 0.1997(5) 0.055(6) Uani 1 1 d U . .
N61B N 0.0556(8) 0.6301(4) 0.1981(4) 0.057(5) Uani 1 1 d U . .
C62B C 0.1034(10) 0.6451(6) 0.2049(5) 0.054(6) Uani 1 1 d U . .
N62B N 0.1087(8) 0.6732(5) 0.2142(4) 0.061(5) Uani 1 1 d U . .
C63B C 0.0591(10) 0.6868(6) 0.2142(5) 0.053(6) Uani 1 1 d U . .
N63B N 0.0095(8) 0.6737(5) 0.2074(4) 0.055(5) Uani 1 1 d U . .
C64B C -0.1911(9) 0.6420(6) 0.0507(5) 0.052(5) Uani 1 1 d U . .
N64B N -0.2064(7) 0.6690(4) 0.0454(4) 0.051(5) Uani 1 1 d U . .
C65B C -0.1963(9) 0.6806(6) 0.0209(5) 0.052(5) Uani 1 1 d U . .
N65B N -0.1685(7) 0.6676(4) 0.0022(4) 0.056(5) Uani 1 1 d U . .
C66B C -0.1527(9) 0.6394(6) 0.0098(5) 0.055(6) Uani 1 1 d U . .
N66B N -0.1653(7) 0.6258(4) 0.0330(4) 0.053(5) Uani 1 1 d U . .
C67B C 0.2280(9) 0.6364(6) 0.0660(5) 0.052(6) Uani 1 1 d U . .
N67B N 0.1936(7) 0.6202(4) 0.0472(4) 0.058(5) Uani 1 1 d U . .
C68B C 0.1732(10) 0.6357(6) 0.0227(5) 0.058(6) Uani 1 1 d U . .
N68B N 0.1854(7) 0.6623(4) 0.0162(4) 0.054(5) Uani 1 1 d U . .
C69B C 0.2202(10) 0.6752(6) 0.0368(6) 0.059(6) Uani 1 1 d U . .
N69B N 0.2453(8) 0.6627(5) 0.0619(4) 0.061(5) Uani 1 1 d U . .
C70B C 0.0740(10) 0.8254(6) 0.0742(5) 0.063(6) Uani 1 1 d U . .
N70B N 0.0262(8) 0.8233(5) 0.0578(4) 0.065(5) Uani 1 1 d U . .
C71B C -0.0194(10) 0.8252(6) 0.0719(5) 0.063(6) Uani 1 1 d U . .
N71B N -0.0139(8) 0.8270(4) 0.1010(4) 0.064(5) Uani 1 1 d U . .
C72B C 0.0379(11) 0.8279(6) 0.1152(5) 0.060(6) Uani 1 1 d U . .
N72B N 0.0829(8) 0.8268(5) 0.1033(4) 0.067(6) Uani 1 1 d U . .
C1Y C -0.2280(13) 0.5863(7) 0.2303(7) 0.109(11) Uiso 1 1 d U . .
H1YA H -0.2276 0.5768 0.2491 0.164 Uiso 1 1 calc R . .
H1YB H -0.2631 0.5969 0.2247 0.164 Uiso 1 1 calc R . .
H1YC H -0.1967 0.6001 0.2317 0.164 Uiso 1 1 calc R . .
C2Y C -0.1726(13) 0.5463(7) 0.2167(7) 0.121(12) Uiso 1 1 d U . .
H2YA H -0.1733 0.5377 0.2359 0.181 Uiso 1 1 calc R . .
H2YB H -0.1394 0.5586 0.2175 0.181 Uiso 1 1 calc R . .
H2YC H -0.1717 0.5306 0.2025 0.181 Uiso 1 1 calc R . .
C3Y C -0.2698(13) 0.5454(7) 0.2056(7) 0.104(10) Uiso 1 1 d U . .
H3YA H -0.2812 0.5432 0.2249 0.125 Uiso 1 1 calc R . .
H3YB H -0.2595 0.5258 0.1992 0.125 Uiso 1 1 calc R . .
C4Y C -0.3172(13) 0.5566(7) 0.1849(7) 0.108(10) Uiso 1 1 d U . .
H4YA H -0.3329 0.5740 0.1932 0.129 Uiso 1 1 calc R . .
H4YB H -0.3467 0.5415 0.1813 0.129 Uiso 1 1 calc R . .
C5Y C -0.2994(11) 0.5390(6) 0.1382(6) 0.083(9) Uiso 1 1 d U . .
H5YA H -0.3372 0.5310 0.1340 0.125 Uiso 1 1 calc R . .
H5YB H -0.2740 0.5242 0.1481 0.125 Uiso 1 1 calc R . .
H5YC H -0.2873 0.5447 0.1200 0.125 Uiso 1 1 calc R . .
C6Y C -0.3406(11) 0.5859(6) 0.1421(6) 0.082(9) Uiso 1 1 d U . .
H6YA H -0.3771 0.5764 0.1374 0.123 Uiso 1 1 calc R . .
H6YB H -0.3289 0.5928 0.1241 0.123 Uiso 1 1 calc R . .
H6YC H -0.3431 0.6026 0.1550 0.123 Uiso 1 1 calc R . .
C7Y C 0.3122(11) 0.5413(6) 0.2354(6) 0.092(9) Uiso 1 1 d U . .
H7YA H 0.3251 0.5347 0.2554 0.138 Uiso 1 1 calc R . .
H7YB H 0.3140 0.5250 0.2219 0.138 Uiso 1 1 calc R . .
H7YC H 0.2737 0.5483 0.2335 0.138 Uiso 1 1 calc R . .
C8Y C 0.3500(11) 0.5858(6) 0.2501(6) 0.092(9) Uiso 1 1 d U . .
H8YA H 0.3627 0.5770 0.2693 0.137 Uiso 1 1 calc R . .
H8YB H 0.3132 0.5946 0.2498 0.137 Uiso 1 1 calc R . .
H8YC H 0.3765 0.6008 0.2464 0.137 Uiso 1 1 calc R . .
C9Y C 0.4072(12) 0.5537(7) 0.2282(7) 0.099(9) Uiso 1 1 d U . .
H9YA H 0.4327 0.5707 0.2311 0.118 Uiso 1 1 calc R . .
H9YB H 0.4187 0.5397 0.2443 0.118 Uiso 1 1 calc R . .
C10Y C 0.4112(11) 0.5403(6) 0.2021(6) 0.072(8) Uiso 1 1 d U . .
H10E H 0.3883 0.5223 0.2000 0.087 Uiso 1 1 calc R . .
H10F H 0.4505 0.5347 0.2019 0.087 Uiso 1 1 calc R . .
C11Y C 0.3786(11) 0.5427(6) 0.1494(6) 0.085(9) Uiso 1 1 d U . .
H11F H 0.4128 0.5335 0.1452 0.128 Uiso 1 1 calc R . .
H11G H 0.3632 0.5556 0.1332 0.128 Uiso 1 1 calc R . .
H11H H 0.3512 0.5275 0.1518 0.128 Uiso 1 1 calc R . .
C12Y C 0.4341(9) 0.5821(5) 0.1726(5) 0.059(7) Uiso 1 1 d U . .
H12F H 0.4672 0.5720 0.1681 0.089 Uiso 1 1 calc R . .
H12G H 0.4443 0.5936 0.1904 0.089 Uiso 1 1 calc R . .
H12H H 0.4191 0.5951 0.1565 0.089 Uiso 1 1 calc R . .
C13Y C 0.0071(12) 0.8745(6) 0.2543(7) 0.098(10) Uiso 1 1 d U . .
H13D H 0.0076 0.8951 0.2599 0.147 Uiso 1 1 calc R . .
H13E H -0.0175 0.8636 0.2651 0.147 Uiso 1 1 calc R . .
H13F H -0.0066 0.8726 0.2334 0.147 Uiso 1 1 calc R . .
C14Y C 0.1031(12) 0.8800(7) 0.2467(7) 0.104(10) Uiso 1 1 d U . .
H14F H 0.1016 0.9006 0.2522 0.156 Uiso 1 1 calc R . .
H14G H 0.0932 0.8782 0.2255 0.156 Uiso 1 1 calc R . .
H14H H 0.1410 0.8725 0.2529 0.156 Uiso 1 1 calc R . .
C15Y C 0.0808(12) 0.8628(7) 0.2936(7) 0.095(9) Uiso 1 1 d U . .
H15E H 0.1219 0.8616 0.2981 0.114 Uiso 1 1 calc R . .
H15F H 0.0695 0.8816 0.3014 0.114 Uiso 1 1 calc R . .
C16Y C 0.0579(12) 0.8396(6) 0.3078(7) 0.091(9) Uiso 1 1 d U . .
H16D H 0.0168 0.8416 0.3052 0.110 Uiso 1 1 calc R . .
H16E H 0.0728 0.8400 0.3288 0.110 Uiso 1 1 calc R . .
C17Y C 0.1321(12) 0.8042(7) 0.3066(7) 0.102(10) Uiso 1 1 d U . .
H17F H 0.1356 0.8003 0.3275 0.153 Uiso 1 1 calc R . .
H17G H 0.1555 0.8210 0.3035 0.153 Uiso 1 1 calc R . .
H17H H 0.1443 0.7870 0.2968 0.153 Uiso 1 1 calc R . .
C18Y C 0.0397(12) 0.7875(6) 0.3034(6) 0.091(9) Uiso 1 1 d U . .
H18D H 0.0470 0.7858 0.3246 0.137 Uiso 1 1 calc R . .
H18E H 0.0491 0.7691 0.2947 0.137 Uiso 1 1 calc R . .
H18F H 0.0001 0.7919 0.2969 0.137 Uiso 1 1 calc R . .
C19Y C -0.2778(12) 0.8723(6) 0.0168(7) 0.094(9) Uiso 1 1 d U . .
H19F H -0.2859 0.8929 0.0122 0.141 Uiso 1 1 calc R . .
H19G H -0.2427 0.8707 0.0305 0.141 Uiso 1 1 calc R . .
H19H H -0.3081 0.8638 0.0256 0.141 Uiso 1 1 calc R . .
C20Y C -0.2283(13) 0.8717(7) -0.0218(7) 0.114(11) Uiso 1 1 d U . .
H20F H -0.2383 0.8923 -0.0257 0.171 Uiso 1 1 calc R . .
H20G H -0.2239 0.8620 -0.0400 0.171 Uiso 1 1 calc R . .
H20H H -0.1930 0.8706 -0.0081 0.171 Uiso 1 1 calc R . .
C21Y C -0.3207(15) 0.8600(8) -0.0288(8) 0.129(11) Uiso 1 1 d U . .
H21D H -0.3108 0.8607 -0.0485 0.154 Uiso 1 1 calc R . .
H21E H -0.3384 0.8789 -0.0253 0.154 Uiso 1 1 calc R . .
C22Y C -0.3606(13) 0.8368(7) -0.0277(7) 0.114(10) Uiso 1 1 d U . .
H22D H -0.3893 0.8379 -0.0454 0.136 Uiso 1 1 calc R . .
H22E H -0.3794 0.8400 -0.0107 0.136 Uiso 1 1 calc R . .
C23Y C -0.3306(14) 0.7946(8) -0.0533(8) 0.125(12) Uiso 1 1 d U . .
H23D H -0.3680 0.7914 -0.0644 0.187 Uiso 1 1 calc R . .
H23E H -0.3108 0.7759 -0.0506 0.187 Uiso 1 1 calc R . .
H23F H -0.3101 0.8081 -0.0640 0.187 Uiso 1 1 calc R . .
C24Y C -0.3697(12) 0.7885(7) -0.0110(7) 0.104(10) Uiso 1 1 d U . .
H24F H -0.4063 0.7863 -0.0232 0.155 Uiso 1 1 calc R . .
H24G H -0.3741 0.7975 0.0075 0.155 Uiso 1 1 calc R . .
H24H H -0.3522 0.7693 -0.0074 0.155 Uiso 1 1 calc R . .
C25Y C 0.3949(12) 0.7794(6) 0.0139(6) 0.095(10) Uiso 1 1 d U . .
H25F H 0.4256 0.7747 0.0035 0.143 Uiso 1 1 calc R . .
H25G H 0.3793 0.7613 0.0204 0.143 Uiso 1 1 calc R . .
H25H H 0.4089 0.7916 0.0308 0.143 Uiso 1 1 calc R . .
C26Y C 0.3330(14) 0.7775(8) -0.0320(8) 0.128(12) Uiso 1 1 d U . .
H26F H 0.3651 0.7727 -0.0413 0.192 Uiso 1 1 calc R . .
H26G H 0.3059 0.7887 -0.0455 0.192 Uiso 1 1 calc R . .
H26H H 0.3156 0.7593 -0.0267 0.192 Uiso 1 1 calc R . .
C27Y C 0.3734(16) 0.8222(9) -0.0142(9) 0.145(12) Uiso 1 1 d U . .
H27D H 0.4141 0.8224 -0.0072 0.174 Uiso 1 1 calc R . .
H27E H 0.3679 0.8223 -0.0357 0.174 Uiso 1 1 calc R . .
C28Y C 0.3532(17) 0.8460(9) -0.0061(9) 0.155(13) Uiso 1 1 d U . .
H28C H 0.3481 0.8590 -0.0233 0.186 Uiso 1 1 calc R . .
H28D H 0.3831 0.8549 0.0082 0.186 Uiso 1 1 calc R . .
C29Y C 0.2551(15) 0.8626(8) -0.0103(8) 0.140(13) Uiso 1 1 d U . .
H29F H 0.2644 0.8830 -0.0139 0.210 Uiso 1 1 calc R . .
H29G H 0.2232 0.8621 0.0001 0.210 Uiso 1 1 calc R . .
H29H H 0.2454 0.8523 -0.0289 0.210 Uiso 1 1 calc R . .
C30Y C 0.3174(13) 0.8655(7) 0.0330(8) 0.116(11) Uiso 1 1 d U . .
H30F H 0.3252 0.8858 0.0280 0.174 Uiso 1 1 calc R . .
H30G H 0.3509 0.8569 0.0444 0.174 Uiso 1 1 calc R . .
H30H H 0.2870 0.8653 0.0443 0.174 Uiso 1 1 calc R . .
C31Y C -0.0940(13) 0.5687(7) -0.1141(7) 0.114(11) Uiso 1 1 d U . .
H31F H -0.1248 0.5592 -0.1270 0.170 Uiso 1 1 calc R . .
H31G H -0.0655 0.5747 -0.1255 0.170 Uiso 1 1 calc R . .
H31H H -0.1081 0.5859 -0.1052 0.170 Uiso 1 1 calc R . .
C32Y C -0.1097(13) 0.5341(7) -0.0764(7) 0.110(11) Uiso 1 1 d U . .
H32F H -0.1390 0.5245 -0.0901 0.166 Uiso 1 1 calc R . .
H32G H -0.1265 0.5484 -0.0648 0.166 Uiso 1 1 calc R . .
H32H H -0.0893 0.5194 -0.0635 0.166 Uiso 1 1 calc R . .
C33Y C -0.0444(12) 0.5267(7) -0.1076(7) 0.098(9) Uiso 1 1 d U . .
H33C H -0.0424 0.5084 -0.0961 0.117 Uiso 1 1 calc R . .
H33D H -0.0682 0.5228 -0.1266 0.117 Uiso 1 1 calc R . .
C34Y C 0.0096(11) 0.5338(7) -0.1125(7) 0.092(9) Uiso 1 1 d U . .
H34F H 0.0064 0.5472 -0.1293 0.111 Uiso 1 1 calc R . .
H34G H 0.0281 0.5157 -0.1176 0.111 Uiso 1 1 calc R . .
C35Y C 0.0745(10) 0.5260(6) -0.0710(6) 0.071(8) Uiso 1 1 d U . .
H35F H 0.0987 0.5155 -0.0823 0.106 Uiso 1 1 calc R . .
H35G H 0.0489 0.5122 -0.0640 0.106 Uiso 1 1 calc R . .
H35H H 0.0974 0.5356 -0.0544 0.106 Uiso 1 1 calc R . .
C36Y C 0.0869(13) 0.5663(7) -0.0992(7) 0.112(11) Uiso 1 1 d U . .
H36F H 0.1107 0.5543 -0.1095 0.168 Uiso 1 1 calc R . .
H36G H 0.1098 0.5759 -0.0826 0.168 Uiso 1 1 calc R . .
H36H H 0.0680 0.5812 -0.1124 0.168 Uiso 1 1 calc R . .
N1Y N -0.2225(8) 0.5641(5) 0.2082(5) 0.077(7) Uani 1 1 d U . .
N2Y N -0.2990(8) 0.5645(5) 0.1568(5) 0.080(7) Uani 1 1 d U . .
N3Y N 0.3464(8) 0.5641(4) 0.2287(4) 0.062(6) Uani 1 1 d U . .
N4Y N 0.3917(7) 0.5604(4) 0.1769(4) 0.048(5) Uani 1 1 d U . .
N5Y N 0.0629(9) 0.8627(5) 0.2609(4) 0.077(6) Uani 1 1 d U . .
N6Y N 0.0733(8) 0.8108(5) 0.2946(4) 0.075(6) Uani 1 1 d U . .
N7Y N -0.2730(9) 0.8569(5) -0.0089(5) 0.086(7) Uani 1 1 d U . .
N8Y N -0.3351(8) 0.8068(5) -0.0257(5) 0.081(7) Uani 1 1 d U . .
N9Y N 0.3520(10) 0.7951(5) -0.0052(5) 0.091(7) Uani 1 1 d U . .
N10Y N 0.3014(9) 0.8488(5) 0.0067(5) 0.092(7) Uani 1 1 d U . .
N11Y N 0.0439(7) 0.5471(4) -0.0885(4) 0.054(5) Uani 1 1 d U . .
N12Y N -0.0708(7) 0.5491(4) -0.0925(4) 0.055(5) Uani 1 1 d U . .
C10G C 0.1165(12) 0.5472(7) 0.1274(7) 0.136(13) Uiso 1 1 d DU A 2
H10A H 0.1214 0.5262 0.1311 0.204 Uiso 1 1 calc R A 2
H10B H 0.1177 0.5575 0.1459 0.204 Uiso 1 1 calc R A 2
H10C H 0.1464 0.5544 0.1176 0.204 Uiso 1 1 calc R A 2
C11G C 0.0617(12) 0.5525(6) 0.1087(7) 0.121(11) Uiso 1 1 d DU A 2
C12G C 0.0074(11) 0.5527(6) 0.1179(7) 0.123(11) Uiso 1 1 d DU A 2
H12A H -0.0010 0.5523 0.1382 0.148 Uiso 1 1 calc R A 2
C13G C -0.0310(12) 0.5527(6) 0.0914(7) 0.147(13) Uiso 1 1 d DU A 2
H13A H -0.0726 0.5527 0.0893 0.176 Uiso 1 1 calc R A 2
C14G C -0.0002(13) 0.5511(6) 0.0692(7) 0.152(14) Uiso 1 1 d DU A 2
H14A H -0.0190 0.5522 0.0485 0.182 Uiso 1 1 calc R A 2
C15G C 0.0616(12) 0.5511(6) 0.0765(6) 0.139(12) Uiso 1 1 d DU A 2
H15A H 0.0919 0.5494 0.0646 0.166 Uiso 1 1 calc R A 2
Mn1G Mn 0.0197(2) 0.58902(12) 0.09292(13) 0.1238(19) Uani 1 1 d D A 2
C16G C 0.0756(11) 0.6092(7) 0.1125(7) 0.138(14) Uiso 1 1 d D A 2
O16G O 0.1127(11) 0.6241(6) 0.1246(6) 0.180(11) Uiso 1 1 d D A 2
C17G C -0.0320(12) 0.6111(7) 0.1057(8) 0.150(15) Uiso 1 1 d D A 2
O17G O -0.0665(10) 0.6252(5) 0.1130(6) 0.156(9) Uiso 1 1 d D A 2
C18G C 0.0178(14) 0.6104(7) 0.0606(6) 0.148(14) Uiso 1 1 d D A 2
O18G O 0.0157(10) 0.6215(5) 0.0377(5) 0.152(9) Uiso 1 1 d D A 2
C20G C -0.072(3) 0.7679(10) 0.1500(14) 0.44(5) Uiso 1 1 d DU B 2
H20A H -0.1002 0.7754 0.1606 0.658 Uiso 1 1 calc R B 2
H20B H -0.0631 0.7826 0.1362 0.658 Uiso 1 1 calc R B 2
H20C H -0.0377 0.7634 0.1639 0.658 Uiso 1 1 calc R B 2
C21G C -0.0922(16) 0.7410(8) 0.1343(9) 0.26(2) Uiso 1 1 d DU B 2
C22G C -0.0866(16) 0.7123(9) 0.1488(7) 0.23(2) Uiso 1 1 d DU B 2
H22A H -0.0676 0.7073 0.1689 0.271 Uiso 1 1 calc R B 2
C23G C -0.1183(12) 0.6938(7) 0.1275(8) 0.143(13) Uiso 1 1 d DU B 2
H23A H -0.1249 0.6724 0.1296 0.171 Uiso 1 1 calc R B 2
C24G C -0.1396(12) 0.7113(9) 0.1037(9) 0.212(19) Uiso 1 1 d DU B 2
H24A H -0.1603 0.7020 0.0856 0.254 Uiso 1 1 calc R B 2
C25G C -0.1244(14) 0.7430(8) 0.1036(9) 0.197(18) Uiso 1 1 d DU B 2
H25A H -0.1355 0.7596 0.0899 0.237 Uiso 1 1 calc R B 2
Mn2G Mn -0.0541(3) 0.71271(17) 0.11037(16) 0.165(3) Uani 1 1 d D B 2
C26G C -0.0067(17) 0.7382(9) 0.0982(10) 0.23(2) Uiso 1 1 d D B 2
O26G O 0.0226(13) 0.7560(7) 0.0895(8) 0.226(14) Uiso 1 1 d D B 2
C27G C 0.0024(12) 0.6927(7) 0.1311(7) 0.130(13) Uiso 1 1 d D B 2
O27G O 0.0392(9) 0.6784(5) 0.1418(6) 0.145(9) Uiso 1 1 d D B 2
C28G C -0.0609(16) 0.6907(7) 0.0782(6) 0.154(15) Uiso 1 1 d D B 2
O28G O -0.0683(10) 0.6745(5) 0.0578(5) 0.150(9) Uiso 1 1 d D B 2
C30G C 0.291(4) 0.718(2) 0.194(2) 0.71(8) Uiso 1 1 d DU C 2
H30A H 0.3275 0.7250 0.2040 1.066 Uiso 1 1 calc R C 2
H30B H 0.2965 0.6984 0.1856 1.066 Uiso 1 1 calc R C 2
H30C H 0.2662 0.7155 0.2085 1.066 Uiso 1 1 calc R C 2
C31G C 0.267(2) 0.7383(15) 0.1713(14) 0.60(4) Uiso 1 1 d DU C 2
C32G C 0.235(3) 0.7642(19) 0.1768(16) 0.60(4) Uiso 1 1 d DU C 2
H32A H 0.2218 0.7702 0.1952 0.726 Uiso 1 1 calc R C 2
C33G C 0.230(3) 0.7796(9) 0.150(2) 0.60(4) Uiso 1 1 d DU C 2
H33A H 0.2113 0.7989 0.1450 0.726 Uiso 1 1 calc R C 2
C34G C 0.259(3) 0.763(2) 0.1319(17) 0.60(4) Uiso 1 1 d DU C 2
H34A H 0.2582 0.7695 0.1113 0.726 Uiso 1 1 calc R C 2
C35G C 0.2839(18) 0.735(2) 0.142(2) 0.60(4) Uiso 1 1 d DU C 2
H35A H 0.3071 0.7199 0.1333 0.726 Uiso 1 1 calc R C 2
Mn3G Mn 0.1937(8) 0.7390(4) 0.1427(5) 0.392(10) Uani 1 1 d D C 2
C36G C 0.1264(19) 0.7476(14) 0.1518(17) 0.32(4) Uiso 1 1 d D C 2
O36G O 0.0820(16) 0.7479(14) 0.1568(14) 0.39(3) Uiso 1 1 d D C 2
C38G C 0.178(2) 0.7006(6) 0.1399(8) 0.27(3) Uiso 1 1 d D C 2
O38G O 0.185(3) 0.6762(7) 0.1360(12) 0.45(4) Uiso 1 1 d D C 2
C40H C 0.086(6) 0.7707(18) -0.028(2) 0.39(5) Uiso 0.56(7) 1 d PDU D 2
H40C H 0.1261 0.7701 -0.0286 0.581 Uiso 0.56(7) 1 calc PR D 2
H40G H 0.0776 0.7868 -0.0159 0.581 Uiso 0.56(7) 1 calc PR D 2
H40H H 0.0659 0.7737 -0.0482 0.581 Uiso 0.56(7) 1 calc PR D 2
C40G C 0.034(4) 0.6909(19) 0.0382(15) 0.39(5) Uiso 0.44(7) 1 d PDU D 2
H40D H 0.0701 0.6848 0.0487 0.581 Uiso 1 1 calc R D 2
H40E H 0.0108 0.6736 0.0323 0.581 Uiso 1 1 calc R D 2
H40F H 0.0150 0.7031 0.0510 0.581 Uiso 1 1 calc R D 2
C41G C 0.0411(19) 0.7078(11) 0.0122(11) 0.33(3) Uiso 1 1 d DU D 2
C42G C 0.0645(15) 0.7375(12) 0.0133(10) 0.32(3) Uiso 1 1 d DU D 2
H42G H 0.0746 0.7500 0.0295 0.379 Uiso 1 1 calc R D 2
C43G C 0.0680(15) 0.7427(12) -0.0169(12) 0.31(3) Uiso 1 1 d DU D 2
C44G C 0.0493(18) 0.7175(12) -0.0322(10) 0.31(3) Uiso 1 1 d DU D 2
H44G H 0.0502 0.7162 -0.0525 0.374 Uiso 1 1 calc R D 2
C45G C 0.028(2) 0.6924(8) -0.0166(14) 0.31(3) Uiso 1 1 d DU D 2
H45G H 0.0121 0.6739 -0.0225 0.374 Uiso 1 1 calc R D 2
Mn4G Mn -0.0131(6) 0.7353(3) -0.0127(3) 0.293(6) Uani 1 1 d D D 2
C46G C -0.0369(18) 0.7709(7) -0.0258(9) 0.27(3) Uiso 1 1 d D D 2
O46G O -0.054(3) 0.7939(10) -0.0351(14) 0.50(5) Uiso 1 1 d D D 2
C47G C -0.066(2) 0.7182(6) -0.0387(9) 0.50(8) Uiso 1 1 d D D 2
O47G O -0.0989(16) 0.7071(8) -0.0561(9) 0.30(2) Uiso 1 1 d D D 2
C48G C -0.0560(13) 0.7364(10) 0.0155(6) 0.29(3) Uiso 1 1 d D D 2
O48G O -0.0890(15) 0.7467(11) 0.0292(9) 0.33(2) Uiso 1 1 d D D 2
O1F O 0.109(3) 0.6771(15) 0.0709(15) 0.35(3) Uiso 1 1 d D E 1
C1F C 0.086(5) 0.693(2) 0.084(2) 0.42(7) Uiso 1 1 d D E 1
O2F O 0.543(3) 0.8333(16) 0.2958(14) 0.32(4) Uiso 0.90(8) 1 d PD F 1
C2F C 0.566(7) 0.812(3) 0.303(4) 0.59(17) Uiso 0.90(8) 1 d PD F 1
C50G C 0.5207(17) 0.9711(12) 0.2645(12) 0.19(2) Uiso 0.694(7) 1 d PDU G 2
H50A H 0.5205 0.9770 0.2443 0.284 Uiso 0.694(7) 1 calc PR G 2
H50B H 0.5052 0.9869 0.2749 0.284 Uiso 0.694(7) 1 calc PR G 2
H50C H 0.4981 0.9534 0.2649 0.284 Uiso 0.694(7) 1 calc PR G 2
C51G C 0.5787(17) 0.9650(9) 0.2786(10) 0.20(2) Uiso 0.694(7) 1 d PDU G 2
C52G C 0.6261(18) 0.9678(8) 0.2629(10) 0.21(2) Uiso 0.694(7) 1 d PDU G 2
H52G H 0.6258 0.9717 0.2418 0.249 Uiso 0.694(7) 1 calc PR G 2
C53G C 0.6728(17) 0.9655(8) 0.2861(13) 0.191(19) Uiso 0.694(7) 1 d PDU G 2
H53G H 0.7131 0.9669 0.2843 0.229 Uiso 0.694(7) 1 calc PR G 2
C54G C 0.651(2) 0.9626(10) 0.3118(10) 0.186(19) Uiso 0.694(7) 1 d PDU G 2
H54G H 0.6774 0.9587 0.3304 0.223 Uiso 0.694(7) 1 calc PR G 2
C55G C 0.590(2) 0.9601(11) 0.3111(9) 0.23(2) Uiso 0.694(7) 1 d PDU G 2
H55G H 0.5660 0.9584 0.3264 0.279 Uiso 0.694(7) 1 calc PR G 2
Mn5G Mn 0.6261(8) 0.9283(4) 0.2840(3) 0.178(5) Uani 0.694(7) 1 d PGD G 2
C56G C 0.5716(9) 0.9084(6) 0.2646(5) 0.22(2) Uiso 0.694(7) 1 d PGDU G 2
O56G O 0.5294(11) 0.8978(10) 0.2518(8) 0.28(3) Uiso 0.694(7) 1 d PGD G 2
C57G C 0.6338(12) 0.9045(6) 0.3142(4) 0.23(2) Uiso 0.694(7) 1 d PGDU G 2
O57G O 0.6402(18) 0.8898(9) 0.3343(6) 0.30(3) Uiso 0.694(7) 1 d PGD G 2
C58G C 0.6699(9) 0.9069(6) 0.2651(5) 0.25(3) Uiso 0.694(7) 1 d PGDU G 2
O58G O 0.7065(13) 0.8977(9) 0.2556(7) 0.186(16) Uiso 0.694(7) 1 d PGD G 2
C50M C 0.684(5) 0.960(2) 0.257(2) 0.19(2) Uiso 0.306(7) 1 d PDU G 3
H50D H 0.6878 0.9804 0.2512 0.284 Uiso 0.306(7) 1 calc PR G 3
H50E H 0.6645 0.9490 0.2399 0.284 Uiso 0.306(7) 1 calc PR G 3
H50F H 0.7208 0.9514 0.2630 0.284 Uiso 0.306(7) 1 calc PR G 3
C51M C 0.651(3) 0.9583(14) 0.2807(16) 0.205(16) Uiso 0.306(7) 1 d PDU G 3
C52M C 0.590(3) 0.9601(18) 0.277(2) 0.205(16) Uiso 0.306(7) 1 d PDU G 3
H52M H 0.5626 0.9622 0.2588 0.246 Uiso 0.306(7) 1 calc PR G 3
C53M C 0.580(4) 0.9598(18) 0.307(3) 0.205(16) Uiso 0.306(7) 1 d PDU G 3
H53M H 0.5429 0.9611 0.3131 0.246 Uiso 0.306(7) 1 calc PR G 3
C54M C 0.632(5) 0.9589(17) 0.3245(17) 0.205(16) Uiso 0.306(7) 1 d PDU G 3
H54M H 0.6342 0.9569 0.3461 0.246 Uiso 0.306(7) 1 calc PR G 3
C55M C 0.683(4) 0.957(2) 0.3112(18) 0.205(16) Uiso 0.306(7) 1 d PDU G 3
H55M H 0.7240 0.9563 0.3193 0.246 Uiso 0.306(7) 1 calc PR G 3
Mn5M Mn 0.621(2) 0.9223(10) 0.2984(9) 0.178(5) Uani 0.306(7) 1 d PGD G 3
C56M C 0.670(2) 0.9038(17) 0.2830(12) 0.22(2) Uiso 0.306(7) 1 d PGDU G 3
O56M O 0.706(3) 0.895(2) 0.2705(18) 0.28(3) Uiso 0.306(7) 1 d PGD G 3
C57M C 0.565(2) 0.9025(16) 0.2782(12) 0.23(2) Uiso 0.306(7) 1 d PGDU G 3
O57M O 0.527(3) 0.890(2) 0.2655(18) 0.30(3) Uiso 0.306(7) 1 d PGD G 3
C58M C 0.633(2) 0.8955(13) 0.3265(10) 0.25(3) Uiso 0.306(7) 1 d PGDU G 3
O58M O 0.635(4) 0.8826(18) 0.3474(13) 0.186(16) Uiso 0.306(7) 1 d PGD G 3
C60G C 0.629(2) 0.8245(11) 0.3397(14) 0.28(3) Uiso 1 1 d DU H 2
H60A H 0.5943 0.8341 0.3308 0.423 Uiso 1 1 calc R H 2
H60B H 0.6494 0.8179 0.3244 0.423 Uiso 1 1 calc R H 2
H60C H 0.6520 0.8383 0.3525 0.423 Uiso 1 1 calc R H 2
C61G C 0.616(2) 0.7988(10) 0.3568(12) 0.53(3) Uiso 1 1 d DU H 2
C62G C 0.599(2) 0.7699(12) 0.3448(13) 0.53(3) Uiso 1 1 d DU H 2
H62A H 0.5925 0.7636 0.3240 0.638 Uiso 1 1 calc R H 2
C63G C 0.5921(17) 0.7532(13) 0.3702(19) 0.53(3) Uiso 1 1 d DU H 2
H63A H 0.5802 0.7323 0.3706 0.638 Uiso 1 1 calc R H 2
C64G C 0.602(2) 0.7724(16) 0.3938(15) 0.53(3) Uiso 1 1 d DU H 2
H64A H 0.6024 0.7649 0.4139 0.638 Uiso 1 1 calc R H 2
C65G C 0.620(3) 0.8031(13) 0.3893(13) 0.53(3) Uiso 1 1 d DU H 2
H65A H 0.6286 0.8204 0.4024 0.638 Uiso 1 1 calc R H 2
Mn6G Mn 0.6724(8) 0.7685(6) 0.3748(4) 0.522(16) Uani 1 1 d GDU H 2
C67G C 0.7253(10) 0.7826(6) 0.4021(4) 0.47(5) Uiso 1 1 d GDU H 2
O67G O 0.7588(14) 0.7928(10) 0.4196(6) 0.342(18) Uiso 1 1 d GD H 2
C68G C 0.7180(10) 0.7662(6) 0.3485(5) 0.47(5) Uiso 1 1 d GDU H 2
O68G O 0.7412(14) 0.7704(10) 0.3297(6) 0.342(18) Uiso 1 1 d GD H 2
C70G C 0.712(3) 0.7881(16) 0.1869(9) 0.27(3) Uiso 0.694(7) 1 d PDU G 2
H70A H 0.7416 0.7844 0.1754 0.412 Uiso 0.694(7) 1 calc PR G 2
H70B H 0.6907 0.8054 0.1792 0.412 Uiso 0.694(7) 1 calc PR G 2
H70C H 0.6873 0.7711 0.1858 0.412 Uiso 0.694(7) 1 calc PR G 2
C71G C 0.737(2) 0.7934(11) 0.2176(9) 0.237(16) Uiso 0.694(7) 1 d PDU G 2
C72G C 0.762(2) 0.8214(11) 0.2284(12) 0.237(16) Uiso 0.694(7) 1 d PDU G 2
H72A H 0.7640 0.8402 0.2178 0.284 Uiso 0.694(7) 1 calc PR G 2
C73G C 0.7858(13) 0.8136(14) 0.2577(12) 0.237(16) Uiso 0.694(7) 1 d PDU G 2
H73A H 0.8075 0.8270 0.2724 0.284 Uiso 0.694(7) 1 calc PR G 2
C74G C 0.7748(19) 0.7843(14) 0.2620(11) 0.237(16) Uiso 0.694(7) 1 d PDU G 2
H74A H 0.7851 0.7753 0.2817 0.284 Uiso 0.694(7) 1 calc PR G 2
C75G C 0.741(2) 0.7675(9) 0.2380(12) 0.237(16) Uiso 0.694(7) 1 d PDU G 2
H75A H 0.7292 0.7466 0.2356 0.284 Uiso 0.694(7) 1 calc PR G 2
Mn7G Mn 0.7013(4) 0.8073(2) 0.2515(2) 0.165(4) Uani 0.694(7) 1 d PGD G 2
C76G C 0.6550(9) 0.7838(4) 0.2639(4) 0.18(2) Uiso 0.694(7) 1 d PGDU G 2
O76G O 0.6250(15) 0.7648(7) 0.2697(6) 0.177(17) Uiso 0.694(7) 1 d PGD G 2
C77G C 0.6473(9) 0.8303(4) 0.2342(4) 0.26(3) Uiso 0.694(7) 1 d PGDU G 2
O77G O 0.6136(14) 0.8457(6) 0.2225(6) 0.246(17) Uiso 0.694(7) 1 d PGD G 2
C78G C 0.7045(7) 0.8248(4) 0.2861(3) 0.19(2) Uiso 0.694(7) 1 d PGD G 2
O78G O 0.7164(11) 0.8390(5) 0.3061(4) 0.139(11) Uiso 0.694(7) 1 d PGD G 2
C70M C 0.785(4) 0.776(3) 0.266(2) 0.27(3) Uiso 0.306(7) 1 d PDU G 3
H70D H 0.8253 0.7754 0.2670 0.412 Uiso 0.306(7) 1 calc PR G 3
H70E H 0.7714 0.7556 0.2678 0.412 Uiso 0.306(7) 1 calc PR G 3
H70F H 0.7745 0.7880 0.2812 0.412 Uiso 0.306(7) 1 calc PR G 3
C71M C 0.7589(18) 0.7875(18) 0.2371(17) 0.238(18) Uiso 0.306(7) 1 d PDU G 3
C72M C 0.752(2) 0.8187(16) 0.230(3) 0.238(18) Uiso 0.306(7) 1 d PDU G 3
H72B H 0.7618 0.8359 0.2435 0.286 Uiso 0.306(7) 1 calc PR G 3
C73M C 0.732(3) 0.8184(19) 0.200(2) 0.238(18) Uiso 0.306(7) 1 d PDU G 3
H73B H 0.7226 0.8359 0.1869 0.286 Uiso 0.306(7) 1 calc PR G 3
C74M C 0.729(3) 0.789(2) 0.1909(15) 0.238(18) Uiso 0.306(7) 1 d PDU G 3
H74B H 0.7120 0.7843 0.1704 0.286 Uiso 0.306(7) 1 calc PR G 3
C75M C 0.743(2) 0.7656(16) 0.213(2) 0.238(18) Uiso 0.306(7) 1 d PDU G 3
H75B H 0.7447 0.7438 0.2115 0.286 Uiso 0.306(7) 1 calc PR G 3
Mn7M Mn 0.6774(8) 0.7962(5) 0.2213(6) 0.165(4) Uani 0.306(7) 1 d PGD G 3
C76M C 0.6222(14) 0.7803(9) 0.1982(7) 0.18(2) Uiso 0.306(7) 1 d PGD G 3
O76M O 0.588(2) 0.7697(14) 0.1793(11) 0.177(17) Uiso 0.306(7) 1 d PGD G 3
C77M C 0.6394(19) 0.8283(7) 0.2250(11) 0.26(3) Uiso 0.306(7) 1 d PGDU G 3
O77M O 0.616(3) 0.8496(11) 0.2280(17) 0.246(17) Uiso 0.306(7) 1 d PGD G 3
C78M C 0.650(2) 0.7778(11) 0.2497(7) 0.19(2) Uiso 0.306(7) 1 d PGDU G 3
O78M O 0.644(3) 0.7680(16) 0.2713(9) 0.139(11) Uiso 0.306(7) 1 d PGD G 3
C80H C 0.410(5) 0.759(3) 0.1500(16) 0.57(7) Uiso 0.66(3) 1 d PDU G 2
H80A H 0.4110 0.7776 0.1390 0.853 Uiso 0.66(3) 1 calc PR G 2
H80B H 0.3823 0.7462 0.1396 0.853 Uiso 0.66(3) 1 calc PR G 2
H80C H 0.4470 0.7501 0.1524 0.853 Uiso 0.66(3) 1 calc PR G 2
C80G C 0.423(6) 0.7163(9) 0.205(4) 0.57(7) Uiso 0.34(2) 1 d PDU G 2
H80D H 0.3980 0.7043 0.1909 0.853 Uiso 0.34(2) 1 calc PR G 2
H80E H 0.4244 0.7082 0.2245 0.853 Uiso 0.34(2) 1 calc PR G 2
H80F H 0.4602 0.7164 0.1998 0.853 Uiso 0.34(2) 1 calc PR G 2
C81G C 0.401(3) 0.7468(12) 0.2043(18) 0.54(5) Uiso 0.694(7) 1 d PDU G 2
C82G C 0.396(3) 0.7661(17) 0.1790(12) 0.54(5) Uiso 0.694(7) 1 d PDU G 2
C83G C 0.373(2) 0.7923(17) 0.189(2) 0.54(5) Uiso 0.694(7) 1 d PDU G 2
H83A H 0.3628 0.8106 0.1780 0.650 Uiso 0.694(7) 1 calc PR G 2
C84G C 0.3659(18) 0.787(2) 0.218(2) 0.54(5) Uiso 0.694(7) 1 d PDU G 2
H84A H 0.3530 0.8032 0.2297 0.650 Uiso 0.694(7) 1 calc PR G 2
C85G C 0.384(4) 0.758(3) 0.2317(18) 0.54(5) Uiso 0.694(7) 1 d PDU G 2
H85G H 0.3811 0.7495 0.2510 0.650 Uiso 0.694(7) 1 calc PR G 2
Mn8G Mn 0.4486(9) 0.7833(4) 0.2146(4) 0.306(10) Uani 0.694(7) 1 d PD G 2
C86G C 0.459(2) 0.8211(6) 0.2233(9) 0.20(3) Uiso 0.694(7) 1 d PD G 2
O86G O 0.471(3) 0.8453(7) 0.2311(11) 0.32(3) Uiso 0.694(7) 1 d PD G 2
C87G C 0.5134(17) 0.7802(7) 0.2011(10) 0.29(5) Uiso 0.694(7) 1 d PD G 2
O87G O 0.5571(15) 0.7775(9) 0.1946(11) 0.25(2) Uiso 0.694(7) 1 d PD G 2
C88G C 0.4774(17) 0.7712(8) 0.2501(7) 0.29(5) Uiso 0.694(7) 1 d PD G 2
O88G O 0.497(3) 0.7632(12) 0.2738(7) 0.49(7) Uiso 0.694(7) 1 d PD G 2
N9N N 0.3830(18) 0.6686(13) 0.2097(10) 0.058(19) Uiso 0.34(2) 1 d PD G 2
O91N O 0.349(2) 0.6791(14) 0.1886(11) 0.13(3) Uiso 0.34(2) 1 d PD G 2
O92N O 0.4312(18) 0.6701(15) 0.2072(12) 0.13(3) Uiso 0.34(2) 1 d PD G 2
O93N O 0.364(2) 0.6690(15) 0.2318(10) 0.13(3) Uiso 0.34(2) 1 d PD G 2
O9N O 0.292(2) 0.6888(13) 0.2727(12) 0.082(19) Uiso 0.34(2) 1 d P G 2
N9 N 0.289(3) 0.699(2) 0.2590(13) 0.38(3) Uiso 0.66(3) 1 d PD G 1
O91 O 0.315(3) 0.694(2) 0.2384(16) 0.38(3) Uiso 0.66(3) 1 d PD G 1
O92 O 0.311(4) 0.693(2) 0.2831(14) 0.38(3) Uiso 0.66(3) 1 d PD G 1
O93 O 0.239(3) 0.703(2) 0.2522(19) 0.38(3) Uiso 0.66(3) 1 d PD G 1
O9 O 0.3935(16) 0.6466(10) 0.2092(9) 0.147(15) Uiso 0.66(3) 1 d P G 1
N1N N 0.8995(13) 0.8103(6) 0.2345(6) 0.133(12) Uani 1 1 d DU . .
O11N O 0.8877(13) 0.8353(5) 0.2236(6) 0.170(10) Uani 1 1 d DU . .
O12N O 0.9247(11) 0.8092(6) 0.2582(5) 0.167(10) Uani 1 1 d DU . .
O13N O 0.8888(13) 0.7902(5) 0.2182(6) 0.167(10) Uani 1 1 d DU . .
N2N N 0.1888(14) 0.7863(8) -0.0687(6) 0.30(4) Uani 1 1 d D . .
O21N O 0.1592(18) 0.7653(8) -0.0623(9) 0.30(2) Uani 1 1 d D . .
O22N O 0.2022(10) 0.8039(5) -0.0497(5) 0.129(9) Uani 1 1 d D . .
O23N O 0.1715(12) 0.7952(7) -0.0925(6) 0.183(12) Uani 1 1 d D . .
N3N N 0.9758(17) 0.6950(9) 0.2800(12) 0.19(3) Uiso 0.66(2) 1 d PD I 1
O31N O 0.9396(18) 0.6830(8) 0.2612(9) 0.184(19) Uiso 0.66(2) 1 d PD I 1
O32N O 0.9650(11) 0.7187(6) 0.2876(6) 0.099(11) Uiso 0.66(2) 1 d PD I 1
O33N O 1.021(2) 0.6843(18) 0.283(2) 0.44(7) Uiso 0.66(2) 1 d PD I 1
O3 O 1.028(3) 0.6186(13) 0.2661(13) 0.22(2) Uiso 0.66(2) 1 d P I 1
N3 N 1.027(2) 0.6469(13) 0.269(2) 0.17(4) Uiso 0.34(2) 1 d PD I 2
O31 O 0.980(3) 0.6352(19) 0.263(3) 0.28(6) Uiso 0.34(2) 1 d PD I 2
O32 O 1.067(3) 0.6315(16) 0.268(2) 0.20(4) Uiso 0.34(2) 1 d PD I 2
O33 O 1.0273(16) 0.6711(11) 0.2790(10) 0.054(15) Uiso 0.34(2) 1 d PD I 2
N4N N 0.5860(15) 0.9923(10) 0.3952(10) 0.150(12) Uiso 0.59(3) 1 d PD . .
O41N O 0.5764(15) 1.0146(8) 0.4102(9) 0.150(12) Uiso 0.59(3) 1 d PD . .
O42N O 0.5460(15) 0.9834(9) 0.3781(9) 0.150(12) Uiso 0.59(3) 1 d PD . .
O43N O 0.6331(14) 0.9851(9) 0.4014(9) 0.150(12) Uiso 0.59(3) 1 d PD . .
N5N N 0.9319(18) 0.8889(12) 0.1590(7) 0.22(3) Uiso 0.69(3) 1 d PD . .
O51N O 0.8933(16) 0.8783(10) 0.1399(8) 0.21(2) Uiso 0.69(3) 1 d PD . .
O52N O 0.9252(11) 0.8910(6) 0.1837(6) 0.104(11) Uiso 0.69(3) 1 d PD . .
O53N O 0.9667(14) 0.9024(8) 0.1495(7) 0.165(16) Uiso 0.69(3) 1 d PD . .
N6N N 0.7051(14) 0.6470(10) 0.2067(7) 0.222(8) Uiso 1 1 d D . .
O61N O 0.7490(12) 0.6568(8) 0.2231(7) 0.222(8) Uiso 1 1 d D . .
O62N O 0.6689(12) 0.6370(8) 0.2198(7) 0.222(8) Uiso 1 1 d D . .
O63N O 0.7118(13) 0.6455(8) 0.1817(6) 0.222(8) Uiso 1 1 d D . .
N7N N 0.4149(19) 0.7054(8) 0.0872(7) 0.25(2) Uiso 1 1 d D . .
O71N O 0.4350(14) 0.7246(7) 0.1047(7) 0.217(14) Uiso 1 1 d D . .
O72N O 0.3889(11) 0.6863(6) 0.0970(6) 0.174(11) Uiso 1 1 d D . .
O73N O 0.4132(15) 0.7119(7) 0.0622(7) 0.233(15) Uiso 1 1 d D . .
N8N N 0.7411(11) 0.7330(5) 0.1134(5) 0.125(10) Uiso 1 1 d D . .
O81N O 0.7206(8) 0.7095(4) 0.1047(4) 0.104(6) Uiso 1 1 d D . .
O82N O 0.7431(11) 0.7518(5) 0.0955(5) 0.164(10) Uiso 1 1 d D . .
O83N O 0.7591(10) 0.7364(5) 0.1389(5) 0.143(9) Uiso 1 1 d D . .
N1O N 0.406(3) 0.8213(13) 0.0851(15) 0.28(3) Uiso 0.67(3) 1 d PDU J 1
O11O O 0.400(2) 0.8406(10) 0.1039(12) 0.22(2) Uiso 0.67(3) 1 d PD J 1
O12O O 0.374(2) 0.8015(9) 0.0834(11) 0.18(2) Uiso 0.67(3) 1 d PD J 1
O13O O 0.439(2) 0.8281(13) 0.0697(12) 0.27(3) Uiso 0.67(3) 1 d PD J 1
N1' N 0.370(3) 0.8032(16) 0.0973(16) 0.20(3) Uiso 0.33(3) 1 d PDU J 2
O11' O 0.392(4) 0.823(2) 0.1149(19) 0.20(3) Uiso 0.33(3) 1 d PD J 2
O12' O 0.397(4) 0.7811(15) 0.098(2) 0.20(3) Uiso 0.33(3) 1 d PD J 2
O13' O 0.348(4) 0.8140(19) 0.0750(18) 0.20(3) Uiso 0.33(3) 1 d PD J 2
N2O N 0.2225(18) 0.8215(9) 0.2581(9) 0.27(2) Uiso 1 1 d D . .
O21O O 0.2625(15) 0.8103(8) 0.2763(8) 0.237(16) Uiso 1 1 d D . .
O22O O 0.215(2) 0.8082(11) 0.2357(9) 0.35(3) Uiso 1 1 d D . .
O23O O 0.222(2) 0.8475(9) 0.2623(13) 0.41(4) Uiso 1 1 d D . .
N5O N 0.6734(11) 0.6434(6) 0.0040(6) 0.120(9) Uiso 1 1 d D . .
O51O O 0.6930(9) 0.6257(5) 0.0236(5) 0.121(7) Uiso 1 1 d D . .
O52O O 0.6888(11) 0.6425(6) -0.0189(5) 0.168(10) Uiso 1 1 d D . .
O53O O 0.6529(15) 0.6651(7) 0.0119(7) 0.249(17) Uiso 1 1 d D . .
N6O N 0.8530(11) 0.5263(6) 0.0314(6) 0.130(10) Uiso 1 1 d D . .
O61O O 0.8207(10) 0.5047(5) 0.0246(5) 0.150(9) Uiso 1 1 d D . .
O62O O 0.8444(11) 0.5404(6) 0.0513(6) 0.168(10) Uiso 1 1 d D . .
O63O O 0.8908(12) 0.5285(7) 0.0185(7) 0.207(13) Uiso 1 1 d D . .
N7O N 0.8622(16) 0.5052(8) 0.1419(9) 0.133(18) Uiso 0.67(3) 1 d PD . .
O71O O 0.8393(16) 0.5286(8) 0.1478(9) 0.161(17) Uiso 0.67(3) 1 d PD . .
O72O O 0.829(2) 0.4876(9) 0.1305(12) 0.24(3) Uiso 0.67(3) 1 d PD . .
O73O O 0.902(2) 0.5003(12) 0.1604(13) 0.29(3) Uiso 0.67(3) 1 d PD . .
N8O N 0.8333(16) 0.7075(7) 0.4269(9) 0.24(2) Uiso 1 1 d D . .
O81O O 0.8084(10) 0.6894(5) 0.4406(5) 0.144(9) Uiso 1 1 d D . .
O82O O 0.8601(11) 0.6962(6) 0.4106(6) 0.163(10) Uiso 1 1 d D . .
O83O O 0.813(3) 0.7313(8) 0.4243(15) 0.47(4) Uiso 1 1 d D . .
N9O N 0.6333(16) 0.8242(9) 0.0586(12) 0.113(19) Uiso 0.50 1 d PD K 1
O91O O 0.5869(16) 0.8119(9) 0.0512(11) 0.142(17) Uiso 0.50 1 d PD K 1
O92O O 0.6733(17) 0.8107(10) 0.0543(12) 0.11(2) Uiso 0.50 1 d PD K 1
O93O O 0.6311(18) 0.8490(8) 0.0665(10) 0.119(17) Uiso 0.50 1 d PD K 1
O9O O 0.736(3) 0.8640(19) 0.0900(17) 0.22(3) Uiso 0.50 1 d P L 1
N1P N 1.2437(18) 0.8621(11) 0.1663(10) 0.409(18) Uiso 1 1 d D M 2
O11P O 1.2880(19) 0.8481(14) 0.1763(14) 0.409(18) Uiso 1 1 d D M 2
O12P O 1.220(2) 0.8523(14) 0.1436(10) 0.409(18) Uiso 1 1 d D M 2
O13P O 1.220(2) 0.8693(14) 0.1854(12) 0.409(18) Uiso 1 1 d D M 2
N2P N 1.228(2) 0.4965(10) 0.1488(10) 0.10(2) Uiso 0.44(3) 1 d PDU N 1
O21P O 1.242(2) 0.4896(11) 0.1249(9) 0.13(2) Uiso 0.44(3) 1 d PD N 1
O22P O 1.248(2) 0.5188(10) 0.1597(13) 0.10(3) Uiso 0.44(3) 1 d PD N 1
O23P O 1.207(3) 0.4773(12) 0.1606(12) 0.11(4) Uiso 0.44(3) 1 d PD N 1
O2PW O 1.163(3) 0.5130(14) 0.2056(15) 0.16(3) Uiso 0.44(3) 1 d P N 1
N20Q N 1.2155(16) 0.5003(8) 0.1726(8) 0.096(16) Uiso 0.56(3) 1 d PDU N 2
O21Q O 1.1914(15) 0.5017(8) 0.1945(7) 0.107(14) Uiso 0.56(3) 1 d PD N 2
O22Q O 1.2463(17) 0.5201(8) 0.1692(10) 0.082(17) Uiso 0.56(3) 1 d PD N 2
O23Q O 1.198(2) 0.4820(12) 0.1551(11) 0.12(3) Uiso 0.56(3) 1 d PD N 2
O2QW O 1.2540(16) 0.5020(9) 0.1053(9) 0.121(15) Uiso 0.56(3) 1 d P N 2
N3P N 0.488(3) 0.6929(16) 0.4232(15) 0.26(2) Uiso 0.53(5) 1 d PDU O 1
O31P O 0.468(3) 0.7109(19) 0.4398(18) 0.26(2) Uiso 0.53(5) 1 d PD O 1
O32P O 0.454(4) 0.6772(19) 0.4091(19) 0.26(2) Uiso 0.53(5) 1 d PD O 1
O33P O 0.527(3) 0.702(2) 0.4136(17) 0.26(2) Uiso 0.53(5) 1 d PD O 1
N3Q N 0.480(4) 0.667(2) 0.426(2) 0.21(3) Uiso 0.26(3) 1 d PDU P 2
O31Q O 0.431(4) 0.661(3) 0.431(3) 0.21(3) Uiso 0.26(3) 1 d PD P 2
O32Q O 0.512(4) 0.676(3) 0.447(2) 0.21(3) Uiso 0.26(3) 1 d PD P 2
O33Q O 0.481(5) 0.674(3) 0.402(2) 0.21(3) Uiso 0.26(3) 1 d PD P 2
N3R N 0.485(6) 0.7047(19) 0.4267(13) 0.26(2) Uiso 0.19(4) 1 d PDU O 3
O31R O 0.485(4) 0.6974(18) 0.4528(13) 0.07(4) Uiso 0.19(4) 1 d PD O 3
O32R O 0.471(3) 0.6862(15) 0.4087(14) 0.04(3) Uiso 0.19(4) 1 d PD O 3
O33R O 0.513(4) 0.7261(15) 0.4244(17) 0.08(4) Uiso 0.19(4) 1 d PD O 3
N4P N 1.0134(18) 0.5081(8) 0.0078(7) 0.095(17) Uiso 0.50 1 d PD . .
O41P O 0.9924(9) 0.5164(5) -0.0171(5) 0.117(7) Uiso 1 1 d D . .
O42P O 1.0420(18) 0.5266(10) 0.0213(8) 0.140(17) Uiso 0.50 1 d PD . .
N5P N 0.972(3) 0.8681(12) 0.3673(11) 0.41(2) Uiso 0.92(3) 1 d PD Q 1
O51P O 0.999(3) 0.8444(12) 0.3684(15) 0.41(2) Uiso 0.92(3) 1 d PD Q 1
O52P O 0.973(3) 0.8836(14) 0.3467(12) 0.41(2) Uiso 0.92(3) 1 d PD Q 1
O53P O 0.966(3) 0.8750(14) 0.3912(11) 0.41(2) Uiso 0.92(3) 1 d PD Q 1
O10X O 0.948(7) 0.815(4) 0.420(4) 0.05(7) Uiso 0.08(3) 1 d P Q 2
O1W O 0.8404(14) 0.8345(8) 0.1622(8) 0.225(14) Uiso 1 1 d . . .
O2W O 1.5366(15) 0.5313(9) 0.1369(9) 0.244(16) Uiso 1 1 d . . .
O3W O 0.428(3) 1.0051(18) 0.4390(19) 0.51(5) Uiso 1 1 d . . .
O4W O 0.3892(13) 0.9930(7) 0.2305(7) 0.199(12) Uiso 1 1 d . . .
O5W O 0.6245(14) 0.6211(7) 0.3217(8) 0.216(14) Uiso 1 1 d . . .
O8W O 0.7806(14) 0.8090(8) 0.1213(8) 0.219(14) Uiso 1 1 d . . .
O9W O 1.1723(10) 0.7573(5) 0.3693(6) 0.150(9) Uiso 1 1 d . . .
O11W O 0.7931(13) 0.7002(7) 0.1905(7) 0.201(12) Uiso 1 1 d . . .
O12X O 0.846(4) 1.075(2) 0.161(2) 0.15(4) Uiso 0.25 1 d P . .
O12Y O 0.774(3) 1.0663(17) 0.1298(17) 0.10(2) Uiso 0.25 1 d P . .
O12Z O 0.798(5) 1.052(3) 0.107(3) 0.21(5) Uiso 0.25 1 d P . .
O13W O 1.1949(18) 0.5346(9) 0.0595(10) 0.110(14) Uiso 0.50 1 d P N .
O13Z O 1.228(2) 0.5284(10) 0.0779(11) 0.127(16) Uiso 0.50 1 d P . .
O13X O 1.166(2) 0.9130(14) 0.3417(14) 0.20(2) Uiso 0.50 1 d P . .
O14W O 0.876(2) 0.7337(12) 0.2347(11) 0.127(18) Uiso 0.50 1 d P . .
O15W O 1.584(3) 0.9043(18) -0.0019(19) 0.27(4) Uiso 0.50 1 d P . .
O16W O 0.519(2) 0.7628(12) 0.4696(13) 0.17(2) Uiso 0.50 1 d P O .
O16Z O 0.468(3) 0.749(2) 0.4411(19) 0.26(3) Uiso 0.50 1 d P . .
O22W O 1.2957(14) 0.6172(8) 0.0136(8) 0.232(15) Uiso 1 1 d . . .
O23W O 1.1304(11) 0.6772(6) 0.3091(6) 0.166(10) Uiso 1 1 d . . .
O24W O 0.6722(15) 0.9624(8) 0.5645(7) 0.082(11) Uiso 0.50 1 d P . .
O24Z O 0.7175(18) 0.9569(9) 0.5650(9) 0.112(14) Uiso 0.50 1 d P . .
O26W O 0.2355(11) 0.7478(6) 0.2827(6) 0.169(10) Uiso 1 1 d . . .
O27W O 0.9780(10) 0.5691(5) -0.1914(6) 0.147(9) Uiso 1 1 d . . .
O28W O 0.1523(11) 0.7333(6) 0.3137(6) 0.167(10) Uiso 1 1 d . . .
O29W O 0.278(2) 0.7773(11) 0.3619(11) 0.31(2) Uiso 1 1 d . . .
O30X O 0.220(4) 0.601(2) -0.070(2) 0.32(5) Uiso 0.50 1 d P . .
O31W O 0.439(3) 0.9107(16) 0.0245(16) 0.23(3) Uiso 0.50 1 d P . .
O32W O 1.3823(9) 0.6375(5) 0.0549(5) 0.136(8) Uiso 1 1 d . . .
O33W O 1.070(3) 0.6678(16) 0.4554(16) 0.20(4) Uiso 0.47(7) 1 d P . .
O33Z O 1.023(2) 0.6550(13) 0.4727(13) 0.19(3) Uiso 0.53(7) 1 d P . .
O34W O 1.5660(11) 0.6085(6) 0.2094(6) 0.167(10) Uiso 1 1 d . . .
O35W O 0.863(2) 0.7174(14) 0.2247(14) 0.16(2) Uiso 0.50 1 d P . .
O36W O 0.2146(10) 0.6536(5) 0.2849(6) 0.148(9) Uiso 1 1 d . . .
O37W O 0.4807(9) 0.6235(5) 0.2403(5) 0.139(8) Uiso 1 1 d . . .
O38W O 1.4688(11) 0.6252(6) 0.0247(6) 0.163(10) Uiso 1 1 d . . .
O39W O 0.5019(12) 0.6152(7) 0.2998(7) 0.186(11) Uiso 1 1 d . . .
O40W O 0.6533(7) 0.9039(4) 0.5659(4) 0.090(6) Uiso 1 1 d . . .
O41W O 0.461(4) 0.965(2) 0.332(2) 0.54(5) Uiso 1 1 d . . .
O44W O 0.5247(8) 0.6278(4) 0.1543(4) 0.110(7) Uiso 1 1 d . . .
O45W O 0.863(2) 0.8958(13) 0.0395(14) 0.18(2) Uiso 0.50 1 d P . .
O45X O 0.824(4) 0.904(2) 0.069(2) 0.33(5) Uiso 0.50 1 d P . .
O46W O 0.4340(9) 0.6613(5) 0.1532(5) 0.136(8) Uiso 1 1 d . . .
O48W O 1.330(3) 0.5440(13) 0.0663(14) 0.18(2) Uiso 0.50 1 d P . .
O48Z O 1.377(2) 0.5346(11) 0.0581(12) 0.153(18) Uiso 0.50 1 d P . .
O49W O 0.812(2) 0.6225(11) 0.2960(12) 0.139(17) Uiso 0.50 1 d P . .
O49X O 0.780(3) 0.6248(17) 0.3109(18) 0.23(3) Uiso 0.50 1 d P . .
O50W O 0.5414(8) 0.9119(4) 0.5604(4) 0.103(6) Uiso 1 1 d . . .
O51W O 1.3929(8) 0.5894(5) 0.0925(5) 0.120(7) Uiso 1 1 d . . .
O52W O 0.569(2) 0.9670(14) 0.1343(14) 0.39(3) Uiso 1 1 d . . .
O53W O 0.5057(7) 0.5842(4) 0.1122(4) 0.093(6) Uiso 1 1 d . . .
O54W O 0.528(3) 0.8248(16) 0.0421(16) 0.22(3) Uiso 0.50 1 d P . .
O56W O 0.711(3) 1.0622(15) 0.1755(16) 0.43(3) Uiso 1 1 d . . .
O57W O 0.716(3) 0.8451(16) 0.0896(14) 0.17(2) Uiso 0.50 1 d P . .
O58W O 0.691(2) 0.8116(12) 0.0645(13) 0.12(2) Uiso 0.50 1 d P . .
O59W O 0.665(5) 0.841(2) 0.073(2) 0.27(5) Uiso 0.50 1 d P K .
O60W O 0.882(3) 0.9731(14) 0.6338(14) 0.18(2) Uiso 0.50 1 d P . .
O60Z O 0.766(3) 0.9933(15) 0.5740(15) 0.22(3) Uiso 0.50 1 d P . .
O66W O 0.724(5) 0.575(3) 0.430(3) 0.38(6) Uiso 0.50 1 d P . .
O1V O 0.566(3) 0.7971(16) 0.4541(17) 0.45(4) Uiso 1 1 d . . .
O4V O -0.054(2) 0.9054(12) 0.0926(12) 0.34(2) Uiso 1 1 d . . .
O6V O 0.677(3) 0.4661(16) 0.1764(17) 0.46(4) Uiso 1 1 d . . .
O8V O 0.508(3) 0.8607(15) -0.0048(15) 0.42(3) Uiso 1 1 d . . .
O9V O 1.092(3) 0.6232(14) 0.4363(14) 0.40(3) Uiso 1 1 d . . .
O12V O 0.714(2) 0.9475(12) 0.1156(12) 0.33(2) Uiso 1 1 d . . .
O13V O 0.887(3) 0.9004(15) -0.0625(15) 0.42(3) Uiso 1 1 d . . .
O15V O 0.2182(19) 0.8983(10) 0.0735(11) 0.29(2) Uiso 1 1 d . . .
O16V O 0.389(3) 0.9315(18) 0.1069(18) 0.50(4) Uiso 1 1 d . . .
O17V O 0.7357(19) 1.0570(11) 0.4783(11) 0.30(2) Uiso 1 1 d . . .
O18V O 1.435(4) 0.6965(19) -0.032(2) 0.52(5) Uiso 1 1 d . . .
O20V O 0.5730(18) 0.6442(10) 0.3985(10) 0.29(2) Uiso 1 1 d . . .
O22V O 0.2567(19) 0.8973(10) -0.0802(11) 0.29(2) Uiso 1 1 d . . .
O23V O 0.765(2) 0.4750(12) 0.1813(12) 0.34(3) Uiso 1 1 d . . .
O24V O 0.437(2) 0.9047(11) 0.4324(12) 0.33(2) Uiso 1 1 d . . .
O25V O 0.1302(18) 0.9658(10) 0.2708(10) 0.279(19) Uiso 1 1 d . . .
O26V O 0.246(2) 0.8983(13) 0.2992(13) 0.36(3) Uiso 1 1 d . . .
O27V O 1.1266(17) 0.5134(9) 0.0246(9) 0.266(18) Uiso 1 1 d . . .
O28V O 0.446(3) 0.6323(16) 0.4441(15) 0.39(3) Uiso 1 1 d . . .
O29V O 0.358(2) 0.6041(14) 0.4334(14) 0.38(3) Uiso 1 1 d . . .
O30V O 0.045(2) 0.8882(11) 0.0169(11) 0.31(2) Uiso 1 1 d . . .
O31V O 0.165(2) 0.8972(13) 0.0275(14) 0.38(3) Uiso 1 1 d . . .
O32V O 0.3513(18) 1.0612(10) 0.1643(11) 0.29(2) Uiso 1 1 d . . .
O39V O 0.693(2) 0.5516(14) 0.2766(14) 0.39(3) Uiso 1 1 d . . .
O40V O 0.297(3) 0.9407(18) 0.0568(18) 0.48(4) Uiso 1 1 d . . .
O43V O 0.4985(15) 1.0309(8) 0.4586(8) 0.230(15) Uiso 1 1 d . . .
O45V O 0.4636(17) 0.5640(10) 0.3151(10) 0.278(19) Uiso 1 1 d . . .
O46V O 0.600(2) 1.0860(13) 0.5176(14) 0.38(3) Uiso 1 1 d . . .
O48V O 0.389(2) 0.9874(12) 0.2973(12) 0.33(2) Uiso 1 1 d . . .
O49V O 0.657(3) 0.897(2) 0.0781(19) 0.52(5) Uiso 1 1 d . . .
O50V O 1.564(2) 0.5554(12) 0.2152(13) 0.35(3) Uiso 1 1 d . . .
O51V O 0.851(3) 0.5789(17) 0.3159(18) 0.47(4) Uiso 1 1 d . . .
O52V O 1.167(2) 0.6930(11) -0.0622(12) 0.33(2) Uiso 1 1 d . . .
O53V O 0.966(3) 0.5414(19) 0.246(2) 0.52(5) Uiso 1 1 d . . .
O54V O 1.373(3) 0.7018(13) 0.0039(14) 0.38(3) Uiso 1 1 d . . .
O55V O 1.503(2) 0.6556(13) -0.0251(13) 0.37(3) Uiso 1 1 d . . .
O56V O 0.917(2) 0.6030(12) 0.2576(12) 0.33(2) Uiso 1 1 d . . .
O58V O 1.078(2) 0.9418(11) 0.3119(11) 0.31(2) Uiso 1 1 d . . .
O60V O 0.1381(18) 0.9098(9) 0.1010(10) 0.277(19) Uiso 1 1 d . . .
O61V O 1.272(3) 0.6800(18) -0.0422(19) 0.49(5) Uiso 1 1 d . . .
O62V O 1.001(2) 0.8067(12) 0.3782(12) 0.33(2) Uiso 1 1 d . . .
O63V O 1.545(2) 0.5209(12) 0.1841(12) 0.32(2) Uiso 1 1 d . . .
O64V O 1.0639(15) 0.9063(8) 0.1814(9) 0.242(16) Uiso 1 1 d . . .
O65V O 0.1539(19) 0.8948(10) 0.1522(11) 0.30(2) Uiso 1 1 d . . .
O67V O 0.2767(17) 0.8271(9) 0.3423(10) 0.268(18) Uiso 1 1 d . . .
O68V O 0.643(2) 0.7125(10) -0.0297(11) 0.30(2) Uiso 1 1 d . . .
O69V O 1.339(3) 0.7165(18) -0.0796(19) 0.50(5) Uiso 1 1 d . . .
O70V O 1.186(3) 0.8537(15) 0.3610(15) 0.21(3) Uiso 0.50 1 d P . .
O72V O 0.998(2) 0.5261(10) 0.1926(11) 0.29(2) Uiso 1 1 d . . .
O73V O 0.568(2) 0.8867(13) 0.0926(13) 0.37(3) Uiso 1 1 d . . .
O77V O 1.0734(16) 0.9650(9) 0.1768(9) 0.252(16) Uiso 1 1 d . . .
O78V O 0.452(2) 0.8843(14) 0.0821(14) 0.39(3) Uiso 1 1 d . . .
O79V O 0.0326(13) 0.8905(7) 0.0739(7) 0.207(13) Uiso 1 1 d . . .
O81V O 0.6532(12) 0.6577(7) 0.3724(7) 0.192(12) Uiso 1 1 d . . .
O82V O 1.1200(16) 0.8054(9) 0.3859(9) 0.246(16) Uiso 1 1 d . . .
O83V O 0.5808(14) 0.9834(8) 0.1946(8) 0.230(15) Uiso 1 1 d . . .
O84V O 1.0551(17) 0.5475(9) 0.2001(9) 0.252(17) Uiso 1 1 d . . .
O85V O 0.352(2) 0.8626(12) 0.3755(12) 0.34(3) Uiso 1 1 d . . .
O86V O 0.7480(18) 0.6522(10) 0.3976(10) 0.280(19) Uiso 1 1 d . . .
O88V O 1.1402(17) 0.6377(9) 0.3553(10) 0.267(18) Uiso 1 1 d . . .
O89V O 1.1701(16) 0.6443(9) 0.4114(9) 0.250(16) Uiso 1 1 d . . .
O91V O 0.9236(9) 0.5177(5) -0.1800(5) 0.142(8) Uiso 1 1 d . . .
O92V O 1.3019(16) 0.8663(9) 0.1112(9) 0.261(17) Uiso 1 1 d . . .
O93V O 0.8996(16) 0.4993(8) 0.2747(9) 0.247(16) Uiso 1 1 d . . .
O94V O 0.806(2) 0.5322(12) 0.2980(12) 0.33(2) Uiso 1 1 d . . .
O95V O 0.6924(13) 0.6238(7) 0.2794(7) 0.209(13) Uiso 1 1 d . . .
O96V O 0.9182(17) 0.6491(10) 0.4460(10) 0.276(19) Uiso 1 1 d . . .
O98V O 1.2217(15) 0.5928(8) 0.2731(8) 0.232(15) Uiso 1 1 d . . .
O99V O 0.7857(10) 1.0066(6) 0.2335(6) 0.160(9) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
N1A Pd1A N2X 177.9(9) . .
N1A Pd1A N4A 86.1(8) . .
N2X Pd1A N4A 93.5(8) . .
N1A Pd1A N1X 93.3(9) . .
N2X Pd1A N1X 87.1(9) . .
N4A Pd1A N1X 179.4(9) . .
N2A Pd2A N7A 88.1(7) . .
N2A Pd2A N3X 179.2(8) . .
N7A Pd2A N3X 92.6(7) . .
N2A Pd2A N4X 94.4(7) . .
N7A Pd2A N4X 176.5(7) . .
N3X Pd2A N4X 84.9(7) . .
N6X Pd3A N10A 179.7(11) . .
N6X Pd3A N3A 92.8(9) . .
N10A Pd3A N3A 87.4(8) . .
N6X Pd3A N5X 88.0(10) . .
N10A Pd3A N5X 91.8(9) . .
N3A Pd3A N5X 179.0(11) . .
N12A Pd4A N5A 85.8(8) . .
N12A Pd4A N7X 179.2(8) . .
N5A Pd4A N7X 93.4(7) . .
N12A Pd4A N8X 94.3(8) . .
N5A Pd4A N8X 179.2(9) . .
N7X Pd4A N8X 86.6(8) . .
N6A Pd5A N8A 85.8(8) . .
N6A Pd5A N10X 92.8(9) . .
N8A Pd5A N10X 178.2(10) . .
N6A Pd5A N9X 178.5(9) . .
N8A Pd5A N9X 95.5(10) . .
N10X Pd5A N9X 85.9(10) . .
N11A Pd6A N11X 178.5(8) . .
N11A Pd6A N9A 86.1(8) . .
N11X Pd6A N9A 95.4(9) . .
N11A Pd6A N12X 94.0(9) . .
N11X Pd6A N12X 84.5(9) . .
N9A Pd6A N12X 178.7(8) . .
C1A N1A C5A 117(2) . .
C1A N1A Pd1A 123.2(19) . .
C5A N1A Pd1A 120.1(17) . .
N1A C1A C2A 125(3) . .
C3A C2A C1A 119(2) . .
C2A C3A C4A 120(3) . .
C2A C3A C61A 123(2) . .
C4A C3A C61A 117(2) . .
C3A C4A C5A 117(2) . .
N1A C5A C4A 122(2) . .
C6A N2A C10A 116(2) . .
C6A N2A Pd2A 122.1(16) . .
C10A N2A Pd2A 121.4(16) . .
C7A C6A N2A 125(2) . .
C6A C7A C8A 120(2) . .
C9A C8A C7A 118(2) . .
C9A C8A C62A 119(2) . .
C7A C8A C62A 124(2) . .
C10A C9A C8A 118(2) . .
N2A C10A C9A 124(2) . .
C11A N3A C15A 120(2) . .
C11A N3A Pd3A 119.7(18) . .
C15A N3A Pd3A 119.8(19) . .
N3A C11A C12A 123(3) . .
C11A C12A C13A 118(3) . .
C12A C13A C14A 117(2) . .
C12A C13A C63A 121(2) . .
C14A C13A C63A 122(2) . .
C15A C14A C13A 120(2) . .
N3A C15A C14A 121(3) . .
C20A N4A C16A 117(2) . .
C20A N4A Pd1A 121.6(17) . .
C16A N4A Pd1A 120.6(17) . .
C17A C16A N4A 121(2) . .
C16A C17A C18A 120(3) . .
C17A C18A C19A 118(2) . .
C17A C18A C64A 123(2) . .
C19A C18A C64A 119(2) . .
C20A C19A C18A 120(3) . .
N4A C20A C19A 123(2) . .
C21A N5A C25A 119(2) . .
C21A N5A Pd4A 121.7(17) . .
C25A N5A Pd4A 118.9(18) . .
N5A C21A C22A 123(2) . .
C23A C22A C21A 117(2) . .
C24A C23A C22A 119(2) . .
C24A C23A C65A 121(2) . .
C22A C23A C65A 119(3) . .
C23A C24A C25A 122(2) . .
N5A C25A C24A 119(2) . .
C30A N6A C26A 116(2) . .
C30A N6A Pd5A 118.9(19) . .
C26A N6A Pd5A 124.4(18) . .
C27A C26A N6A 126(2) . .
C28A C27A C26A 120(3) . .
C27A C28A C29A 113(3) . .
C27A C28A C66A 123(3) . .
C29A C28A C66A 124(3) . .
C30A C29A C28A 125(3) . .
N6A C30A C29A 120(3) . .
C31A N7A C35A 116.6(18) . .
C31A N7A Pd2A 120.0(14) . .
C35A N7A Pd2A 123.1(14) . .
C32A C31A N7A 123(2) . .
C31A C32A C33A 121(2) . .
C34A C33A C32A 117(2) . .
C34A C33A C67A 123(2) . .
C32A C33A C67A 121(2) . .
C33A C34A C35A 120(2) . .
N7A C35A C34A 122.2(19) . .
C40A N8A C36A 117(2) . .
C40A N8A Pd5A 121.8(17) . .
C36A N8A Pd5A 121.4(16) . .
C37A C36A N8A 123(2) . .
C36A C37A C38A 119(2) . .
C37A C38A C39A 118(2) . .
C37A C38A C68A 120(2) . .
C39A C38A C68A 121(2) . .
C40A C39A C38A 120(2) . .
N8A C40A C39A 122(2) . .
C45A N9A C41A 119(2) . .
C45A N9A Pd6A 120.0(16) . .
C41A N9A Pd6A 120.8(17) . .
N9A C41A C42A 120(2) . .
C43A C42A C41A 122(2) . .
C42A C43A C44A 118(2) . .
C42A C43A C69A 121(2) . .
C44A C43A C69A 121(2) . .
C43A C44A C45A 119(2) . .
N9A C45A C44A 122(2) . .
C46A N10A C50A 116(3) . .
C46A N10A Pd3A 124(2) . .
C50A N10A Pd3A 120(2) . .
N10A C46A C47A 125(3) . .
C46A C47A C48A 118(3) . .
C47A C48A C49A 121(3) . .
C47A C48A C70A 120(3) . .
C49A C48A C70A 119(3) . .
C50A C49A C48A 117(3) . .
C49A C50A N10A 124(3) . .
C51A N11A C55A 115(3) . .
C51A N11A Pd6A 125(2) . .
C55A N11A Pd6A 119.1(18) . .
N11A C51A C52A 127(3) . .
C51A C52A C53A 120(3) . .
C52A C53A C71A 125(3) . .
C52A C53A C54A 115(3) . .
C71A C53A C54A 120(3) . .
C55A C54A C53A 119(3) . .
N11A C55A C54A 123(3) . .
C56A N12A C60A 122(2) . .
C56A N12A Pd4A 115.6(19) . .
C60A N12A Pd4A 122.3(19) . .
N12A C56A C57A 120(3) . .
C58A C57A C56A 117(3) . .
C59A C58A C57A 120(3) . .
C59A C58A C72A 123(3) . .
C57A C58A C72A 117(3) . .
C58A C59A C60A 119(3) . .
N12A C60A C59A 121(3) . .
N63A C61A N61A 130(3) . .
N63A C61A C3A 117(2) . .
N61A C61A C3A 112(2) . .
C61A N61A C62A 112(2) . .
N61A C62A N62A 123(2) . .
N61A C62A C8A 120(2) . .
N62A C62A C8A 116(2) . .
C63A N62A C62A 116(2) . .
N62A C63A N63A 126(3) . .
N62A C63A C13A 118(3) . .
N63A C63A C13A 116(2) . .
C61A N63A C63A 112(2) . .
N66A C64A N64A 124(2) . .
N66A C64A C18A 120(2) . .
N64A C64A C18A 115(2) . .
C64A N64A C65A 115(2) . .
N64A C65A N65A 125(2) . .
N64A C65A C23A 117(2) . .
N65A C65A C23A 118(2) . .
C66A N65A C65A 113(2) . .
N66A C66A N65A 126(3) . .
N66A C66A C28A 117(2) . .
N65A C66A C28A 117(2) . .
C66A N66A C64A 117(2) . .
N67A C67A N69A 126(2) . .
N67A C67A C33A 119(2) . .
N69A C67A C33A 115(2) . .
C67A N67A C68A 115(2) . .
N68A C68A N67A 125(2) . .
N68A C68A C38A 117(2) . .
N67A C68A C38A 117(2) . .
C68A N68A C69A 115(2) . .
N69A C69A N68A 125(2) . .
N69A C69A C43A 118(2) . .
N68A C69A C43A 116(2) . .
C69A N69A C67A 114(2) . .
N70A C70A N72A 130(3) . .
N70A C70A C48A 116(3) . .
N72A C70A C48A 114(3) . .
C70A N70A C71A 112(3) . .
N70A C71A N71A 126(3) . .
N70A C71A C53A 118(3) . .
N71A C71A C53A 116(3) . .
C72A N71A C71A 112(3) . .
N72A C72A N71A 130(3) . .
N72A C72A C58A 115(3) . .
N71A C72A C58A 115(3) . .
C72A N72A C70A 110(3) . .
C4X C3X N1X 121(4) . .
C3X C4X N2X 120(3) . .
C10X C9X N3X 109.0(19) . .
C9X C10X N4X 109.1(19) . .
C16X C15X N6X 115(4) . .
C15X C16X N5X 119(4) . .
C22X C21X N7X 126(3) . .
C21X C22X N8X 117(3) . .
C28X C27X N9X 115(3) . .
C27X C28X N10X 116(3) . .
C34X C33X N11X 114(3) . .
C33X C34X N12X 116(3) . .
C1X N1X C2X 108(3) . .
C1X N1X C3X 115(3) . .
C2X N1X C3X 110(3) . .
C1X N1X Pd1A 109(2) . .
C2X N1X Pd1A 112(2) . .
C3X N1X Pd1A 103(2) . .
C6X N2X C4X 110(2) . .
C6X N2X C5X 112(2) . .
C4X N2X C5X 110(2) . .
C6X N2X Pd1A 109.0(17) . .
C4X N2X Pd1A 106.1(17) . .
C5X N2X Pd1A 109.5(16) . .
C8X N3X C9X 107.5(17) . .
C8X N3X C7X 108.7(18) . .
C9X N3X C7X 110.4(17) . .
C8X N3X Pd2A 115.2(14) . .
C9X N3X Pd2A 106.3(13) . .
C7X N3X Pd2A 108.7(13) . .
C12X N4X C11X 106.5(19) . .
C12X N4X C10X 109.5(18) . .
C11X N4X C10X 110.5(18) . .
C12X N4X Pd2A 113.9(15) . .
C11X N4X Pd2A 110.4(14) . .
C10X N4X Pd2A 106.1(14) . .
C18X N5X C17X 107(3) . .
C18X N5X C16X 119(3) . .
C17X N5X C16X 110(3) . .
C18X N5X Pd3A 110(2) . .
C17X N5X Pd3A 113(2) . .
C16X N5X Pd3A 97(2) . .
C14X N6X C15X 106(3) . .
C14X N6X C13X 111(3) . .
C15X N6X C13X 109(3) . .
C14X N6X Pd3A 113(2) . .
C15X N6X Pd3A 105(2) . .
C13X N6X Pd3A 112.2(19) . .
C21X N7X C19X 112(2) . .
C21X N7X C20X 105(2) . .
C19X N7X C20X 113(2) . .
C21X N7X Pd4A 105.1(17) . .
C19X N7X Pd4A 109.9(16) . .
C20X N7X Pd4A 111.7(16) . .
C24X N8X C23X 110(2) . .
C24X N8X C22X 105(2) . .
C23X N8X C22X 115(2) . .
C24X N8X Pd4A 112.9(17) . .
C23X N8X Pd4A 109.8(17) . .
C22X N8X Pd4A 103.6(15) . .
C25X N9X C26X 105(3) . .
C25X N9X C27X 107(2) . .
C26X N9X C27X 115(3) . .
C25X N9X Pd5A 114.9(19) . .
C26X N9X Pd5A 109.1(19) . .
C27X N9X Pd5A 107(2) . .
C29X N10X C28X 106(2) . .
C29X N10X C30X 107(3) . .
C28X N10X C30X 114(2) . .
C29X N10X Pd5A 113.6(19) . .
C28X N10X Pd5A 105(2) . .
C30X N10X Pd5A 110.9(18) . .
C32X N11X C33X 108(2) . .
C32X N11X C31X 110(2) . .
C33X N11X C31X 114(2) . .
C32X N11X Pd6A 109.3(19) . .
C33X N11X Pd6A 105.1(18) . .
C31X N11X Pd6A 111.4(19) . .
C34X N12X C35X 116(2) . .
C34X N12X C36X 108(2) . .
C35X N12X C36X 105(2) . .
C34X N12X Pd6A 105(2) . .
C35X N12X Pd6A 111.1(17) . .
C36X N12X Pd6A 110.7(18) . .
N2Y Pd1B N1B 178.4(10) . .
N2Y Pd1B N4B 94.6(7) . .
N1B Pd1B N4B 86.1(7) . .
N2Y Pd1B N1Y 86.2(8) . .
N1B Pd1B N1Y 93.1(8) . .
N4B Pd1B N1Y 179.3(9) . .
N7B Pd2B N2B 86.2(7) . .
N7B Pd2B N4Y 93.7(7) . .
N2B Pd2B N4Y 179.5(8) . .
N7B Pd2B N3Y 179.1(7) . .
N2B Pd2B N3Y 93.1(7) . .
N4Y Pd2B N3Y 87.0(7) . .
N12B Pd3B N3B 87.3(8) . .
N12B Pd3B N6Y 178.8(8) . .
N3B Pd3B N6Y 92.7(8) . .
N12B Pd3B N5Y 93.0(8) . .
N3B Pd3B N5Y 176.6(8) . .
N6Y Pd3B N5Y 86.9(9) . .
N7Y Pd4B N11B 93.3(9) . .
N7Y Pd4B N5B 178.7(9) . .
N11B Pd4B N5B 87.8(8) . .
N7Y Pd4B N8Y 86.0(9) . .
N11B Pd4B N8Y 179.3(9) . .
N5B Pd4B N8Y 92.9(8) . .
N9B Pd5B N9Y 92.0(9) . .
N9B Pd5B N10Y 179.5(9) . .
N9Y Pd5B N10Y 87.5(9) . .
N9B Pd5B N10B 86.9(8) . .
N9Y Pd5B N10B 178.9(9) . .
N10Y Pd5B N10B 93.6(8) . .
N12Y Pd6B N6B 93.5(7) . .
N12Y Pd6B N11Y 85.6(7) . .
N6B Pd6B N11Y 178.5(8) . .
N12Y Pd6B N8B 178.5(7) . .
N6B Pd6B N8B 87.6(7) . .
N11Y Pd6B N8B 93.3(7) . .
C1B N1B C5B 118(2) . .
C1B N1B Pd1B 122.3(18) . .
C5B N1B Pd1B 119.4(17) . .
N1B C1B C2B 123(2) . .
C3B C2B C1B 118(2) . .
C2B C3B C4B 118(2) . .
C2B C3B C61B 123(2) . .
C4B C3B C61B 119(2) . .
C5B C4B C3B 120(2) . .
C4B C5B N1B 124(3) . .
C6B N2B C10B 119(2) . .
C6B N2B Pd2B 121.1(16) . .
C10B N2B Pd2B 119.1(15) . .
N2B C6B C7B 124(2) . .
C6B C7B C8B 119(2) . .
C7B C8B C9B 118(2) . .
C7B C8B C62B 121(2) . .
C9B C8B C62B 121(2) . .
C8B C9B C10B 121(2) . .
N2B C10B C9B 119(2) . .
C11B N3B C15B 117(2) . .
C11B N3B Pd3B 121.3(16) . .
C15B N3B Pd3B 121.9(16) . .
N3B C11B C12B 123(2) . .
C13B C12B C11B 121(2) . .
C12B C13B C14B 115(2) . .
C12B C13B C63B 122(2) . .
C14B C13B C63B 123(2) . .
C15B C14B C13B 123(3) . .
C14B C15B N3B 121(2) . .
C20B N4B C16B 119(2) . .
C20B N4B Pd1B 118.0(16) . .
C16B N4B Pd1B 121.9(16) . .
C17B C16B N4B 122(2) . .
C16B C17B C18B 119(2) . .
C17B C18B C19B 120(2) . .
C17B C18B C64B 122(2) . .
C19B C18B C64B 118(2) . .
C18B C19B C20B 119(2) . .
N4B C20B C19B 120(2) . .
C21B N5B C25B 117(2) . .
C21B N5B Pd4B 123.1(17) . .
C25B N5B Pd4B 119.9(16) . .
C22B C21B N5B 126(2) . .
C21B C22B C23B 121(2) . .
C22B C23B C24B 114(2) . .
C22B C23B C65B 124(2) . .
C24B C23B C65B 122(2) . .
C25B C24B C23B 121(2) . .
N5B C25B C24B 121(2) . .
C30B N6B C26B 117(2) . .
C30B N6B Pd6B 123.4(16) . .
C26B N6B Pd6B 119.3(16) . .
N6B C26B C27B 123(2) . .
C28B C27B C26B 120(2) . .
C27B C28B C29B 118(2) . .
C27B C28B C66B 120(2) . .
C29B C28B C66B 122(2) . .
C28B C29B C30B 118(2) . .
N6B C30B C29B 124(2) . .
C35B N7B C31B 118(2) . .
C35B N7B Pd2B 120.1(16) . .
C31B N7B Pd2B 121.8(16) . .
N7B C31B C32B 121(2) . .
C33B C32B C31B 119(2) . .
C32B C33B C34B 121(2) . .
C32B C33B C67B 120(2) . .
C34B C33B C67B 119(2) . .
C33B C34B C35B 118(2) . .
N7B C35B C34B 123(2) . .
C36B N8B C40B 123(2) . .
C36B N8B Pd6B 121.1(17) . .
C40B N8B Pd6B 115.5(16) . .
N8B C36B C37B 122(2) . .
C38B C37B C36B 117(2) . .
C39B C38B C37B 121(2) . .
C39B C38B C68B 121(2) . .
C37B C38B C68B 118(2) . .
C38B C39B C40B 120(2) . .
N8B C40B C39B 118(2) . .
C41B N9B C45B 118(2) . .
C41B N9B Pd5B 122.0(16) . .
C45B N9B Pd5B 119.6(16) . .
N9B C41B C42B 121(2) . .
C43B C42B C41B 121(2) . .
C42B C43B C44B 120(2) . .
C42B C43B C69B 123(2) . .
C44B C43B C69B 117(2) . .
C45B C44B C43B 119(2) . .
C44B C45B N9B 121(2) . .
C46B N10B C50B 120(2) . .
C46B N10B Pd5B 120.1(16) . .
C50B N10B Pd5B 120.1(16) . .
N10B C46B C47B 123(2) . .
C46B C47B C48B 119(2) . .
C49B C48B C47B 115(2) . .
C49B C48B C70B 124(2) . .
C47B C48B C70B 121(2) . .
C50B C49B C48B 122(2) . .
N10B C50B C49B 122(2) . .
C51B N11B C55B 118(2) . .
C51B N11B Pd4B 119.6(18) . .
C55B N11B Pd4B 122.0(17) . .
N11B C51B C52B 121(2) . .
C51B C52B C53B 121(2) . .
C52B C53B C54B 116(2) . .
C52B C53B C71B 121(2) . .
C54B C53B C71B 122(2) . .
C55B C54B C53B 120(2) . .
C54B C55B N11B 124(2) . .
C60B N12B C56B 118(2) . .
C60B N12B Pd3B 121.4(16) . .
C56B N12B Pd3B 119.9(16) . .
N12B C56B C57B 121(2) . .
C58B C57B C56B 120(2) . .
C59B C58B C57B 120(2) . .
C59B C58B C72B 120(2) . .
C57B C58B C72B 121(2) . .
C58B C59B C60B 117(2) . .
N12B C60B C59B 124(2) . .
N63B C61B N61B 125(2) . .
N63B C61B C3B 121(2) . .
N61B C61B C3B 114(2) . .
C62B N61B C61B 114(2) . .
N61B C62B N62B 126(2) . .
N61B C62B C8B 117(2) . .
N62B C62B C8B 117(2) . .
C62B N62B C63B 114(2) . .
N63B C63B N62B 124(2) . .
N63B C63B C13B 119(2) . .
N62B C63B C13B 117(2) . .
C61B N63B C63B 117(2) . .
N64B C64B N66B 124(2) . .
N64B C64B C18B 118(2) . .
N66B C64B C18B 118(2) . .
C64B N64B C65B 117(2) . .
N64B C65B N65B 125(2) . .
N64B C65B C23B 118(2) . .
N65B C65B C23B 116(2) . .
C65B N65B C66B 114(2) . .
N66B C66B N65B 124(2) . .
N66B C66B C28B 119(2) . .
N65B C66B C28B 117(2) . .
C66B N66B C64B 116(2) . .
N69B C67B N67B 127(2) . .
N69B C67B C33B 116(2) . .
N67B C67B C33B 117(2) . .
C67B N67B C68B 111(2) . .
N68B C68B N67B 128(2) . .
N68B C68B C38B 118(2) . .
N67B C68B C38B 114(2) . .
C68B N68B C69B 113(2) . .
N68B C69B N69B 126(2) . .
N68B C69B C43B 118(2) . .
N69B C69B C43B 115(2) . .
C67B N69B C69B 114(2) . .
N70B C70B N72B 126(2) . .
N70B C70B C48B 117(2) . .
N72B C70B C48B 116(2) . .
C70B N70B C71B 115(2) . .
N71B C71B N70B 122(2) . .
N71B C71B C53B 120(2) . .
N70B C71B C53B 118(2) . .
C72B N71B C71B 115(2) . .
N72B C72B N71B 126(2) . .
N72B C72B C58B 118(2) . .
N71B C72B C58B 116(2) . .
C72B N72B C70B 115(2) . .
N1Y C3Y C4Y 112(3) . .
C3Y C4Y N2Y 110(3) . .
C10Y C9Y N3Y 111(2) . .
C9Y C10Y N4Y 111(2) . .
C16Y C15Y N5Y 114(2) . .
C15Y C16Y N6Y 108(3) . .
N7Y C21Y C22Y 113(3) . .
C21Y C22Y N8Y 114(3) . .
C28Y C27Y N9Y 118(4) . .
C27Y C28Y N10Y 126(4) . .
C34Y C33Y N12Y 114(3) . .
C33Y C34Y N11Y 115(3) . .
C3Y N1Y C2Y 108(2) . .
C3Y N1Y C1Y 108(2) . .
C2Y N1Y C1Y 111(2) . .
C3Y N1Y Pd1B 106.8(17) . .
C2Y N1Y Pd1B 110.5(18) . .
C1Y N1Y Pd1B 112.0(18) . .
C5Y N2Y C6Y 108(2) . .
C5Y N2Y C4Y 111(2) . .
C6Y N2Y C4Y 107(2) . .
C5Y N2Y Pd1B 113.1(16) . .
C6Y N2Y Pd1B 112.4(16) . .
C4Y N2Y Pd1B 105.4(17) . .
C7Y N3Y C8Y 110(2) . .
C7Y N3Y C9Y 112(2) . .
C8Y N3Y C9Y 106(2) . .
C7Y N3Y Pd2B 112.3(16) . .
C8Y N3Y Pd2B 113.5(17) . .
C9Y N3Y Pd2B 102.7(15) . .
C12Y N4Y C10Y 112.3(17) . .
C12Y N4Y C11Y 107.5(18) . .
C10Y N4Y C11Y 109.3(18) . .
C12Y N4Y Pd2B 111.7(13) . .
C10Y N4Y Pd2B 104.5(13) . .
C11Y N4Y Pd2B 111.6(13) . .
C13Y N5Y C14Y 112(2) . .
C13Y N5Y C15Y 108(2) . .
C14Y N5Y C15Y 110(2) . .
C13Y N5Y Pd3B 112.5(17) . .
C14Y N5Y Pd3B 111.3(17) . .
C15Y N5Y Pd3B 102.3(16) . .
C18Y N6Y C17Y 107(2) . .
C18Y N6Y C16Y 109(2) . .
C17Y N6Y C16Y 108(2) . .
C18Y N6Y Pd3B 116.9(17) . .
C17Y N6Y Pd3B 109.3(16) . .
C16Y N6Y Pd3B 105.5(16) . .
C21Y N7Y C19Y 110(2) . .
C21Y N7Y C20Y 106(2) . .
C19Y N7Y C20Y 107(2) . .
C21Y N7Y Pd4B 109(2) . .
C19Y N7Y Pd4B 113.0(17) . .
C20Y N7Y Pd4B 112.1(17) . .
C23Y N8Y C24Y 110(3) . .
C23Y N8Y C22Y 113(2) . .
C24Y N8Y C22Y 107(2) . .
C23Y N8Y Pd4B 110.2(18) . .
C24Y N8Y Pd4B 113.1(17) . .
C22Y N8Y Pd4B 103.3(18) . .
C27Y N9Y C25Y 110(3) . .
C27Y N9Y C26Y 107(3) . .
C25Y N9Y C26Y 110(2) . .
C27Y N9Y Pd5B 106(2) . .
C25Y N9Y Pd5B 113.3(17) . .
C26Y N9Y Pd5B 109.4(19) . .
C29Y N10Y C30Y 109(3) . .
C29Y N10Y C28Y 118(3) . .
C30Y N10Y C28Y 105(3) . .
C29Y N10Y Pd5B 111(2) . .
C30Y N10Y Pd5B 113.7(18) . .
C28Y N10Y Pd5B 101(2) . .
C35Y N11Y C34Y 111(2) . .
C35Y N11Y C36Y 105.2(18) . .
C34Y N11Y C36Y 110(2) . .
C35Y N11Y Pd6B 112.2(15) . .
C34Y N11Y Pd6B 106.4(15) . .
C36Y N11Y Pd6B 112.7(16) . .
C31Y N12Y C33Y 105(2) . .
C31Y N12Y C32Y 117(2) . .
C33Y N12Y C32Y 107(2) . .
C31Y N12Y Pd6B 107.6(17) . .
C33Y N12Y Pd6B 106.0(15) . .
C32Y N12Y Pd6B 113.5(16) . .
C12G C11G C10G 127(3) . .
C12G C11G C15G 116(2) . .
C10G C11G C15G 116(2) . .
C12G C11G Mn1G 71.0(14) . .
C10G C11G Mn1G 134(2) . .
C15G C11G Mn1G 75.7(15) . .
C13G C12G C11G 104(3) . .
C13G C12G Mn1G 69.3(15) . .
C11G C12G Mn1G 67.6(14) . .
C14G C13G C12G 107(3) . .
C14G C13G Mn1G 70.8(16) . .
C12G C13G Mn1G 70.6(15) . .
C13G C14G C15G 119(3) . .
C13G C14G Mn1G 70.2(16) . .
C15G C14G Mn1G 74.8(15) . .
C14G C15G C11G 94(2) . .
C14G C15G Mn1G 64.7(14) . .
C11G C15G Mn1G 63.1(14) . .
C16G Mn1G C17G 93.2(14) . .
C16G Mn1G C18G 93.5(14) . .
C17G Mn1G C18G 93.0(14) . .
C16G Mn1G C11G 86.8(14) . .
C17G Mn1G C11G 133.0(15) . .
C18G Mn1G C11G 134.0(14) . .
C16G Mn1G C14G 143.6(15) . .
C17G Mn1G C14G 122.4(15) . .
C18G Mn1G C14G 92.0(15) . .
C11G Mn1G C14G 64.2(11) . .
C16G Mn1G C13G 147.4(15) . .
C17G Mn1G C13G 90.9(15) . .
C18G Mn1G C13G 118.6(15) . .
C11G Mn1G C13G 67.2(11) . .
C14G Mn1G C13G 39.0(9) . .
C16G Mn1G C12G 107.3(14) . .
C17G Mn1G C12G 95.1(15) . .
C18G Mn1G C12G 157.2(15) . .
C11G Mn1G C12G 41.4(9) . .
C14G Mn1G C12G 65.7(11) . .
C13G Mn1G C12G 40.1(8) . .
C16G Mn1G C15G 103.2(14) . .
C17G Mn1G C15G 161.3(14) . .
C18G Mn1G C15G 94.8(14) . .
C11G Mn1G C15G 41.2(9) . .
C14G Mn1G C15G 40.4(8) . .
C13G Mn1G C15G 70.4(11) . .
C12G Mn1G C15G 71.7(11) . .
O16G C16G Mn1G 176(4) . .
O17G C17G Mn1G 177(4) . .
O18G C18G Mn1G 173(3) . .
C22G C21G C20G 121(3) . .
C22G C21G C25G 119(3) . .
C20G C21G C25G 120(3) . .
C22G C21G Mn2G 70.8(16) . .
C20G C21G Mn2G 131(3) . .
C25G C21G Mn2G 74.5(16) . .
C23G C22G C21G 102(3) . .
C23G C22G Mn2G 69.2(16) . .
C21G C22G Mn2G 67.3(16) . .
C24G C23G C22G 108(3) . .
C24G C23G Mn2G 69.8(16) . .
C22G C23G Mn2G 70.4(15) . .
C23G C24G C25G 120(3) . .
C23G C24G Mn2G 70.5(16) . .
C25G C24G Mn2G 74.1(16) . .
C24G C25G C21G 91(2) . .
C24G C25G Mn2G 64.6(15) . .
C21G C25G Mn2G 63.5(15) . .
C28G Mn2G C27G 97.0(15) . .
C28G Mn2G C26G 94.3(17) . .
C27G Mn2G C26G 91.6(16) . .
C28G Mn2G C21G 146.2(17) . .
C27G Mn2G C21G 114.0(17) . .
C26G Mn2G C21G 98(2) . .
C28G Mn2G C24G 84.4(17) . .
C27G Mn2G C24G 137.1(17) . .
C26G Mn2G C24G 131(2) . .
C21G Mn2G C24G 63.9(13) . .
C28G Mn2G C23G 96.8(16) . .
C27G Mn2G C23G 98.0(15) . .
C26G Mn2G C23G 164.3(19) . .
C21G Mn2G C23G 66.9(12) . .
C24G Mn2G C23G 39.7(9) . .
C28G Mn2G C22G 136.2(17) . .
C27G Mn2G C22G 84.2(16) . .
C26G Mn2G C22G 129(2) . .
C21G Mn2G C22G 41.9(10) . .
C24G Mn2G C22G 67.0(13) . .
C23G Mn2G C22G 40.4(9) . .
C28G Mn2G C25G 105.9(16) . .
C27G Mn2G C25G 156.0(16) . .
C26G Mn2G C25G 94.0(19) . .
C21G Mn2G C25G 42.0(10) . .
C24G Mn2G C25G 41.3(9) . .
C23G Mn2G C25G 72.3(11) . .
C22G Mn2G C25G 74.3(12) . .
O26G C26G Mn2G 177(5) . .
O27G C27G Mn2G 173(3) . .
O28G C28G Mn2G 175(4) . .
C32G C31G C30G 123(3) . .
C32G C31G C35G 119(3) . .
C30G C31G C35G 117(3) . .
C32G C31G Mn3G 70.5(17) . .
C30G C31G Mn3G 133(4) . .
C35G C31G Mn3G 75.4(17) . .
C33G C32G C31G 102(3) . .
C33G C32G Mn3G 68.8(17) . .
C31G C32G Mn3G 67.9(16) . .
C34G C33G C32G 107(3) . .
C34G C33G Mn3G 70.9(18) . .
C32G C33G Mn3G 70.5(17) . .
C33G C34G C35G 120(3) . .
C33G C34G Mn3G 69.7(17) . .
C35G C34G Mn3G 74.9(17) . .
C34G C35G C31G 92(3) . .
C34G C35G Mn3G 64.6(16) . .
C31G C35G Mn3G 63.3(16) . .
C31G Mn3G C33G 66.9(14) . .
C31G Mn3G C34G 62.9(14) . .
C33G Mn3G C34G 39.5(10) . .
C31G Mn3G C32G 41.6(10) . .
C33G Mn3G C32G 40.7(10) . .
C34G Mn3G C32G 66.3(14) . .
C31G Mn3G C38G 101(3) . .
C33G Mn3G C38G 167(3) . .
C34G Mn3G C38G 132(4) . .
C32G Mn3G C38G 132(3) . .
C31G Mn3G C36G 125(4) . .
C33G Mn3G C36G 99(4) . .
C34G Mn3G C36G 135(4) . .
C32G Mn3G C36G 92(3) . .
C38G Mn3G C36G 92.3(19) . .
C31G Mn3G C35G 41.3(10) . .
C33G Mn3G C35G 71.7(13) . .
C34G Mn3G C35G 40.5(10) . .
C32G Mn3G C35G 73.2(13) . .
C38G Mn3G C35G 96(3) . .
C36G Mn3G C35G 166(4) . .
O36G C36G Mn3G 168(7) . .
O38G C38G Mn3G 158(6) . .
C42G C41G C40G 124(3) . .
C42G C41G C45G 119(3) . .
C40G C41G C45G 117(3) . .
C42G C41G Mn4G 70.1(16) . .
C40G C41G Mn4G 129(4) . .
C45G C41G Mn4G 76.1(17) . .
C43G C42G C41G 102(3) . .
C43G C42G Mn4G 68.5(17) . .
C41G C42G Mn4G 68.0(16) . .
C44G C43G C42G 107(3) . .
C44G C43G C40H 128(3) . .
C42G C43G C40H 124(3) . .
C44G C43G Mn4G 71.1(17) . .
C42G C43G Mn4G 70.4(16) . .
C40H C43G Mn4G 122(7) . .
C43G C44G C45G 119(3) . .
C43G C44G Mn4G 69.3(17) . .
C45G C44G Mn4G 75.3(17) . .
C44G C45G C41G 92(3) . .
C44G C45G Mn4G 64.0(16) . .
C41G C45G Mn4G 62.9(15) . .
C47G Mn4G C46G 90.6(16) . .
C47G Mn4G C48G 93.8(19) . .
C46G Mn4G C48G 91.8(16) . .
C47G Mn4G C41G 116.0(19) . .
C46G Mn4G C41G 153(2) . .
C48G Mn4G C41G 90(2) . .
C47G Mn4G C43G 127(3) . .
C46G Mn4G C43G 95(2) . .
C48G Mn4G C43G 138.4(19) . .
C41G Mn4G C43G 67.2(13) . .
C47G Mn4G C44G 92(2) . .
C46G Mn4G C44G 115(2) . .
C48G Mn4G C44G 152(2) . .
C41G Mn4G C44G 63.5(13) . .
C43G Mn4G C44G 39.6(10) . .
C47G Mn4G C42G 154(2) . .
C46G Mn4G C42G 112(2) . .
C48G Mn4G C42G 98.8(18) . .
C41G Mn4G C42G 41.9(10) . .
C43G Mn4G C42G 41.0(10) . .
C44G Mn4G C42G 67.1(14) . .
C47G Mn4G C45G 80.9(19) . .
C46G Mn4G C45G 153(2) . .
C48G Mn4G C45G 114(2) . .
C41G Mn4G C45G 41.0(10) . .
C43G Mn4G C45G 71.5(13) . .
C44G Mn4G C45G 40.7(9) . .
C42G Mn4G C45G 73.2(13) . .
O46G C46G Mn4G 178(7) . .
O47G C47G Mn4G 177(6) . .
O48G C48G Mn4G 156(5) . .
C52G C51G C50G 122(2) . .
C52G C51G C55G 119(3) . .
C50G C51G C55G 119(2) . .
C52G C51G Mn5G 69.9(16) . .
C50G C51G Mn5G 134(3) . .
C55G C51G Mn5G 75.3(17) . .
C53G C52G C51G 102(3) . .
C53G C52G Mn5G 68.8(16) . .
C51G C52G Mn5G 67.9(16) . .
C54G C53G C52G 107(3) . .
C54G C53G Mn5G 71.1(17) . .
C52G C53G Mn5G 70.0(16) . .
C53G C54G C55G 120(3) . .
C53G C54G Mn5G 69.3(17) . .
C55G C54G Mn5G 74.7(17) . .
C54G C55G C51G 92(3) . .
C54G C55G Mn5G 64.6(16) . .
C51G C55G Mn5G 63.0(15) . .
C56G Mn5G C57G 93.7 . .
C56G Mn5G C58G 85.5 . .
C57G Mn5G C58G 93.6 . .
C56G Mn5G C51G 90.0(18) . .
C57G Mn5G C51G 126.3(16) . .
C58G Mn5G C51G 140.0(16) . .
C56G Mn5G C53G 146.6(18) . .
C57G Mn5G C53G 119.4(19) . .
C58G Mn5G C53G 96.2(18) . .
C51G Mn5G C53G 67.5(13) . .
C56G Mn5G C52G 105.7(18) . .
C57G Mn5G C52G 156.2(18) . .
C58G Mn5G C52G 101.4(16) . .
C51G Mn5G C52G 42.2(10) . .
C53G Mn5G C52G 41.2(10) . .
C56G Mn5G C54G 148.2(17) . .
C57G Mn5G C54G 89.2(18) . .
C58G Mn5G C54G 126.0(18) . .
C51G Mn5G C54G 63.5(13) . .
C53G Mn5G C54G 39.6(10) . .
C52G Mn5G C54G 67.1(13) . .
C56G Mn5G C55G 107.8(17) . .
C57G Mn5G C55G 87.1(16) . .
C58G Mn5G C55G 166.7(18) . .
C51G Mn5G C55G 41.7(10) . .
C53G Mn5G C55G 72.1(12) . .
C52G Mn5G C55G 74.2(13) . .
C54G Mn5G C55G 40.7(9) . .
O56G C56G Mn5G 171.1 . .
O57G C57G Mn5G 177.44(5) . .
O58G C58G Mn5G 164.6 . .
C52M C51M C50M 125(3) . .
C52M C51M C55M 118(3) . .
C50M C51M C55M 117(3) . .
C52M C51M Mn5M 70.3(17) . .
C50M C51M Mn5M 129(4) . .
C55M C51M Mn5M 75.3(17) . .
C53M C52M C51M 103(3) . .
C53M C52M Mn5M 68.8(17) . .
C51M C52M Mn5M 67.9(17) . .
C54M C53M C52M 107(3) . .
C54M C53M Mn5M 70.7(18) . .
C52M C53M Mn5M 70.3(17) . .
C53M C54M C55M 119(3) . .
C53M C54M Mn5M 69.7(17) . .
C55M C54M Mn5M 74.7(17) . .
C54M C55M C51M 93(3) . .
C54M C55M Mn5M 64.5(16) . .
C51M C55M Mn5M 63.3(16) . .
C56M Mn5M C57M 93.5 . .
C56M Mn5M C58M 85.4 . .
C57M Mn5M C58M 93.7 . .
C56M Mn5M C51M 84(4) . .
C57M Mn5M C51M 120(3) . .
C58M Mn5M C51M 145(3) . .
C56M Mn5M C53M 152(4) . .
C57M Mn5M C53M 100(4) . .
C58M Mn5M C53M 118(4) . .
C51M Mn5M C53M 67.4(14) . .
C56M Mn5M C54M 128(4) . .
C57M Mn5M C54M 138(4) . .
C58M Mn5M C54M 98(4) . .
C51M Mn5M C54M 64.0(14) . .
C53M Mn5M C54M 39.6(10) . .
C56M Mn5M C52M 115(3) . .
C57M Mn5M C52M 89(4) . .
C58M Mn5M C52M 159(4) . .
C51M Mn5M C52M 41.8(10) . .
C53M Mn5M C52M 40.9(10) . .
C54M Mn5M C52M 66.9(14) . .
C56M Mn5M C55M 88(4) . .
C57M Mn5M C55M 161(3) . .
C58M Mn5M C55M 105(3) . .
C51M Mn5M C55M 41.4(10) . .
C53M Mn5M C55M 71.5(13) . .
C54M Mn5M C55M 40.7(10) . .
C52M Mn5M C55M 73.1(14) . .
O56M C56M Mn5M 171.1 . .
O57M C57M Mn5M 177.5(2) . .
O58M C58M Mn5M 164.7 . .
C62G C61G C60G 125(3) . .
C62G C61G C65G 118(3) . .
C60G C61G C65G 117(3) . .
C62G C61G Mn6G 70.8(17) . .
C60G C61G Mn6G 124(3) . .
C65G C61G Mn6G 74.9(17) . .
C63G C62G C61G 103(3) . .
C63G C62G Mn6G 68.5(17) . .
C61G C62G Mn6G 67.6(16) . .
C64G C63G C62G 107(3) . .
C64G C63G Mn6G 70.4(18) . .
C62G C63G Mn6G 70.7(17) . .
C63G C64G C65G 120(3) . .
C63G C64G Mn6G 69.9(17) . .
C65G C64G Mn6G 74.6(17) . .
C64G C65G C61G 92(3) . .
C64G C65G Mn6G 64.5(16) . .
C61G C65G Mn6G 63.5(15) . .
C67G Mn6G C68G 93.3 . .
C67G Mn6G C61G 114(2) . .
C68G Mn6G C61G 102(2) . .
C67G Mn6G C64G 102(3) . .
C68G Mn6G C64G 162(2) . .
C61G Mn6G C64G 64.1(14) . .
C67G Mn6G C63G 140(3) . .
C68G Mn6G C63G 126(3) . .
C61G Mn6G C63G 67.6(14) . .
C64G Mn6G C63G 39.8(10) . .
C67G Mn6G C62G 156(2) . .
C68G Mn6G C62G 96(2) . .
C61G Mn6G C62G 41.6(10) . .
C64G Mn6G C62G 66.7(14) . .
C63G Mn6G C62G 40.7(10) . .
C67G Mn6G C65G 85(2) . .
C68G Mn6G C65G 135(2) . .
C61G Mn6G C65G 41.7(10) . .
C64G Mn6G C65G 41.0(10) . .
C63G Mn6G C65G 72.0(13) . .
C62G Mn6G C65G 73.2(13) . .
O67G C67G Mn6G 177.45(9) . .
O68G C68G Mn6G 164.7 . .
C72G C71G C70G 124(3) . .
C72G C71G C75G 119(3) . .
C70G C71G C75G 117(3) . .
C72G C71G Mn7G 69.9(16) . .
C70G C71G Mn7G 130(3) . .
C75G C71G Mn7G 75.1(17) . .
C73G C72G C71G 101(3) . .
C73G C72G Mn7G 69.0(17) . .
C71G C72G Mn7G 68.2(16) . .
C74G C73G C72G 108(3) . .
C74G C73G Mn7G 70.8(17) . .
C72G C73G Mn7G 69.9(16) . .
C73G C74G C75G 119(3) . .
C73G C74G Mn7G 69.7(17) . .
C75G C74G Mn7G 74.8(17) . .
C74G C75G C71G 92(3) . .
C74G C75G Mn7G 64.6(16) . .
C71G C75G Mn7G 63.4(15) . .
C76G Mn7G C77G 92.7 . .
C76G Mn7G C78G 84.9 . .
C77G Mn7G C78G 93.8 . .
C76G Mn7G C71G 116.9(17) . .
C77G Mn7G C71G 102.4(16) . .
C78G Mn7G C71G 151.7(16) . .
C76G Mn7G C73G 137(2) . .
C77G Mn7G C73G 129(2) . .
C78G Mn7G C73G 85.3(16) . .
C71G Mn7G C73G 66.5(13) . .
C76G Mn7G C74G 101(2) . .
C77G Mn7G C74G 163.7(19) . .
C78G Mn7G C74G 96.2(17) . .
C71G Mn7G C74G 63.5(14) . .
C73G Mn7G C74G 39.5(10) . .
C76G Mn7G C72G 158.3(16) . .
C77G Mn7G C72G 96.6(19) . .
C78G Mn7G C72G 113.9(16) . .
C71G Mn7G C72G 41.8(10) . .
C73G Mn7G C72G 41.1(10) . .
C74G Mn7G C72G 67.6(14) . .
C76G Mn7G C75G 85.4(17) . .
C77G Mn7G C75G 133.4(16) . .
C78G Mn7G C75G 132.1(16) . .
C71G Mn7G C75G 41.6(10) . .
C73G Mn7G C75G 71.3(13) . .
C74G Mn7G C75G 40.6(9) . .
C72G Mn7G C75G 74.0(13) . .
O76G C76G Mn7G 171.0 . .
O77G C77G Mn7G 177.4 . .
O78G C78G Mn7G 164.6 . .
C72M C71M C70M 124(3) . .
C72M C71M C75M 118(3) . .
C70M C71M C75M 117(3) . .
C72M C71M Mn7M 70.3(17) . .
C70M C71M Mn7M 130(4) . .
C75M C71M Mn7M 74.9(17) . .
C73M C72M C71M 102(3) . .
C73M C72M Mn7M 69.2(17) . .
C71M C72M Mn7M 67.9(16) . .
C74M C73M C72M 107(3) . .
C74M C73M Mn7M 70.6(18) . .
C72M C73M Mn7M 70.1(17) . .
C73M C74M C75M 120(3) . .
C73M C74M Mn7M 70.0(18) . .
C75M C74M Mn7M 74.4(17) . .
C74M C75M C71M 92(3) . .
C74M C75M Mn7M 64.8(16) . .
C71M C75M Mn7M 63.4(16) . .
C76M Mn7M C77M 92.6 . .
C76M Mn7M C78M 85.3 . .
C77M Mn7M C78M 93.0 . .
C76M Mn7M C71M 138(2) . .
C77M Mn7M C71M 129(2) . .
C78M Mn7M C71M 96(3) . .
C76M Mn7M C74M 90(3) . .
C77M Mn7M C74M 126(2) . .
C78M Mn7M C74M 141(2) . .
C71M Mn7M C74M 63.6(14) . .
C76M Mn7M C73M 113(4) . .
C77M Mn7M C73M 92(2) . .
C78M Mn7M C73M 161(4) . .
C71M Mn7M C73M 67.0(14) . .
C74M Mn7M C73M 39.4(10) . .
C76M Mn7M C72M 154(4) . .
C77M Mn7M C72M 91(2) . .
C78M Mn7M C72M 120(4) . .
C71M Mn7M C72M 41.8(10) . .
C74M Mn7M C72M 66.7(14) . .
C73M Mn7M C72M 40.7(10) . .
C76M Mn7M C75M 97.2(18) . .
C77M Mn7M C75M 163(2) . .
C78M Mn7M C75M 102(2) . .
C71M Mn7M C75M 41.7(10) . .
C74M Mn7M C75M 40.8(10) . .
C73M Mn7M C75M 71.7(13) . .
C72M Mn7M C75M 73.6(13) . .
O76M C76M Mn7M 171.07(5) . .
O77M C77M Mn7M 177.4(2) . .
O78M C78M Mn7M 164.5 . .
C82G C81G C80G 124(3) . .
C82G C81G C85G 118(3) . .
C80G C81G C85G 117(3) . .
C82G C81G Mn8G 70.2(15) . .
C80G C81G Mn8G 124.9(11) . .
C85G C81G Mn8G 75.0(15) . .
C83G C82G C81G 103(3) . .
C83G C82G C80H 130(3) . .
C81G C82G C80H 128(3) . .
C83G C82G Mn8G 68.7(15) . .
C81G C82G Mn8G 68.2(14) . .
C80H C82G Mn8G 127(2) . .
C84G C83G C82G 107(3) . .
C84G C83G Mn8G 70.2(16) . .
C82G C83G Mn8G 70.5(15) . .
C83G C84G C85G 119(3) . .
C83G C84G Mn8G 70.2(16) . .
C85G C84G Mn8G 75.1(16) . .
C84G C85G C81G 93(3) . .
C84G C85G Mn8G 64.0(14) . .
C81G C85G Mn8G 63.7(13) . .
C88G Mn8G C86G 94.1(13) . .
C88G Mn8G C87G 93.9(14) . .
C86G Mn8G C87G 93.3(13) . .
C88G Mn8G C84G 101(4) . .
C86G Mn8G C84G 90(3) . .
C87G Mn8G C84G 164(3) . .
C88G Mn8G C81G 95(3) . .
C86G Mn8G C81G 154(3) . .
C87G Mn8G C81G 111(3) . .
C84G Mn8G C81G 63.9(13) . .
C88G Mn8G C83G 141(3) . .
C86G Mn8G C83G 91(3) . .
C87G Mn8G C83G 125(4) . .
C84G Mn8G C83G 39.6(10) . .
C81G Mn8G C83G 67.0(12) . .
C88G Mn8G C82G 136(3) . .
C86G Mn8G C82G 126(3) . .
C87G Mn8G C82G 99(3) . .
C84G Mn8G C82G 67.0(13) . .
C81G Mn8G C82G 41.6(10) . .
C83G Mn8G C82G 40.7(10) . .
C88G Mn8G C85G 72(3) . .
C86G Mn8G C85G 120(4) . .
C87G Mn8G C85G 144(4) . .
C84G Mn8G C85G 40.9(10) . .
C81G Mn8G C85G 41.3(10) . .
C83G Mn8G C85G 71.5(12) . .
C82G Mn8G C85G 73.0(12) . .
O86G C86G Mn8G 172(6) . .
O87G C87G Mn8G 175(5) . .
O88G C88G Mn8G 179.8(14) . .
O93N N9N O92N 127(4) . .
O93N N9N O91N 112(3) . .
O92N N9N O91N 116(3) . .
O93 N9 O92 124(4) . .
O93 N9 O91 116(4) . .
O92 N9 O91 117(4) . .
O12N N1N O13N 126(3) . .
O12N N1N O11N 118(3) . .
O13N N1N O11N 115(3) . .
O23N N2N O22N 118(3) . .
O23N N2N O21N 111(3) . .
O22N N2N O21N 115(3) . .
O32N N3N O33N 125(4) . .
O32N N3N O31N 116(3) . .
O33N N3N O31N 116(3) . .
O33 N3 O32 127(4) . .
O33 N3 O31 115(3) . .
O32 N3 O31 117(3) . .
O43N N4N O42N 135(3) . .
O43N N4N O41N 110(3) . .
O42N N4N O41N 115(3) . .
O53N N5N O52N 122(3) . .
O53N N5N O51N 115(3) . .
O52N N5N O51N 120(3) . .
O63N N6N O62N 133(3) . .
O63N N6N O61N 111(3) . .
O62N N6N O61N 115(3) . .
O73N N7N O72N 128(3) . .
O73N N7N O71N 114(3) . .
O72N N7N O71N 116(3) . .
O82N N8N O83N 123(2) . .
O82N N8N O81N 117(2) . .
O83N N8N O81N 120(2) . .
O12O N1O O13O 131(4) . .
O12O N1O O11O 115(3) . .
O13O N1O O11O 114(3) . .
O13' N1' O12' 122(4) . .
O13' N1' O11' 111(3) . .
O12' N1' O11' 113(4) . .
O22O N2O O23O 130(4) . .
O22O N2O O21O 111(3) . .
O23O N2O O21O 108(3) . .
O52O N5O O53O 121(3) . .
O52O N5O O51O 120(3) . .
O53O N5O O51O 116(3) . .
O62O N6O O63O 128(3) . .
O62O N6O O61O 116(2) . .
O63O N6O O61O 116(3) . .
O60W N7O O72O 134(6) 4_575 .
O60W N7O O73O 93(5) 4_575 .
O72O N7O O73O 126(4) . .
O60W N7O O71O 65(4) 4_575 .
O72O N7O O71O 112(3) . .
O73O N7O O71O 109(3) . .
N7O O71O O60W 55(3) . 4_575
N7O O73O O60W 43(3) . 4_575
O83O N8O O82O 127(4) . .
O83O N8O O81O 115(3) . .
O82O N8O O81O 113(3) . .
O59W N9O O93O 44(6) . .
O59W N9O O92O 88(6) . .
O93O N9O O92O 128(3) . .
O59W N9O O91O 154(7) . .
O93O N9O O91O 115(3) . .
O92O N9O O91O 116(3) . .
O59W N9O O58W 70(6) . .
O93O N9O O58W 113(4) . .
O92O N9O O58W 22(4) . .
O91O N9O O58W 130(4) . .
N9O O91O O54W 131(4) . .
O58W O92O N9O 111(9) . .
O58W O92O O59W 71(8) . .
N9O O92O O59W 46(4) . .
O59W O93O N9O 68(7) . .
O13P N1P O12P 122(4) . .
O13P N1P O11P 111(3) . .
O12P N1P O11P 113(3) . .
O23P N2P O22P 127(3) . .
O23P N2P O21P 115(3) . .
O22P N2P O21P 116(3) . .
O23Q N20Q O22Q 127(3) . .
O23Q N20Q O21Q 115(3) . .
O22Q N20Q O21Q 117(3) . .
O33P N3P O32P 121(4) . .
O33P N3P O31P 114(4) . .
O32P N3P O31P 115(4) . .
N3P O31P O16Z 132(7) . .
O33Q N3Q O32Q 123(4) . .
O33Q N3Q O31Q 113(4) . .
O32Q N3Q O31Q 115(4) . .
N3Q O31Q O28V 94(9) . .
O33R N3R O32R 128(5) . .
O33R N3R O31R 113(4) . .
O32R N3R O31R 116(4) . .
N3R O33R O16Z 93(8) . .
N4P N4P O42P 173(5) 3_765 .
N4P N4P O41P 63(3) 3_765 3_765
O42P N4P O41P 123(4) . 3_765
N4P N4P O41P 60(3) 3_765 .
O42P N4P O41P 113(3) . .
O41P N4P O41P 124(4) 3_765 .
N4P O41P N4P 56(4) 3_765 .
O53P N5P O52P 129(4) . .
O53P N5P O51P 109(3) . .
O52P N5P O51P 117(4) . .
N5P O51P O62V 146(7) . .
O13W O13Z O2QW 147(5) . .
O31P O16Z O16W 112(6) . .
O31P O16Z O33R 52(4) . .
O16W O16Z O33R 98(5) . .
O9O O57W O59W 122(10) . .
O92O O58W N9O 48(6) . .
O92O O58W O59W 88(9) . .
N9O O58W O59W 46(4) . .
O93O O59W N9O 68(7) . .
O93O O59W O57W 145(10) . .
N9O O59W O57W 146(10) . .
O93O O59W O58W 132(10) . .
N9O O59W O58W 65(6) . .
O57W O59W O58W 83(8) . .
O93O O59W O92O 111(9) . .
N9O O59W O92O 46(4) . .
O57W O59W O92O 103(8) . .
O58W O59W O92O 21(3) . .
N7O O60W O71O 60(3) 4_576 4_576
N7O O60W O73O 44(3) 4_576 4_576
O71O O60W O73O 81(4) 4_576 4_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1A N1A 2.00(2) .
Pd1A N2X 2.05(2) .
Pd1A N4A 2.059(19) .
Pd1A N1X 2.09(2) .
Pd2A N2A 1.997(19) .
Pd2A N7A 2.037(17) .
Pd2A N3X 2.040(17) .
Pd2A N4X 2.045(18) .
Pd3A N6X 2.04(3) .
Pd3A N10A 2.04(2) .
Pd3A N3A 2.05(2) .
Pd3A N5X 2.10(2) .
Pd4A N12A 2.04(2) .
Pd4A N5A 2.041(19) .
Pd4A N7X 2.072(19) .
Pd4A N8X 2.071(19) .
Pd5A N6A 2.00(2) .
Pd5A N8A 2.02(2) .
Pd5A N10X 2.05(3) .
Pd5A N9X 2.07(2) .
Pd6A N11A 2.01(2) .
Pd6A N11X 2.02(3) .
Pd6A N9A 2.034(19) .
Pd6A N12X 2.097(19) .
N1A C1A 1.27(3) .
N1A C5A 1.35(3) .
C1A C2A 1.36(3) .
C2A C3A 1.34(3) .
C3A C4A 1.35(3) .
C3A C61A 1.57(3) .
C4A C5A 1.42(3) .
N2A C6A 1.36(3) .
N2A C10A 1.36(3) .
C6A C7A 1.34(3) .
C7A C8A 1.41(3) .
C8A C9A 1.41(3) .
C8A C62A 1.45(3) .
C9A C10A 1.39(3) .
N3A C11A 1.34(3) .
N3A C15A 1.34(3) .
C11A C12A 1.38(3) .
C12A C13A 1.41(3) .
C13A C14A 1.43(3) .
C13A C63A 1.46(4) .
C14A C15A 1.37(3) .
N4A C20A 1.32(3) .
N4A C16A 1.38(3) .
C16A C17A 1.34(3) .
C17A C18A 1.37(3) .
C18A C19A 1.37(3) .
C18A C64A 1.49(3) .
C19A C20A 1.33(3) .
N5A C21A 1.32(3) .
N5A C25A 1.36(3) .
C21A C22A 1.41(3) .
C22A C23A 1.40(3) .
C23A C24A 1.32(3) .
C23A C65A 1.46(3) .
C24A C25A 1.43(3) .
N6A C30A 1.33(3) .
N6A C26A 1.36(3) .
C26A C27A 1.36(3) .
C27A C28A 1.35(3) .
C28A C29A 1.43(4) .
C28A C66A 1.44(3) .
C29A C30A 1.34(3) .
N7A C31A 1.35(2) .
N7A C35A 1.35(3) .
C31A C32A 1.33(3) .
C32A C33A 1.40(3) .
C33A C34A 1.35(3) .
C33A C67A 1.45(3) .
C34A C35A 1.38(3) .
N8A C40A 1.32(3) .
N8A C36A 1.41(3) .
C36A C37A 1.34(3) .
C37A C38A 1.39(3) .
C38A C39A 1.40(3) .
C38A C68A 1.49(3) .
C39A C40A 1.40(3) .
N9A C45A 1.31(3) .
N9A C41A 1.32(3) .
C41A C42A 1.39(3) .
C42A C43A 1.33(3) .
C43A C44A 1.35(3) .
C43A C69A 1.48(3) .
C44A C45A 1.41(3) .
N10A C46A 1.32(3) .
N10A C50A 1.38(3) .
C46A C47A 1.35(3) .
C47A C48A 1.35(3) .
C48A C49A 1.39(4) .
C48A C70A 1.59(4) .
C49A C50A 1.34(4) .
N11A C51A 1.31(3) .
N11A C55A 1.37(3) .
C51A C52A 1.35(4) .
C52A C53A 1.38(4) .
C53A C71A 1.44(4) .
C53A C54A 1.45(3) .
C54A C55A 1.38(4) .
N12A C56A 1.32(3) .
N12A C60A 1.33(3) .
C56A C57A 1.44(3) .
C57A C58A 1.41(4) .
C58A C59A 1.38(3) .
C58A C72A 1.56(4) .
C59A C60A 1.39(3) .
C61A N63A 1.30(3) .
C61A N61A 1.35(3) .
N61A C62A 1.35(3) .
C62A N62A 1.38(3) .
N62A C63A 1.31(3) .
C63A N63A 1.36(3) .
C64A N66A 1.35(3) .
C64A N64A 1.35(3) .
N64A C65A 1.37(3) .
C65A N65A 1.38(3) .
N65A C66A 1.37(3) .
C66A N66A 1.31(3) .
C67A N67A 1.34(3) .
C67A N69A 1.36(3) .
N67A C68A 1.36(3) .
C68A N68A 1.33(3) .
N68A C69A 1.36(3) .
C69A N69A 1.35(3) .
C70A N70A 1.30(3) .
C70A N72A 1.36(3) .
N70A C71A 1.32(3) .
C71A N71A 1.35(3) .
N71A C72A 1.31(3) .
C72A N72A 1.29(3) .
C1X N1X 1.40(4) .
C2X N1X 1.48(3) .
C3X C4X 1.33(4) .
C3X N1X 1.50(4) .
C4X N2X 1.43(3) .
C5X N2X 1.44(3) .
C6X N2X 1.42(3) .
C7X N3X 1.51(3) .
C8X N3X 1.45(3) .
C9X C10X 1.46(3) .
C9X N3X 1.47(3) .
C10X N4X 1.48(3) .
C11X N4X 1.47(3) .
C12X N4X 1.45(3) .
C13X N6X 1.54(4) .
C14X N6X 1.46(4) .
C15X C16X 1.24(4) .
C15X N6X 1.47(4) .
C16X N5X 1.58(4) .
C17X N5X 1.46(4) .
C18X N5X 1.44(4) .
C19X N7X 1.42(3) .
C20X N7X 1.46(3) .
C21X C22X 1.29(4) .
C21X N7X 1.39(4) .
C22X N8X 1.54(3) .
C23X N8X 1.51(3) .
C24X N8X 1.46(3) .
C25X N9X 1.45(4) .
C26X N9X 1.48(4) .
C27X C28X 1.34(4) .
C27X N9X 1.50(4) .
C28X N10X 1.53(4) .
C29X N10X 1.47(4) .
C30X N10X 1.54(4) .
C31X N11X 1.51(4) .
C32X N11X 1.48(4) .
C33X C34X 1.35(4) .
C33X N11X 1.50(4) .
C34X N12X 1.37(3) .
C35X N12X 1.42(3) .
C36X N12X 1.48(4) .
Pd1B N2Y 2.02(2) .
Pd1B N1B 2.033(19) .
Pd1B N4B 2.045(18) .
Pd1B N1Y 2.05(2) .
Pd2B N7B 2.025(18) .
Pd2B N2B 2.024(17) .
Pd2B N4Y 2.039(16) .
Pd2B N3Y 2.060(19) .
Pd3B N12B 2.030(18) .
Pd3B N3B 2.03(2) .
Pd3B N6Y 2.04(2) .
Pd3B N5Y 2.08(2) .
Pd4B N7Y 2.03(2) .
Pd4B N11B 2.037(19) .
Pd4B N5B 2.038(19) .
Pd4B N8Y 2.05(2) .
Pd5B N9B 2.027(19) .
Pd5B N9Y 2.05(2) .
Pd5B N10Y 2.06(2) .
Pd5B N10B 2.076(18) .
Pd6B N12Y 2.025(19) .
Pd6B N6B 2.028(18) .
Pd6B N11Y 2.050(18) .
Pd6B N8B 2.050(18) .
N1B C1B 1.34(3) .
N1B C5B 1.35(3) .
C1B C2B 1.41(3) .
C2B C3B 1.38(3) .
C3B C4B 1.44(3) .
C3B C61B 1.50(3) .
C4B C5B 1.32(3) .
N2B C6B 1.33(3) .
N2B C10B 1.38(3) .
C6B C7B 1.36(3) .
C7B C8B 1.37(3) .
C8B C9B 1.38(3) .
C8B C62B 1.50(3) .
C9B C10B 1.40(3) .
N3B C11B 1.31(3) .
N3B C15B 1.40(3) .
C11B C12B 1.40(3) .
C12B C13B 1.38(3) .
C13B C14B 1.38(3) .
C13B C63B 1.40(3) .
C14B C15B 1.36(3) .
N4B C20B 1.34(3) .
N4B C16B 1.36(3) .
C16B C17B 1.36(3) .
C17B C18B 1.36(3) .
C18B C19B 1.37(3) .
C18B C64B 1.50(3) .
C19B C20B 1.41(3) .
N5B C21B 1.33(3) .
N5B C25B 1.34(3) .
C21B C22B 1.31(3) .
C22B C23B 1.40(3) .
C23B C24B 1.41(3) .
C23B C65B 1.47(3) .
C24B C25B 1.38(3) .
N6B C30B 1.30(3) .
N6B C26B 1.32(3) .
C26B C27B 1.40(3) .
C27B C28B 1.36(3) .
C28B C29B 1.38(3) .
C28B C66B 1.45(3) .
C29B C30B 1.42(3) .
N7B C35B 1.32(3) .
N7B C31B 1.33(2) .
C31B C32B 1.42(3) .
C32B C33B 1.33(3) .
C33B C34B 1.34(3) .
C33B C67B 1.52(3) .
C34B C35B 1.41(3) .
N8B C36B 1.27(3) .
N8B C40B 1.39(3) .
C36B C37B 1.46(3) .
C37B C38B 1.39(3) .
C38B C39B 1.37(3) .
C38B C68B 1.50(3) .
C39B C40B 1.43(3) .
N9B C41B 1.37(3) .
N9B C45B 1.42(3) .
C41B C42B 1.37(3) .
C42B C43B 1.34(3) .
C43B C44B 1.42(3) .
C43B C69B 1.52(3) .
C44B C45B 1.33(3) .
N10B C46B 1.29(3) .
N10B C50B 1.32(3) .
C46B C47B 1.37(3) .
C47B C48B 1.43(3) .
C48B C49B 1.37(3) .
C48B C70B 1.46(3) .
C49B C50B 1.36(3) .
N11B C51B 1.35(3) .
N11B C55B 1.36(3) .
C51B C52B 1.36(3) .
C52B C53B 1.39(3) .
C53B C54B 1.41(3) .
C53B C71B 1.46(3) .
C54B C55B 1.31(3) .
N12B C60B 1.31(3) .
N12B C56B 1.33(3) .
C56B C57B 1.38(3) .
C57B C58B 1.37(3) .
C58B C59B 1.35(3) .
C58B C72B 1.51(3) .
C59B C60B 1.41(3) .
C61B N63B 1.31(3) .
C61B N61B 1.34(3) .
N61B C62B 1.34(3) .
C62B N62B 1.36(3) .
N62B C63B 1.36(3) .
C63B N63B 1.34(3) .
C64B N64B 1.30(3) .
C64B N66B 1.34(3) .
N64B C65B 1.32(3) .
C65B N65B 1.33(3) .
N65B C66B 1.38(3) .
C66B N66B 1.32(3) .
C67B N69B 1.30(3) .
C67B N67B 1.33(3) .
N67B C68B 1.37(3) .
C68B N68B 1.30(3) .
N68B C69B 1.31(3) .
C69B N69B 1.35(3) .
C70B N70B 1.29(3) .
C70B N72B 1.34(3) .
N70B C71B 1.38(3) .
C71B N71B 1.35(3) .
N71B C72B 1.32(3) .
C72B N72B 1.31(3) .
C1Y N1Y 1.47(3) .
C2Y N1Y 1.46(3) .
C3Y N1Y 1.42(3) .
C3Y C4Y 1.47(4) .
C4Y N2Y 1.50(4) .
C5Y N2Y 1.45(3) .
C6Y N2Y 1.49(3) .
C7Y N3Y 1.40(3) .
C8Y N3Y 1.40(3) .
C9Y C10Y 1.38(3) .
C9Y N3Y 1.56(3) .
C10Y N4Y 1.51(3) .
C11Y N4Y 1.51(3) .
C12Y N4Y 1.47(3) .
C13Y N5Y 1.44(3) .
C14Y N5Y 1.50(3) .
C15Y C16Y 1.41(3) .
C15Y N5Y 1.51(3) .
C16Y N6Y 1.53(3) .
C17Y N6Y 1.48(3) .
C18Y N6Y 1.44(3) .
C19Y N7Y 1.41(3) .
C20Y N7Y 1.49(3) .
C21Y N7Y 1.37(3) .
C21Y C22Y 1.44(4) .
C22Y N8Y 1.50(3) .
C23Y N8Y 1.43(4) .
C24Y N8Y 1.44(3) .
C25Y N9Y 1.45(3) .
C26Y N9Y 1.49(4) .
C27Y C28Y 1.28(4) .
C27Y N9Y 1.43(4) .
C28Y N10Y 1.48(4) .
C29Y N10Y 1.41(4) .
C30Y N10Y 1.44(4) .
C31Y N12Y 1.40(3) .
C32Y N12Y 1.47(3) .
C33Y C34Y 1.41(3) .
C33Y N12Y 1.45(3) .
C34Y N11Y 1.42(3) .
C35Y N11Y 1.40(3) .
C36Y N11Y 1.51(3) .
C10G C11G 1.49(3) .
C11G C12G 1.46(3) .
C11G C15G 1.50(3) .
C11G Mn1G 2.03(3) .
C12G C13G 1.42(3) .
C12G Mn1G 2.08(3) .
C13G C14G 1.38(3) .
C13G Mn1G 2.06(3) .
C14G C15G 1.48(3) .
C14G Mn1G 2.07(3) .
C15G Mn1G 2.21(3) .
Mn1G C16G 1.77(2) .
Mn1G C17G 1.79(2) .
Mn1G C18G 1.79(2) .
C16G O16G 1.20(2) .
C17G O17G 1.15(2) .
C18G O18G 1.18(2) .
C20G C21G 1.48(3) .
C21G C22G 1.47(3) .
C21G C25G 1.52(3) .
C21G Mn2G 2.03(3) .
C22G C23G 1.43(3) .
C22G Mn2G 2.08(3) .
C23G C24G 1.40(3) .
C23G Mn2G 2.06(3) .
C24G C25G 1.50(3) .
C24G Mn2G 2.05(3) .
C25G Mn2G 2.18(3) .
Mn2G C28G 1.79(2) .
Mn2G C27G 1.79(2) .
Mn2G C26G 1.80(2) .
C26G O26G 1.19(3) .
C27G O27G 1.15(2) .
C28G O28G 1.19(2) .
C30G C31G 1.48(3) .
C31G C32G 1.47(3) .
C31G C35G 1.51(4) .
C31G Mn3G 2.04(3) .
C32G C33G 1.44(3) .
C32G Mn3G 2.08(3) .
C33G C34G 1.39(3) .
C33G Mn3G 2.06(3) .
C34G C35G 1.49(3) .
C34G Mn3G 2.07(3) .
C35G Mn3G 2.21(3) .
Mn3G C38G 1.80(2) .
Mn3G C36G 1.799(18) .
C36G O36G 1.141(19) .
C38G O38G 1.15(2) .
C40H C43G 1.48(3) .
C40G C41G 1.48(3) .
C41G C42G 1.47(3) .
C41G C45G 1.50(3) .
C41G Mn4G 2.04(3) .
C42G C43G 1.44(3) .
C42G Mn4G 2.07(3) .
C43G C44G 1.39(3) .
C43G Mn4G 2.04(3) .
C44G C45G 1.50(3) .
C44G Mn4G 2.07(3) .
C45G Mn4G 2.22(3) .
Mn4G C47G 1.80(2) .
Mn4G C46G 1.80(2) .
Mn4G C48G 1.81(2) .
C46G O46G 1.18(3) .
C47G O47G 1.15(3) .
C48G O48G 1.20(3) .
O1F C1F 1.14(2) .
O2F C2F 1.15(3) .
C50G C51G 1.48(3) .
C51G C52G 1.47(3) .
C51G C55G 1.51(3) .
C51G Mn5G 2.03(3) .
C52G C53G 1.44(3) .
C52G Mn5G 2.05(3) .
C53G C54G 1.39(3) .
C53G Mn5G 2.04(3) .
C54G C55G 1.49(3) .
C54G Mn5G 2.06(3) .
C55G Mn5G 2.20(3) .
Mn5G C56G 1.7329 .
Mn5G C57G 1.7626 .
Mn5G C58G 1.7865 .
C56G O56G 1.2017 .
C57G O57G 1.1480 .
C58G O58G 1.1374 .
C50M C51M 1.48(3) .
C51M C52M 1.46(3) .
C51M C55M 1.51(4) .
C51M Mn5M 2.04(3) .
C52M C53M 1.44(3) .
C52M Mn5M 2.07(3) .
C53M C54M 1.39(3) .
C53M Mn5M 2.05(3) .
C54M C55M 1.49(3) .
C54M Mn5M 2.06(3) .
C55M Mn5M 2.20(3) .
Mn5M C56M 1.7278 .
Mn5M C57M 1.7716 .
Mn5M C58M 1.7832 .
C56M O56M 1.1979 .
C57M O57M 1.1534 .
C58M O58M 1.1352 .
C60G C61G 1.49(3) .
C61G C62G 1.46(3) .
C61G C65G 1.51(4) .
C61G Mn6G 2.04(3) .
C62G C63G 1.44(3) .
C62G Mn6G 2.08(3) .
C63G C64G 1.40(3) .
C63G Mn6G 2.05(3) .
C64G C65G 1.50(3) .
C64G Mn6G 2.06(3) .
C65G Mn6G 2.20(3) .
Mn6G C67G 1.7724 .
Mn6G C68G 1.7902 .
C67G O67G 1.1533 .
C68G O68G 1.1374 .
C70G C71G 1.48(3) .
C71G C72G 1.46(3) .
C71G C75G 1.51(3) .
C71G Mn7G 2.04(3) .
C72G C73G 1.44(3) .
C72G Mn7G 2.06(3) .
C73G C74G 1.39(3) .
C73G Mn7G 2.05(3) .
C74G C75G 1.48(3) .
C74G Mn7G 2.06(3) .
C75G Mn7G 2.20(3) .
Mn7G C76G 1.7256 .
Mn7G C77G 1.7680 .
Mn7G C78G 1.7886 .
C76G O76G 1.1936 .
C77G O77G 1.1508 .
C78G O78G 1.1364 .
C70M C71M 1.48(3) .
C71M C72M 1.47(3) .
C71M C75M 1.51(4) .
C71M Mn7M 2.04(3) .
C72M C73M 1.44(3) .
C72M Mn7M 2.07(3) .
C73M C74M 1.39(3) .
C73M Mn7M 2.06(3) .
C74M C75M 1.49(3) .
C74M Mn7M 2.07(3) .
C75M Mn7M 2.20(3) .
Mn7M C76M 1.7355 .
Mn7M C77M 1.7568 .
Mn7M C78M 1.7874 .
C76M O76M 1.2020 .
C77M O77M 1.1435 .
C78M O78M 1.1373 .
C80H C82G 1.48(3) .
C80G C81G 1.49(3) .
C81G C82G 1.46(3) .
C81G C85G 1.51(4) .
C81G Mn8G 2.05(3) .
C82G C83G 1.44(3) .
C82G Mn8G 2.07(3) .
C83G C84G 1.39(3) .
C83G Mn8G 2.05(3) .
C84G C85G 1.49(3) .
C84G Mn8G 2.05(3) .
C85G Mn8G 2.21(3) .
Mn8G C88G 1.78(2) .
Mn8G C86G 1.78(2) .
Mn8G C87G 1.80(2) .
C86G O86G 1.19(3) .
C87G O87G 1.16(2) .
C88G O88G 1.19(2) .
N9N O93N 1.20(2) .
N9N O92N 1.20(2) .
N9N O91N 1.27(2) .
N9 O93 1.20(2) .
N9 O92 1.20(2) .
N9 O91 1.27(2) .
N1N O12N 1.173(18) .
N1N O13N 1.190(19) .
N1N O11N 1.266(19) .
N2N O23N 1.193(19) .
N2N O22N 1.20(2) .
N2N O21N 1.265(19) .
N3N O32N 1.19(2) .
N3N O33N 1.20(2) .
N3N O31N 1.26(2) .
N3 O33 1.20(2) .
N3 O32 1.20(2) .
N3 O31 1.26(2) .
N4N O43N 1.18(2) .
N4N O42N 1.221(19) .
N4N O41N 1.28(2) .
N5N O53N 1.19(2) .
N5N O52N 1.20(2) .
N5N O51N 1.28(2) .
N6N O63N 1.20(2) .
N6N O62N 1.238(19) .
N6N O61N 1.288(19) .
N7N O73N 1.20(2) .
N7N O72N 1.209(19) .
N7N O71N 1.244(19) .
N8N O82N 1.204(18) .
N8N O83N 1.208(18) .
N8N O81N 1.226(17) .
N1O O12O 1.20(2) .
N1O O13O 1.19(2) .
N1O O11O 1.27(2) .
N1' O13' 1.20(2) .
N1' O12' 1.21(2) .
N1' O11' 1.27(2) .
N2O O22O 1.19(2) .
N2O O23O 1.20(2) .
N2O O21O 1.29(2) .
N5O O52O 1.188(18) .
N5O O53O 1.196(19) .
N5O O51O 1.254(17) .
N6O O62O 1.177(18) .
N6O O63O 1.183(19) .
N6O O61O 1.269(17) .
N7O O60W 1.19(7) 4_575
N7O O72O 1.20(2) .
N7O O73O 1.21(2) .
N7O O71O 1.26(2) .
O71O O60W 1.32(7) 4_575
O73O O60W 1.75(8) 4_575
N8O O83O 1.20(2) .
N8O O82O 1.199(19) .
N8O O81O 1.263(19) .
N9O O59W 1.20(10) .
N9O O93O 1.19(2) .
N9O O92O 1.196(19) .
N9O O91O 1.257(19) .
N9O O58W 1.51(7) .
O91O O54W 1.54(7) .
O92O O58W 0.60(7) .
O92O O59W 1.66(11) .
O93O O59W 0.89(12) .
O9O O57W 1.00(8) .
N1P O13P 1.19(2) .
N1P O12P 1.21(2) .
N1P O11P 1.27(2) .
N2P O23P 1.19(2) .
N2P O22P 1.20(2) .
N2P O21P 1.26(2) .
N20Q O23Q 1.19(2) .
N20Q O22Q 1.203(19) .
N20Q O21Q 1.261(19) .
O2QW O13Z 1.79(6) .
N3P O33P 1.20(2) .
N3P O32P 1.20(2) .
N3P O31P 1.27(2) .
O31P O16Z 1.76(10) .
N3Q O33Q 1.20(2) .
N3Q O32Q 1.20(2) .
N3Q O31Q 1.27(2) .
O31Q O28V 1.49(13) .
N3R O33R 1.20(2) .
N3R O32R 1.20(2) .
N3R O31R 1.27(2) .
O33R O16Z 1.78(12) .
N4P N4P 1.16(8) 3_765
N4P O42P 1.20(2) .
N4P O41P 1.22(4) 3_765
N4P O41P 1.25(2) .
O41P N4P 1.22(4) 3_765
N5P O53P 1.18(2) .
N5P O52P 1.20(2) .
N5P O51P 1.27(2) .
O51P O62V 1.78(7) .
O12Y O12Z 1.44(15) .
O13W O13Z 1.12(5) .
O14W O35W 0.90(7) .
O16W O16Z 1.77(9) .
O24W O24Z 1.13(4) .
O33W O33Z 1.62(8) .
O48W O48Z 1.34(7) .
O49W O49X 1.13(8) .
O57W O59W 1.38(9) .
O58W O59W 1.57(11) .
O60W N7O 1.19(7) 4_576
O60W O71O 1.32(7) 4_576
O60W O73O 1.75(8) 4_576
O72V O84V 1.68(5) .
