#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:51:58 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178758 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/12/4101270.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_4101270
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 Mn3.85 N45.75 O101.25 Pd6'
_chemical_formula_weight         4997.67
_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                 99.6656(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.3311(3)
_cell_length_b                   46.3186(6)
_cell_length_c                   46.7200(7)
_cell_measurement_reflns_used    716
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      2
_cell_volume                     51905(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 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0815
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            174984
_diffrn_reflns_theta_full        20.67
_diffrn_reflns_theta_max         20.67
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.9235
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             20240
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.489
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3891
_refine_ls_number_reflns         55515
_refine_ls_number_restraints     3862
_refine_ls_restrained_S_all      1.532
_refine_ls_R_factor_all          0.1738
_refine_ls_R_factor_gt           0.1233
_refine_ls_shift/su_max          0.075
_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          0.3497
_refine_ls_wR_factor_ref         0.3846
_reflns_number_gt                33554
_reflns_number_total             55515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0609250si20060208_045957.cif
_cod_data_source_block           100k_ini
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4101270
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 0.85759(6) 0.94794(4) 0.20528(3) 0.0571(5) Uani 1 1 d . . .
Pd2A Pd 0.57917(5) 0.71574(3) 0.09912(3) 0.0435(4) Uani 1 1 d . . .
Pd3A Pd 0.32026(7) 0.92798(5) 0.19992(4) 0.0799(6) Uani 1 1 d . . .
Pd4A Pd 0.65496(6) 0.92277(3) 0.44648(3) 0.0479(4) Uani 1 1 d . . .
Pd5A Pd 0.92029(6) 0.70559(4) 0.35065(3) 0.0563(5) Uani 1 1 d . . .
Pd6A Pd 0.38369(6) 0.68468(4) 0.34411(3) 0.0694(6) Uani 1 1 d . . .
N1A N 0.7853(6) 0.9277(4) 0.1909(3) 0.054(4) Uani 1 1 d . . .
C1A C 0.7842(10) 0.9017(5) 0.1765(5) 0.070(6) Uani 1 1 d . . .
H1AA H 0.8178 0.8941 0.1716 0.084 Uiso 1 1 calc R . .
C2A C 0.7362(9) 0.8867(5) 0.1691(5) 0.070(6) Uani 1 1 d . . .
H2AA H 0.7376 0.8684 0.1601 0.083 Uiso 1 1 calc R . .
C3A C 0.6857(8) 0.8968(5) 0.1740(4) 0.061(6) Uani 1 1 d . . .
C4A C 0.6868(9) 0.9235(5) 0.1890(4) 0.069(6) Uani 1 1 d . . .
H4AA H 0.6543 0.9314 0.1947 0.083 Uiso 1 1 calc R . .
C5A C 0.7384(9) 0.9375(4) 0.1951(4) 0.057(5) Uani 1 1 d . . .
H5AA H 0.7384 0.9564 0.2031 0.068 Uiso 1 1 calc R . .
N2A N 0.5802(6) 0.7583(3) 0.1084(3) 0.050(4) Uani 1 1 d . . .
C6A C 0.5318(8) 0.7717(4) 0.1126(4) 0.055(5) Uani 1 1 d . . .
H6AA H 0.4973 0.7618 0.1076 0.066 Uiso 1 1 calc R . .
C7A C 0.5322(8) 0.7987(5) 0.1240(4) 0.067(6) Uani 1 1 d . . .
H7AA H 0.4985 0.8075 0.1273 0.080 Uiso 1 1 calc R . .
C8A C 0.5849(8) 0.8141(4) 0.1309(4) 0.052(5) Uani 1 1 d . . .
C9A C 0.6309(7) 0.8014(4) 0.1263(4) 0.057(6) Uani 1 1 d . . .
H9AA H 0.6655 0.8112 0.1310 0.068 Uiso 1 1 calc R . .
C10A C 0.6291(7) 0.7739(5) 0.1148(4) 0.059(6) Uani 1 1 d . . .
H10A H 0.6628 0.7654 0.1111 0.070 Uiso 1 1 calc R . .
N3A N 0.3902(8) 0.9140(4) 0.1853(4) 0.072(5) Uani 1 1 d . . .
C11A C 0.4375(10) 0.9269(5) 0.1921(4) 0.069(6) Uani 1 1 d . . .
H11A H 0.4384 0.9442 0.2031 0.083 Uiso 1 1 calc R . .
C12A C 0.4853(8) 0.9177(5) 0.1846(4) 0.071(6) Uani 1 1 d . . .
H12A H 0.5178 0.9294 0.1888 0.085 Uiso 1 1 calc R . .
C13A C 0.4877(8) 0.8907(5) 0.1706(4) 0.058(5) Uani 1 1 d . . .
C14A C 0.4390(8) 0.8771(5) 0.1629(4) 0.070(6) Uani 1 1 d . . .
H14A H 0.4372 0.8594 0.1525 0.084 Uiso 1 1 calc R . .
C15A C 0.3891(8) 0.8897(6) 0.1706(4) 0.068(6) Uani 1 1 d . . .
H15A H 0.3545 0.8802 0.1649 0.082 Uiso 1 1 calc R . .
N4A N 0.8576(6) 0.9260(4) 0.2438(3) 0.058(4) Uani 1 1 d . . .
C16A C 0.8363(7) 0.9394(4) 0.2653(4) 0.051(5) Uani 1 1 d . . .
H16A H 0.8255 0.9591 0.2634 0.061 Uiso 1 1 calc R . .
C17A C 0.8305(8) 0.9240(5) 0.2900(4) 0.068(6) Uani 1 1 d . . .
H17A H 0.8145 0.9328 0.3051 0.082 Uiso 1 1 calc R . .
C18A C 0.8485(7) 0.8951(5) 0.2925(4) 0.051(5) Uani 1 1 d . . .
C19A C 0.8671(7) 0.8825(4) 0.2705(4) 0.054(5) Uani 1 1 d . . .
H19A H 0.8772 0.8626 0.2718 0.065 Uiso 1 1 calc R . .
C20A C 0.8717(8) 0.8981(5) 0.2456(4) 0.056(5) Uani 1 1 d . . .
H20A H 0.8849 0.8889 0.2298 0.067 Uiso 1 1 calc R . .
N5A N 0.7099(6) 0.9083(4) 0.4218(3) 0.049(4) Uani 1 1 d . . .
C21A C 0.7325(7) 0.8814(5) 0.4248(4) 0.051(5) Uani 1 1 d . . .
H21A H 0.7261 0.8701 0.4408 0.061 Uiso 1 1 calc R . .
C22A C 0.7644(7) 0.8695(4) 0.4057(3) 0.049(5) Uani 1 1 d . . .
H22A H 0.7794 0.8506 0.4086 0.058 Uiso 1 1 calc R . .
C23A C 0.7736(7) 0.8861(5) 0.3824(4) 0.050(5) Uani 1 1 d . . .
C24A C 0.7524(7) 0.9129(5) 0.3781(4) 0.054(5) Uani 1 1 d . . .
H24A H 0.7596 0.9242 0.3622 0.064 Uiso 1 1 calc R . .
C25A C 0.7184(7) 0.9242(4) 0.3982(4) 0.052(5) Uani 1 1 d . . .
H25A H 0.7018 0.9428 0.3950 0.063 Uiso 1 1 calc R . .
N6A N 0.9030(6) 0.7487(3) 0.3497(3) 0.050(4) Uani 1 1 d . . .
C26A C 0.9101(7) 0.7646(5) 0.3268(4) 0.056(5) Uani 1 1 d . . .
H26A H 0.9264 0.7562 0.3117 0.067 Uiso 1 1 calc R . .
C27A C 0.8940(7) 0.7933(5) 0.3248(4) 0.055(5) Uani 1 1 d . . .
H27A H 0.9006 0.8042 0.3086 0.066 Uiso 1 1 calc R . .
C28A C 0.8689(7) 0.8065(5) 0.3455(4) 0.061(6) Uani 1 1 d . . .
C29A C 0.8660(8) 0.7882(6) 0.3702(4) 0.061(6) Uani 1 1 d . . .
H29A H 0.8536 0.7964 0.3866 0.074 Uiso 1 1 calc R . .
C30A C 0.8796(8) 0.7605(6) 0.3711(5) 0.072(6) Uani 1 1 d . . .
H30A H 0.8728 0.7489 0.3869 0.086 Uiso 1 1 calc R . .
N7A N 0.5905(5) 0.7087(3) 0.1429(3) 0.048(4) Uani 1 1 d . . .
C31A C 0.6418(8) 0.7100(4) 0.1590(4) 0.059(6) Uani 1 1 d . . .
H31A H 0.6722 0.7136 0.1491 0.070 Uiso 1 1 calc R . .
C32A C 0.6531(7) 0.7067(4) 0.1879(4) 0.056(5) Uani 1 1 d . . .
H32A H 0.6905 0.7074 0.1979 0.067 Uiso 1 1 calc R . .
C33A C 0.6095(7) 0.7021(4) 0.2031(4) 0.047(5) Uani 1 1 d . . .
C34A C 0.5554(8) 0.7020(4) 0.1865(4) 0.052(5) Uani 1 1 d . . .
H34A H 0.5239 0.7002 0.1959 0.062 Uiso 1 1 calc R . .
C35A C 0.5482(7) 0.7045(4) 0.1574(4) 0.052(5) Uani 1 1 d . . .
H35A H 0.5115 0.7031 0.1467 0.063 Uiso 1 1 calc R . .
N8A N 0.8402(6) 0.7006(4) 0.3257(4) 0.062(5) Uani 1 1 d . . .
C36A C 0.7967(9) 0.6978(5) 0.3394(4) 0.071(7) Uani 1 1 d . . .
H36A H 0.8031 0.6966 0.3600 0.085 Uiso 1 1 calc R . .
C37A C 0.7448(9) 0.6965(6) 0.3252(5) 0.084(8) Uani 1 1 d . . .
H37A H 0.7148 0.6940 0.3356 0.100 Uiso 1 1 calc R . .
C38A C 0.7338(8) 0.6990(4) 0.2941(4) 0.056(5) Uani 1 1 d . . .
C39A C 0.7825(8) 0.7022(5) 0.2814(4) 0.065(6) Uani 1 1 d . . .
H39A H 0.7787 0.7041 0.2609 0.078 Uiso 1 1 calc R . .
C40A C 0.8351(8) 0.7026(5) 0.2977(4) 0.064(6) Uani 1 1 d . . .
H40A H 0.8671 0.7044 0.2886 0.077 Uiso 1 1 calc R . .
N9A N 0.4484(7) 0.6847(4) 0.3225(3) 0.062(5) Uani 1 1 d . . .
C41A C 0.4401(8) 0.6864(5) 0.2932(4) 0.066(6) Uani 1 1 d . . .
H41A H 0.4032 0.6857 0.2827 0.079 Uiso 1 1 calc R . .
C42A C 0.4861(9) 0.6893(5) 0.2774(4) 0.072(7) Uani 1 1 d . . .
H42A H 0.4794 0.6908 0.2568 0.087 Uiso 1 1 calc R . .
C43A C 0.5388(8) 0.6899(5) 0.2924(4) 0.059(6) Uani 1 1 d . . .
C44A C 0.5463(9) 0.6872(5) 0.3224(4) 0.076(7) Uani 1 1 d . . .
H44A H 0.5829 0.6866 0.3334 0.091 Uiso 1 1 calc R . .
C45A C 0.5005(10) 0.6856(5) 0.3362(4) 0.071(6) Uani 1 1 d . . .
H45A H 0.5068 0.6850 0.3568 0.085 Uiso 1 1 calc R . .
N10A N 0.3483(7) 0.9050(5) 0.2357(4) 0.070(5) Uani 1 1 d . . .
C46A C 0.3365(8) 0.8780(7) 0.2402(6) 0.081(7) Uani 1 1 d . . .
H46A H 0.3108 0.8685 0.2257 0.097 Uiso 1 1 calc R . .
C47A C 0.3581(9) 0.8625(5) 0.2640(5) 0.068(6) Uani 1 1 d . . .
H47A H 0.3474 0.8430 0.2661 0.081 Uiso 1 1 calc R . .
C48A C 0.3954(9) 0.8754(7) 0.2849(5) 0.082(8) Uani 1 1 d . . .
C49A C 0.4098(10) 0.9042(6) 0.2827(6) 0.086(7) Uani 1 1 d . . .
H49A H 0.4348 0.9141 0.2971 0.103 Uiso 1 1 calc R . .
C50A C 0.3832(12) 0.9170(6) 0.2567(7) 0.092(9) Uani 1 1 d . . .
H50A H 0.3916 0.9367 0.2541 0.110 Uiso 1 1 calc R . .
N11A N 0.3931(7) 0.7284(4) 0.3446(4) 0.061(5) Uani 1 1 d . . .
C51A C 0.4290(10) 0.7413(7) 0.3656(5) 0.088(8) Uani 1 1 d . . .
H51A H 0.4461 0.7305 0.3819 0.106 Uiso 1 1 calc R . .
C52A C 0.4415(10) 0.7708(7) 0.3635(5) 0.089(8) Uani 1 1 d . . .
H52A H 0.4673 0.7797 0.3785 0.106 Uiso 1 1 calc R . .
C53A C 0.4181(9) 0.7864(6) 0.3411(5) 0.065(6) Uani 1 1 d . . .
C54A C 0.3791(9) 0.7744(6) 0.3195(5) 0.078(7) Uani 1 1 d . . .
H54A H 0.3609 0.7852 0.3034 0.093 Uiso 1 1 calc R . .
C55A C 0.3683(8) 0.7454(7) 0.3229(5) 0.081(8) Uani 1 1 d . . .
H55A H 0.3409 0.7367 0.3087 0.097 Uiso 1 1 calc R . .
N12A N 0.5951(6) 0.9009(5) 0.4188(3) 0.061(5) Uani 1 1 d . . .
C56A C 0.5729(9) 0.9143(6) 0.3948(5) 0.077(7) Uani 1 1 d . . .
H56A H 0.5829 0.9338 0.3918 0.093 Uiso 1 1 calc R . .
C57A C 0.5342(11) 0.9000(7) 0.3736(5) 0.100(9) Uani 1 1 d . . .
H57A H 0.5186 0.9096 0.3561 0.120 Uiso 1 1 calc R . .
C58A C 0.5191(9) 0.8716(6) 0.3787(5) 0.079(7) Uani 1 1 d . . .
C59A C 0.5440(8) 0.8581(5) 0.4036(4) 0.061(5) Uani 1 1 d . . .
H59A H 0.5359 0.8385 0.4073 0.073 Uiso 1 1 calc R . .
C60A C 0.5810(9) 0.8736(6) 0.4229(4) 0.067(6) Uani 1 1 d . . .
H60A H 0.5977 0.8643 0.4403 0.081 Uiso 1 1 calc R . .
C61A C 0.6342(8) 0.8813(5) 0.1649(4) 0.067(6) Uani 1 1 d . . .
N61A N 0.6353(6) 0.8555(4) 0.1523(3) 0.055(4) Uani 1 1 d . . .
C62A C 0.5849(8) 0.8433(5) 0.1448(4) 0.063(6) Uani 1 1 d . . .
N62A N 0.5361(6) 0.8534(4) 0.1509(3) 0.063(5) Uani 1 1 d . . .
C63A C 0.5387(9) 0.8787(6) 0.1639(4) 0.071(6) Uani 1 1 d . . .
N63A N 0.5862(7) 0.8938(4) 0.1718(3) 0.064(5) Uani 1 1 d . . .
C64A C 0.8395(8) 0.8769(6) 0.3192(4) 0.058(6) Uani 1 1 d . . .
N64A N 0.8120(6) 0.8903(3) 0.3380(3) 0.054(4) Uani 1 1 d . . .
C65A C 0.8060(7) 0.8722(6) 0.3607(4) 0.061(6) Uani 1 1 d . . .
N65A N 0.8227(7) 0.8455(4) 0.3640(3) 0.063(5) Uani 1 1 d . . .
C66A C 0.8503(7) 0.8362(5) 0.3434(4) 0.048(5) Uani 1 1 d . . .
N66A N 0.8583(6) 0.8509(4) 0.3203(3) 0.051(4) Uani 1 1 d . . .
C67A C 0.6206(9) 0.6992(4) 0.2349(4) 0.061(6) Uani 1 1 d . . .
N67A N 0.6729(6) 0.7016(3) 0.2488(3) 0.051(4) Uani 1 1 d . . .
C68A C 0.6778(7) 0.6983(4) 0.2777(4) 0.052(5) Uani 1 1 d . . .
N68A N 0.6363(7) 0.6943(4) 0.2925(3) 0.066(5) Uani 1 1 d . . .
C69A C 0.5857(8) 0.6936(5) 0.2765(4) 0.058(6) Uani 1 1 d . . .
N69A N 0.5743(6) 0.6957(4) 0.2480(3) 0.058(4) Uani 1 1 d . . .
C70A C 0.4213(10) 0.8564(7) 0.3119(5) 0.080(7) Uani 1 1 d . . .
N70A N 0.4072(7) 0.8305(5) 0.3136(4) 0.073(6) Uani 1 1 d . . .
C71A C 0.4306(9) 0.8175(6) 0.3381(5) 0.074(7) Uani 1 1 d . . .
N71A N 0.4676(7) 0.8293(6) 0.3587(4) 0.084(6) Uani 1 1 d . . .
C72A C 0.4785(8) 0.8566(6) 0.3538(5) 0.064(6) Uani 1 1 d . . .
N72A N 0.4599(8) 0.8725(5) 0.3317(4) 0.082(6) Uani 1 1 d . . .
C1X C 0.8070(14) 0.9867(7) 0.1591(7) 0.147(12) Uiso 1 1 d . . .
H1XA H 0.8081 0.9973 0.1410 0.221 Uiso 1 1 calc R . .
H1XB H 0.8021 1.0004 0.1745 0.221 Uiso 1 1 calc R . .
H1XC H 0.7757 0.9731 0.1561 0.221 Uiso 1 1 calc R . .
C2X C 0.8640(12) 0.9512(6) 0.1432(6) 0.112(9) Uiso 1 1 d . . .
H2XA H 0.8648 0.9625 0.1256 0.168 Uiso 1 1 calc R . .
H2XB H 0.8320 0.9381 0.1401 0.168 Uiso 1 1 calc R . .
H2XC H 0.8985 0.9400 0.1480 0.168 Uiso 1 1 calc R . .
C3X C 0.9016(14) 0.9933(7) 0.1714(7) 0.141(11) Uiso 1 1 d . . .
H3XA H 0.8870 1.0112 0.1788 0.169 Uiso 1 1 calc R . .
H3XB H 0.9142 0.9976 0.1527 0.169 Uiso 1 1 calc R . .
C4X C 0.9481(11) 0.9814(6) 0.1928(5) 0.096(8) Uiso 1 1 d . . .
H4XA H 0.9669 0.9662 0.1831 0.115 Uiso 1 1 calc R . .
H4XB H 0.9756 0.9970 0.1985 0.115 Uiso 1 1 calc R . .
C5X C 0.9738(12) 0.9479(6) 0.2319(6) 0.119(10) Uiso 1 1 d . . .
H5XA H 1.0092 0.9577 0.2389 0.179 Uiso 1 1 calc R . .
H5XB H 0.9790 0.9337 0.2171 0.179 Uiso 1 1 calc R . .
H5XC H 0.9612 0.9380 0.2482 0.179 Uiso 1 1 calc R . .
C6X C 0.9232(11) 0.9895(6) 0.2424(6) 0.104(8) Uiso 1 1 d . . .
H6XA H 0.9581 0.9997 0.2496 0.157 Uiso 1 1 calc R . .
H6XB H 0.9112 0.9789 0.2585 0.157 Uiso 1 1 calc R . .
H6XC H 0.8944 1.0035 0.2345 0.157 Uiso 1 1 calc R . .
C7X C 0.5223(8) 0.6606(4) 0.0921(4) 0.062(5) Uiso 1 1 d . . .
H7XA H 0.5217 0.6399 0.0874 0.093 Uiso 1 1 calc R . .
H7XB H 0.4933 0.6705 0.0785 0.093 Uiso 1 1 calc R . .
H7XC H 0.5152 0.6631 0.1120 0.093 Uiso 1 1 calc R . .
C8X C 0.6206(8) 0.6552(4) 0.1081(4) 0.061(5) Uiso 1 1 d . . .
H8XA H 0.6171 0.6350 0.1018 0.092 Uiso 1 1 calc R . .
H8XB H 0.6155 0.6566 0.1284 0.092 Uiso 1 1 calc R . .
H8XC H 0.6577 0.6624 0.1062 0.092 Uiso 1 1 calc R . .
C9X C 0.5862(9) 0.6702(4) 0.0590(4) 0.068(6) Uiso 1 1 d . . .
H9XA H 0.6265 0.6717 0.0581 0.082 Uiso 1 1 calc R . .
H9XB H 0.5727 0.6513 0.0510 0.082 Uiso 1 1 calc R . .
C10X C 0.5557(7) 0.6935(4) 0.0417(4) 0.048(5) Uiso 1 1 d . . .
H10B H 0.5645 0.6930 0.0217 0.058 Uiso 1 1 calc R . .
H10C H 0.5151 0.6903 0.0403 0.058 Uiso 1 1 calc R . .
C11X C 0.6260(8) 0.7324(4) 0.0475(4) 0.060(5) Uiso 1 1 d . . .
H11B H 0.6228 0.7356 0.0266 0.089 Uiso 1 1 calc R . .
H11C H 0.6544 0.7177 0.0537 0.089 Uiso 1 1 calc R . .
H11D H 0.6367 0.7505 0.0579 0.089 Uiso 1 1 calc R . .
C12X C 0.5257(8) 0.7420(4) 0.0433(4) 0.056(5) Uiso 1 1 d . . .
H12B H 0.5236 0.7440 0.0222 0.084 Uiso 1 1 calc R . .
H12C H 0.5332 0.7609 0.0526 0.084 Uiso 1 1 calc R . .
H12D H 0.4902 0.7345 0.0474 0.084 Uiso 1 1 calc R . .
C13X C 0.2709(13) 0.9294(7) 0.1376(7) 0.131(11) Uiso 1 1 d . . .
H13A H 0.2568 0.9400 0.1197 0.197 Uiso 1 1 calc R . .
H13B H 0.2411 0.9173 0.1428 0.197 Uiso 1 1 calc R . .
H13C H 0.3022 0.9171 0.1344 0.197 Uiso 1 1 calc R . .
C14X C 0.3309(14) 0.9707(7) 0.1532(7) 0.140(11) Uiso 1 1 d . . .
H14B H 0.3142 0.9804 0.1351 0.209 Uiso 1 1 calc R . .
H14C H 0.3641 0.9601 0.1499 0.209 Uiso 1 1 calc R . .
H14D H 0.3416 0.9852 0.1684 0.209 Uiso 1 1 calc R . .
C15X C 0.2418(12) 0.9663(7) 0.1691(6) 0.118(9) Uiso 1 1 d . . .
H15B H 0.2538 0.9861 0.1754 0.142 Uiso 1 1 calc R . .
H15C H 0.2142 0.9682 0.1510 0.142 Uiso 1 1 calc R . .
C16X C 0.2169(14) 0.9550(7) 0.1887(7) 0.132(11) Uiso 1 1 d . . .
H16B H 0.1921 0.9396 0.1793 0.158 Uiso 1 1 calc R . .
H16C H 0.1927 0.9701 0.1950 0.158 Uiso 1 1 calc R . .
C17X C 0.2178(13) 0.9199(7) 0.2248(7) 0.125(10) Uiso 1 1 d . . .
H17B H 0.1859 0.9285 0.2320 0.188 Uiso 1 1 calc R . .
H17C H 0.2402 0.9087 0.2403 0.188 Uiso 1 1 calc R . .
H17D H 0.2044 0.9072 0.2084 0.188 Uiso 1 1 calc R . .
C18X C 0.2669(12) 0.9634(6) 0.2375(6) 0.120(10) Uiso 1 1 d . . .
H18A H 0.2337 0.9700 0.2449 0.180 Uiso 1 1 calc R . .
H18B H 0.2845 0.9798 0.2293 0.180 Uiso 1 1 calc R . .
H18C H 0.2933 0.9549 0.2534 0.180 Uiso 1 1 calc R . .
C19X C 0.7536(13) 0.9279(7) 0.4895(7) 0.127(10) Uiso 1 1 d . . .
H19B H 0.7812 0.9396 0.5022 0.191 Uiso 1 1 calc R . .
H19C H 0.7723 0.9163 0.4765 0.191 Uiso 1 1 calc R . .
H19D H 0.7346 0.9151 0.5015 0.191 Uiso 1 1 calc R . .
C20X C 0.7404(10) 0.9664(5) 0.4594(5) 0.090(7) Uiso 1 1 d . . .
H20B H 0.7684 0.9764 0.4735 0.135 Uiso 1 1 calc R . .
H20C H 0.7126 0.9804 0.4502 0.135 Uiso 1 1 calc R . .
H20D H 0.7586 0.9573 0.4445 0.135 Uiso 1 1 calc R . .
C21X C 0.6865(13) 0.9600(7) 0.4940(7) 0.131(11) Uiso 1 1 d . . .
H21B H 0.7075 0.9552 0.5134 0.157 Uiso 1 1 calc R . .
H21C H 0.6910 0.9810 0.4913 0.157 Uiso 1 1 calc R . .
C22X C 0.6311(10) 0.9554(5) 0.4951(5) 0.084(7) Uiso 1 1 d . . .
H22B H 0.6126 0.9744 0.4953 0.101 Uiso 1 1 calc R . .
H22C H 0.6285 0.9457 0.5137 0.101 Uiso 1 1 calc R . .
C23X C 0.5690(11) 0.9160(5) 0.4835(5) 0.098(8) Uiso 1 1 d . . .
H23A H 0.5439 0.9249 0.4953 0.148 Uiso 1 1 calc R . .
H23B H 0.5949 0.9030 0.4957 0.148 Uiso 1 1 calc R . .
H23C H 0.5471 0.9049 0.4677 0.148 Uiso 1 1 calc R . .
C24X C 0.5578(10) 0.9585(5) 0.4561(5) 0.087(7) Uiso 1 1 d . . .
H24B H 0.5329 0.9649 0.4693 0.130 Uiso 1 1 calc R . .
H24C H 0.5360 0.9487 0.4394 0.130 Uiso 1 1 calc R . .
H24D H 0.5768 0.9753 0.4495 0.130 Uiso 1 1 calc R . .
C25X C 0.8977(11) 0.6443(6) 0.3658(5) 0.099(8) Uiso 1 1 d . . .
H25B H 0.9089 0.6240 0.3657 0.148 Uiso 1 1 calc R . .
H25C H 0.8600 0.6465 0.3547 0.148 Uiso 1 1 calc R . .
H25D H 0.8981 0.6507 0.3858 0.148 Uiso 1 1 calc R . .
C26X C 0.9377(12) 0.6500(6) 0.3236(6) 0.116(9) Uiso 1 1 d . . .
H26B H 0.9466 0.6294 0.3256 0.174 Uiso 1 1 calc R . .
H26C H 0.9656 0.6597 0.3141 0.174 Uiso 1 1 calc R . .
H26D H 0.9007 0.6524 0.3118 0.174 Uiso 1 1 calc R . .
C27X C 0.9926(15) 0.6600(8) 0.3714(8) 0.154(13) Uiso 1 1 d . . .
H27B H 0.9848 0.6537 0.3906 0.184 Uiso 1 1 calc R . .
H27C H 1.0128 0.6439 0.3638 0.184 Uiso 1 1 calc R . .
C28X C 1.0280(11) 0.6816(6) 0.3763(6) 0.098(8) Uiso 1 1 d . . .
H28A H 1.0541 0.6807 0.3622 0.118 Uiso 1 1 calc R . .
H28B H 1.0501 0.6795 0.3960 0.118 Uiso 1 1 calc R . .
C29X C 1.0332(11) 0.7295(6) 0.3587(6) 0.104(8) Uiso 1 1 d . . .
H29B H 1.0708 0.7315 0.3700 0.156 Uiso 1 1 calc R . .
H29C H 1.0152 0.7485 0.3564 0.156 Uiso 1 1 calc R . .
H29D H 1.0356 0.7215 0.3396 0.156 Uiso 1 1 calc R . .
C30X C 0.9992(11) 0.7216(5) 0.4037(5) 0.095(8) Uiso 1 1 d . . .
H30B H 1.0374 0.7234 0.4142 0.143 Uiso 1 1 calc R . .
H30C H 0.9782 0.7083 0.4141 0.143 Uiso 1 1 calc R . .
H30D H 0.9811 0.7406 0.4022 0.143 Uiso 1 1 calc R . .
C31X C 0.4205(12) 0.6268(6) 0.3598(6) 0.111(9) Uiso 1 1 d . . .
H31B H 0.4147 0.6058 0.3592 0.166 Uiso 1 1 calc R . .
H31C H 0.4256 0.6334 0.3800 0.166 Uiso 1 1 calc R . .
H31D H 0.4538 0.6315 0.3515 0.166 Uiso 1 1 calc R . .
C32X C 0.3644(10) 0.6295(5) 0.3125(5) 0.091(7) Uiso 1 1 d . . .
H32B H 0.3598 0.6085 0.3126 0.137 Uiso 1 1 calc R . .
H32C H 0.3968 0.6345 0.3035 0.137 Uiso 1 1 calc R . .
H32D H 0.3309 0.6384 0.3014 0.137 Uiso 1 1 calc R . .
C33X C 0.3200(12) 0.6355(6) 0.3534(6) 0.110(9) Uiso 1 1 d . . .
H33A H 0.2892 0.6367 0.3367 0.133 Uiso 1 1 calc R . .
H33B H 0.3201 0.6158 0.3616 0.133 Uiso 1 1 calc R . .
C34X C 0.3109(13) 0.6557(7) 0.3745(7) 0.122(10) Uiso 1 1 d . . .
H34B H 0.3376 0.6519 0.3926 0.147 Uiso 1 1 calc R . .
H34C H 0.2728 0.6530 0.3788 0.147 Uiso 1 1 calc R . .
C35X C 0.2665(9) 0.6977(5) 0.3486(5) 0.075(6) Uiso 1 1 d . . .
H35B H 0.2360 0.6971 0.3599 0.112 Uiso 1 1 calc R . .
H35C H 0.2558 0.6868 0.3306 0.112 Uiso 1 1 calc R . .
H35D H 0.2738 0.7178 0.3439 0.112 Uiso 1 1 calc R . .
C36X C 0.3271(11) 0.7046(6) 0.3934(5) 0.103(8) Uiso 1 1 d . . .
H36B H 0.2943 0.7038 0.4030 0.155 Uiso 1 1 calc R . .
H36C H 0.3332 0.7245 0.3878 0.155 Uiso 1 1 calc R . .
H36D H 0.3598 0.6977 0.4068 0.155 Uiso 1 1 calc R . .
N1X N 0.8591(8) 0.9709(5) 0.1674(4) 0.086(6) Uani 1 1 d . . .
N2X N 0.9321(7) 0.9690(4) 0.2195(3) 0.067(5) Uani 1 1 d . . .
N3X N 0.5775(5) 0.6727(3) 0.0896(3) 0.040(4) Uani 1 1 d . . .
N4X N 0.5700(5) 0.7222(3) 0.0544(3) 0.045(4) Uani 1 1 d . . .
N5X N 0.2513(9) 0.9423(6) 0.2156(4) 0.106(7) Uani 1 1 d . . .
N6X N 0.2906(8) 0.9507(6) 0.1621(5) 0.116(8) Uani 1 1 d . . .
N7X N 0.7147(5) 0.9459(3) 0.4732(3) 0.040(3) Uani 1 1 d . . .
N8X N 0.5999(6) 0.9381(4) 0.4716(3) 0.059(4) Uani 1 1 d . . .
N9X N 0.9381(8) 0.6626(4) 0.3521(4) 0.084(6) Uani 1 1 d . . .
N10X N 1.0004(7) 0.7102(4) 0.3740(4) 0.075(5) Uani 1 1 d . . .
N11X N 0.3732(7) 0.6408(4) 0.3435(3) 0.078(6) Uani 1 1 d . . .
N12X N 0.3172(7) 0.6849(4) 0.3657(3) 0.077(6) Uani 1 1 d . . .
Pd1B Pd -0.22019(6) 0.58257(3) 0.16823(3) 0.0533(4) Uani 1 1 d . . .
Pd2B Pd 0.32345(5) 0.57907(3) 0.18709(3) 0.0428(4) Uani 1 1 d . . .
Pd3B Pd 0.06814(6) 0.81651(4) 0.25058(3) 0.0538(4) Uani 1 1 d . . .
Pd4B Pd -0.25725(5) 0.80922(3) -0.00328(3) 0.0481(4) Uani 1 1 d . . .
Pd5B Pd 0.28369(6) 0.80126(4) 0.01345(3) 0.0544(4) Uani 1 1 d . . .
Pd6B Pd -0.00824(6) 0.56860(3) -0.06685(3) 0.0497(4) Uani 1 1 d . . .
N1B N -0.1433(6) 0.6013(4) 0.1797(3) 0.055(4) Uani 1 1 d . . .
C1B C -0.0963(8) 0.5883(5) 0.1767(4) 0.062(6) Uani 1 1 d . . .
H1BA H -0.0981 0.5688 0.1701 0.075 Uiso 1 1 calc R . .
C2B C -0.0455(8) 0.6010(4) 0.1824(4) 0.056(5) Uani 1 1 d . . .
H2BA H -0.0128 0.5907 0.1802 0.067 Uiso 1 1 calc R . .
C3B C -0.0424(7) 0.6292(5) 0.1914(4) 0.060(6) Uani 1 1 d . . .
C4B C -0.0927(7) 0.6444(4) 0.1948(4) 0.054(5) Uani 1 1 d . . .
H4BA H -0.0916 0.6639 0.2013 0.065 Uiso 1 1 calc R . .
C5B C -0.1416(8) 0.6297(5) 0.1883(4) 0.061(6) Uani 1 1 d . . .
H5BA H -0.1755 0.6394 0.1896 0.073 Uiso 1 1 calc R . .
N2B N 0.2546(6) 0.5996(4) 0.1964(3) 0.048(4) Uani 1 1 d . . .
C6B C 0.2561(6) 0.6275(4) 0.2035(3) 0.043(5) Uani 1 1 d . . .
H6BA H 0.2910 0.6372 0.2065 0.051 Uiso 1 1 calc R . .
C7B C 0.2097(7) 0.6426(4) 0.2065(4) 0.053(5) Uani 1 1 d . . .
H7BA H 0.2123 0.6623 0.2123 0.063 Uiso 1 1 calc R . .
C8B C 0.1573(7) 0.6285(5) 0.2008(4) 0.056(5) Uani 1 1 d . . .
C9B C 0.1555(7) 0.5997(5) 0.1940(4) 0.069(6) Uani 1 1 d . . .
H9BA H 0.1212 0.5894 0.1913 0.082 Uiso 1 1 calc R . .
C10B C 0.2051(7) 0.5858(5) 0.1912(4) 0.070(6) Uani 1 1 d . . .
H10D H 0.2041 0.5661 0.1855 0.085 Uiso 1 1 calc R . .
N3B N 0.0672(6) 0.7729(3) 0.2402(3) 0.049(4) Uani 1 1 d . . .
C11B C 0.0185(8) 0.7601(5) 0.2329(4) 0.056(5) Uani 1 1 d . . .
H11E H -0.0149 0.7704 0.2340 0.067 Uiso 1 1 calc R . .
C12B C 0.0159(7) 0.7313(5) 0.2235(4) 0.055(5) Uani 1 1 d . . .
H12E H -0.0193 0.7223 0.2178 0.066 Uiso 1 1 calc R . .
C13B C 0.0631(8) 0.7165(5) 0.2225(4) 0.054(5) Uani 1 1 d . . .
C14B C 0.1145(7) 0.7294(5) 0.2306(3) 0.053(5) Uani 1 1 d . . .
H14E H 0.1480 0.7192 0.2295 0.064 Uiso 1 1 calc R . .
C15B C 0.1156(8) 0.7580(5) 0.2404(4) 0.067(6) Uani 1 1 d . . .
H15D H 0.1504 0.7671 0.2472 0.081 Uiso 1 1 calc R . .
N4B N -0.2193(6) 0.6004(4) 0.1280(3) 0.052(4) Uani 1 1 d . . .
C16B C -0.2346(7) 0.6276(5) 0.1231(4) 0.053(5) Uani 1 1 d . . .
H16C H -0.2513 0.6378 0.1371 0.063 Uiso 1 1 calc R . .
C17B C -0.2262(7) 0.6416(4) 0.0967(4) 0.055(5) Uani 1 1 d . . .
H17E H -0.2369 0.6612 0.0932 0.066 Uiso 1 1 calc R . .
C18B C -0.2025(7) 0.6266(4) 0.0766(4) 0.045(5) Uani 1 1 d . . .
C19B C -0.1885(8) 0.5977(5) 0.0825(5) 0.067(6) Uani 1 1 d . . .
H19E H -0.1730 0.5864 0.0689 0.080 Uiso 1 1 calc R . .
C20B C -0.1973(7) 0.5857(5) 0.1086(5) 0.062(6) Uani 1 1 d . . .
H20E H -0.1872 0.5661 0.1126 0.074 Uiso 1 1 calc R . .
N5B N -0.2404(6) 0.7667(3) 0.0035(3) 0.048(4) Uani 1 1 d . . .
C21B C -0.2189(8) 0.7505(5) -0.0157(4) 0.063(6) Uani 1 1 d . . .
H21C H -0.2155 0.7587 -0.0340 0.075 Uiso 1 1 calc R . .
C22B C -0.2025(8) 0.7236(5) -0.0104(4) 0.064(6) Uani 1 1 d . . .
H22C H -0.1853 0.7136 -0.0244 0.077 Uiso 1 1 calc R . .
C23B C -0.2096(7) 0.7097(4) 0.0149(4) 0.049(5) Uani 1 1 d . . .
C24B C -0.2344(7) 0.7251(5) 0.0342(4) 0.056(5) Uani 1 1 d . . .
H24E H -0.2406 0.7164 0.0518 0.067 Uiso 1 1 calc R . .
C25B C -0.2505(7) 0.7534(4) 0.0280(4) 0.049(5) Uani 1 1 d . . .
H25E H -0.2691 0.7637 0.0412 0.059 Uiso 1 1 calc R . .
N6B N -0.0599(6) 0.5903(4) -0.0455(3) 0.047(4) Uani 1 1 d . . .
C26B C -0.0714(8) 0.5788(5) -0.0208(5) 0.065(6) Uani 1 1 d . . .
H26E H -0.0586 0.5599 -0.0155 0.078 Uiso 1 1 calc R . .
C27B C -0.1031(8) 0.5947(5) -0.0020(4) 0.059(5) Uani 1 1 d . . .
H27C H -0.1106 0.5863 0.0156 0.070 Uiso 1 1 calc R . .
C28B C -0.1209(7) 0.6207(4) -0.0098(4) 0.049(5) Uani 1 1 d . . .
C29B C -0.1078(8) 0.6328(4) -0.0353(4) 0.053(5) Uani 1 1 d . . .
H29E H -0.1195 0.6519 -0.0407 0.064 Uiso 1 1 calc R . .
C30B C -0.0787(7) 0.6175(4) -0.0524(4) 0.050(5) Uani 1 1 d . . .
H30E H -0.0711 0.6260 -0.0699 0.060 Uiso 1 1 calc R . .
N7B N 0.2991(6) 0.5936(3) 0.1462(3) 0.044(4) Uani 1 1 d . . .
C31B C 0.2619(8) 0.5804(4) 0.1259(5) 0.053(5) Uani 1 1 d . . .
H31E H 0.2519 0.5611 0.1295 0.063 Uiso 1 1 calc R . .
C32B C 0.2379(7) 0.5926(4) 0.1008(4) 0.046(5) Uani 1 1 d . . .
H32E H 0.2105 0.5826 0.0876 0.055 Uiso 1 1 calc R . .
C33B C 0.2541(7) 0.6202(4) 0.0947(4) 0.045(5) Uani 1 1 d . . .
C34B C 0.2911(8) 0.6340(5) 0.1128(4) 0.056(5) Uani 1 1 d . . .
H34D H 0.3026 0.6529 0.1087 0.067 Uiso 1 1 calc R . .
C35B C 0.3140(7) 0.6196(6) 0.1395(4) 0.062(6) Uani 1 1 d . . .
H35E H 0.3412 0.6295 0.1530 0.075 Uiso 1 1 calc R . .
N8B N 0.0549(6) 0.5881(4) -0.0398(3) 0.053(4) Uani 1 1 d . . .
C36B C 0.0726(9) 0.6149(6) -0.0455(4) 0.068(6) Uani 1 1 d . . .
H36E H 0.0576 0.6233 -0.0637 0.081 Uiso 1 1 calc R . .
C37B C 0.1113(9) 0.6310(5) -0.0265(5) 0.070(6) Uani 1 1 d . . .
H37B H 0.1237 0.6495 -0.0312 0.084 Uiso 1 1 calc R . .
C38B C 0.1311(7) 0.6167(5) 0.0016(4) 0.059(6) Uani 1 1 d . . .
C39B C 0.1149(8) 0.5886(5) 0.0069(4) 0.063(6) Uani 1 1 d . . .
H39B H 0.1296 0.5789 0.0244 0.075 Uiso 1 1 calc R . .
C40B C 0.0765(8) 0.5752(4) -0.0144(4) 0.054(5) Uiso 1 1 d . . .
H40B H 0.0649 0.5561 -0.0110 0.065 Uiso 1 1 calc R . .
N9B N 0.2652(7) 0.7596(4) 0.0202(3) 0.058(4) Uani 1 1 d . . .
C41B C 0.2901(8) 0.7452(5) 0.0450(4) 0.061(6) Uani 1 1 d . . .
H41B H 0.3178 0.7548 0.0584 0.073 Uiso 1 1 calc R . .
C42B C 0.2754(8) 0.7166(5) 0.0507(4) 0.055(5) Uani 1 1 d . . .
H42B H 0.2919 0.7073 0.0682 0.065 Uiso 1 1 calc R . .
C43B C 0.2379(8) 0.7026(4) 0.0312(4) 0.049(5) Uani 1 1 d . . .
C44B C 0.2085(8) 0.7179(5) 0.0071(4) 0.057(5) Uani 1 1 d . . .
H44B H 0.1783 0.7092 -0.0054 0.069 Uiso 1 1 calc R . .
C45B C 0.2252(9) 0.7463(5) 0.0023(5) 0.072(6) Uani 1 1 d . . .
H45B H 0.2073 0.7562 -0.0145 0.086 Uiso 1 1 calc R . .
N10B N 0.2178(6) 0.8112(4) 0.0329(3) 0.055(4) Uani 1 1 d . . .
C46B C 0.1663(9) 0.8119(4) 0.0175(4) 0.062(6) Uani 1 1 d . . .
H46B H 0.1623 0.8105 -0.0030 0.075 Uiso 1 1 calc R . .
C47B C 0.1176(7) 0.8146(5) 0.0300(4) 0.061(6) Uani 1 1 d . . .
H47C H 0.0816 0.8148 0.0183 0.073 Uiso 1 1 calc R . .
C48B C 0.1240(9) 0.8169(5) 0.0601(4) 0.068(6) Uani 1 1 d . . .
C49B C 0.1781(8) 0.8189(5) 0.0757(4) 0.067(6) Uani 1 1 d . . .
H49B H 0.1843 0.8234 0.0958 0.081 Uiso 1 1 calc R . .
C50B C 0.2226(8) 0.8141(5) 0.0611(4) 0.068(6) Uani 1 1 d . . .
H50B H 0.2589 0.8128 0.0724 0.081 Uiso 1 1 calc R . .
N11B N -0.1790(6) 0.8168(4) 0.0215(4) 0.060(4) Uani 1 1 d . . .
C51B C -0.1725(8) 0.8173(5) 0.0499(4) 0.072(7) Uani 1 1 d . . .
H51B H -0.2048 0.8158 0.0588 0.087 Uiso 1 1 calc R . .
C52B C -0.1220(8) 0.8198(5) 0.0673(4) 0.067(6) Uani 1 1 d . . .
H52B H -0.1191 0.8220 0.0878 0.081 Uiso 1 1 calc R . .
C53B C -0.0753(7) 0.8191(5) 0.0544(4) 0.058(6) Uani 1 1 d . . .
C54B C -0.0824(8) 0.8191(5) 0.0233(4) 0.064(6) Uani 1 1 d . . .
H54C H -0.0510 0.8204 0.0138 0.077 Uiso 1 1 calc R . .
C55B C -0.1345(7) 0.8171(4) 0.0078(4) 0.055(5) Uani 1 1 d . . .
H55B H -0.1397 0.8160 -0.0128 0.066 Uiso 1 1 calc R . .
N12B N 0.0577(6) 0.8245(4) 0.2072(3) 0.056(4) Uani 1 1 d . . .
C56B C 0.1029(7) 0.8229(5) 0.1935(4) 0.062(6) Uani 1 1 d . . .
H56B H 0.1391 0.8210 0.2048 0.075 Uiso 1 1 calc R . .
C57B C 0.0975(8) 0.8240(4) 0.1642(4) 0.058(6) Uani 1 1 d . . .
H57B H 0.1297 0.8243 0.1552 0.070 Uiso 1 1 calc R . .
C58B C 0.0448(8) 0.8248(5) 0.1472(4) 0.058(6) Uani 1 1 d . . .
C59B C -0.0015(7) 0.8260(5) 0.1602(4) 0.068(6) Uani 1 1 d . . .
H59B H -0.0379 0.8269 0.1491 0.081 Uiso 1 1 calc R . .
C60B C 0.0078(9) 0.8257(5) 0.1911(4) 0.066(6) Uani 1 1 d . . .
H60B H -0.0238 0.8264 0.2007 0.079 Uiso 1 1 calc R . .
C61B C 0.0106(7) 0.6467(6) 0.1984(4) 0.062(6) Uani 1 1 d . . .
N61B N 0.0578(6) 0.6303(3) 0.1963(3) 0.054(4) Uani 1 1 d . . .
C62B C 0.1052(8) 0.6444(5) 0.2029(4) 0.055(5) Uani 1 1 d . . .
N62B N 0.1095(6) 0.6723(4) 0.2123(3) 0.055(4) Uani 1 1 d . . .
C63B C 0.0618(8) 0.6850(5) 0.2130(4) 0.055(5) Uani 1 1 d . . .
N63B N 0.0112(6) 0.6739(4) 0.2062(3) 0.051(4) Uani 1 1 d . . .
C64B C -0.1897(8) 0.6406(5) 0.0498(4) 0.061(5) Uani 1 1 d . . .
N64B N -0.2038(6) 0.6673(4) 0.0453(3) 0.049(4) Uani 1 1 d . . .
C65B C -0.1925(8) 0.6791(5) 0.0218(4) 0.056(5) Uani 1 1 d . . .
N65B N -0.1662(6) 0.6645(4) 0.0022(3) 0.064(5) Uani 1 1 d . . .
C66B C -0.1522(7) 0.6378(4) 0.0102(4) 0.050(5) Uani 1 1 d . . .
N66B N -0.1632(6) 0.6245(3) 0.0325(3) 0.053(4) Uani 1 1 d . . .
C67B C 0.2288(9) 0.6351(5) 0.0667(4) 0.060(6) Uani 1 1 d . . .
N67B N 0.1910(7) 0.6199(4) 0.0472(4) 0.061(4) Uani 1 1 d . . .
C68B C 0.1709(8) 0.6343(6) 0.0231(4) 0.057(6) Uani 1 1 d . . .
N68B N 0.1822(6) 0.6598(4) 0.0174(3) 0.053(4) Uani 1 1 d . . .
C69B C 0.2184(9) 0.6732(5) 0.0376(5) 0.068(6) Uani 1 1 d . . .
N69B N 0.2430(6) 0.6617(4) 0.0626(4) 0.060(4) Uani 1 1 d . . .
C70B C 0.0745(8) 0.8201(4) 0.0732(4) 0.055(5) Uani 1 1 d . . .
N70B N 0.0248(6) 0.8195(4) 0.0574(3) 0.057(4) Uani 1 1 d . . .
C71B C -0.0186(8) 0.8204(5) 0.0716(4) 0.065(6) Uani 1 1 d . . .
N71B N -0.0142(6) 0.8231(4) 0.1010(3) 0.058(5) Uani 1 1 d . . .
C72B C 0.0354(8) 0.8229(4) 0.1149(4) 0.059(6) Uani 1 1 d . . .
N72B N 0.0841(6) 0.8209(4) 0.1026(4) 0.067(5) Uani 1 1 d . . .
C1Y C -0.2244(10) 0.5850(5) 0.2300(5) 0.091(7) Uiso 1 1 d . . .
H1YA H -0.2241 0.5759 0.2489 0.136 Uiso 1 1 calc R . .
H1YB H -0.2594 0.5957 0.2243 0.136 Uiso 1 1 calc R . .
H1YC H -0.1929 0.5984 0.2312 0.136 Uiso 1 1 calc R . .
C2Y C -0.1684(10) 0.5469(5) 0.2180(5) 0.092(7) Uiso 1 1 d . . .
H2YA H -0.1689 0.5384 0.2372 0.138 Uiso 1 1 calc R . .
H2YB H -0.1360 0.5597 0.2190 0.138 Uiso 1 1 calc R . .
H2YC H -0.1661 0.5316 0.2039 0.138 Uiso 1 1 calc R . .
C3Y C -0.2698(9) 0.5443(5) 0.2053(5) 0.082(7) Uiso 1 1 d . . .
H3YA H -0.2600 0.5254 0.1977 0.098 Uiso 1 1 calc R . .
H3YB H -0.2811 0.5409 0.2245 0.098 Uiso 1 1 calc R . .
C4Y C -0.3150(9) 0.5564(5) 0.1861(5) 0.079(7) Uiso 1 1 d . . .
H4YA H -0.3287 0.5738 0.1950 0.095 Uiso 1 1 calc R . .
H4YB H -0.3459 0.5424 0.1822 0.095 Uiso 1 1 calc R . .
C5Y C -0.2948(10) 0.5386(5) 0.1390(5) 0.084(7) Uiso 1 1 d . . .
H5YA H -0.3323 0.5303 0.1346 0.126 Uiso 1 1 calc R . .
H5YB H -0.2689 0.5242 0.1490 0.126 Uiso 1 1 calc R . .
H5YC H -0.2825 0.5445 0.1210 0.126 Uiso 1 1 calc R . .
C6Y C -0.3405(8) 0.5856(4) 0.1413(4) 0.069(6) Uiso 1 1 d . . .
H6YA H -0.3766 0.5757 0.1368 0.103 Uiso 1 1 calc R . .
H6YB H -0.3286 0.5916 0.1232 0.103 Uiso 1 1 calc R . .
H6YC H -0.3442 0.6026 0.1533 0.103 Uiso 1 1 calc R . .
C7Y C 0.3103(9) 0.5417(5) 0.2356(5) 0.077(6) Uiso 1 1 d . . .
H7YA H 0.3223 0.5347 0.2555 0.115 Uiso 1 1 calc R . .
H7YB H 0.3105 0.5256 0.2220 0.115 Uiso 1 1 calc R . .
H7YC H 0.2725 0.5496 0.2337 0.115 Uiso 1 1 calc R . .
C8Y C 0.3555(9) 0.5880(5) 0.2511(4) 0.074(6) Uiso 1 1 d . . .
H8YA H 0.3682 0.5795 0.2703 0.111 Uiso 1 1 calc R . .
H8YB H 0.3192 0.5973 0.2508 0.111 Uiso 1 1 calc R . .
H8YC H 0.3826 0.6025 0.2470 0.111 Uiso 1 1 calc R . .
C9Y C 0.4092(9) 0.5540(5) 0.2288(5) 0.079(7) Uiso 1 1 d . . .
H9YA H 0.4357 0.5704 0.2315 0.095 Uiso 1 1 calc R . .
H9YB H 0.4196 0.5405 0.2452 0.095 Uiso 1 1 calc R . .
C10Y C 0.4128(9) 0.5397(5) 0.2025(4) 0.071(6) Uiso 1 1 d . . .
H10E H 0.3898 0.5220 0.2009 0.085 Uiso 1 1 calc R . .
H10F H 0.4519 0.5342 0.2021 0.085 Uiso 1 1 calc R . .
C11Y C 0.3796(9) 0.5399(5) 0.1507(4) 0.073(6) Uiso 1 1 d . . .
H11F H 0.4141 0.5309 0.1470 0.110 Uiso 1 1 calc R . .
H11G H 0.3633 0.5515 0.1339 0.110 Uiso 1 1 calc R . .
H11H H 0.3531 0.5248 0.1541 0.110 Uiso 1 1 calc R . .
C12Y C 0.4350(8) 0.5797(4) 0.1722(4) 0.061(5) Uiso 1 1 d . . .
H12F H 0.4673 0.5690 0.1678 0.091 Uiso 1 1 calc R . .
H12G H 0.4463 0.5917 0.1895 0.091 Uiso 1 1 calc R . .
H12H H 0.4200 0.5920 0.1557 0.091 Uiso 1 1 calc R . .
C13Y C 0.0106(9) 0.8712(5) 0.2534(5) 0.074(6) Uiso 1 1 d . . .
H13D H 0.0110 0.8916 0.2589 0.112 Uiso 1 1 calc R . .
H13E H -0.0152 0.8606 0.2636 0.112 Uiso 1 1 calc R . .
H13F H -0.0015 0.8693 0.2324 0.112 Uiso 1 1 calc R . .
C14Y C 0.1063(10) 0.8781(5) 0.2471(5) 0.089(7) Uiso 1 1 d . . .
H14F H 0.1036 0.8982 0.2531 0.134 Uiso 1 1 calc R . .
H14G H 0.0968 0.8767 0.2260 0.134 Uiso 1 1 calc R . .
H14H H 0.1445 0.8711 0.2534 0.134 Uiso 1 1 calc R . .
C15Y C 0.0838(10) 0.8604(5) 0.2943(5) 0.081(7) Uiso 1 1 d . . .
H15E H 0.1249 0.8596 0.2992 0.097 Uiso 1 1 calc R . .
H15F H 0.0711 0.8787 0.3021 0.097 Uiso 1 1 calc R . .
C16Y C 0.0600(10) 0.8365(5) 0.3072(5) 0.082(7) Uiso 1 1 d . . .
H16D H 0.0189 0.8384 0.3039 0.099 Uiso 1 1 calc R . .
H16E H 0.0734 0.8364 0.3284 0.099 Uiso 1 1 calc R . .
C17Y C 0.1368(9) 0.8015(5) 0.3070(5) 0.081(7) Uiso 1 1 d . . .
H17F H 0.1396 0.7976 0.3279 0.121 Uiso 1 1 calc R . .
H17G H 0.1602 0.8181 0.3042 0.121 Uiso 1 1 calc R . .
H17H H 0.1493 0.7845 0.2974 0.121 Uiso 1 1 calc R . .
C18Y C 0.0416(9) 0.7847(5) 0.3018(5) 0.072(6) Uiso 1 1 d . . .
H18D H 0.0480 0.7824 0.3230 0.108 Uiso 1 1 calc R . .
H18E H 0.0514 0.7668 0.2928 0.108 Uiso 1 1 calc R . .
H18F H 0.0023 0.7892 0.2950 0.108 Uiso 1 1 calc R . .
C19Y C -0.2810(10) 0.8672(5) 0.0145(5) 0.088(7) Uiso 1 1 d . . .
H19F H -0.2890 0.8876 0.0102 0.132 Uiso 1 1 calc R . .
H19G H -0.2467 0.8656 0.0288 0.132 Uiso 1 1 calc R . .
H19H H -0.3120 0.8585 0.0223 0.132 Uiso 1 1 calc R . .
C20Y C -0.2264(10) 0.8672(5) -0.0227(5) 0.087(7) Uiso 1 1 d . . .
H20F H -0.2357 0.8875 -0.0266 0.131 Uiso 1 1 calc R . .
H20G H -0.2200 0.8577 -0.0406 0.131 Uiso 1 1 calc R . .
H20H H -0.1926 0.8658 -0.0080 0.131 Uiso 1 1 calc R . .
C21Y C -0.3213(10) 0.8539(6) -0.0335(5) 0.093(7) Uiso 1 1 d . . .
H21D H -0.3098 0.8515 -0.0527 0.111 Uiso 1 1 calc R . .
H21E H -0.3387 0.8732 -0.0331 0.111 Uiso 1 1 calc R . .
C22Y C -0.3616(12) 0.8320(6) -0.0298(6) 0.112(9) Uiso 1 1 d . . .
H22D H -0.3920 0.8322 -0.0468 0.134 Uiso 1 1 calc R . .
H22E H -0.3781 0.8363 -0.0123 0.134 Uiso 1 1 calc R . .
C23Y C -0.3325(13) 0.7904(7) -0.0547(6) 0.124(10) Uiso 1 1 d . . .
H23D H -0.3704 0.7874 -0.0653 0.187 Uiso 1 1 calc R . .
H23E H -0.3130 0.7718 -0.0522 0.187 Uiso 1 1 calc R . .
H23F H -0.3124 0.8036 -0.0657 0.187 Uiso 1 1 calc R . .
C24Y C -0.3706(9) 0.7840(5) -0.0129(5) 0.079(7) Uiso 1 1 d . . .
H24F H -0.4070 0.7820 -0.0254 0.119 Uiso 1 1 calc R . .
H24G H -0.3755 0.7924 0.0057 0.119 Uiso 1 1 calc R . .
H24H H -0.3532 0.7649 -0.0096 0.119 Uiso 1 1 calc R . .
C25Y C 0.3931(11) 0.7729(6) 0.0113(6) 0.110(9) Uiso 1 1 d . . .
H25F H 0.4228 0.7687 0.0000 0.165 Uiso 1 1 calc R . .
H25G H 0.3770 0.7547 0.0168 0.165 Uiso 1 1 calc R . .
H25H H 0.4087 0.7837 0.0288 0.165 Uiso 1 1 calc R . .
C26Y C 0.3299(11) 0.7744(6) -0.0337(6) 0.108(9) Uiso 1 1 d . . .
H26F H 0.3621 0.7697 -0.0429 0.161 Uiso 1 1 calc R . .
H26G H 0.3035 0.7862 -0.0469 0.161 Uiso 1 1 calc R . .
H26H H 0.3116 0.7566 -0.0291 0.161 Uiso 1 1 calc R . .
C27Y C 0.3724(12) 0.8175(6) -0.0150(6) 0.112(9) Uiso 1 1 d . . .
H27D H 0.4109 0.8189 -0.0042 0.135 Uiso 1 1 calc R . .
H27E H 0.3749 0.8164 -0.0359 0.135 Uiso 1 1 calc R . .
C28Y C 0.3462(14) 0.8415(7) -0.0107(7) 0.132(11) Uiso 1 1 d . . .
H28C H 0.3307 0.8493 -0.0302 0.159 Uiso 1 1 calc R . .
H28D H 0.3750 0.8554 -0.0018 0.159 Uiso 1 1 calc R . .
C29Y C 0.2537(14) 0.8592(8) -0.0058(7) 0.147(12) Uiso 1 1 d . . .
H29F H 0.2651 0.8791 -0.0089 0.221 Uiso 1 1 calc R . .
H29G H 0.2268 0.8592 0.0076 0.221 Uiso 1 1 calc R . .
H29H H 0.2364 0.8508 -0.0244 0.221 Uiso 1 1 calc R . .
C30Y C 0.3228(11) 0.8597(6) 0.0322(5) 0.103(8) Uiso 1 1 d . . .
H30F H 0.3300 0.8795 0.0264 0.154 Uiso 1 1 calc R . .
H30G H 0.3575 0.8511 0.0424 0.154 Uiso 1 1 calc R . .
H30H H 0.2949 0.8599 0.0451 0.154 Uiso 1 1 calc R . .
C31Y C -0.0968(13) 0.5705(7) -0.1123(7) 0.128(10) Uiso 1 1 d . . .
H31F H -0.1279 0.5624 -0.1259 0.192 Uiso 1 1 calc R . .
H31G H -0.0690 0.5784 -0.1231 0.192 Uiso 1 1 calc R . .
H31H H -0.1105 0.5860 -0.1010 0.192 Uiso 1 1 calc R . .
C32Y C -0.1090(12) 0.5328(6) -0.0770(6) 0.112(9) Uiso 1 1 d . . .
H32F H -0.1381 0.5233 -0.0908 0.168 Uiso 1 1 calc R . .
H32G H -0.1261 0.5465 -0.0652 0.168 Uiso 1 1 calc R . .
H32H H -0.0882 0.5182 -0.0643 0.168 Uiso 1 1 calc R . .
C33Y C -0.0446(11) 0.5258(6) -0.1084(6) 0.103(8) Uiso 1 1 d . . .
H33C H -0.0441 0.5073 -0.0977 0.124 Uiso 1 1 calc R . .
H33D H -0.0679 0.5229 -0.1277 0.124 Uiso 1 1 calc R . .
C34Y C 0.0108(11) 0.5323(6) -0.1124(6) 0.103(8) Uiso 1 1 d . . .
H34F H 0.0296 0.5141 -0.1165 0.124 Uiso 1 1 calc R . .
H34G H 0.0092 0.5449 -0.1297 0.124 Uiso 1 1 calc R . .
C35Y C 0.0759(9) 0.5246(4) -0.0703(4) 0.070(6) Uiso 1 1 d . . .
H35F H 0.0998 0.5142 -0.0818 0.105 Uiso 1 1 calc R . .
H35G H 0.0512 0.5108 -0.0628 0.105 Uiso 1 1 calc R . .
H35H H 0.0992 0.5344 -0.0540 0.105 Uiso 1 1 calc R . .
C36Y C 0.0851(11) 0.5664(6) -0.1012(6) 0.104(8) Uiso 1 1 d . . .
H36F H 0.1092 0.5547 -0.1114 0.156 Uiso 1 1 calc R . .
H36G H 0.1080 0.5768 -0.0852 0.156 Uiso 1 1 calc R . .
H36H H 0.0643 0.5802 -0.1146 0.156 Uiso 1 1 calc R . .
N1Y N -0.2198(7) 0.5637(4) 0.2090(4) 0.070(5) Uani 1 1 d . . .
N2Y N -0.2958(6) 0.5644(4) 0.1583(3) 0.062(5) Uani 1 1 d . . .
N3Y N 0.3502(6) 0.5652(3) 0.2288(3) 0.054(4) Uani 1 1 d . . .
N4Y N 0.3924(5) 0.5594(3) 0.1777(3) 0.046(4) Uani 1 1 d . . .
N5Y N 0.0655(7) 0.8594(4) 0.2612(3) 0.066(5) Uani 1 1 d . . .
N6Y N 0.0762(6) 0.8082(4) 0.2941(3) 0.066(5) Uani 1 1 d . . .
N7Y N -0.2738(7) 0.8525(4) -0.0116(4) 0.070(5) Uani 1 1 d . . .
N8Y N -0.3351(6) 0.8026(3) -0.0268(3) 0.060(4) Uani 1 1 d . . .
N9Y N 0.3486(6) 0.7906(4) -0.0068(3) 0.068(5) Uani 1 1 d . . .
N10Y N 0.3018(7) 0.8425(4) 0.0063(3) 0.063(4) Uani 1 1 d . . .
N11Y N 0.0427(6) 0.5459(3) -0.0885(3) 0.052(4) Uani 1 1 d . . .
N12Y N -0.0712(6) 0.5479(3) -0.0926(3) 0.055(4) Uani 1 1 d . . .
C10G C 0.1114(10) 0.5493(6) 0.1271(6) 0.134(11) Uiso 1 1 d D . .
H10A H 0.1184 0.5288 0.1313 0.201 Uiso 1 1 calc R . .
H10B H 0.1111 0.5598 0.1453 0.201 Uiso 1 1 calc R . .
H10C H 0.1409 0.5571 0.1174 0.201 Uiso 1 1 calc R . .
C11G C 0.0617(8) 0.5524(4) 0.1097(4) 0.089(7) Uiso 1 1 d D . .
C12G C 0.0073(9) 0.5531(5) 0.1173(5) 0.124(10) Uiso 1 1 d D . .
H12A H -0.0025 0.5532 0.1373 0.148 Uiso 1 1 calc R . .
C13G C -0.0308(10) 0.5519(6) 0.0899(6) 0.184(16) Uiso 1 1 d D . .
H13A H -0.0724 0.5521 0.0877 0.221 Uiso 1 1 calc R . .
C14G C 0.0002(11) 0.5505(5) 0.0661(5) 0.142(12) Uiso 1 1 d D . .
H14A H -0.0154 0.5498 0.0449 0.171 Uiso 1 1 calc R . .
C15G C 0.0576(9) 0.5513(5) 0.0790(5) 0.120(10) Uiso 1 1 d D . .
H15A H 0.0898 0.5511 0.0682 0.145 Uiso 1 1 calc R . .
Mn1G Mn 0.01922(18) 0.58837(9) 0.09215(11) 0.1149(15) Uani 1 1 d D . .
C16G C 0.0749(8) 0.6075(6) 0.1087(5) 0.119(10) Uiso 1 1 d D . .
O16G O 0.1121(9) 0.6215(5) 0.1228(5) 0.156(8) Uiso 1 1 d D . .
C17G C -0.0303(10) 0.6108(6) 0.1036(6) 0.135(11) Uiso 1 1 d D . .
O17G O -0.0634(7) 0.6247(4) 0.1134(4) 0.124(6) Uiso 1 1 d D . .
C18G C 0.0181(12) 0.6074(6) 0.0598(4) 0.125(10) Uiso 1 1 d D . .
O18G O 0.0151(9) 0.6201(4) 0.0379(4) 0.136(7) Uiso 1 1 d D . .
C20G C -0.0737(18) 0.7632(6) 0.1472(8) 0.23(2) Uiso 1 1 d D . .
H20A H -0.1038 0.7694 0.1574 0.340 Uiso 1 1 calc R . .
H20B H -0.0688 0.7776 0.1325 0.340 Uiso 1 1 calc R . .
H20C H -0.0390 0.7614 0.1612 0.340 Uiso 1 1 calc R . .
C21G C -0.0866(11) 0.7380(4) 0.1346(5) 0.144(12) Uiso 1 1 d D . .
C22G C -0.0810(11) 0.7108(5) 0.1491(4) 0.143(12) Uiso 1 1 d D . .
H22A H -0.0599 0.7065 0.1689 0.171 Uiso 1 1 calc R . .
C23G C -0.1139(8) 0.6915(4) 0.1300(4) 0.086(7) Uiso 1 1 d D . .
H23A H -0.1170 0.6703 0.1336 0.103 Uiso 1 1 calc R . .
C24G C -0.1381(8) 0.7056(6) 0.1031(5) 0.154(13) Uiso 1 1 d D . .
H24A H -0.1620 0.6967 0.0858 0.185 Uiso 1 1 calc R . .
C25G C -0.1208(9) 0.7354(5) 0.1064(5) 0.152(13) Uiso 1 1 d D . .
H25A H -0.1313 0.7513 0.0921 0.183 Uiso 1 1 calc R . .
Mn2G Mn -0.05096(14) 0.71021(9) 0.11028(8) 0.0876(12) Uani 1 1 d D . .
C26G C -0.0088(14) 0.7345(8) 0.0967(7) 0.129(11) Uiso 1 1 d . . .
O26G O 0.0168(9) 0.7531(5) 0.0886(5) 0.136(7) Uiso 1 1 d . . .
C27G C 0.0043(11) 0.6921(5) 0.1287(5) 0.085(7) Uiso 1 1 d . . .
O27G O 0.0440(8) 0.6779(4) 0.1407(4) 0.109(5) Uiso 1 1 d . . .
C28G C -0.0561(11) 0.6877(6) 0.0804(6) 0.100(8) Uiso 1 1 d . . .
O28G O -0.0638(7) 0.6720(4) 0.0591(4) 0.104(5) Uiso 1 1 d . . .
C30G C 0.230(2) 0.7612(11) 0.1970(7) 0.28(3) Uiso 1 1 d D . .
H30A H 0.2584 0.7714 0.2109 0.419 Uiso 1 1 calc R . .
H30B H 0.2202 0.7431 0.2056 0.419 Uiso 1 1 calc R . .
H30C H 0.1972 0.7734 0.1921 0.419 Uiso 1 1 calc R . .
C31G C 0.2513(14) 0.7554(8) 0.1728(6) 0.272(13) Uiso 1 1 d D . .
C32G C 0.2498(16) 0.7729(6) 0.1474(9) 0.272(13) Uiso 1 1 d D . .
H32A H 0.2367 0.7933 0.1443 0.326 Uiso 1 1 calc R . .
C33G C 0.2755(14) 0.7545(10) 0.1278(8) 0.272(13) Uiso 1 1 d D . .
H33A H 0.2791 0.7601 0.1076 0.326 Uiso 1 1 calc R . .
C34G C 0.2898(11) 0.7260(10) 0.1399(9) 0.272(13) Uiso 1 1 d D . .
H34A H 0.3063 0.7094 0.1307 0.326 Uiso 1 1 calc R . .
C35G C 0.2758(13) 0.7276(8) 0.1686(7) 0.272(13) Uiso 1 1 d D . .
H35A H 0.2802 0.7115 0.1830 0.326 Uiso 1 1 calc R . .
Mn3G Mn 0.2048(3) 0.73581(15) 0.13876(16) 0.180(3) Uani 1 1 d D . .
C36G C 0.1401(10) 0.7424(4) 0.1486(8) 0.195(17) Uiso 1 1 d D . .
O36G O 0.0976(9) 0.7466(5) 0.1578(6) 0.189(10) Uiso 1 1 d D . .
C37G C 0.1778(9) 0.7415(9) 0.1020(4) 0.24(2) Uiso 1 1 d D . .
O37G O 0.1595(12) 0.7460(7) 0.0772(4) 0.221(13) Uiso 1 1 d D . .
C38G C 0.1915(19) 0.6991(4) 0.1361(5) 0.29(3) Uiso 1 1 d D . .
O38G O 0.1848(18) 0.6745(5) 0.1340(8) 0.294(19) Uiso 1 1 d D . .
C40G C 0.050(2) 0.6950(9) 0.0355(8) 0.28(3) Uiso 1 1 d D . .
H40D H 0.0889 0.6898 0.0435 0.422 Uiso 1 1 calc R . .
H40E H 0.0291 0.6775 0.0292 0.422 Uiso 1 1 calc R . .
H40F H 0.0334 0.7049 0.0504 0.422 Uiso 1 1 calc R . .
C41G C 0.0500(12) 0.7124(7) 0.0129(6) 0.211(19) Uiso 1 1 d D . .
C42G C 0.0611(12) 0.7426(7) 0.0125(7) 0.26(2) Uiso 1 1 d D . .
H42G H 0.0648 0.7557 0.0283 0.306 Uiso 1 1 calc R . .
C43G C 0.0656(10) 0.7491(7) -0.0179(8) 0.192(17) Uiso 1 1 d D . .
H43G H 0.0730 0.7676 -0.0251 0.231 Uiso 1 1 calc R . .
C44G C 0.0568(12) 0.7229(8) -0.0351(6) 0.192(17) Uiso 1 1 d D . .
H44G H 0.0576 0.7211 -0.0553 0.230 Uiso 1 1 calc R . .
C45G C 0.0466(13) 0.7003(6) -0.0157(7) 0.23(2) Uiso 1 1 d D . .
H45G H 0.0390 0.6807 -0.0209 0.280 Uiso 1 1 calc R . .
Mn4G Mn -0.0115(2) 0.73224(14) -0.01397(12) 0.148(2) Uani 1 1 d D . .
C46G C -0.0364(11) 0.7665(4) -0.0256(5) 0.152(13) Uiso 1 1 d D . .
O46G O -0.0568(12) 0.7887(5) -0.0352(6) 0.225(13) Uiso 1 1 d D . .
C47G C -0.0647(11) 0.7166(3) -0.0390(5) 0.163(14) Uiso 1 1 d D . .
O47G O -0.0991(9) 0.7059(4) -0.0571(4) 0.155(8) Uiso 1 1 d D . .
C48G C -0.0532(8) 0.7348(6) 0.0131(4) 0.138(11) Uiso 1 1 d D . .
O48G O -0.0820(9) 0.7375(6) 0.0306(5) 0.191(10) Uiso 1 1 d D . .
C50G C 0.5300(12) 0.9654(9) 0.2636(8) 0.151(17) Uiso 0.714(4) 1 d PD A 1
H50A H 0.5308 0.9712 0.2435 0.227 Uiso 0.714(4) 1 calc PR A 1
H50B H 0.5099 0.9799 0.2731 0.227 Uiso 0.714(4) 1 calc PR A 1
H50C H 0.5112 0.9467 0.2638 0.227 Uiso 0.714(4) 1 calc PR A 1
C51G C 0.5825(10) 0.9631(6) 0.2780(6) 0.123(14) Uiso 0.714(4) 1 d PD A 1
C52G C 0.6335(13) 0.9659(6) 0.2668(7) 0.138(16) Uiso 0.714(4) 1 d PD A 1
H52G H 0.6387 0.9698 0.2463 0.165 Uiso 0.714(4) 1 calc PR A 1
C53G C 0.6757(12) 0.9643(6) 0.2928(7) 0.18(2) Uiso 0.714(4) 1 d PD A 1
H53G H 0.7167 0.9649 0.2926 0.213 Uiso 0.714(4) 1 calc PR A 1
C54G C 0.6516(13) 0.9586(6) 0.3189(6) 0.113(13) Uiso 0.714(4) 1 d PD A 1
H54G H 0.6717 0.9557 0.3392 0.136 Uiso 0.714(4) 1 calc PR A 1
C55G C 0.5928(13) 0.9586(7) 0.3088(6) 0.20(3) Uiso 0.714(4) 1 d PD A 1
H55G H 0.5636 0.9553 0.3211 0.246 Uiso 0.714(4) 1 calc PR A 1
Mn5G Mn 0.6286(2) 0.92706(13) 0.28675(13) 0.110(2) Uani 0.714(4) 1 d PGD A 1
C56G C 0.5769(4) 0.9062(3) 0.2664(3) 0.163(19) Uiso 0.714(4) 1 d PGD A 1
O56G O 0.5363(6) 0.8947(4) 0.2529(4) 0.203(16) Uiso 0.714(4) 1 d PGD A 1
C57G C 0.6369(5) 0.9028(3) 0.3166(2) 0.17(2) Uiso 0.714(4) 1 d PGD A 1
O57G O 0.6435(9) 0.8878(4) 0.3366(3) 0.148(11) Uiso 0.714(4) 1 d PGD A 1
C58G C 0.6756(5) 0.9072(3) 0.2684(2) 0.18(2) Uiso 0.714(4) 1 d PGD A 1
O58G O 0.7137(7) 0.8993(4) 0.2594(4) 0.147(11) Uiso 0.714(4) 1 d PGD A 1
C60G C 0.6339(9) 0.8221(4) 0.3369(4) 0.080(7) Uiso 1 1 d D B 1
H60A H 0.6031 0.8339 0.3269 0.120 Uiso 1 1 calc R B 1
H60B H 0.6557 0.8146 0.3227 0.120 Uiso 1 1 calc R B 1
H60C H 0.6580 0.8341 0.3512 0.120 Uiso 1 1 calc R B 1
C61G C 0.6134(12) 0.8000(5) 0.3506(5) 0.274(14) Uiso 1 1 d D B 1
C62G C 0.6011(13) 0.7710(7) 0.3416(6) 0.274(14) Uiso 1 1 d D B 1
H62A H 0.5984 0.7632 0.3215 0.329 Uiso 1 1 calc R B 1
C63G C 0.5941(11) 0.7548(6) 0.3676(8) 0.274(14) Uiso 1 1 d D B 1
H63A H 0.5875 0.7335 0.3680 0.329 Uiso 1 1 calc R B 1
C64G C 0.6027(13) 0.7736(6) 0.3934(7) 0.274(14) Uiso 1 1 d D B 1
H64A H 0.6007 0.7686 0.4140 0.329 Uiso 1 1 calc R B 1
C65G C 0.6104(3) 0.80117(19) 0.38112(14) 0.274(14) Uiso 1 1 d D B 1
H65A H 0.6180 0.8191 0.3930 0.329 Uiso 1 1 calc R B 1
Mn6G Mn 0.6722(3) 0.77401(19) 0.37247(14) 0.207(3) Uani 1 1 d RD B 1
C66G C 0.6900(3) 0.73806(19) 0.37761(14) 0.249(14) Uiso 1 1 d RD B 1
O66G O 0.6957(3) 0.71264(19) 0.38266(14) 0.307(12) Uiso 1 1 d RD B 1
C67G C 0.7254(3) 0.78631(19) 0.40053(14) 0.249(14) Uiso 1 1 d RD B 1
O67G O 0.7591(3) 0.79535(19) 0.41867(14) 0.307(12) Uiso 1 1 d RD B 1
C68G C 0.7181(3) 0.77244(19) 0.34623(14) 0.249(14) Uiso 1 1 d RD B 1
O68G O 0.7420(3) 0.77730(19) 0.32776(14) 0.307(12) Uiso 1 1 d RD B 1
C70G C 0.715(2) 0.7903(12) 0.1896(6) 0.25(3) Uiso 0.714(4) 1 d PD A 1
H70A H 0.7445 0.7867 0.1778 0.378 Uiso 0.714(4) 1 calc PR A 1
H70B H 0.6927 0.8068 0.1816 0.378 Uiso 0.714(4) 1 calc PR A 1
H70C H 0.6917 0.7732 0.1893 0.378 Uiso 0.714(4) 1 calc PR A 1
C71G C 0.7391(14) 0.7960(8) 0.2168(5) 0.162(9) Uiso 0.714(4) 1 d PD A 1
C72G C 0.7643(14) 0.8218(7) 0.2291(8) 0.162(9) Uiso 0.714(4) 1 d PD A 1
H72A H 0.7660 0.8410 0.2195 0.195 Uiso 0.714(4) 1 calc PR A 1
C73G C 0.7897(9) 0.8133(9) 0.2586(8) 0.162(9) Uiso 0.714(4) 1 d PD A 1
H73A H 0.8099 0.8268 0.2734 0.195 Uiso 0.714(4) 1 calc PR A 1
C74G C 0.7792(13) 0.7830(8) 0.2639(8) 0.162(9) Uiso 0.714(4) 1 d PD A 1
H74A H 0.7910 0.7719 0.2823 0.195 Uiso 0.714(4) 1 calc PR A 1
C75G C 0.7480(15) 0.7726(5) 0.2376(7) 0.162(9) Uiso 0.714(4) 1 d PD A 1
H75A H 0.7336 0.7525 0.2341 0.195 Uiso 0.714(4) 1 calc PR A 1
Mn7G Mn 0.7044(2) 0.80678(13) 0.25158(12) 0.0940(16) Uani 0.714(4) 1 d PGD A 1
C76G C 0.6602(5) 0.7825(2) 0.2647(2) 0.074(8) Uiso 0.714(4) 1 d PGD A 1
O76G O 0.6319(9) 0.7630(4) 0.2711(3) 0.106(8) Uiso 0.714(4) 1 d PGD A 1
C77G C 0.6484(5) 0.8280(3) 0.2336(2) 0.167(16) Uiso 0.714(4) 1 d PGD A 1
O77G O 0.6134(8) 0.8425(4) 0.2214(4) 0.186(11) Uiso 0.714(4) 1 d PGD A 1
C78G C 0.7060(4) 0.8251(2) 0.28559(16) 0.107(11) Uiso 0.714(4) 1 d PGD A 1
O78G O 0.7166(7) 0.8400(3) 0.3052(2) 0.097(7) Uiso 0.714(4) 1 d PGD A 1
C70M C 0.783(3) 0.781(3) 0.2667(15) 0.25(3) Uiso 0.286(4) 1 d PD A 2
H70D H 0.8236 0.7800 0.2691 0.378 Uiso 0.286(4) 1 calc PR A 2
H70E H 0.7684 0.7617 0.2706 0.378 Uiso 0.286(4) 1 calc PR A 2
H70F H 0.7716 0.7949 0.2802 0.378 Uiso 0.286(4) 1 calc PR A 2
C71M C 0.7622(13) 0.7885(15) 0.2395(12) 0.127(18) Uiso 0.286(4) 1 d PD A 2
C72M C 0.7560(17) 0.8163(12) 0.2262(15) 0.127(18) Uiso 0.286(4) 1 d PD A 2
H72B H 0.7650 0.8355 0.2356 0.153 Uiso 0.286(4) 1 calc PR A 2
C73M C 0.736(2) 0.8106(15) 0.1957(13) 0.127(18) Uiso 0.286(4) 1 d PD A 2
H73B H 0.7261 0.8258 0.1805 0.153 Uiso 0.286(4) 1 calc PR A 2
C74M C 0.730(2) 0.7797(16) 0.1903(11) 0.127(18) Uiso 0.286(4) 1 d PD A 2
H74B H 0.7159 0.7699 0.1714 0.153 Uiso 0.286(4) 1 calc PR A 2
C75M C 0.746(2) 0.7664(11) 0.2179(15) 0.127(18) Uiso 0.286(4) 1 d PD A 2
H75B H 0.7461 0.7451 0.2218 0.153 Uiso 0.286(4) 1 calc PR A 2
Mn7M Mn 0.6815(5) 0.7944(3) 0.2213(3) 0.0940(16) Uani 0.286(4) 1 d PGD A 2
C76M C 0.6255(9) 0.7781(6) 0.1992(5) 0.074(8) Uiso 0.286(4) 1 d PGD A 2
O76M O 0.5911(14) 0.7672(9) 0.1809(7) 0.106(8) Uiso 0.286(4) 1 d PGD A 2
C77M C 0.6443(14) 0.8270(5) 0.2242(8) 0.167(16) Uiso 0.286(4) 1 d PGD A 2
O77M O 0.622(2) 0.8486(7) 0.2266(12) 0.186(11) Uiso 0.286(4) 1 d PGD A 2
C78M C 0.6548(14) 0.7774(7) 0.2506(4) 0.107(11) Uiso 0.286(4) 1 d PGD A 2
O78M O 0.649(2) 0.7684(11) 0.2727(6) 0.097(7) Uiso 0.286(4) 1 d PGD A 2
C80H C 0.455(3) 0.753(2) 0.1541(13) 0.59(12) Uiso 0.440(18) 1 d PD A 1
H80A H 0.4582 0.7688 0.1404 0.890 Uiso 0.440(18) 1 calc PR A 1
H80B H 0.4373 0.7364 0.1435 0.890 Uiso 0.440(18) 1 calc PR A 1
H80C H 0.4919 0.7478 0.1644 0.890 Uiso 0.440(18) 1 calc PR A 1
C80G C 0.420(3) 0.7194(6) 0.205(2) 0.59(12) Uiso 0.556(18) 1 d PD A 1
H80D H 0.3979 0.7059 0.1921 0.890 Uiso 0.556(18) 1 calc PR A 1
H80E H 0.4126 0.7165 0.2251 0.890 Uiso 0.556(18) 1 calc PR A 1
H80F H 0.4600 0.7160 0.2051 0.890 Uiso 0.556(18) 1 calc PR A 1
C81G C 0.4073(18) 0.7465(6) 0.1970(10) 0.227(15) Uiso 0.714(4) 1 d PD A 1
C82G C 0.4234(18) 0.7620(11) 0.1733(7) 0.227(15) Uiso 0.714(4) 1 d PD A 1
C83G C 0.3971(19) 0.7903(10) 0.1741(8) 0.227(15) Uiso 0.714(4) 1 d PD A 1
H83A H 0.4018 0.8066 0.1607 0.272 Uiso 0.714(4) 1 calc PR A 1
C84G C 0.3661(12) 0.7924(11) 0.1983(12) 0.227(15) Uiso 0.714(4) 1 d PD A 1
H84A H 0.3450 0.8094 0.2039 0.272 Uiso 0.714(4) 1 calc PR A 1
C85G C 0.3727(14) 0.7645(12) 0.2118(10) 0.227(15) Uiso 0.714(4) 1 d PD A 1
H85G H 0.3568 0.7587 0.2294 0.272 Uiso 0.714(4) 1 calc PR A 1
Mn8G Mn 0.4503(5) 0.7821(2) 0.2125(2) 0.191(5) Uani 0.714(4) 1 d PD A 1
C86G C 0.4604(17) 0.8180(4) 0.2228(7) 0.163(17) Uiso 0.714(4) 1 d PD A 1
O86G O 0.4730(14) 0.8425(4) 0.2290(6) 0.176(13) Uiso 0.714(4) 1 d PD A 1
C87G C 0.5159(11) 0.7798(5) 0.2021(7) 0.23(3) Uiso 0.714(4) 1 d PD A 1
O87G O 0.5616(11) 0.7776(7) 0.1966(8) 0.239(19) Uiso 0.714(4) 1 d PD A 1
C88G C 0.4780(10) 0.7709(5) 0.2480(4) 0.40(7) Uiso 0.714(4) 1 d PD A 1
O88G O 0.4963(14) 0.7638(7) 0.2715(4) 0.197(14) Uiso 0.714(4) 1 d PD A 1
C80M C 0.386(5) 0.729(2) 0.260(3) 0.59(12) Uiso 0.286(4) 1 d PD A 2
H80G H 0.4246 0.7269 0.2700 0.890 Uiso 0.286(4) 1 calc PR A 2
H80H H 0.3713 0.7103 0.2528 0.890 Uiso 0.286(4) 1 calc PR A 2
H80I H 0.3632 0.7365 0.2741 0.890 Uiso 0.286(4) 1 calc PR A 2
C81M C 0.384(2) 0.7477(14) 0.2381(16) 0.15(2) Uiso 0.286(4) 1 d PD A 2
C82M C 0.402(3) 0.7434(13) 0.2110(18) 0.15(2) Uiso 0.286(4) 1 d PD A 2
H82B H 0.4170 0.7255 0.2031 0.228 Uiso 0.286(4) 1 calc PR A 2
C83M C 0.386(3) 0.7705(19) 0.1966(10) 0.15(2) Uiso 0.286(4) 1 d PD A 2
H83B H 0.3941 0.7751 0.1768 0.228 Uiso 0.286(4) 1 calc PR A 2
C84M C 0.364(2) 0.7917(15) 0.215(2) 0.15(2) Uiso 0.286(4) 1 d PD A 2
H84B H 0.3521 0.8120 0.2096 0.228 Uiso 0.286(4) 1 calc PR A 2
C85M C 0.3627(16) 0.7762(19) 0.2408(17) 0.15(2) Uiso 0.286(4) 1 d PD A 2
H85B H 0.3493 0.7841 0.2584 0.228 Uiso 0.286(4) 1 calc PR A 2
Mn8M Mn 0.4442(9) 0.7768(5) 0.2336(5) 0.137(7) Uiso 0.286(4) 1 d PD A 2
C86M C 0.465(2) 0.8077(8) 0.2173(9) 0.163(17) Uiso 0.286(4) 1 d PD A 2
O86M O 0.490(3) 0.8261(11) 0.2068(14) 0.176(13) Uiso 0.286(4) 1 d PD A 2
C87M C 0.5091(15) 0.7605(10) 0.2353(13) 0.23(3) Uiso 0.286(4) 1 d PD A 2
O87M O 0.5554(19) 0.7518(18) 0.2411(16) 0.239(19) Uiso 0.286(4) 1 d PD A 2
C88M C 0.463(2) 0.7920(11) 0.2682(7) 0.40(7) Uiso 0.286(4) 1 d PD A 2
O88M O 0.478(3) 0.8055(14) 0.2890(10) 0.197(14) Uiso 0.286(4) 1 d PD A 2
N9N N 0.3836(9) 0.6720(7) 0.2093(5) 0.064(9) Uiso 0.556(18) 1 d PD A 2
O91N O 0.3470(10) 0.6750(6) 0.1879(5) 0.093(10) Uiso 0.556(18) 1 d PD A 2
O92N O 0.4334(8) 0.6729(6) 0.2074(5) 0.077(8) Uiso 0.556(18) 1 d PD A 2
O93N O 0.3691(11) 0.6677(6) 0.2328(5) 0.091(10) Uiso 0.556(18) 1 d PD A 2
O9N O 0.286(3) 0.6912(17) 0.2678(13) 0.20(2) Uiso 0.556(18) 1 d P A 2
N9 N 0.2905(18) 0.6948(13) 0.2515(7) 0.125(11) Uiso 0.440(18) 1 d PD A 1
O91 O 0.3172(17) 0.6857(10) 0.2332(8) 0.125(11) Uiso 0.440(18) 1 d PD A 1
O92 O 0.307(2) 0.6903(12) 0.2776(7) 0.125(11) Uiso 0.440(18) 1 d PD A 1
O93 O 0.2441(15) 0.7053(9) 0.2452(8) 0.125(11) Uiso 0.440(18) 1 d PD A 1
O9 O 0.3966(17) 0.6525(10) 0.2107(8) 0.104(13) Uiso 0.440(18) 1 d P A 1
N1N N 0.9013(8) 0.8121(5) 0.2331(4) 0.094(8) Uani 1 1 d D . .
O11N O 0.8870(9) 0.8362(4) 0.2231(4) 0.131(8) Uani 1 1 d D . .
O12N O 0.9247(7) 0.8089(5) 0.2583(4) 0.121(7) Uani 1 1 d D . .
O13N O 0.8915(7) 0.7904(4) 0.2180(4) 0.096(5) Uani 1 1 d D . .
N2N N 0.1818(10) 0.7857(5) -0.0703(5) 0.111(8) Uani 1 1 d D . .
O21N O 0.1617(14) 0.7625(5) -0.0647(5) 0.200(13) Uani 1 1 d D . .
O22N O 0.1982(9) 0.8027(5) -0.0508(5) 0.135(8) Uani 1 1 d D . .
O23N O 0.1763(10) 0.7946(5) -0.0952(4) 0.147(9) Uani 1 1 d D . .
N3N N 0.9807(16) 0.6982(8) 0.2779(10) 0.18(2) Uiso 0.669(17) 1 d PD C 1
O31N O 0.9477(16) 0.6847(7) 0.2596(8) 0.169(15) Uiso 0.669(17) 1 d PD C 1
O32N O 0.9662(8) 0.7206(4) 0.2879(4) 0.069(6) Uiso 0.669(17) 1 d PD C 1
O33N O 1.026(2) 0.6876(16) 0.288(2) 0.48(7) Uiso 0.669(17) 1 d PD C 1
O3 O 1.0175(19) 0.6224(10) 0.2662(9) 0.184(16) Uiso 0.669(17) 1 d P C 1
N3 N 1.0201(14) 0.6505(7) 0.2696(10) 0.074(16) Uiso 0.331(17) 1 d PD C 2
O31 O 0.9711(14) 0.6442(8) 0.2607(9) 0.083(15) Uiso 0.331(17) 1 d PD C 2
O32 O 1.0580(18) 0.6342(9) 0.2653(12) 0.12(2) Uiso 0.331(17) 1 d PD C 2
O33 O 1.0306(10) 0.6752(5) 0.2785(6) 0.022(8) Uiso 0.331(17) 1 d PD C 2
N4N N 0.5845(12) 0.9923(9) 0.3944(9) 0.22(2) Uiso 0.80(2) 1 d PD . .
O41N O 0.5703(14) 1.0116(8) 0.4098(8) 0.229(18) Uiso 0.80(2) 1 d PD . .
O42N O 0.5486(14) 0.9811(9) 0.3752(9) 0.25(2) Uiso 0.80(2) 1 d PD . .
O43N O 0.6326(8) 0.9842(4) 0.4019(4) 0.086(7) Uiso 0.80(2) 1 d PD . .
N5N N 0.9337(14) 0.8865(9) 0.1589(6) 0.22(2) Uiso 0.85(2) 1 d PD . .
O51N O 0.8925(13) 0.8786(8) 0.1405(6) 0.223(17) Uiso 0.85(2) 1 d PD . .
O52N O 0.9303(8) 0.8920(5) 0.1843(4) 0.108(8) Uiso 0.85(2) 1 d PD . .
O53N O 0.9712(11) 0.8989(7) 0.1494(5) 0.169(12) Uiso 0.85(2) 1 d PD . .
N6N N 0.7069(12) 0.6458(8) 0.2072(5) 0.207(15) Uiso 1 1 d D . .
O61N O 0.7499(10) 0.6576(6) 0.2211(5) 0.185(10) Uiso 1 1 d D . .
O62N O 0.6689(8) 0.6375(4) 0.2207(4) 0.124(6) Uiso 1 1 d D . .
O63N O 0.7134(8) 0.6446(4) 0.1814(4) 0.120(6) Uiso 1 1 d D . .
N7N N 0.4134(8) 0.7044(4) 0.0888(4) 0.101(7) Uani 1 1 d D . .
O71N O 0.4408(9) 0.7190(4) 0.1073(4) 0.126(7) Uiso 1 1 d D . .
O72N O 0.3860(7) 0.6836(3) 0.0960(3) 0.088(5) Uiso 1 1 d D . .
O73N O 0.4136(9) 0.7093(5) 0.0630(4) 0.138(7) Uiso 1 1 d D . .
N8N N 0.7445(7) 0.7298(4) 0.1133(4) 0.078(6) Uani 1 1 d D . .
O81N O 0.7245(7) 0.7069(3) 0.1049(3) 0.084(5) Uani 1 1 d D . .
O82N O 0.7475(8) 0.7492(4) 0.0951(4) 0.119(7) Uani 1 1 d D . .
O83N O 0.7611(5) 0.7354(4) 0.1393(3) 0.084(5) Uani 1 1 d D . .
N1O N 0.3940(14) 0.8101(8) 0.0880(7) 0.139(14) Uiso 0.71(2) 1 d PD D 1
O11O O 0.4005(8) 0.8277(4) 0.1080(4) 0.079(7) Uiso 0.71(2) 1 d PD D 1
O12O O 0.3531(16) 0.7947(9) 0.0823(11) 0.198(19) Uiso 0.71(2) 1 d PD D 1
O13O O 0.4312(15) 0.8070(9) 0.0731(8) 0.205(18) Uiso 0.71(2) 1 d PD D 1
N1' N 0.373(3) 0.7969(14) 0.0937(12) 0.13(4) Uiso 0.29(2) 1 d PD D 2
O11' O 0.336(3) 0.7950(15) 0.1089(13) 0.13(3) Uiso 0.29(2) 1 d PD D 2
O12' O 0.405(3) 0.7762(19) 0.0942(17) 0.19(4) Uiso 0.29(2) 1 d PD D 2
O13' O 0.356(3) 0.8073(16) 0.0694(13) 0.13(3) Uiso 0.29(2) 1 d PD D 2
N2O N 0.2382(13) 0.8216(6) 0.2616(7) 0.246(19) Uiso 1 1 d D . .
O21O O 0.2697(9) 0.8052(5) 0.2778(5) 0.156(8) Uiso 1 1 d D . .
O22O O 0.1999(10) 0.8097(5) 0.2459(5) 0.169(9) Uiso 1 1 d D . .
O23O O 0.2265(16) 0.8445(6) 0.2728(8) 0.291(19) Uiso 1 1 d D . .
N5O N 0.6771(8) 0.6422(4) 0.0048(4) 0.084(5) Uiso 1 1 d D . .
O51O O 0.6952(7) 0.6254(4) 0.0244(4) 0.110(6) Uiso 1 1 d D . .
O52O O 0.6954(10) 0.6429(5) -0.0179(4) 0.159(8) Uiso 1 1 d D . .
O53O O 0.6520(11) 0.6637(5) 0.0106(5) 0.196(11) Uiso 1 1 d D . .
N6O N 0.8496(9) 0.5243(4) 0.0302(5) 0.111(7) Uiso 1 1 d D . .
O61O O 0.8163(7) 0.5041(4) 0.0238(4) 0.117(6) Uiso 1 1 d D . .
O62O O 0.8437(8) 0.5416(4) 0.0493(4) 0.131(7) Uiso 1 1 d D . .
O63O O 0.8910(10) 0.5276(6) 0.0191(6) 0.202(11) Uiso 1 1 d D . .
N7O N 0.8665(12) 0.5090(6) 0.1438(6) 0.119(11) Uiso 0.80(2) 1 d PD . .
O71O O 0.8423(12) 0.5308(6) 0.1482(6) 0.160(12) Uiso 0.80(2) 1 d PD . .
O72O O 0.8396(15) 0.4871(7) 0.1376(8) 0.214(17) Uiso 0.80(2) 1 d PD . .
O73O O 0.9081(18) 0.5051(11) 0.1638(12) 0.37(4) Uiso 0.80(2) 1 d PD . .
N8O N 0.8348(12) 0.7094(5) 0.4254(5) 0.189(16) Uani 1 1 d D . .
O81O O 0.8086(7) 0.6938(3) 0.4397(3) 0.095(5) Uiso 1 1 d D . .
O82O O 0.8630(7) 0.6982(3) 0.4089(4) 0.098(5) Uiso 1 1 d D . .
O83O O 0.8369(17) 0.7357(5) 0.4286(9) 0.28(2) Uiso 1 1 d D . .
N9O N 0.6355(12) 0.8201(6) 0.0568(7) 0.078(12) Uiso 0.52(2) 1 d PD E 1
O91O O 0.5910(12) 0.8080(6) 0.0493(7) 0.112(13) Uiso 0.52(2) 1 d PD E 1
O92O O 0.6775(14) 0.8095(9) 0.0498(12) 0.13(2) Uiso 0.52(2) 1 d PD E 1
O93O O 0.6361(9) 0.8451(5) 0.0653(6) 0.060(8) Uiso 0.52(2) 1 d PD E 1
O9O O 0.7433(17) 0.8588(9) 0.0927(8) 0.130(15) Uiso 0.52(2) 1 d P E 1
N9P N 0.6781(17) 0.8293(9) 0.0715(11) 0.15(2) Uiso 0.48(2) 1 d PD E 2
O91P O 0.7176(19) 0.8394(9) 0.0886(9) 0.134(16) Uiso 0.48(2) 1 d PD E 2
O92P O 0.6829(12) 0.8062(7) 0.0591(9) 0.064(12) Uiso 0.48(2) 1 d PD E 2
O93P O 0.631(2) 0.839(2) 0.073(3) 0.50(11) Uiso 0.48(2) 1 d PD E 2
O9P O 0.516(2) 0.8221(12) 0.0404(12) 0.18(2) Uiso 0.48(2) 1 d P E 2
N1P N 1.2418(13) 0.8551(7) 0.1693(6) 0.199(14) Uiso 1 1 d D F 2
O11P O 1.2843(14) 0.8407(9) 0.1776(8) 0.30(2) Uiso 1 1 d D F 2
O12P O 1.2165(10) 0.8473(6) 0.1447(5) 0.166(9) Uiso 1 1 d D F 2
O13P O 1.214(2) 0.8635(12) 0.1870(9) 0.41(3) Uiso 1 1 d D F 2
N2P N 1.2273(13) 0.4954(6) 0.1500(6) 0.064(11) Uiso 0.48(2) 1 d PD G 1
O21P O 1.2415(14) 0.4874(7) 0.1273(6) 0.098(12) Uiso 0.48(2) 1 d PD G 1
O22P O 1.2428(15) 0.5191(6) 0.1604(8) 0.074(14) Uiso 0.48(2) 1 d PD G 1
O23P O 1.198(3) 0.4800(10) 0.1628(10) 0.13(3) Uiso 0.48(2) 1 d PD G 1
O2PW O 1.1488(16) 0.5113(8) 0.2050(8) 0.108(13) Uiso 0.48(2) 1 d P G 1
N20Q N 1.2182(14) 0.4990(7) 0.1749(7) 0.092(13) Uiso 0.52(2) 1 d PD G 2
O21Q O 1.1913(13) 0.5006(7) 0.1949(6) 0.107(12) Uiso 0.52(2) 1 d PD G 2
O22Q O 1.2496(14) 0.5185(7) 0.1702(8) 0.084(14) Uiso 0.52(2) 1 d PD G 2
O23Q O 1.204(2) 0.4811(8) 0.1557(9) 0.096(17) Uiso 0.52(2) 1 d PD G 2
O2QW O 1.2524(16) 0.5005(8) 0.1051(8) 0.124(14) Uiso 0.52(2) 1 d P G 2
N3P N 0.489(3) 0.7033(15) 0.4238(17) 0.23(2) Uiso 0.49(5) 1 d PD H 1
O31P O 0.464(3) 0.7201(16) 0.4376(17) 0.23(2) Uiso 0.49(5) 1 d PD H 1
O32P O 0.468(4) 0.6817(16) 0.4110(18) 0.23(2) Uiso 0.49(5) 1 d PD H 1
O33P O 0.531(2) 0.7132(17) 0.4151(15) 0.23(2) Uiso 0.49(5) 1 d PD H 1
N3Q N 0.477(3) 0.6720(12) 0.4265(11) 0.15(2) Uiso 0.34(3) 1 d PD I 2
O31Q O 0.478(3) 0.6910(14) 0.4453(14) 0.15(2) Uiso 0.34(3) 1 d PD I 2
O32Q O 0.489(3) 0.6471(12) 0.4347(12) 0.15(2) Uiso 0.34(3) 1 d PD I 2
O33Q O 0.492(3) 0.6796(15) 0.4038(12) 0.15(2) Uiso 0.34(3) 1 d PD I 2
N3R N 0.491(6) 0.710(2) 0.4307(16) 0.23(2) Uiso 0.17(4) 1 d PD H 3
O31R O 0.481(3) 0.7065(13) 0.4555(12) 0.04(3) Uiso 0.17(4) 1 d PD H 3
O32R O 0.480(5) 0.6904(17) 0.4125(15) 0.08(3) Uiso 0.17(4) 1 d PD H 3
O33R O 0.522(2) 0.7302(11) 0.4273(11) 0.03(2) Uiso 0.17(4) 1 d PD H 3
N4P N 1.0133(14) 0.5083(6) 0.0063(6) 0.083(12) Uiso 0.50 1 d PD . .
O41P O 0.9910(7) 0.5161(4) -0.0179(4) 0.097(5) Uiso 1 1 d D . .
O42P O 1.0431(13) 0.5258(7) 0.0216(6) 0.107(11) Uiso 0.50 1 d PD . .
N5P N 0.9712(18) 0.8740(9) 0.3643(9) 0.22(3) Uiso 0.69(3) 1 d PD J 1
O51P O 1.014(2) 0.8748(13) 0.3533(11) 0.29(3) Uiso 0.69(3) 1 d PD J 1
O52P O 0.940(3) 0.8953(13) 0.3592(14) 0.38(4) Uiso 0.69(3) 1 d PD J 1
O53P O 0.9702(13) 0.8615(7) 0.3874(7) 0.139(12) Uiso 0.69(3) 1 d PD J 1
O10X O 0.999(3) 0.8377(15) 0.3999(14) 0.13(3) Uiso 0.31(3) 1 d P J 2
O1W O 0.8413(11) 0.8320(6) 0.1643(5) 0.174(9) Uiso 1 1 d . . .
O2W O 1.5414(11) 0.5294(6) 0.1345(6) 0.184(10) Uiso 1 1 d . . .
O3W O 0.423(2) 1.0002(12) 0.4197(12) 0.37(3) Uiso 1 1 d . . .
O4W O 0.3935(10) 0.9875(5) 0.2286(5) 0.163(8) Uiso 1 1 d . . .
O5W O 0.6261(11) 0.6194(6) 0.3208(6) 0.176(9) Uiso 1 1 d . . .
O8W O 0.7861(10) 0.8050(5) 0.1191(5) 0.149(8) Uiso 1 1 d . . .
O9W O 1.1807(8) 0.7545(4) 0.3705(4) 0.123(6) Uiso 1 1 d . . .
O11W O 0.7980(11) 0.7006(5) 0.1899(5) 0.164(9) Uiso 1 1 d . . .
O12X O 0.800(3) 1.0780(13) 0.1544(13) 0.085(18) Uiso 0.25 1 d P . .
O12Y O 0.771(4) 1.064(2) 0.131(2) 0.15(3) Uiso 0.25 1 d P . .
O12Z O 0.853(4) 0.9796(19) 0.0609(18) 0.14(3) Uiso 0.25 1 d P . .
O13W O 1.1985(17) 0.5339(9) 0.0609(9) 0.122(12) Uiso 0.50 1 d P G .
O13Z O 1.2324(14) 0.5266(7) 0.0819(7) 0.098(10) Uiso 0.50 1 d P . .
O13X O 1.1776(18) 0.9089(9) 0.3368(9) 0.139(14) Uiso 0.50 1 d P . .
O14W O 0.8786(12) 0.7332(7) 0.2348(6) 0.071(8) Uiso 0.50 1 d P . .
O15W O 1.621(2) 0.9231(11) 0.0370(11) 0.165(18) Uiso 0.50 1 d P . .
O16W O 0.520(2) 0.7656(12) 0.4682(11) 0.176(19) Uiso 0.50 1 d P H .
O16Z O 0.475(2) 0.7496(12) 0.4442(11) 0.169(18) Uiso 0.50 1 d P . .
O18W O 0.7834(14) 1.0037(7) 0.2354(7) 0.081(9) Uiso 0.50 1 d P . .
O19W O 1.0985(17) 0.5862(9) 0.2525(8) 0.125(13) Uiso 0.50 1 d P . .
O20W O -0.0433(18) 0.9548(10) 0.0846(9) 0.292(19) Uiso 1 1 d . . .
O21W O 0.627(2) 1.0520(11) 0.1679(10) 0.33(2) Uiso 1 1 d . . .
O22W O 1.2932(10) 0.6208(5) 0.0128(5) 0.154(8) Uiso 1 1 d . . .
O23W O 1.1351(8) 0.6761(4) 0.3084(4) 0.120(6) Uiso 1 1 d . . .
O24W O 0.6758(16) 0.9601(8) 0.5636(7) 0.110(11) Uiso 0.50 1 d P . .
O24Z O 0.7234(14) 0.9573(7) 0.5636(6) 0.086(9) Uiso 0.50 1 d P . .
O25W O 0.5815(19) 0.8934(10) -0.0051(10) 0.32(2) Uiso 1 1 d . . .
O26W O 0.2417(8) 0.7455(4) 0.2800(4) 0.119(6) Uiso 1 1 d . . .
O27W O 0.9820(9) 0.5750(5) -0.1921(4) 0.136(7) Uiso 1 1 d . . .
O28W O 0.1586(7) 0.7328(4) 0.3138(4) 0.106(5) Uiso 1 1 d . . .
O29W O 0.2905(10) 0.7739(5) 0.3712(5) 0.149(8) Uiso 1 1 d . . .
O30W O 0.762(3) 1.0093(18) 0.2208(17) 0.25(4) Uiso 0.50 1 d P . .
O30X O 0.198(3) 0.5847(16) -0.0606(16) 0.25(3) Uiso 0.50 1 d P . .
O31W O 0.433(4) 0.9098(18) 0.0308(18) 0.28(4) Uiso 0.50 1 d P . .
O32W O 1.3829(7) 0.6343(4) 0.0562(4) 0.107(5) Uiso 1 1 d . . .
O33W O 1.071(2) 0.6692(12) 0.4557(11) 0.10(3) Uiso 0.32(4) 1 d P . .
O33Z O 1.0188(15) 0.6593(8) 0.4692(7) 0.153(16) Uiso 0.68(4) 1 d P . .
O34W O 1.5704(9) 0.6093(5) 0.2082(4) 0.137(7) Uiso 1 1 d . . .
O35W O 0.8703(16) 0.7183(9) 0.2247(9) 0.113(13) Uiso 0.50 1 d P . .
O36W O 0.2223(8) 0.6535(4) 0.2843(4) 0.116(6) Uiso 1 1 d . . .
O37W O 0.4827(7) 0.6241(4) 0.2382(4) 0.107(5) Uiso 1 1 d . . .
O38W O 1.4693(8) 0.6229(4) 0.0243(4) 0.128(6) Uiso 1 1 d . . .
O39W O 0.5043(9) 0.6172(4) 0.2985(4) 0.130(7) Uiso 1 1 d . . .
O40W O 0.6563(6) 0.9059(3) 0.5664(3) 0.090(5) Uiso 1 1 d . . .
O41W O 0.4591(17) 0.9562(9) 0.3300(9) 0.277(17) Uiso 1 1 d . . .
O42W O 1.051(3) 0.5813(13) 0.4175(13) 0.21(2) Uiso 0.50 1 d P . .
O43W O 0.486(2) 0.9964(13) 0.1974(12) 0.19(2) Uiso 0.50 1 d P . .
O44W O 0.5264(6) 0.6255(3) 0.1535(3) 0.085(4) Uiso 1 1 d . . .
O45W O 0.865(2) 0.8899(10) 0.0364(10) 0.152(16) Uiso 0.50 1 d P . .
O45X O 0.836(4) 0.8913(18) 0.0625(18) 0.28(4) Uiso 0.50 1 d P . .
O46W O 0.4363(7) 0.6593(4) 0.1509(4) 0.104(5) Uiso 1 1 d . . .
O47W O 1.004(4) 0.982(2) 0.0419(19) 0.31(4) Uiso 0.50 1 d P . .
O48W O 1.3283(19) 0.5394(9) 0.0683(9) 0.132(13) Uiso 0.50 1 d P . .
O48Z O 1.373(2) 0.5358(11) 0.0591(11) 0.167(18) Uiso 0.50 1 d P . .
O49W O 0.811(2) 0.6243(12) 0.2957(11) 0.170(18) Uiso 0.50 1 d P . .
O49X O 0.778(2) 0.6212(13) 0.3118(13) 0.19(2) Uiso 0.50 1 d P . .
O50W O 0.5425(6) 0.9141(3) 0.5590(3) 0.085(4) Uiso 1 1 d . . .
O51W O 1.3921(7) 0.5868(4) 0.0924(3) 0.097(5) Uiso 1 1 d . . .
O52W O 0.570(2) 0.9679(13) 0.1330(12) 0.39(3) Uiso 1 1 d . . .
O53W O 0.5061(6) 0.5830(3) 0.1113(3) 0.074(4) Uiso 1 1 d . . .
O54W O 1.0948(19) 0.5567(10) 0.3050(9) 0.30(2) Uiso 1 1 d . . .
O56W O 0.729(2) 1.0667(10) 0.1834(10) 0.32(2) Uiso 1 1 d . . .
O60W O 0.836(3) 0.9874(17) 0.6186(17) 0.24(3) Uiso 0.50 1 d P . .
O60Z O 0.773(2) 0.9885(11) 0.5789(11) 0.172(18) Uiso 0.50 1 d P . .
O66W O 0.691(3) 0.5731(14) 0.4301(14) 0.22(3) Uiso 0.50 1 d P . .
O1V O 0.5579(16) 0.8082(8) 0.4576(8) 0.249(15) Uiso 1 1 d . . .
O4V O -0.0588(18) 0.9025(10) 0.0889(9) 0.291(19) Uiso 1 1 d . . .
O6V O 0.691(3) 0.4634(17) 0.1836(16) 0.26(3) Uiso 0.50 1 d P . .
O8V O 0.508(2) 0.8581(11) -0.0038(11) 0.34(2) Uiso 1 1 d . . .
O9V O 1.079(2) 0.6320(11) 0.4352(10) 0.32(2) Uiso 1 1 d . . .
O12V O 0.702(2) 0.9572(11) 0.1206(10) 0.32(2) Uiso 1 1 d . . .
O13V O 0.877(2) 0.9034(12) -0.0612(11) 0.37(3) Uiso 1 1 d . . .
O15V O 0.2262(15) 0.8930(8) 0.0735(8) 0.251(15) Uiso 1 1 d . . .
O16V O 0.418(2) 0.9342(12) 0.1135(12) 0.38(3) Uiso 1 1 d . . .
O17V O 0.731(2) 1.0570(12) 0.4730(11) 0.37(3) Uiso 1 1 d . . .
O18V O 1.423(2) 0.7006(11) -0.0348(11) 0.35(2) Uiso 1 1 d . . .
O20V O 0.5742(15) 0.6478(8) 0.4009(7) 0.238(14) Uiso 1 1 d . . .
O22V O 0.2507(18) 0.8964(10) -0.0802(9) 0.292(19) Uiso 1 1 d . . .
O23V O 0.7767(16) 0.4794(8) 0.1861(8) 0.256(16) Uiso 1 1 d . . .
O24V O 0.449(2) 0.9042(11) 0.4308(10) 0.33(2) Uiso 1 1 d . . .
O25V O 0.1299(14) 0.9665(7) 0.2690(7) 0.224(13) Uiso 1 1 d . . .
O26V O 0.2606(13) 0.8969(7) 0.3003(7) 0.215(12) Uiso 1 1 d . . .
O27V O 1.1329(13) 0.5159(7) 0.0260(7) 0.216(12) Uiso 1 1 d . . .
O28V O 0.4344(17) 0.6411(8) 0.4400(8) 0.249(15) Uiso 1 1 d . . .
O29V O 0.3601(18) 0.6018(9) 0.4295(9) 0.283(18) Uiso 1 1 d . . .
O30V O 0.050(2) 0.8844(11) 0.0157(10) 0.33(2) Uiso 1 1 d . . .
O31V O 0.1629(18) 0.8904(9) 0.0181(9) 0.291(19) Uiso 1 1 d . . .
O32V O 0.3447(17) 1.0626(9) 0.1676(8) 0.270(17) Uiso 1 1 d . . .
O39V O 0.699(3) 0.5438(14) 0.2841(13) 0.41(3) Uiso 1 1 d . . .
O40V O 0.296(2) 0.9334(12) 0.0603(11) 0.36(3) Uiso 1 1 d . . .
O43V O 0.4935(12) 1.0309(6) 0.4600(6) 0.201(11) Uiso 1 1 d . . .
O45V O 0.4710(14) 0.5661(7) 0.3141(7) 0.224(13) Uiso 1 1 d . . .
O46V O 0.594(2) 1.0872(11) 0.5205(11) 0.35(2) Uiso 1 1 d . . .
O48V O 0.3874(17) 0.9846(9) 0.2936(8) 0.268(16) Uiso 1 1 d . . .
O49V O 0.735(2) 0.9194(12) 0.1014(11) 0.36(3) Uiso 1 1 d . . .
O50V O 1.579(2) 0.5553(11) 0.2284(10) 0.33(2) Uiso 1 1 d . . .
O51V O 0.8556(18) 0.5822(9) 0.3120(9) 0.289(19) Uiso 1 1 d . . .
O52V O 1.1681(17) 0.6910(8) -0.0609(8) 0.261(16) Uiso 1 1 d . . .
O53V O 0.9592(19) 0.5374(10) 0.2572(9) 0.30(2) Uiso 1 1 d . . .
O54V O 1.3663(15) 0.6975(8) 0.0059(8) 0.240(14) Uiso 1 1 d . . .
O55V O 1.4847(14) 0.6543(8) -0.0234(7) 0.233(13) Uiso 1 1 d . . .
O56V O 0.9230(15) 0.5953(8) 0.2608(7) 0.235(14) Uiso 1 1 d . . .
O58V O 1.0893(13) 0.9424(7) 0.3120(6) 0.211(12) Uiso 1 1 d . . .
O60V O 0.1352(17) 0.9040(9) 0.1019(9) 0.276(17) Uiso 1 1 d . . .
O61V O 1.2896(19) 0.6955(10) -0.0407(9) 0.294(19) Uiso 1 1 d . . .
O62V O 1.0136(14) 0.8052(7) 0.3762(7) 0.218(13) Uiso 1 1 d . . .
O63V O 1.5442(14) 0.5191(8) 0.1877(7) 0.236(14) Uiso 1 1 d . . .
O64V O 1.0628(15) 0.9047(8) 0.1784(7) 0.234(14) Uiso 1 1 d . . .
O65V O 0.1456(18) 0.8926(9) 0.1479(9) 0.284(18) Uiso 1 1 d . . .
O67V O 0.2800(10) 0.8254(5) 0.3405(5) 0.156(8) Uiso 1 1 d . . .
O68V O 0.6543(14) 0.7089(7) -0.0268(7) 0.217(13) Uiso 1 1 d . . .
O69V O 1.3576(18) 0.7115(9) -0.0774(8) 0.273(17) Uiso 1 1 d . . .
O70V O 1.1889(13) 0.8534(7) 0.3600(7) 0.215(12) Uiso 1 1 d . . .
O72V O 0.9768(16) 0.5209(8) 0.1943(8) 0.257(15) Uiso 1 1 d . . .
O73V O 0.5692(13) 0.8841(7) 0.0937(7) 0.213(12) Uiso 1 1 d . . .
O77V O 1.0717(14) 0.9624(8) 0.1815(7) 0.239(14) Uiso 1 1 d . . .
O78V O 0.4538(15) 0.8772(8) 0.0832(7) 0.236(14) Uiso 1 1 d . . .
O79V O 0.0337(14) 0.8847(7) 0.0714(7) 0.221(13) Uiso 1 1 d . . .
O81V O 0.6537(11) 0.6572(6) 0.3700(6) 0.179(10) Uiso 1 1 d . . .
O82V O 1.1258(14) 0.8033(7) 0.3850(7) 0.213(12) Uiso 1 1 d . . .
O83V O 0.5850(15) 0.9807(8) 0.1925(8) 0.256(15) Uiso 1 1 d . . .
O84V O 1.0618(12) 0.5500(6) 0.2013(6) 0.190(10) Uiso 1 1 d . . .
O85V O 0.3610(15) 0.8632(8) 0.3686(7) 0.240(14) Uiso 1 1 d . . .
O86V O 0.7519(16) 0.6538(9) 0.3985(8) 0.263(16) Uiso 1 1 d . . .
O88V O 1.1441(12) 0.6362(6) 0.3535(6) 0.192(10) Uiso 1 1 d . . .
O89V O 1.1763(13) 0.6464(7) 0.4100(6) 0.205(11) Uiso 1 1 d . . .
O91V O 0.9340(10) 0.5215(5) -0.1825(5) 0.156(8) Uiso 1 1 d . . .
O92V O 1.2985(11) 0.8529(6) 0.1132(5) 0.175(9) Uiso 1 1 d . . .
O93V O 0.8905(13) 0.4982(7) 0.2781(7) 0.215(12) Uiso 1 1 d . . .
O94V O 0.8042(12) 0.5322(6) 0.2936(6) 0.193(11) Uiso 1 1 d . . .
O95V O 0.6954(10) 0.6255(5) 0.2807(5) 0.158(8) Uiso 1 1 d . . .
O96V O 0.9177(15) 0.6490(8) 0.4462(7) 0.242(14) Uiso 1 1 d . . .
O98V O 1.2199(9) 0.5979(5) 0.2684(5) 0.148(8) 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 N4A 86.2(6) . .
N1A Pd1A N2X 179.2(6) . .
N4A Pd1A N2X 94.6(6) . .
N1A Pd1A N1X 95.4(6) . .
N4A Pd1A N1X 178.2(7) . .
N2X Pd1A N1X 83.8(6) . .
N2A Pd2A N3X 179.5(6) . .
N2A Pd2A N7A 87.0(6) . .
N3X Pd2A N7A 93.2(5) . .
N2A Pd2A N4X 94.0(5) . .
N3X Pd2A N4X 85.8(5) . .
N7A Pd2A N4X 178.2(6) . .
N10A Pd3A N3A 85.6(7) . .
N10A Pd3A N5X 93.4(7) . .
N3A Pd3A N5X 178.5(9) . .
N10A Pd3A N6X 178.2(10) . .
N3A Pd3A N6X 93.8(7) . .
N5X Pd3A N6X 87.3(8) . .
N5A Pd4A N12A 86.8(6) . .
N5A Pd4A N8X 179.0(7) . .
N12A Pd4A N8X 93.9(6) . .
N5A Pd4A N7X 93.0(5) . .
N12A Pd4A N7X 178.0(7) . .
N8X Pd4A N7X 86.2(5) . .
N9X Pd5A N6A 179.4(7) . .
N9X Pd5A N10X 84.7(7) . .
N6A Pd5A N10X 94.7(6) . .
N9X Pd5A N8A 94.7(7) . .
N6A Pd5A N8A 85.8(6) . .
N10X Pd5A N8A 178.0(7) . .
N9A Pd6A N11A 84.8(6) . .
N9A Pd6A N12X 179.3(8) . .
N11A Pd6A N12X 94.9(7) . .
N9A Pd6A N11X 95.7(7) . .
N11A Pd6A N11X 179.3(8) . .
N12X Pd6A N11X 84.6(7) . .
C5A N1A C1A 116.2(17) . .
C5A N1A Pd1A 122.8(15) . .
C1A N1A Pd1A 121.0(13) . .
C2A C1A N1A 121.2(19) . .
C1A C2A C3A 123(2) . .
C2A C3A C4A 115.9(18) . .
C2A C3A C61A 123(2) . .
C4A C3A C61A 121.4(19) . .
C5A C4A C3A 116.5(18) . .
N1A C5A C4A 126.9(19) . .
C6A N2A C10A 117.5(16) . .
C6A N2A Pd2A 119.5(13) . .
C10A N2A Pd2A 122.4(13) . .
C7A C6A N2A 121.5(18) . .
C6A C7A C8A 119.1(17) . .
C9A C8A C7A 119.0(17) . .
C9A C8A C62A 122.5(17) . .
C7A C8A C62A 118.3(16) . .
C8A C9A C10A 120.4(17) . .
C9A C10A N2A 122.4(16) . .
C11A N3A C15A 117.8(18) . .
C11A N3A Pd3A 121.9(16) . .
C15A N3A Pd3A 120.1(16) . .
N3A C11A C12A 124(2) . .
C11A C12A C13A 120(2) . .
C14A C13A C12A 115.9(17) . .
C14A C13A C63A 121(2) . .
C12A C13A C63A 123.2(19) . .
C13A C14A C15A 119(2) . .
N3A C15A C14A 122(2) . .
C20A N4A C16A 121.5(16) . .
C20A N4A Pd1A 119.5(13) . .
C16A N4A Pd1A 118.4(14) . .
N4A C16A C17A 119.2(19) . .
C16A C17A C18A 118.9(18) . .
C19A C18A C17A 119.9(18) . .
C19A C18A C64A 119.7(19) . .
C17A C18A C64A 119.9(18) . .
C18A C19A C20A 120.3(19) . .
N4A C20A C19A 120.0(17) . .
C21A N5A C25A 117.5(15) . .
C21A N5A Pd4A 122.8(11) . .
C25A N5A Pd4A 118.9(13) . .
N5A C21A C22A 124.1(17) . .
C23A C22A C21A 117.6(19) . .
C24A C23A C22A 121.6(17) . .
C24A C23A C65A 121.1(18) . .
C22A C23A C65A 117(2) . .
C23A C24A C25A 118.8(17) . .
N5A C25A C24A 120.3(18) . .
C26A N6A C30A 120.0(19) . .
C26A N6A Pd5A 120.4(14) . .
C30A N6A Pd5A 119.4(15) . .
N6A C26A C27A 120.7(19) . .
C28A C27A C26A 122.6(19) . .
C27A C28A C29A 113(2) . .
C27A C28A C66A 123.3(19) . .
C29A C28A C66A 124.0(18) . .
C30A C29A C28A 124(2) . .
C29A C30A N6A 120(2) . .
C35A N7A C31A 116.3(14) . .
C35A N7A Pd2A 123.0(12) . .
C31A N7A Pd2A 120.6(11) . .
C32A C31A N7A 124.9(15) . .
C31A C32A C33A 119.0(16) . .
C32A C33A C34A 116.5(16) . .
C32A C33A C67A 120.2(16) . .
C34A C33A C67A 123.3(16) . .
C35A C34A C33A 120.2(16) . .
N7A C35A C34A 122.9(16) . .
C40A N8A C36A 122.8(16) . .
C40A N8A Pd5A 118.3(13) . .
C36A N8A Pd5A 118.7(14) . .
C37A C36A N8A 122.1(18) . .
C36A C37A C38A 120.2(18) . .
C39A C38A C37A 113.8(18) . .
C39A C38A C68A 124.0(17) . .
C37A C38A C68A 122.2(17) . .
C40A C39A C38A 122.4(18) . .
N8A C40A C39A 118.7(18) . .
C45A N9A C41A 117.2(16) . .
C45A N9A Pd6A 121.7(12) . .
C41A N9A Pd6A 120.9(13) . .
N9A C41A C42A 121.7(17) . .
C43A C42A C41A 119.0(16) . .
C42A C43A C44A 118.2(16) . .
C42A C43A C69A 119.3(16) . .
C44A C43A C69A 122.4(18) . .
C45A C44A C43A 119.7(19) . .
N9A C45A C44A 124.0(17) . .
C50A N10A C46A 115(2) . .
C50A N10A Pd3A 119.3(19) . .
C46A N10A Pd3A 126.1(18) . .
N10A C46A C47A 125(2) . .
C48A C47A C46A 119(2) . .
C47A C48A C49A 121(2) . .
C47A C48A C70A 117(3) . .
C49A C48A C70A 122(3) . .
C48A C49A C50A 113(2) . .
N10A C50A C49A 128(3) . .
C51A N11A C55A 116(2) . .
C51A N11A Pd6A 120.8(19) . .
C55A N11A Pd6A 122.5(16) . .
N11A C51A C52A 120(2) . .
C53A C52A C51A 121(2) . .
C52A C53A C54A 121(3) . .
C52A C53A C71A 122(2) . .
C54A C53A C71A 117(2) . .
C53A C54A C55A 115(2) . .
N11A C55A C54A 126(2) . .
C56A N12A C60A 119.4(17) . .
C56A N12A Pd4A 116.8(16) . .
C60A N12A Pd4A 123.6(14) . .
N12A C56A C57A 121(2) . .
C58A C57A C56A 119(2) . .
C59A C58A C57A 119(2) . .
C59A C58A C72A 124(2) . .
C57A C58A C72A 116(2) . .
C60A C59A C58A 118(2) . .
N12A C60A C59A 124.1(19) . .
N61A C61A N63A 123.9(19) . .
N61A C61A C3A 119.5(19) . .
N63A C61A C3A 116(2) . .
C61A N61A C62A 114.0(16) . .
N61A C62A N62A 126.6(18) . .
N61A C62A C8A 115.2(17) . .
N62A C62A C8A 117.9(18) . .
C63A N62A C62A 115.5(18) . .
N62A C63A N63A 124.1(19) . .
N62A C63A C13A 118(2) . .
N63A C63A C13A 118(2) . .
C63A N63A C61A 115.7(18) . .
N66A C64A N64A 128.0(18) . .
N66A C64A C18A 116.5(17) . .
N64A C64A C18A 115(2) . .
C64A N64A C65A 110.5(18) . .
N65A C65A N64A 126.8(18) . .
N65A C65A C23A 120.5(19) . .
N64A C65A C23A 113(2) . .
C65A N65A C66A 114.0(17) . .
N66A C66A N65A 125.8(19) . .
N66A C66A C28A 117.3(16) . .
N65A C66A C28A 116.6(18) . .
C64A N66A C66A 114.7(16) . .
N67A C67A N69A 125.3(16) . .
N67A C67A C33A 118.9(16) . .
N69A C67A C33A 115.7(18) . .
C67A N67A C68A 113.4(15) . .
N68A C68A N67A 126.2(16) . .
N68A C68A C38A 117.2(17) . .
N67A C68A C38A 116.6(15) . .
C68A N68A C69A 115.1(15) . .
N69A C69A N68A 125.7(16) . .
N69A C69A C43A 117.9(17) . .
N68A C69A C43A 116.4(16) . .
C69A N69A C67A 114.1(15) . .
N70A C70A N72A 128(2) . .
N70A C70A C48A 121(2) . .
N72A C70A C48A 111(3) . .
C70A N70A C71A 113.9(19) . .
N71A C71A N70A 125(3) . .
N71A C71A C53A 117(2) . .
N70A C71A C53A 117(2) . .
C71A N71A C72A 114(2) . .
N72A C72A N71A 129.2(19) . .
N72A C72A C58A 116(2) . .
N71A C72A C58A 115(2) . .
C72A N72A C70A 109(2) . .
N1X C3X C4X 105(3) . .
N2X C4X C3X 116(2) . .
C10X C9X N3X 109.4(16) . .
N4X C10X C9X 112.0(15) . .
C16X C15X N6X 117(3) . .
C15X C16X N5X 119(3) . .
C22X C21X N7X 123(3) . .
C21X C22X N8X 116(2) . .
C28X C27X N9X 123(3) . .
C27X C28X N10X 113(3) . .
C34X C33X N11X 111(2) . .
C33X C34X N12X 113(3) . .
C3X N1X C1X 104(2) . .
C3X N1X C2X 113(2) . .
C1X N1X C2X 107(2) . .
C3X N1X Pd1A 111.9(16) . .
C1X N1X Pd1A 110.4(17) . .
C2X N1X Pd1A 110.6(16) . .
C5X N2X C6X 108.7(18) . .
C5X N2X C4X 109.3(19) . .
C6X N2X C4X 117.0(19) . .
C5X N2X Pd1A 108.9(15) . .
C6X N2X Pd1A 108.1(14) . .
C4X N2X Pd1A 104.5(13) . .
C7X N3X C8X 108.1(14) . .
C7X N3X C9X 108.9(14) . .
C8X N3X C9X 108.4(13) . .
C7X N3X Pd2A 109.9(10) . .
C8X N3X Pd2A 115.0(10) . .
C9X N3X Pd2A 106.5(11) . .
C12X N4X C10X 108.4(13) . .
C12X N4X C11X 111.5(14) . .
C10X N4X C11X 110.7(13) . .
C12X N4X Pd2A 113.6(10) . .
C10X N4X Pd2A 104.7(10) . .
C11X N4X Pd2A 107.8(10) . .
C18X N5X C17X 112(2) . .
C18X N5X C16X 112(2) . .
C17X N5X C16X 106(2) . .
C18X N5X Pd3A 110.2(18) . .
C17X N5X Pd3A 114(2) . .
C16X N5X Pd3A 101.6(17) . .
C14X N6X C15X 111(3) . .
C14X N6X C13X 110(2) . .
C15X N6X C13X 109(2) . .
C14X N6X Pd3A 114.2(18) . .
C15X N6X Pd3A 103.8(17) . .
C13X N6X Pd3A 109.4(19) . .
C20X N7X C19X 110.9(19) . .
C20X N7X C21X 108.2(19) . .
C19X N7X C21X 105(2) . .
C20X N7X Pd4A 114.2(13) . .
C19X N7X Pd4A 111.6(15) . .
C21X N7X Pd4A 106.1(14) . .
C23X N8X C22X 109.8(16) . .
C23X N8X C24X 106.1(17) . .
C22X N8X C24X 104.4(18) . .
C23X N8X Pd4A 114.1(15) . .
C22X N8X Pd4A 108.2(12) . .
C24X N8X Pd4A 113.9(12) . .
C26X N9X C27X 113(2) . .
C26X N9X C25X 105.1(19) . .
C27X N9X C25X 106(2) . .
C26X N9X Pd5A 113.2(16) . .
C27X N9X Pd5A 105.1(18) . .
C25X N9X Pd5A 114.1(15) . .
C29X N10X C28X 107.8(19) . .
C29X N10X C30X 109.6(19) . .
C28X N10X C30X 109.2(18) . .
C29X N10X Pd5A 110.4(14) . .
C28X N10X Pd5A 108.6(14) . .
C30X N10X Pd5A 111.2(14) . .
C31X N11X C33X 115(2) . .
C31X N11X C32X 109(2) . .
C33X N11X C32X 104.7(17) . .
C31X N11X Pd6A 110.8(14) . .
C33X N11X Pd6A 105.9(16) . .
C32X N11X Pd6A 110.6(13) . .
C34X N12X C35X 114.5(19) . .
C34X N12X C36X 108.7(18) . .
C35X N12X C36X 102.3(18) . .
C34X N12X Pd6A 105.5(17) . .
C35X N12X Pd6A 113.2(12) . .
C36X N12X Pd6A 112.8(13) . .
N2Y Pd1B N1B 178.1(6) . .
N2Y Pd1B N4B 96.2(5) . .
N1B Pd1B N4B 85.4(6) . .
N2Y Pd1B N1Y 84.2(6) . .
N1B Pd1B N1Y 94.2(6) . .
N4B Pd1B N1Y 178.7(7) . .
N7B Pd2B N4Y 93.8(5) . .
N7B Pd2B N2B 85.7(5) . .
N4Y Pd2B N2B 179.0(6) . .
N7B Pd2B N3Y 178.2(7) . .
N4Y Pd2B N3Y 85.6(5) . .
N2B Pd2B N3Y 94.8(5) . .
N12B Pd3B N6Y 178.3(6) . .
N12B Pd3B N5Y 93.5(6) . .
N6Y Pd3B N5Y 86.8(6) . .
N12B Pd3B N3B 87.2(6) . .
N6Y Pd3B N3B 92.4(6) . .
N5Y Pd3B N3B 177.4(6) . .
N5B Pd4B N8Y 94.8(6) . .
N5B Pd4B N7Y 178.1(6) . .
N8Y Pd4B N7Y 84.8(6) . .
N5B Pd4B N11B 86.3(6) . .
N8Y Pd4B N11B 178.3(6) . .
N7Y Pd4B N11B 94.1(6) . .
N10Y Pd5B N9B 179.4(7) . .
N10Y Pd5B N10B 94.1(7) . .
N9B Pd5B N10B 86.2(6) . .
N10Y Pd5B N9Y 86.7(7) . .
N9B Pd5B N9Y 93.0(7) . .
N10B Pd5B N9Y 178.6(7) . .
N6B Pd6B N11Y 178.7(6) . .
N6B Pd6B N12Y 93.3(6) . .
N11Y Pd6B N12Y 85.5(6) . .
N6B Pd6B N8B 86.5(5) . .
N11Y Pd6B N8B 94.6(6) . .
N12Y Pd6B N8B 177.6(7) . .
C1B N1B C5B 118.9(17) . .
C1B N1B Pd1B 123.3(15) . .
C5B N1B Pd1B 117.5(12) . .
N1B C1B C2B 124(2) . .
C1B C2B C3B 118.5(17) . .
C2B C3B C4B 119.8(17) . .
C2B C3B C61B 125.4(19) . .
C4B C3B C61B 115(2) . .
C5B C4B C3B 117.2(18) . .
C4B C5B N1B 121.7(17) . .
C6B N2B C10B 119.5(15) . .
C6B N2B Pd2B 121.1(11) . .
C10B N2B Pd2B 118.8(13) . .
N2B C6B C7B 122.5(16) . .
C6B C7B C8B 118.7(18) . .
C9B C8B C7B 119.1(16) . .
C9B C8B C62B 120.3(18) . .
C7B C8B C62B 120.6(19) . .
C8B C9B C10B 118.5(18) . .
N2B C10B C9B 121.6(19) . .
C11B N3B C15B 120.7(17) . .
C11B N3B Pd3B 118.2(13) . .
C15B N3B Pd3B 121.1(13) . .
N3B C11B C12B 120.1(17) . .
C13B C12B C11B 120.1(18) . .
C12B C13B C14B 121(2) . .
C12B C13B C63B 121.4(18) . .
C14B C13B C63B 117.9(18) . .
C13B C14B C15B 117.8(17) . .
N3B C15B C14B 120.5(16) . .
C20B N4B C16B 120.7(17) . .
C20B N4B Pd1B 119.3(14) . .
C16B N4B Pd1B 119.6(13) . .
N4B C16B C17B 120.0(17) . .
C18B C17B C16B 119.6(18) . .
C17B C18B C19B 117.8(17) . .
C17B C18B C64B 121.8(18) . .
C19B C18B C64B 120.4(17) . .
C20B C19B C18B 119.3(18) . .
N4B C20B C19B 122.5(19) . .
C21B N5B C25B 117.0(16) . .
C21B N5B Pd4B 122.1(13) . .
C25B N5B Pd4B 120.9(12) . .
C22B C21B N5B 122.9(18) . .
C21B C22B C23B 121.5(18) . .
C24B C23B C22B 116.9(18) . .
C24B C23B C65B 119.3(17) . .
C22B C23B C65B 123.9(16) . .
C23B C24B C25B 119.9(17) . .
N5B C25B C24B 121.4(16) . .
C26B N6B C30B 117.5(15) . .
C26B N6B Pd6B 117.9(13) . .
C30B N6B Pd6B 124.1(12) . .
N6B C26B C27B 121.8(18) . .
C28B C27B C26B 118.4(18) . .
C27B C28B C29B 119.5(17) . .
C27B C28B C66B 118.8(18) . .
C29B C28B C66B 121.6(18) . .
C30B C29B C28B 120.7(18) . .
C29B C30B N6B 122.1(16) . .
C35B N7B C31B 115.5(16) . .
C35B N7B Pd2B 118.9(13) . .
C31B N7B Pd2B 124.9(14) . .
C32B C31B N7B 124.5(18) . .
C31B C32B C33B 118.2(16) . .
C34B C33B C32B 121.0(17) . .
C34B C33B C67B 118(2) . .
C32B C33B C67B 120.7(18) . .
C33B C34B C35B 117.4(19) . .
N7B C35B C34B 123.4(18) . .
C40B N8B C36B 119.3(17) . .
C40B N8B Pd6B 119.4(14) . .
C36B N8B Pd6B 121.0(13) . .
N8B C36B C37B 124.5(19) . .
C36B C37B C38B 114(2) . .
C39B C38B C37B 121.0(18) . .
C39B C38B C68B 123.7(19) . .
C37B C38B C68B 115(2) . .
C40B C39B C38B 117.8(19) . .
N8B C40B C39B 123.0(19) . .
C45B N9B C41B 118.4(19) . .
C45B N9B Pd5B 120.4(15) . .
C41B N9B Pd5B 121.0(14) . .
N9B C41B C42B 121.6(18) . .
C43B C42B C41B 119.2(17) . .
C42B C43B C44B 119.7(19) . .
C42B C43B C69B 120.5(18) . .
C44B C43B C69B 118.6(18) . .
C45B C44B C43B 118.3(18) . .
N9B C45B C44B 122.4(19) . .
C50B N10B C46B 117.3(15) . .
C50B N10B Pd5B 122.1(12) . .
C46B N10B Pd5B 120.1(11) . .
N10B C46B C47B 123.6(17) . .
C48B C47B C46B 117.6(18) . .
C49B C48B C47B 117.9(17) . .
C49B C48B C70B 123.6(17) . .
C47B C48B C70B 118.2(19) . .
C50B C49B C48B 118.7(16) . .
N10B C50B C49B 124.2(17) . .
C51B N11B C55B 120.8(17) . .
C51B N11B Pd4B 120.5(13) . .
C55B N11B Pd4B 118.0(13) . .
N11B C51B C52B 123.4(19) . .
C51B C52B C53B 117.8(18) . .
C52B C53B C54B 118.5(17) . .
C52B C53B C71B 121.9(18) . .
C54B C53B C71B 119.5(16) . .
C55B C54B C53B 119.2(16) . .
N11B C55B C54B 120.0(17) . .
C60B N12B C56B 118.2(15) . .
C60B N12B Pd3B 121.7(12) . .
C56B N12B Pd3B 118.9(13) . .
C57B C56B N12B 121.6(17) . .
C56B C57B C58B 120.0(16) . .
C59B C58B C57B 120.0(16) . .
C59B C58B C72B 117.0(17) . .
C57B C58B C72B 123.0(16) . .
C58B C59B C60B 116.6(17) . .
N12B C60B C59B 123.5(17) . .
N63B C61B N61B 125.0(16) . .
N63B C61B C3B 123.1(18) . .
N61B C61B C3B 112(2) . .
C62B N61B C61B 114.3(17) . .
N61B C62B N62B 124.2(16) . .
N61B C62B C8B 117.6(19) . .
N62B C62B C8B 118.2(18) . .
C63B N62B C62B 114.7(16) . .
N62B C63B N63B 127.7(19) . .
N62B C63B C13B 117.7(18) . .
N63B C63B C13B 114.6(17) . .
C61B N63B C63B 114.1(15) . .
N64B C64B N66B 125.1(18) . .
N64B C64B C18B 117.8(18) . .
N66B C64B C18B 117.1(19) . .
C64B N64B C65B 116.9(16) . .
N64B C65B N65B 122.9(19) . .
N64B C65B C23B 119.5(16) . .
N65B C65B C23B 117.6(17) . .
C66B N65B C65B 113.6(17) . .
N66B C66B N65B 127.0(17) . .
N66B C66B C28B 116.4(18) . .
N65B C66B C28B 116.5(17) . .
C66B N66B C64B 114.4(17) . .
N69B C67B N67B 123.5(18) . .
N69B C67B C33B 119(2) . .
N67B C67B C33B 118(2) . .
C68B N67B C67B 114.4(19) . .
N68B C68B N67B 126(2) . .
N68B C68B C38B 120.5(18) . .
N67B C68B C38B 113(2) . .
C68B N68B C69B 115.8(17) . .
N68B C69B N69B 125(2) . .
N68B C69B C43B 118.8(18) . .
N69B C69B C43B 116(2) . .
C67B N69B C69B 114.7(19) . .
N70B C70B N72B 124.1(17) . .
N70B C70B C48B 121.0(17) . .
N72B C70B C48B 114.5(18) . .
C70B N70B C71B 116.7(16) . .
N70B C71B N71B 124.6(17) . .
N70B C71B C53B 118.2(17) . .
N71B C71B C53B 117.2(17) . .
C72B N71B C71B 114.9(15) . .
N71B C72B N72B 125.8(17) . .
N71B C72B C58B 119.3(16) . .
N72B C72B C58B 115.0(17) . .
C70B N72B C72B 113.7(16) . .
C4Y C3Y N1Y 111.2(19) . .
C3Y C4Y N2Y 109.1(19) . .
C10Y C9Y N3Y 110.8(17) . .
C9Y C10Y N4Y 109.3(17) . .
C16Y C15Y N5Y 109.2(19) . .
C15Y C16Y N6Y 110.5(19) . .
N7Y C21Y C22Y 112(2) . .
C21Y C22Y N8Y 111(2) . .
C28Y C27Y N9Y 118(3) . .
C27Y C28Y N10Y 122(3) . .
C34Y C33Y N12Y 115(2) . .
N11Y C34Y C33Y 114(2) . .
C1Y N1Y C2Y 109.6(17) . .
C1Y N1Y C3Y 110.1(18) . .
C2Y N1Y C3Y 110.5(18) . .
C1Y N1Y Pd1B 110.5(14) . .
C2Y N1Y Pd1B 110.7(13) . .
C3Y N1Y Pd1B 105.4(12) . .
C4Y N2Y C5Y 111.3(16) . .
C4Y N2Y C6Y 107.6(15) . .
C5Y N2Y C6Y 105.8(15) . .
C4Y N2Y Pd1B 108.1(12) . .
C5Y N2Y Pd1B 111.5(12) . .
C6Y N2Y Pd1B 112.6(11) . .
C8Y N3Y C9Y 105.8(15) . .
C8Y N3Y C7Y 110.4(15) . .
C9Y N3Y C7Y 112.8(16) . .
C8Y N3Y Pd2B 115.1(12) . .
C9Y N3Y Pd2B 104.7(11) . .
C7Y N3Y Pd2B 108.0(11) . .
C12Y N4Y C10Y 112.1(14) . .
C12Y N4Y C11Y 106.8(13) . .
C10Y N4Y C11Y 105.9(15) . .
C12Y N4Y Pd2B 112.8(12) . .
C10Y N4Y Pd2B 106.6(10) . .
C11Y N4Y Pd2B 112.5(10) . .
C13Y N5Y C15Y 110.1(16) . .
C13Y N5Y C14Y 108.5(17) . .
C15Y N5Y C14Y 108.2(15) . .
C13Y N5Y Pd3B 111.9(13) . .
C15Y N5Y Pd3B 105.0(12) . .
C14Y N5Y Pd3B 113.0(12) . .
C18Y N6Y C16Y 110.1(15) . .
C18Y N6Y C17Y 108.1(16) . .
C16Y N6Y C17Y 108.1(16) . .
C18Y N6Y Pd3B 115.2(12) . .
C16Y N6Y Pd3B 104.3(13) . .
C17Y N6Y Pd3B 110.9(12) . .
C21Y N7Y C19Y 113.2(18) . .
C21Y N7Y C20Y 108.3(17) . .
C19Y N7Y C20Y 106.7(18) . .
C21Y N7Y Pd4B 106.9(14) . .
C19Y N7Y Pd4B 110.4(13) . .
C20Y N7Y Pd4B 111.5(13) . .
C23Y N8Y C24Y 107.0(19) . .
C23Y N8Y C22Y 110.9(19) . .
C24Y N8Y C22Y 107.6(17) . .
C23Y N8Y Pd4B 111.7(15) . .
C24Y N8Y Pd4B 114.5(12) . .
C22Y N8Y Pd4B 105.0(14) . .
C27Y N9Y C26Y 107.1(19) . .
C27Y N9Y C25Y 109.7(19) . .
C26Y N9Y C25Y 107.1(19) . .
C27Y N9Y Pd5B 106.8(15) . .
C26Y N9Y Pd5B 111.5(14) . .
C25Y N9Y Pd5B 114.4(14) . .
C29Y N10Y C28Y 116(2) . .
C29Y N10Y C30Y 100(2) . .
C28Y N10Y C30Y 106(2) . .
C29Y N10Y Pd5B 113.2(17) . .
C28Y N10Y Pd5B 105.6(16) . .
C30Y N10Y Pd5B 115.9(13) . .
C34Y N11Y C35Y 110.0(18) . .
C34Y N11Y C36Y 106.3(17) . .
C35Y N11Y C36Y 106.8(15) . .
C34Y N11Y Pd6B 109.3(14) . .
C35Y N11Y Pd6B 112.7(11) . .
C36Y N11Y Pd6B 111.5(13) . .
C32Y N12Y C31Y 115.2(19) . .
C32Y N12Y C33Y 106.6(19) . .
C31Y N12Y C33Y 111.0(19) . .
C32Y N12Y Pd6B 114.3(14) . .
C31Y N12Y Pd6B 103.5(15) . .
C33Y N12Y Pd6B 106.0(13) . .
C10G C11G C15G 120.5(19) . .
C10G C11G C12G 129(2) . .
C15G C11G C12G 110.0(13) . .
C10G C11G Mn1G 131.9(18) . .
C15G C11G Mn1G 71.5(9) . .
C12G C11G Mn1G 69.9(10) . .
C11G C12G C13G 105.1(16) . .
C11G C12G Mn1G 69.5(10) . .
C13G C12G Mn1G 70.0(11) . .
C14G C13G C12G 110.0(19) . .
C14G C13G Mn1G 72.4(12) . .
C12G C13G Mn1G 68.9(11) . .
C15G C14G C13G 106.0(16) . .
C15G C14G Mn1G 68.7(10) . .
C13G C14G Mn1G 67.6(11) . .
C11G C15G C14G 109.0(14) . .
C11G C15G Mn1G 68.4(9) . .
C14G C15G Mn1G 72.0(10) . .
C16G Mn1G C17G 95.2(12) . .
C16G Mn1G C18G 91.5(12) . .
C17G Mn1G C18G 93.2(12) . .
C16G Mn1G C11G 86.1(11) . .
C17G Mn1G C11G 133.4(12) . .
C18G Mn1G C11G 133.4(11) . .
C16G Mn1G C12G 109.4(12) . .
C17G Mn1G C12G 97.2(12) . .
C18G Mn1G C12G 155.5(12) . .
C11G Mn1G C12G 40.6(6) . .
C16G Mn1G C13G 150.1(12) . .
C17G Mn1G C13G 94.1(13) . .
C18G Mn1G C13G 116.2(12) . .
C11G Mn1G C13G 67.2(8) . .
C12G Mn1G C13G 41.1(6) . .
C16G Mn1G C15G 101.6(12) . .
C17G Mn1G C15G 160.7(13) . .
C18G Mn1G C15G 95.9(12) . .
C11G Mn1G C15G 40.0(6) . .
C12G Mn1G C15G 68.3(8) . .
C13G Mn1G C15G 66.7(8) . .
C16G Mn1G C14G 140.2(12) . .
C17G Mn1G C14G 124.6(13) . .
C18G Mn1G C14G 87.1(12) . .
C11G Mn1G C14G 67.1(8) . .
C12G Mn1G C14G 68.8(9) . .
C13G Mn1G C14G 40.0(6) . .
C15G Mn1G C14G 39.3(6) . .
O16G C16G Mn1G 174(3) . .
O17G C17G Mn1G 175(3) . .
O18G C18G Mn1G 177(3) . .
C20G C21G C22G 125(2) . .
C20G C21G C25G 123(2) . .
C22G C21G C25G 110.7(14) . .
C20G C21G Mn2G 137(3) . .
C22G C21G Mn2G 71.7(11) . .
C25G C21G Mn2G 70.6(10) . .
C23G C22G C21G 105.0(16) . .
C23G C22G Mn2G 71.5(10) . .
C21G C22G Mn2G 67.3(10) . .
C22G C23G C24G 111.4(17) . .
C22G C23G Mn2G 68.8(11) . .
C24G C23G Mn2G 69.8(11) . .
C25G C24G C23G 105.6(16) . .
C25G C24G Mn2G 67.5(10) . .
C23G C24G Mn2G 69.8(10) . .
C21G C25G C24G 107.1(14) . .
C21G C25G Mn2G 67.9(10) . .
C24G C25G Mn2G 71.8(11) . .
C27G Mn2G C26G 92.3(14) . .
C27G Mn2G C28G 93.1(12) . .
C26G Mn2G C28G 93.7(14) . .
C27G Mn2G C21G 114.3(11) . .
C26G Mn2G C21G 97.4(13) . .
C28G Mn2G C21G 149.7(12) . .
C27G Mn2G C25G 154.9(11) . .
C26G Mn2G C25G 97.6(13) . .
C28G Mn2G C25G 109.1(11) . .
C21G Mn2G C25G 41.6(7) . .
C27G Mn2G C22G 85.8(11) . .
C26G Mn2G C22G 129.6(13) . .
C28G Mn2G C22G 136.7(11) . .
C21G Mn2G C22G 41.0(6) . .
C25G Mn2G C22G 70.0(8) . .
C27G Mn2G C24G 136.5(11) . .
C26G Mn2G C24G 131.1(13) . .
C28G Mn2G C24G 82.9(12) . .
C21G Mn2G C24G 68.6(9) . .
C25G Mn2G C24G 40.7(6) . .
C22G Mn2G C24G 69.2(9) . .
C27G Mn2G C23G 98.4(10) . .
C26G Mn2G C23G 163.3(13) . .
C28G Mn2G C23G 98.3(11) . .
C21G Mn2G C23G 66.5(8) . .
C25G Mn2G C23G 67.6(8) . .
C22G Mn2G C23G 39.7(5) . .
C24G Mn2G C23G 40.4(5) . .
O26G C26G Mn2G 173(3) . .
O27G C27G Mn2G 176(2) . .
O28G C28G Mn2G 175(2) . .
C30G C31G C32G 129(3) . .
C30G C31G C35G 121(3) . .
C32G C31G C35G 110.2(15) . .
C30G C31G Mn3G 121(3) . .
C32G C31G Mn3G 70.6(12) . .
C35G C31G Mn3G 71.4(11) . .
C31G C32G C33G 103.5(18) . .
C31G C32G Mn3G 68.0(12) . .
C33G C32G Mn3G 69.9(12) . .
C34G C33G C32G 113(2) . .
C34G C33G Mn3G 71.3(12) . .
C32G C33G Mn3G 68.2(12) . .
C35G C34G C33G 103.7(18) . .
C35G C34G Mn3G 68.2(11) . .
C33G C34G Mn3G 68.0(12) . .
C34G C35G C31G 109.9(16) . .
C34G C35G Mn3G 71.5(12) . .
C31G C35G Mn3G 67.1(11) . .
C38G Mn3G C36G 91.4(16) . .
C38G Mn3G C37G 92.4(14) . .
C36G Mn3G C37G 91.5(13) . .
C38G Mn3G C31G 125.1(14) . .
C36G Mn3G C31G 97.2(15) . .
C37G Mn3G C31G 141.0(18) . .
C38G Mn3G C32G 158.2(18) . .
C36G Mn3G C32G 106.2(14) . .
C37G Mn3G C32G 99.7(17) . .
C31G Mn3G C32G 41.4(6) . .
C38G Mn3G C35G 89.6(15) . .
C36G Mn3G C35G 123.0(18) . .
C37G Mn3G C35G 145.4(14) . .
C31G Mn3G C35G 41.6(7) . .
C32G Mn3G C35G 70.2(10) . .
C38G Mn3G C33G 123(2) . .
C36G Mn3G C33G 145.2(15) . .
C37G Mn3G C33G 83.5(15) . .
C31G Mn3G C33G 67.9(10) . .
C32G Mn3G C33G 41.8(6) . .
C35G Mn3G C33G 66.8(10) . .
C38G Mn3G C34G 88(2) . .
C36G Mn3G C34G 163.2(18) . .
C37G Mn3G C34G 105.3(14) . .
C31G Mn3G C34G 69.9(9) . .
C32G Mn3G C34G 71.6(11) . .
C35G Mn3G C34G 40.3(6) . .
C33G Mn3G C34G 40.7(6) . .
O36G C36G Mn3G 175(4) . .
O37G C37G Mn3G 178(4) . .
O38G C38G Mn3G 177(5) . .
C40G C41G C42G 129(3) . .
C40G C41G C45G 120(3) . .
C42G C41G C45G 110.4(15) . .
C40G C41G Mn4G 133(3) . .
C42G C41G Mn4G 70.4(12) . .
C45G C41G Mn4G 71.2(11) . .
C41G C42G C43G 105.0(17) . .
C41G C42G Mn4G 68.3(11) . .
C43G C42G Mn4G 70.1(12) . .
C44G C43G C42G 109.6(19) . .
C44G C43G Mn4G 71.5(12) . .
C42G C43G Mn4G 67.8(12) . .
C45G C44G C43G 106.7(17) . .
C45G C44G Mn4G 67.8(11) . .
C43G C44G Mn4G 68.0(11) . .
C44G C45G C41G 108.3(16) . .
C44G C45G Mn4G 72.1(11) . .
C41G C45G Mn4G 67.4(11) . .
C47G Mn4G C46G 89.4(11) . .
C47G Mn4G C48G 93.3(12) . .
C46G Mn4G C48G 87.2(11) . .
C47G Mn4G C41G 128.2(11) . .
C46G Mn4G C41G 142.3(15) . .
C48G Mn4G C41G 92.4(13) . .
C47G Mn4G C42G 166.5(13) . .
C46G Mn4G C42G 101.2(14) . .
C48G Mn4G C42G 95.5(12) . .
C41G Mn4G C42G 41.3(6) . .
C47G Mn4G C45G 96.4(12) . .
C46G Mn4G C45G 147.4(12) . .
C48G Mn4G C45G 124.2(14) . .
C41G Mn4G C45G 41.4(7) . .
C42G Mn4G C45G 70.2(10) . .
C47G Mn4G C43G 132.6(15) . .
C46G Mn4G C43G 84.4(12) . .
C48G Mn4G C43G 133.1(12) . .
C41G Mn4G C43G 68.7(9) . .
C42G Mn4G C43G 42.0(6) . .
C45G Mn4G C43G 68.1(9) . .
C47G Mn4G C44G 98.9(15) . .
C46G Mn4G C44G 107.4(12) . .
C48G Mn4G C44G 161.0(12) . .
C41G Mn4G C44G 68.7(9) . .
C42G Mn4G C44G 70.2(10) . .
C45G Mn4G C44G 40.1(6) . .
C43G Mn4G C44G 40.5(6) . .
O46G C46G Mn4G 174(3) . .
O47G C47G Mn4G 177(3) . .
O48G C48G Mn4G 177(3) . .
C50G C51G C55G 120(2) . .
C50G C51G C52G 128(3) . .
C55G C51G C52G 111.3(15) . .
C50G C51G Mn5G 128(2) . .
C55G C51G Mn5G 71.3(11) . .
C52G C51G Mn5G 70.3(11) . .
C51G C52G C53G 102.9(17) . .
C51G C52G Mn5G 68.4(11) . .
C53G C52G Mn5G 70.1(12) . .
C52G C53G C54G 112(2) . .
C52G C53G Mn5G 68.3(12) . .
C54G C53G Mn5G 70.8(12) . .
C55G C54G C53G 104.2(17) . .
C55G C54G Mn5G 68.6(11) . .
C53G C54G Mn5G 68.1(11) . .
C54G C55G C51G 109.2(16) . .
C54G C55G Mn5G 71.3(11) . .
C51G C55G Mn5G 67.6(11) . .
C56G Mn5G C57G 93.1 . .
C56G Mn5G C58G 85.1 . .
C57G Mn5G C58G 93.2 . .
C56G Mn5G C51G 91.3(10) . .
C57G Mn5G C51G 132.0(10) . .
C58G Mn5G C51G 134.8(10) . .
C56G Mn5G C52G 109.4(11) . .
C57G Mn5G C52G 155.5(11) . .
C58G Mn5G C52G 98.1(10) . .
C51G Mn5G C52G 41.4(6) . .
C56G Mn5G C55G 109.9(11) . .
C57G Mn5G C55G 93.3(10) . .
C58G Mn5G C55G 163.3(11) . .
C51G Mn5G C55G 41.1(7) . .
C52G Mn5G C55G 70.4(10) . .
C56G Mn5G C53G 151.0(11) . .
C57G Mn5G C53G 115.7(11) . .
C58G Mn5G C53G 96.2(11) . .
C51G Mn5G C53G 67.3(10) . .
C52G Mn5G C53G 41.6(6) . .
C55G Mn5G C53G 67.1(10) . .
C56G Mn5G C54G 149.2(10) . .
C57G Mn5G C54G 84.1(10) . .
C58G Mn5G C54G 125.6(10) . .
C51G Mn5G C54G 69.0(9) . .
C52G Mn5G C54G 71.7(10) . .
C55G Mn5G C54G 40.1(6) . .
C53G Mn5G C54G 41.1(6) . .
O56G C56G Mn5G 171.1 . .
O57G C57G Mn5G 177.4 . .
O58G C58G Mn5G 164.6 . .
C60G C61G C62G 131(2) . .
C60G C61G C65G 122(2) . .
C62G C61G C65G 106.5(15) . .
C60G C61G Mn6G 114.1(19) . .
C62G C61G Mn6G 71.5(12) . .
C65G C61G Mn6G 70.7(8) . .
C61G C62G C63G 106.8(18) . .
C61G C62G Mn6G 67.7(11) . .
C63G C62G Mn6G 69.9(12) . .
C62G C63G C64G 111(2) . .
C62G C63G Mn6G 68.8(12) . .
C64G C63G Mn6G 69.7(12) . .
C65G C64G C63G 102.2(17) . .
C65G C64G Mn6G 68.5(8) . .
C63G C64G Mn6G 68.8(12) . .
C64G C65G C61G 113.3(14) . .
C64G C65G Mn6G 71.3(10) . .
C61G C65G Mn6G 67.7(9) . .
C66G Mn6G C67G 94.2 . .
C66G Mn6G C68G 83.4 . .
C67G Mn6G C68G 93.3 . .
C66G Mn6G C61G 141.9(9) . .
C67G Mn6G C61G 123.5(8) . .
C68G Mn6G C61G 98.5(7) . .
C66G Mn6G C65G 137.6 . .
C67G Mn6G C65G 97.2 . .
C68G Mn6G C65G 136.1 . .
C61G Mn6G C65G 41.5(7) . .
C66G Mn6G C62G 101.1(9) . .
C67G Mn6G C62G 163.8(8) . .
C68G Mn6G C62G 93.8(10) . .
C61G Mn6G C62G 40.9(6) . .
C65G Mn6G C62G 67.8(9) . .
C66G Mn6G C63G 78.8(9) . .
C67G Mn6G C63G 139.4(11) . .
C68G Mn6G C63G 124.8(10) . .
C61G Mn6G C63G 68.9(9) . .
C65G Mn6G C63G 66.2(9) . .
C62G Mn6G C63G 41.3(6) . .
C66G Mn6G C64G 97.5(6) . .
C67G Mn6G C64G 101.8(11) . .
C68G Mn6G C64G 164.8(11) . .
C61G Mn6G C64G 71.4(9) . .
C65G Mn6G C64G 40.2(6) . .
C62G Mn6G C64G 71.1(11) . .
C63G Mn6G C64G 41.5(6) . .
O66G C66G Mn6G 171.0 . .
O67G C67G Mn6G 177.4 . .
O68G C68G Mn6G 164.6 . .
C70G C71G C72G 130(3) . .
C70G C71G C75G 119(3) . .
C72G C71G C75G 110.6(16) . .
C70G C71G Mn7G 130(3) . .
C72G C71G Mn7G 71.1(12) . .
C75G C71G Mn7G 71.3(11) . .
C71G C72G C73G 103.9(17) . .
C71G C72G Mn7G 68.2(11) . .
C73G C72G Mn7G 69.6(12) . .
C74G C73G C72G 111(2) . .
C74G C73G Mn7G 71.7(12) . .
C72G C73G Mn7G 68.8(12) . .
C75G C74G C73G 105.2(18) . .
C75G C74G Mn7G 68.3(11) . .
C73G C74G Mn7G 67.6(12) . .
C74G C75G C71G 109.1(16) . .
C74G C75G Mn7G 72.3(12) . .
C71G C75G Mn7G 67.3(11) . .
C76G Mn7G C77G 93.2 . .
C76G Mn7G C78G 85.3 . .
C77G Mn7G C78G 93.3 . .
C76G Mn7G C71G 119.4(11) . .
C77G Mn7G C71G 98.5(11) . .
C78G Mn7G C71G 151.7(11) . .
C76G Mn7G C72G 158.8(11) . .
C77G Mn7G C72G 97.1(12) . .
C78G Mn7G C72G 112.4(11) . .
C71G Mn7G C72G 40.7(6) . .
C76G Mn7G C73G 134.7(13) . .
C77G Mn7G C73G 131.6(13) . .
C78G Mn7G C73G 85.4(11) . .
C71G Mn7G C73G 67.5(10) . .
C72G Mn7G C73G 41.6(6) . .
C76G Mn7G C75G 89.8(11) . .
C77G Mn7G C75G 131.9(11) . .
C78G Mn7G C75G 134.7(11) . .
C71G Mn7G C75G 41.4(7) . .
C72G Mn7G C75G 69.6(9) . .
C73G Mn7G C75G 66.9(9) . .
C76G Mn7G C74G 97.0(13) . .
C77G Mn7G C74G 166.3(12) . .
C78G Mn7G C74G 96.6(11) . .
C71G Mn7G C74G 68.5(9) . .
C72G Mn7G C74G 70.4(10) . .
C73G Mn7G C74G 40.6(6) . .
C75G Mn7G C74G 39.4(6) . .
O76G C76G Mn7G 171.1 . .
O77G C77G Mn7G 177.4 . .
O78G C78G Mn7G 164.6 . .
C70M C71M C72M 131(3) . .
C70M C71M C75M 119(3) . .
C72M C71M C75M 109.9(16) . .
C70M C71M Mn7M 128(3) . .
C72M C71M Mn7M 70.8(12) . .
C75M C71M Mn7M 70.9(12) . .
C71M C72M C73M 104.8(18) . .
C71M C72M Mn7M 68.3(12) . .
C73M C72M Mn7M 69.9(12) . .
C72M C73M C74M 111(2) . .
C72M C73M Mn7M 68.9(12) . .
C74M C73M Mn7M 71.7(13) . .
C75M C74M C73M 105.4(19) . .
C75M C74M Mn7M 68.0(12) . .
C73M C74M Mn7M 67.7(12) . .
C74M C75M C71M 108.9(17) . .
C74M C75M Mn7M 72.3(12) . .
C71M C75M Mn7M 67.6(11) . .
C76M Mn7M C77M 93.2 . .
C76M Mn7M C78M 85.1 . .
C77M Mn7M C78M 93.5 . .
C76M Mn7M C71M 143(2) . .
C77M Mn7M C71M 124(2) . .
C78M Mn7M C71M 94(2) . .
C76M Mn7M C72M 150(2) . .
C77M Mn7M C72M 91(2) . .
C78M Mn7M C72M 124(2) . .
C71M Mn7M C72M 40.9(7) . .
C76M Mn7M C75M 102(2) . .
C77M Mn7M C75M 161(2) . .
C78M Mn7M C75M 99(2) . .
C71M Mn7M C75M 41.4(8) . .
C72M Mn7M C75M 69.6(10) . .
C76M Mn7M C73M 109(2) . .
C77M Mn7M C73M 97(2) . .
C78M Mn7M C73M 162(2) . .
C71M Mn7M C73M 67.7(10) . .
C72M Mn7M C73M 41.2(7) . .
C75M Mn7M C73M 67.3(10) . .
C76M Mn7M C74M 86(2) . .
C77M Mn7M C74M 132(3) . .
C78M Mn7M C74M 134(3) . .
C71M Mn7M C74M 68.5(10) . .
C72M Mn7M C74M 69.9(11) . .
C75M Mn7M C74M 39.7(7) . .
C73M Mn7M C74M 40.6(6) . .
O76M C76M Mn7M 171.1 . .
O77M C77M Mn7M 177.44(14) . .
O78M C78M Mn7M 164.6 . .
C80G C81G C82G 128(3) . .
C80G C81G C85G 122(3) . .
C82G C81G C85G 109.9(15) . .
C80G C81G Mn8G 125.3(9) . .
C82G C81G Mn8G 70.9(10) . .
C85G C81G Mn8G 70.4(10) . .
C80H C82G C81G 128.9(19) . .
C80H C82G C83G 126(2) . .
C81G C82G C83G 104.6(17) . .
C80H C82G Mn8G 127(2) . .
C81G C82G Mn8G 68.1(10) . .
C83G C82G Mn8G 69.3(11) . .
C84G C83G C82G 111(2) . .
C84G C83G Mn8G 70.9(12) . .
C82G C83G Mn8G 69.1(11) . .
C85G C84G C83G 104.3(18) . .
C85G C84G Mn8G 68.1(10) . .
C83G C84G Mn8G 68.1(11) . .
C84G C85G C81G 109.7(16) . .
C84G C85G Mn8G 71.5(11) . .
C81G C85G Mn8G 68.1(9) . .
C86G Mn8G C87G 92.5(11) . .
C86G Mn8G C88G 90.3(11) . .
C87G Mn8G C88G 91.2(11) . .
C86G Mn8G C81G 157.1(19) . .
C87G Mn8G C81G 107.0(18) . .
C88G Mn8G C81G 100.9(15) . .
C86G Mn8G C85G 118(2) . .
C87G Mn8G C85G 148.4(17) . .
C88G Mn8G C85G 95.9(16) . .
C81G Mn8G C85G 41.5(7) . .
C86G Mn8G C82G 134(2) . .
C87G Mn8G C82G 83.9(17) . .
C88G Mn8G C82G 135.9(18) . .
C81G Mn8G C82G 40.9(6) . .
C85G Mn8G C82G 69.7(9) . .
C86G Mn8G C83G 96.0(19) . .
C87G Mn8G C83G 104(2) . .
C88G Mn8G C83G 163.3(17) . .
C81G Mn8G C83G 68.1(9) . .
C85G Mn8G C83G 67.6(9) . .
C82G Mn8G C83G 41.6(6) . .
C86G Mn8G C84G 87.5(19) . .
C87G Mn8G C84G 145(2) . .
C88G Mn8G C84G 124.3(19) . .
C81G Mn8G C84G 69.7(9) . .
C85G Mn8G C84G 40.5(6) . .
C82G Mn8G C84G 71.0(10) . .
C83G Mn8G C84G 41.1(6) . .
O86G C86G Mn8G 173(3) . .
O87G C87G Mn8G 176(4) . .
O88G C88G Mn8G 179.4(11) . .
C80M C81M C82M 128(3) . .
C80M C81M C85M 119(3) . .
C82M C81M C85M 112.4(14) . .
C80M C81M Mn8M 125.1(13) . .
C82M C81M Mn8M 70.5(11) . .
C85M C81M Mn8M 71.1(11) . .
C81M C82M C83M 101.2(13) . .
C81M C82M Mn8M 68.7(10) . .
C83M C82M Mn8M 69.7(12) . .
C82M C83M C84M 114.4(16) . .
C82M C83M Mn8M 69.1(12) . .
C84M C83M Mn8M 71.6(12) . .
C85M C84M C83M 102.9(17) . .
C85M C84M Mn8M 68.4(11) . .
C83M C84M Mn8M 67.7(12) . .
C84M C85M C81M 108.9(16) . .
C84M C85M Mn8M 71.7(12) . .
C81M C85M Mn8M 67.9(10) . .
C86M Mn8M C87M 92.7(13) . .
C86M Mn8M C88M 91.2(13) . .
C87M Mn8M C88M 92.1(13) . .
C86M Mn8M C81M 150(3) . .
C87M Mn8M C81M 112(3) . .
C88M Mn8M C81M 105(3) . .
C86M Mn8M C82M 124(3) . .
C87M Mn8M C82M 94(3) . .
C88M Mn8M C82M 144(3) . .
C81M Mn8M C82M 40.8(7) . .
C86M Mn8M C83M 88(3) . .
C87M Mn8M C83M 118(3) . .
C88M Mn8M C83M 150(3) . .
C81M Mn8M C83M 65.7(6) . .
C82M Mn8M C83M 41.2(6) . .
C86M Mn8M C85M 116(3) . .
C87M Mn8M C85M 151(3) . .
C88M Mn8M C85M 88(3) . .
C81M Mn8M C85M 41.0(7) . .
C82M Mn8M C85M 70.3(9) . .
C83M Mn8M C85M 66.1(9) . .
C86M Mn8M C84M 82(3) . .
C87M Mn8M C84M 158(3) . .
C88M Mn8M C84M 110(3) . .
C81M Mn8M C84M 68.4(9) . .
C82M Mn8M C84M 71.6(10) . .
C83M Mn8M C84M 40.7(6) . .
C85M Mn8M C84M 39.9(7) . .
O86M C86M Mn8M 166(4) . .
O87M C87M Mn8M 168(4) . .
O88M C88M Mn8M 170(4) . .
O93N N9N O92N 120(2) . .
O93N N9N O91N 118(2) . .
O92N N9N O91N 122(2) . .
O93 N9 O91 123(3) . .
O93 N9 O92 116(3) . .
O91 N9 O92 120(3) . .
O12N N1N O13N 118(2) . .
O12N N1N O11N 122(2) . .
O13N N1N O11N 120.2(19) . .
O23N N2N O22N 118(2) . .
O23N N2N O21N 121(2) . .
O22N N2N O21N 120(2) . .
O32N N3N O33N 120(3) . .
O32N N3N O31N 120(3) . .
O33N N3N O31N 120(3) . .
O33 N3 O31 118(3) . .
O33 N3 O32 121(3) . .
O31 N3 O32 120(3) . .
O43N N4N O41N 114(2) . .
O43N N4N O42N 127(3) . .
O41N N4N O42N 119(3) . .
O53N N5N O52N 115(3) . .
O53N N5N O51N 116(3) . .
O52N N5N O51N 123(3) . .
O63N N6N O61N 107(2) . .
O63N N6N O62N 134(2) . .
O61N N6N O62N 119(2) . .
O71N N7N O73N 120.5(19) . .
O71N N7N O72N 119.4(18) . .
O73N N7N O72N 120.1(18) . .
O81N N8N O83N 123.3(18) . .
O81N N8N O82N 118.5(17) . .
O83N N8N O82N 118.2(18) . .
O12O N1O O11O 123(3) . .
O12O N1O O13O 117(2) . .
O11O N1O O13O 120(2) . .
O13' N1' O12' 115(3) . .
O13' N1' O11' 114(3) . .
O12' N1' O11' 117(3) . .
O22O N2O O23O 116(3) . .
O22O N2O O21O 115(3) . .
O23O N2O O21O 115(3) . .
O52O N5O O53O 116(2) . .
O52O N5O O51O 121.9(19) . .
O53O N5O O51O 118.7(19) . .
O63O N6O O62O 116(2) . .
O63O N6O O61O 123(2) . .
O62O N6O O61O 121(2) . .
O71O N7O O72O 119(3) . .
O71O N7O O73O 110(3) . .
O72O N7O O73O 113(3) . .
O71O N7O O60W 80(4) . 4_575
O72O N7O O60W 72(4) . 4_575
O73O N7O O60W 162(5) . 4_575
N7O O71O O60W 52(3) . 4_575
N7O O72O O60W 56(3) . 4_575
O82O N8O O83O 118(2) . .
O82O N8O O81O 119(2) . .
O83O N8O O81O 122(2) . .
O91O N9O O93O 119(2) . .
O91O N9O O92O 118(2) . .
O93O N9O O92O 120(3) . .
O92P N9P O93P 120(3) . .
O92P N9P O91P 121(3) . .
O93P N9P O91P 117(3) . .
O13P N1P O11P 119(3) . .
O13P N1P O12P 118(3) . .
O11P N1P O12P 113(3) . .
O21P N2P O23P 121(3) . .
O21P N2P O22P 120(2) . .
O23P N2P O22P 119(2) . .
O22Q N20Q O21Q 121(3) . .
O22Q N20Q O23Q 119(3) . .
O21Q N20Q O23Q 118(2) . .
O32P N3P O33P 116(3) . .
O32P N3P O31P 124(4) . .
O33P N3P O31P 117(3) . .
N3P O31P O16Z 128(6) . .
O33Q N3Q O32Q 116(3) . .
O33Q N3Q O31Q 116(3) . .
O32Q N3Q O31Q 118(3) . .
N3Q O32Q O28V 93(5) . .
O33R N3R O31R 116(3) . .
O33R N3R O32R 122(4) . .
O31R N3R O32R 120(3) . .
N3R O33R O16Z 83(7) . .
N4P N4P O41P 65(2) 3_765 .
N4P N4P O42P 177(4) 3_765 .
O41P N4P O42P 118(3) . .
N4P N4P O41P 62(2) 3_765 3_765
O41P N4P O41P 127(3) . 3_765
O42P N4P O41P 115(3) . 3_765
N4P O41P N4P 53(3) . 3_765
O51P N5P O53P 122(3) . .
O51P N5P O52P 115(3) . .
O53P N5P O52P 116(3) . .
O13W O13Z O2QW 145(4) . .
O31P O16Z O16W 133(6) . .
O31P O16Z O33R 62(4) . .
O16W O16Z O33R 97(4) . .
N7O O60W O72O 52(3) 4_576 4_576
N7O O60W O71O 48(3) 4_576 4_576
O72O O60W O71O 85(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 2.006(15) .
Pd1A N4A 2.067(15) .
Pd1A N2X 2.069(17) .
Pd1A N1X 2.069(18) .
Pd2A N2A 2.019(15) .
Pd2A N3X 2.040(14) .
Pd2A N7A 2.043(13) .
Pd2A N4X 2.086(12) .
Pd3A N10A 2.00(2) .
Pd3A N3A 2.045(17) .
Pd3A N5X 2.05(2) .
Pd3A N6X 2.08(2) .
Pd4A N5A 2.020(14) .
Pd4A N12A 2.045(15) .
Pd4A N8X 2.051(15) .
Pd4A N7X 2.053(14) .
Pd5A N9X 2.038(19) .
Pd5A N6A 2.041(15) .
Pd5A N10X 2.079(18) .
Pd5A N8A 2.108(15) .
Pd6A N9A 2.009(15) .
Pd6A N11A 2.036(18) .
Pd6A N12X 2.045(16) .
Pd6A N11X 2.050(18) .
N1A C5A 1.27(2) .
N1A C1A 1.38(2) .
C1A C2A 1.35(3) .
C2A C3A 1.37(3) .
C3A C4A 1.42(3) .
C3A C61A 1.44(3) .
C4A C5A 1.40(3) .
N2A C6A 1.37(2) .
N2A C10A 1.38(2) .
C6A C7A 1.36(3) .
C7A C8A 1.46(3) .
C8A C9A 1.31(2) .
C8A C62A 1.50(3) .
C9A C10A 1.38(3) .
N3A C11A 1.29(3) .
N3A C15A 1.31(3) .
C11A C12A 1.34(3) .
C12A C13A 1.42(3) .
C13A C14A 1.34(3) .
C13A C63A 1.44(3) .
C14A C15A 1.44(3) .
N4A C20A 1.33(2) .
N4A C16A 1.36(2) .
C16A C17A 1.39(3) .
C17A C18A 1.41(3) .
C18A C19A 1.33(2) .
C18A C64A 1.55(3) .
C19A C20A 1.39(2) .
N5A C21A 1.36(2) .
N5A C25A 1.37(2) .
C21A C22A 1.39(2) .
C22A C23A 1.38(2) .
C23A C24A 1.35(3) .
C23A C65A 1.53(3) .
C24A C25A 1.45(2) .
N6A C26A 1.33(2) .
N6A C30A 1.35(2) .
C26A C27A 1.38(3) .
C27A C28A 1.37(3) .
C28A C29A 1.44(3) .
C28A C66A 1.45(3) .
C29A C30A 1.32(3) .
N7A C35A 1.34(2) .
N7A C31A 1.35(2) .
C31A C32A 1.34(2) .
C32A C33A 1.39(2) .
C33A C34A 1.41(2) .
C33A C67A 1.47(3) .
C34A C35A 1.35(2) .
N8A C40A 1.30(2) .
N8A C36A 1.33(2) .
C36A C37A 1.32(3) .
C37A C38A 1.44(3) .
C38A C39A 1.42(3) .
C38A C68A 1.45(2) .
C39A C40A 1.37(3) .
N9A C45A 1.32(2) .
N9A C41A 1.35(2) .
C41A C42A 1.44(3) .
C42A C43A 1.35(2) .
C43A C44A 1.39(2) .
C43A C69A 1.47(2) .
C44A C45A 1.38(3) .
N10A C50A 1.31(3) .
N10A C46A 1.31(3) .
C46A C47A 1.35(3) .
C47A C48A 1.35(3) .
C48A C49A 1.39(3) .
C48A C70A 1.58(3) .
C49A C50A 1.41(3) .
N11A C51A 1.34(3) .
N11A C55A 1.34(3) .
C51A C52A 1.41(3) .
C52A C53A 1.32(3) .
C53A C54A 1.38(3) .
C53A C71A 1.48(3) .
C54A C55A 1.38(3) .
N12A C56A 1.32(3) .
N12A C60A 1.33(3) .
C56A C57A 1.41(3) .
C57A C58A 1.40(3) .
C58A C59A 1.37(3) .
C58A C72A 1.56(3) .
C59A C60A 1.37(3) .
C61A N61A 1.33(3) .
C61A N63A 1.39(2) .
N61A C62A 1.34(2) .
C62A N62A 1.35(2) .
N62A C63A 1.32(3) .
C63A N63A 1.35(3) .
C64A N66A 1.29(2) .
C64A N64A 1.34(2) .
N64A C65A 1.38(3) .
C65A N65A 1.30(3) .
N65A C66A 1.33(2) .
C66A N66A 1.31(2) .
C67A N67A 1.33(2) .
C67A N69A 1.38(2) .
N67A C68A 1.34(2) .
C68A N68A 1.33(2) .
N68A C69A 1.33(2) .
C69A N69A 1.32(2) .
C70A N70A 1.25(3) .
C70A N72A 1.42(3) .
N70A C71A 1.33(3) .
C71A N71A 1.32(3) .
N71A C72A 1.32(3) .
C72A N72A 1.28(3) .
C1X N1X 1.46(3) .
C2X N1X 1.47(3) .
C3X N1X 1.45(3) .
C3X C4X 1.48(3) .
C4X N2X 1.49(3) .
C5X N2X 1.46(3) .
C6X N2X 1.47(3) .
C7X N3X 1.48(2) .
C8X N3X 1.48(2) .
C9X C10X 1.47(2) .
C9X N3X 1.49(2) .
C10X N4X 1.47(2) .
C11X N4X 1.53(2) .
C12X N4X 1.44(2) .
C13X N6X 1.53(3) .
C14X N6X 1.46(4) .
C15X C16X 1.29(4) .
C15X N6X 1.47(3) .
C16X N5X 1.51(3) .
C17X N5X 1.43(3) .
C18X N5X 1.42(3) .
C19X N7X 1.39(3) .
C20X N7X 1.36(3) .
C21X C22X 1.37(3) .
C21X N7X 1.43(3) .
C22X N8X 1.46(3) .
C23X N8X 1.44(3) .
C24X N8X 1.49(3) .
C25X N9X 1.52(3) .
C26X N9X 1.45(3) .
C27X C28X 1.31(4) .
C27X N9X 1.48(4) .
C28X N10X 1.48(3) .
C29X N10X 1.46(3) .
C30X N10X 1.49(3) .
C31X N11X 1.43(3) .
C32X N11X 1.52(3) .
C33X C34X 1.40(3) .
C33X N11X 1.47(3) .
C34X N12X 1.43(3) .
C35X N12X 1.48(3) .
C36X N12X 1.57(3) .
Pd1B N2Y 2.005(15) .
Pd1B N1B 2.049(15) .
Pd1B N4B 2.056(15) .
Pd1B N1Y 2.095(16) .
Pd2B N7B 2.018(14) .
Pd2B N4Y 2.021(13) .
Pd2B N2B 2.037(14) .
Pd2B N3Y 2.051(14) .
Pd3B N12B 2.033(14) .
Pd3B N6Y 2.046(15) .
Pd3B N5Y 2.051(16) .
Pd3B N3B 2.077(15) .
Pd4B N5B 2.025(15) .
Pd4B N8Y 2.047(16) .
Pd4B N7Y 2.069(16) .
Pd4B N11B 2.085(16) .
Pd5B N10Y 1.999(17) .
Pd5B N9B 2.018(17) .
Pd5B N10B 2.026(14) .
Pd5B N9Y 2.035(15) .
Pd6B N6B 2.002(14) .
Pd6B N11Y 2.022(14) .
Pd6B N12Y 2.023(15) .
Pd6B N8B 2.031(16) .
N1B C1B 1.32(2) .
N1B C5B 1.38(2) .
C1B C2B 1.36(3) .
C2B C3B 1.37(3) .
C3B C4B 1.44(3) .
C3B C61B 1.51(3) .
C4B C5B 1.36(3) .
N2B C6B 1.33(2) .
N2B C10B 1.35(2) .
C6B C7B 1.36(2) .
C7B C8B 1.42(2) .
C8B C9B 1.37(3) .
C8B C62B 1.48(3) .
C9B C10B 1.39(3) .
N3B C11B 1.32(2) .
N3B C15B 1.36(2) .
C11B C12B 1.40(3) .
C12B C13B 1.35(2) .
C13B C14B 1.38(2) .
C13B C63B 1.52(3) .
C14B C15B 1.40(3) .
N4B C20B 1.32(2) .
N4B C16B 1.32(2) .
C16B C17B 1.44(2) .
C17B C18B 1.37(2) .
C18B C19B 1.40(3) .
C18B C64B 1.49(3) .
C19B C20B 1.39(3) .
N5B C21B 1.34(2) .
N5B C25B 1.36(2) .
C21B C22B 1.32(3) .
C22B C23B 1.38(2) .
C23B C24B 1.37(2) .
C23B C65B 1.50(3) .
C24B C25B 1.38(3) .
N6B C26B 1.34(2) .
N6B C30B 1.36(2) .
C26B C27B 1.46(3) .
C27B C28B 1.31(2) .
C28B C29B 1.40(2) .
C28B C66B 1.52(3) .
C29B C30B 1.35(2) .
N7B C35B 1.31(2) .
N7B C31B 1.34(2) .
C31B C32B 1.34(2) .
C32B C33B 1.38(2) .
C33B C34B 1.30(2) .
C33B C67B 1.52(3) .
C34B C35B 1.44(3) .
N8B C40B 1.35(2) .
N8B C36B 1.35(3) .
C36B C37B 1.40(3) .
C37B C38B 1.48(3) .
C38B C39B 1.39(3) .
C38B C68B 1.51(3) .
C39B C40B 1.39(3) .
N9B C45B 1.33(2) .
N9B C41B 1.38(2) .
C41B C42B 1.41(3) .
C42B C43B 1.34(2) .
C43B C44B 1.42(2) .
C43B C69B 1.49(3) .
C44B C45B 1.40(3) .
N10B C50B 1.31(2) .
N10B C46B 1.34(2) .
C46B C47B 1.41(3) .
C47B C48B 1.40(3) .
C48B C49B 1.39(3) .
C48B C70B 1.45(3) .
C49B C50B 1.39(3) .
N11B C51B 1.31(2) .
N11B C55B 1.35(2) .
C51B C52B 1.36(3) .
C52B C53B 1.37(3) .
C53B C54B 1.43(3) .
C53B C71B 1.48(3) .
C54B C55B 1.35(2) .
N12B C60B 1.32(2) .
N12B C56B 1.37(2) .
C56B C57B 1.36(2) .
C57B C58B 1.39(2) .
C58B C59B 1.37(2) .
C58B C72B 1.49(3) .
C59B C60B 1.43(3) .
C61B N63B 1.31(2) .
C61B N61B 1.40(2) .
N61B C62B 1.32(2) .
C62B N62B 1.36(2) .
N62B C63B 1.31(2) .
C63B N63B 1.32(2) .
C64B N64B 1.29(2) .
C64B N66B 1.34(2) .
N64B C65B 1.29(2) .
C65B N65B 1.38(2) .
N65B C66B 1.32(2) .
C66B N66B 1.28(2) .
C67B N69B 1.30(2) .
C67B N67B 1.38(3) .
N67B C68B 1.33(2) .
C68B N68B 1.25(2) .
N68B C69B 1.33(3) .
C69B N69B 1.33(2) .
C70B N70B 1.31(2) .
C70B N72B 1.35(2) .
N70B C71B 1.34(2) .
C71B N71B 1.37(2) .
N71B C72B 1.27(2) .
C72B N72B 1.41(2) .
C1Y N1Y 1.41(3) .
C2Y N1Y 1.47(3) .
C3Y C4Y 1.42(3) .
C3Y N1Y 1.50(3) .
C4Y N2Y 1.50(2) .
C5Y N2Y 1.50(3) .
C6Y N2Y 1.58(2) .
C7Y N3Y 1.53(3) .
C8Y N3Y 1.47(2) .
C9Y C10Y 1.41(3) .
C9Y N3Y 1.53(2) .
C10Y N4Y 1.49(2) .
C11Y N4Y 1.54(2) .
C12Y N4Y 1.45(2) .
C13Y N5Y 1.43(2) .
C14Y N5Y 1.55(3) .
C15Y C16Y 1.43(3) .
C15Y N5Y 1.54(3) .
C16Y N6Y 1.53(3) .
C17Y N6Y 1.53(3) .
C18Y N6Y 1.45(3) .
C19Y N7Y 1.43(3) .
C20Y N7Y 1.50(3) .
C21Y N7Y 1.41(3) .
C21Y C22Y 1.44(3) .
C22Y N8Y 1.50(3) .
C23Y N8Y 1.43(3) .
C24Y N8Y 1.45(3) .
C25Y N9Y 1.50(3) .
C26Y N9Y 1.47(3) .
C27Y C28Y 1.31(4) .
C27Y N9Y 1.45(3) .
C28Y N10Y 1.45(3) .
C29Y N10Y 1.44(3) .
C30Y N10Y 1.47(3) .
C31Y N12Y 1.46(3) .
C32Y N12Y 1.45(3) .
C33Y C34Y 1.42(3) .
C33Y N12Y 1.48(3) .
C34Y N11Y 1.40(3) .
C35Y N11Y 1.46(2) .
C36Y N11Y 1.59(3) .
C10G C11G 1.35(2) .
C11G C15G 1.42(2) .
C11G C12G 1.427(18) .
C11G Mn1G 2.055(17) .
C12G C13G 1.452(19) .
C12G Mn1G 2.061(19) .
C13G C14G 1.444(19) .
C13G Mn1G 2.08(2) .
C14G C15G 1.427(19) .
C14G Mn1G 2.14(2) .
C15G Mn1G 2.096(17) .
Mn1G C16G 1.692(14) .
Mn1G C17G 1.740(14) .
Mn1G C18G 1.746(14) .
C16G O16G 1.213(16) .
C17G O17G 1.183(15) .
C18G O18G 1.169(15) .
C20G C21G 1.32(2) .
C21G C22G 1.428(19) .
C21G C25G 1.44(2) .
C21G Mn2G 2.008(19) .
C22G C23G 1.414(18) .
C22G Mn2G 2.07(2) .
C23G C24G 1.452(19) .
C23G Mn2G 2.102(17) .
C24G C25G 1.442(19) .
C24G Mn2G 2.10(2) .
C25G Mn2G 2.044(18) .
Mn2G C27G 1.69(3) .
Mn2G C26G 1.71(4) .
Mn2G C28G 1.73(3) .
C26G O26G 1.16(3) .
C27G O27G 1.22(3) .
C28G O28G 1.22(3) .
C30G C31G 1.34(2) .
C31G C32G 1.43(2) .
C31G C35G 1.45(2) .
C31G Mn3G 2.01(2) .
C32G C33G 1.47(2) .
C32G Mn3G 2.04(2) .
C33G C34G 1.45(2) .
C33G Mn3G 2.06(2) .
C34G C35G 1.44(2) .
C34G Mn3G 2.11(2) .
C35G Mn3G 2.064(19) .
Mn3G C38G 1.732(16) .
Mn3G C36G 1.740(15) .
Mn3G C37G 1.752(15) .
C36G O36G 1.203(17) .
C37G O37G 1.190(17) .
C38G O38G 1.150(18) .
C40G C41G 1.33(2) .
C41G C42G 1.43(2) .
C41G C45G 1.44(2) .
C41G Mn4G 2.01(2) .
C42G C43G 1.47(2) .
C42G Mn4G 2.04(2) .
C43G C44G 1.45(2) .
C43G Mn4G 2.07(2) .
C44G C45G 1.43(2) .
C44G Mn4G 2.11(2) .
C45G Mn4G 2.058(19) .
Mn4G C47G 1.750(15) .
Mn4G C46G 1.751(15) .
Mn4G C48G 1.752(15) .
C46G O46G 1.195(17) .
C47G O47G 1.191(16) .
C48G O48G 1.169(17) .
C50G C51G 1.34(2) .
C51G C55G 1.43(2) .
C51G C52G 1.43(2) .
C51G Mn5G 2.01(2) .
C52G C53G 1.46(2) .
C52G Mn5G 2.04(2) .
C53G C54G 1.46(2) .
C53G Mn5G 2.06(2) .
C54G C55G 1.43(2) .
C54G Mn5G 2.10(2) .
C55G Mn5G 2.064(19) .
Mn5G C56G 1.7380 .
Mn5G C57G 1.7737 .
Mn5G C58G 1.7947 .
C56G O56G 1.2038 .
C57G O57G 1.1539 .
C58G O58G 1.1407 .
C60G C61G 1.35(2) .
C61G C62G 1.42(2) .
C61G C65G 1.44(2) .
C61G Mn6G 2.01(2) .
C62G C63G 1.46(2) .
C62G Mn6G 2.06(2) .
C63G C64G 1.47(2) .
C63G Mn6G 2.08(2) .
C64G C65G 1.42(2) .
C64G Mn6G 2.09(2) .
C65G Mn6G 2.0523 .
Mn6G C66G 1.7270 .
Mn6G C67G 1.7738 .
Mn6G C68G 1.7931 .
C66G O66G 1.2042 .
C67G O67G 1.1551 .
C68G O68G 1.1401 .
C70G C71G 1.33(2) .
C71G C72G 1.42(2) .
C71G C75G 1.45(2) .
C71G Mn7G 2.02(2) .
C72G C73G 1.47(2) .
C72G Mn7G 2.06(2) .
C73G C74G 1.46(2) .
C73G Mn7G 2.07(2) .
C74G C75G 1.42(2) .
C74G Mn7G 2.12(2) .
C75G Mn7G 2.072(19) .
Mn7G C76G 1.7366 .
Mn7G C77G 1.7743 .
Mn7G C78G 1.7955 .
C76G O76G 1.2033 .
C77G O77G 1.1550 .
C78G O78G 1.1418 .
C70M C71M 1.33(2) .
C71M C72M 1.43(2) .
C71M C75M 1.45(2) .
C71M Mn7M 2.02(2) .
C72M C73M 1.45(2) .
C72M Mn7M 2.06(2) .
C73M C74M 1.46(2) .
C73M Mn7M 2.07(2) .
C74M C75M 1.42(2) .
C74M Mn7M 2.12(2) .
C75M Mn7M 2.07(2) .
Mn7M C76M 1.7380 .
Mn7M C77M 1.7746 .
Mn7M C78M 1.7944 .
C76M O76M 1.2037 .
C77M O77M 1.1551 .
C78M O78M 1.1406 .
C80H C82G 1.34(2) .
C80G C81G 1.34(2) .
C81G C82G 1.43(2) .
C81G C85G 1.44(2) .
C81G Mn8G 2.021(18) .
C82G C83G 1.46(2) .
C82G Mn8G 2.06(2) .
C83G C84G 1.46(2) .
C83G Mn8G 2.06(2) .
C84G C85G 1.44(2) .
C84G Mn8G 2.10(2) .
C85G Mn8G 2.052(19) .
Mn8G C86G 1.735(15) .
Mn8G C87G 1.748(15) .
Mn8G C88G 1.762(15) .
C86G O86G 1.201(16) .
C87G O87G 1.188(16) .
C88G O88G 1.164(16) .
C80M C81M 1.34(2) .
C81M C82M 1.42(2) .
C81M C85M 1.43(2) .
C81M Mn8M 2.026(18) .
C82M C83M 1.45(2) .
C82M Mn8M 2.05(2) .
C83M C84M 1.45(2) .
C83M Mn8M 2.06(2) .
C84M C85M 1.43(2) .
C84M Mn8M 2.11(2) .
C85M Mn8M 2.07(2) .
Mn8M C86M 1.735(15) .
Mn8M C87M 1.738(16) .
Mn8M C88M 1.752(16) .
C86M O86M 1.198(17) .
C87M O87M 1.185(17) .
C88M O88M 1.165(17) .
N9N O93N 1.228(16) .
N9N O92N 1.228(16) .
N9N O91N 1.230(16) .
N9 O93 1.217(18) .
N9 O91 1.232(17) .
N9 O92 1.235(18) .
N1N O12N 1.226(15) .
N1N O13N 1.229(15) .
N1N O11N 1.237(15) .
N2N O23N 1.219(15) .
N2N O22N 1.219(15) .
N2N O21N 1.229(15) .
N3N O32N 1.214(17) .
N3N O33N 1.228(18) .
N3N O31N 1.240(17) .
N3 O33 1.226(17) .
N3 O31 1.231(17) .
N3 O32 1.234(17) .
N4N O43N 1.223(17) .
N4N O41N 1.231(17) .
N4N O42N 1.254(17) .
N5N O53N 1.225(18) .
N5N O52N 1.230(17) .
N5N O51N 1.261(17) .
N6N O63N 1.242(16) .
N6N O61N 1.258(17) .
N6N O62N 1.265(16) .
N7N O71N 1.206(14) .
N7N O73N 1.227(15) .
N7N O72N 1.251(15) .
N8N O81N 1.206(14) .
N8N O83N 1.239(14) .
N8N O82N 1.249(15) .
N1O O12O 1.218(17) .
N1O O11O 1.230(16) .
N1O O13O 1.238(17) .
N1' O13' 1.236(19) .
N1' O12' 1.240(19) .
N1' O11' 1.240(19) .
N2O O22O 1.216(17) .
N2O O23O 1.239(18) .
N2O O21O 1.242(17) .
N5O O52O 1.216(15) .
N5O O53O 1.224(16) .
N5O O51O 1.227(14) .
N6O O63O 1.216(16) .
N6O O62O 1.226(15) .
N6O O61O 1.241(15) .
N7O O71O 1.202(17) .
N7O O72O 1.218(17) .
N7O O73O 1.270(18) .
N7O O60W 1.29(7) 4_575
O71O O60W 1.61(8) 4_575
O72O O60W 1.47(8) 4_575
N8O O82O 1.228(15) .
N8O O83O 1.231(17) .
N8O O81O 1.232(15) .
N9O O91O 1.219(16) .
N9O O93O 1.222(17) .
N9O O92O 1.226(17) .
N9P O92P 1.230(17) .
N9P O93P 1.231(18) .
N9P O91P 1.233(17) .
N1P O13P 1.218(18) .
N1P O11P 1.236(17) .
N1P O12P 1.261(17) .
N2P O21P 1.227(16) .
N2P O23P 1.231(17) .
N2P O22P 1.234(17) .
N20Q O22Q 1.224(17) .
N20Q O21Q 1.230(17) .
N20Q O23Q 1.231(17) .
O2QW O13Z 1.64(5) .
N3P O32P 1.235(18) .
N3P O33P 1.238(19) .
N3P O31P 1.239(18) .
O31P O16Z 1.42(8) .
N3Q O33Q 1.225(19) .
N3Q O32Q 1.234(18) .
N3Q O31Q 1.241(18) .
O32Q O28V 1.43(7) .
N3R O33R 1.232(19) .
N3R O31R 1.232(19) .
N3R O32R 1.237(18) .
O33R O16Z 1.75(8) .
N4P N4P 1.11(5) 3_765
N4P O41P 1.226(17) .
N4P O42P 1.231(17) .
N4P O41P 1.26(3) 3_765
O41P N4P 1.26(3) 3_765
N5P O51P 1.229(18) .
N5P O53P 1.229(18) .
N5P O52P 1.241(18) .
O12X O12Y 1.38(9) .
O13W O13Z 1.22(4) .
O14W O35W 0.84(4) .
O16W O16Z 1.62(6) .
O18W O30W 0.82(8) .
O24W O24Z 1.16(4) .
O33W O33Z 1.58(6) .
O45W O45X 1.52(9) .
O48W O48Z 1.25(6) .
O49W O49X 1.20(7) .
O60W N7O 1.29(7) 4_576
O60W O72O 1.47(8) 4_576
O60W O71O 1.61(8) 4_576
