#------------------------------------------------------------------------------
#$Date: 2019-11-03 13:07:09 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/83/4128363.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_4128363
loop_
_publ_author_name
'Takezawa, Hiroki'
'Kanda, Tomoya'
'Nanjo, Hikaru'
'Fujita, Makoto'
_publ_contact_author             'Makoto Fujita'
_publ_section_title
;
 Site-Selective Functionalization of Linear Diterpenoids through U-Shaped
 Folding in a Confined Artificial Cavity.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5112
_journal_page_last               5115
_journal_paper_doi               10.1021/jacs.9b00131
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C273.27 H366.41 N89.81 O140.75 Pd12'
_chemical_formula_weight         8438.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                101.0890(10)
_cell_angle_beta                 91.7400(10)
_cell_angle_gamma                107.5590(10)
_cell_formula_units_Z            2
_cell_length_a                   27.2333(15)
_cell_length_b                   27.3279(15)
_cell_length_c                   32.2689(18)
_cell_measurement_reflns_used    9271
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      21.75
_cell_measurement_theta_min      2.15
_cell_volume                     22369(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.1194
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            246298
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         0.646
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8625
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5956
_refine_ls_number_reflns         90863
_refine_ls_number_restraints     4171
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1884
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1992P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2613
_refine_ls_wR_factor_ref         0.3328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                43620
_reflns_number_total             90863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b00131_si_003.cif
_cod_data_source_block           ht1305b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4128363
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1X C 0.4945(11) 0.0962(14) 0.2192(11) 0.227(15) Uani 0.735(5) 1 d D U P A 1
H1XA H 0.492407 0.130328 0.219110 0.272 Uiso 0.735(5) 1 calc R U P A 1
H1XB H 0.525981 0.088898 0.214278 0.272 Uiso 0.735(5) 1 calc R U P A 1
C2X C 0.4527(9) 0.0584(11) 0.2262(8) 0.171(9) Uani 0.735(5) 1 d D U P A 1
H2X H 0.456137 0.024773 0.226008 0.205 Uiso 0.735(5) 1 calc R U P A 1
C3X C 0.3996(8) 0.0658(7) 0.2345(6) 0.151(7) Uani 0.735(5) 1 d D U P A 1
C4X C 0.3996(9) 0.0745(10) 0.2824(6) 0.161(7) Uani 0.735(5) 1 d D U P A 1
H4XA H 0.403324 0.042638 0.290676 0.193 Uiso 0.735(5) 1 calc R U P A 1
H4XB H 0.431373 0.103656 0.294575 0.193 Uiso 0.735(5) 1 calc R U P A 1
C5X C 0.3561(9) 0.0863(8) 0.3040(8) 0.152(7) Uani 0.735(5) 1 d D U P A 1
H5XA H 0.357765 0.078714 0.332702 0.182 Uiso 0.735(5) 1 calc R U P A 1
H5XB H 0.323511 0.061661 0.288304 0.182 Uiso 0.735(5) 1 calc R U P A 1
C6X C 0.3531(6) 0.1403(6) 0.3086(6) 0.117(6) Uani 0.735(5) 1 d D U P A 1
H6X H 0.341909 0.146593 0.282538 0.140 Uiso 0.735(5) 1 calc R U P A 1
C7X C 0.3618(6) 0.1818(6) 0.3397(6) 0.105(5) Uani 0.735(5) 1 d D U P A 1
C8X C 0.3509(5) 0.2328(6) 0.3365(6) 0.091(4) Uani 0.735(5) 1 d D U P A 1
H8XA H 0.331979 0.226927 0.308368 0.109 Uiso 0.735(5) 1 calc R U P A 1
H8XB H 0.327022 0.238763 0.358058 0.109 Uiso 0.735(5) 1 calc R U P A 1
C9X C 0.3958(5) 0.2831(6) 0.3419(6) 0.094(5) Uani 0.735(5) 1 d D U P A 1
H9XA H 0.382445 0.311981 0.337988 0.113 Uiso 0.735(5) 1 calc R U P A 1
H9XB H 0.412798 0.292122 0.371107 0.113 Uiso 0.735(5) 1 calc R U P A 1
C10X C 0.4349(5) 0.2788(6) 0.3112(6) 0.105(5) Uani 0.735(5) 1 d D U P A 1
H10X H 0.424660 0.280355 0.283186 0.126 Uiso 0.735(5) 1 calc R U P A 1
C11X C 0.4798(5) 0.2735(5) 0.3156(5) 0.090(4) Uani 0.735(5) 1 d D U P A 1
C12X C 0.5167(8) 0.2711(7) 0.2817(7) 0.146(8) Uani 0.735(5) 1 d D U P A 1
H12A H 0.503643 0.281644 0.256967 0.175 Uiso 0.735(5) 1 calc R U P A 1
H12B H 0.550601 0.297528 0.292808 0.175 Uiso 0.735(5) 1 calc R U P A 1
C13X C 0.5253(8) 0.2189(8) 0.2664(7) 0.160(8) Uani 0.735(5) 1 d D U P A 1
H13A H 0.492051 0.190018 0.261416 0.192 Uiso 0.735(5) 1 calc R U P A 1
H13B H 0.548287 0.212228 0.287586 0.192 Uiso 0.735(5) 1 calc R U P A 1
C14X C 0.5517(7) 0.2230(9) 0.2233(7) 0.165(8) Uani 0.735(5) 1 d D U P A 1
H14X H 0.535734 0.232759 0.201022 0.198 Uiso 0.735(5) 1 calc R U P A 1
C15X C 0.5965(7) 0.2126(8) 0.2187(6) 0.150(8) Uani 0.735(5) 1 d D U P A 1
C16X C 0.6242(8) 0.2155(13) 0.1780(6) 0.203(13) Uani 0.735(5) 1 d D U P A 1
H16A H 0.656124 0.206516 0.181255 0.305 Uiso 0.735(5) 1 calc R U P A 1
H16B H 0.601514 0.190664 0.153943 0.305 Uiso 0.735(5) 1 calc R U P A 1
H16C H 0.632636 0.251189 0.172854 0.305 Uiso 0.735(5) 1 calc R U P A 1
C17X C 0.4062(7) 0.1318(8) 0.1907(6) 0.140(6) Uani 0.735(5) 1 d D U P A 1
C20X C 0.3341(8) 0.1608(14) 0.1772(11) 0.243(16) Uani 0.735(5) 1 d D U P A 1
H20A H 0.317802 0.143425 0.199391 0.364 Uiso 0.735(5) 1 calc R U P A 1
H20B H 0.320103 0.189274 0.174511 0.364 Uiso 0.735(5) 1 calc R U P A 1
H20C H 0.327057 0.135304 0.150140 0.364 Uiso 0.735(5) 1 calc R U P A 1
C18X C 0.3915(7) 0.1831(8) 0.1887(6) 0.115(6) Uani 0.735(5) 1 d D U P A 1
H18X H 0.399356 0.207463 0.217197 0.138 Uiso 0.735(5) 1 calc R U P A 1
C19X C 0.4190(9) 0.2104(10) 0.1559(7) 0.153(9) Uani 0.735(5) 1 d D U P A 1
H19A H 0.394830 0.203342 0.130693 0.230 Uiso 0.735(5) 1 calc R U P A 1
H19B H 0.447991 0.197433 0.148013 0.230 Uiso 0.735(5) 1 calc R U P A 1
H19C H 0.432085 0.248346 0.167439 0.230 Uiso 0.735(5) 1 calc R U P A 1
CX3 C 0.3569(9) 0.0213(9) 0.2057(8) 0.169(9) Uani 0.735(5) 1 d D U P A 1
HX3A H 0.357623 0.026959 0.176556 0.253 Uiso 0.735(5) 1 calc R U P A 1
HX3B H 0.323192 0.020936 0.215705 0.253 Uiso 0.735(5) 1 calc R U P A 1
HX3C H 0.362437 -0.012329 0.206250 0.253 Uiso 0.735(5) 1 calc R U P A 1
CX7 C 0.3799(8) 0.1805(10) 0.3850(6) 0.158(9) Uani 0.735(5) 1 d D U P A 1
HX7A H 0.367769 0.144370 0.389128 0.237 Uiso 0.735(5) 1 calc R U P A 1
HX7B H 0.365752 0.202787 0.405510 0.237 Uiso 0.735(5) 1 calc R U P A 1
HX7C H 0.417802 0.193607 0.389117 0.237 Uiso 0.735(5) 1 calc R U P A 1
CX11 C 0.5045(7) 0.2706(7) 0.3579(6) 0.110(6) Uani 0.735(5) 1 d D U P A 1
HX1A H 0.507192 0.235370 0.356242 0.165 Uiso 0.735(5) 1 calc R U P A 1
HX1B H 0.482916 0.278098 0.380559 0.165 Uiso 0.735(5) 1 calc R U P A 1
HX1C H 0.539035 0.296557 0.364064 0.165 Uiso 0.735(5) 1 calc R U P A 1
CX15 C 0.6285(9) 0.1979(11) 0.2508(9) 0.176(11) Uani 0.735(5) 1 d D U P A 1
HX1D H 0.659422 0.192640 0.238370 0.265 Uiso 0.735(5) 1 calc R U P A 1
HX1E H 0.638928 0.226132 0.276227 0.265 Uiso 0.735(5) 1 calc R U P A 1
HX1F H 0.607818 0.165342 0.258469 0.265 Uiso 0.735(5) 1 calc R U P A 1
O3X O 0.3995(6) 0.1202(5) 0.2280(4) 0.128(5) Uani 0.735(5) 1 d D U P A 1
O17X O 0.4205(11) 0.1108(10) 0.1597(5) 0.249(12) Uani 0.735(5) 1 d D U P A 1
O1YW O 0.671(2) 0.2062(18) 0.2908(14) 0.146(17) Uani 0.265(5) 1 d . . P A 2
C1P C 0.8975(13) 0.6610(16) 0.1583(12) 0.174(18) Uani 0.427(8) 1 d D U P B 1
H1PA H 0.882728 0.644125 0.180093 0.208 Uiso 0.427(8) 1 calc R U P B 1
H1PB H 0.879445 0.651598 0.130797 0.208 Uiso 0.427(8) 1 calc R U P B 1
C2P C 0.9435(13) 0.6979(14) 0.1661(8) 0.152(13) Uani 0.427(8) 1 d D U P B 1
H2P H 0.955284 0.712664 0.142461 0.183 Uiso 0.427(8) 1 calc R U P B 1
C3P C 0.9806(10) 0.7207(9) 0.2061(7) 0.120(8) Uani 0.427(8) 1 d D U P B 1
C4P C 0.9659(11) 0.7647(10) 0.2352(7) 0.100(8) Uani 0.427(8) 1 d D U P B 1
H4PA H 0.962703 0.790220 0.218201 0.120 Uiso 0.427(8) 1 calc R U P B 1
H4PB H 0.931334 0.749019 0.244391 0.120 Uiso 0.427(8) 1 calc R U P B 1
C5P C 1.0025(13) 0.7948(10) 0.2748(6) 0.099(9) Uani 0.427(8) 1 d D U P B 1
H5PA H 1.038577 0.802019 0.267152 0.118 Uiso 0.427(8) 1 calc R U P B 1
H5PB H 0.996550 0.828985 0.284464 0.118 Uiso 0.427(8) 1 calc R U P B 1
C6P C 0.9964(10) 0.7663(9) 0.3110(6) 0.091(7) Uani 0.427(8) 1 d D U P B 1
H6P H 1.015677 0.742319 0.308320 0.109 Uiso 0.427(8) 1 calc R U P B 1
C7P C 0.9714(9) 0.7661(8) 0.3452(6) 0.082(6) Uani 0.427(8) 1 d D U P B 1
C8P C 0.9693(10) 0.7320(10) 0.3778(8) 0.090(8) Uani 0.427(8) 1 d D U P B 1
H8PA H 0.996919 0.715516 0.372820 0.108 Uiso 0.427(8) 1 calc R U P B 1
H8PB H 0.978352 0.755712 0.406125 0.108 Uiso 0.427(8) 1 calc R U P B 1
C9P C 0.9200(10) 0.6890(10) 0.3799(7) 0.075(7) Uani 0.427(8) 1 d D U P B 1
H9PA H 0.894660 0.705603 0.392438 0.091 Uiso 0.427(8) 1 calc R U P B 1
H9PB H 0.927411 0.667875 0.399487 0.091 Uiso 0.427(8) 1 calc R U P B 1
C10P C 0.8943(11) 0.6516(12) 0.3380(7) 0.143(12) Uani 0.427(8) 1 d D U P B 1
H10P H 0.912946 0.628758 0.326175 0.172 Uiso 0.427(8) 1 calc R U P B 1
C11P C 0.8506(12) 0.6455(13) 0.3151(8) 0.167(13) Uani 0.427(8) 1 d D U P B 1
C12P C 0.8252(18) 0.6067(14) 0.2737(8) 0.178(15) Uani 0.427(8) 1 d D U P B 1
H12C H 0.787374 0.594730 0.275629 0.214 Uiso 0.427(8) 1 calc R U P B 1
H12D H 0.837199 0.575631 0.271687 0.214 Uiso 0.427(8) 1 calc R U P B 1
C13P C 0.835(2) 0.6268(15) 0.2323(9) 0.192(16) Uani 0.427(8) 1 d D U P B 1
H13C H 0.872037 0.634184 0.227466 0.230 Uiso 0.427(8) 1 calc R U P B 1
H13D H 0.826275 0.659758 0.234486 0.230 Uiso 0.427(8) 1 calc R U P B 1
C14P C 0.8007(17) 0.5839(17) 0.1943(10) 0.265(19) Uani 0.427(8) 1 d D U P B 1
H14P H 0.772880 0.591466 0.181317 0.318 Uiso 0.427(8) 1 calc R U P B 1
C15P C 0.8076(17) 0.5378(15) 0.1789(11) 0.28(2) Uani 0.427(8) 1 d D U P B 1
C16P C 0.780(2) 0.493(2) 0.1401(15) 0.32(3) Uani 0.427(8) 1 d D U P B 1
H16D H 0.794799 0.464165 0.138066 0.474 Uiso 0.427(8) 1 calc R U P B 1
H16E H 0.742653 0.479217 0.143983 0.474 Uiso 0.427(8) 1 calc R U P B 1
H16F H 0.783479 0.506221 0.114008 0.474 Uiso 0.427(8) 1 calc R U P B 1
C17P C 0.9879(9) 0.6413(11) 0.2162(8) 0.108(8) Uani 0.427(8) 1 d D U P B 1
C18P C 0.9939(11) 0.6073(9) 0.2553(8) 0.090(7) Uani 0.427(8) 1 d D U P B 1
H18P H 0.973460 0.617358 0.278845 0.108 Uiso 0.427(8) 1 calc R U P B 1
C19P C 0.9707(13) 0.5465(9) 0.2381(13) 0.118(11) Uani 0.427(8) 1 d D U P B 1
H19D H 0.935338 0.538137 0.225087 0.177 Uiso 0.427(8) 1 calc R U P B 1
H19E H 0.992039 0.534888 0.216872 0.177 Uiso 0.427(8) 1 calc R U P B 1
H19F H 0.970060 0.528334 0.261603 0.177 Uiso 0.427(8) 1 calc R U P B 1
C20P C 1.0497(13) 0.6161(16) 0.2752(17) 0.164(17) Uani 0.427(8) 1 d D U P B 1
H20D H 1.066588 0.653656 0.286706 0.246 Uiso 0.427(8) 1 calc R U P B 1
H20E H 1.047774 0.596822 0.298102 0.246 Uiso 0.427(8) 1 calc R U P B 1
H20F H 1.069752 0.603376 0.253371 0.246 Uiso 0.427(8) 1 calc R U P B 1
CP3 C 1.0388(11) 0.7407(16) 0.1980(12) 0.149(13) Uani 0.427(8) 1 d D U P B 1
HP3A H 1.060090 0.754720 0.225232 0.224 Uiso 0.427(8) 1 calc R U P B 1
HP3B H 1.048824 0.711548 0.181915 0.224 Uiso 0.427(8) 1 calc R U P B 1
HP3C H 1.043992 0.768451 0.181804 0.224 Uiso 0.427(8) 1 calc R U P B 1
CP7 C 0.9393(13) 0.8041(12) 0.3556(10) 0.114(10) Uani 0.427(8) 1 d D U P B 1
HP7A H 0.945392 0.827968 0.335876 0.171 Uiso 0.427(8) 1 calc R U P B 1
HP7B H 0.949555 0.824439 0.384725 0.171 Uiso 0.427(8) 1 calc R U P B 1
HP7C H 0.902414 0.783861 0.352786 0.171 Uiso 0.427(8) 1 calc R U P B 1
CP11 C 0.8157(17) 0.6793(16) 0.3308(13) 0.179(15) Uani 0.427(8) 1 d D U P B 1
HP1A H 0.785338 0.669722 0.310307 0.269 Uiso 0.427(8) 1 calc R U P B 1
HP1B H 0.804597 0.673013 0.358411 0.269 Uiso 0.427(8) 1 calc R U P B 1
HP1C H 0.835204 0.716479 0.333520 0.269 Uiso 0.427(8) 1 calc R U P B 1
CP15 C 0.851(2) 0.5193(19) 0.1967(13) 0.23(2) Uani 0.427(8) 1 d D U P B 1
HP1D H 0.848274 0.484370 0.180424 0.344 Uiso 0.427(8) 1 calc R U P B 1
HP1E H 0.884590 0.544089 0.194427 0.344 Uiso 0.427(8) 1 calc R U P B 1
HP1F H 0.846598 0.517886 0.226546 0.344 Uiso 0.427(8) 1 calc R U P B 1
O3P O 0.9791(8) 0.6802(7) 0.2334(6) 0.112(6) Uani 0.427(8) 1 d D U P B 1
O17P O 0.9904(15) 0.6197(10) 0.1815(7) 0.143(12) Uani 0.427(8) 1 d D U P B 1
O1PW O 0.9761(7) 0.7913(9) 0.0945(8) 0.111(8) Uani 0.427(8) 1 d . . P B 1
O4PW O 0.9792(7) 0.8589(9) 0.1675(6) 0.095(7) Uani 0.427(8) 1 d . . P B 1
C1Q C 0.836(3) 0.606(3) 0.1560(17) 0.42(3) Uani 0.573(8) 1 d D U P B 2
H1QA H 0.840861 0.639360 0.174498 0.499 Uiso 0.573(8) 1 calc R U P B 2
H1QB H 0.829188 0.602457 0.126331 0.499 Uiso 0.573(8) 1 calc R U P B 2
C2Q C 0.840(2) 0.565(2) 0.1718(12) 0.39(2) Uani 0.573(8) 1 d D U P B 2
H2Q H 0.835579 0.532933 0.152792 0.463 Uiso 0.573(8) 1 calc R U P B 2
C3Q C 0.8518(14) 0.5692(14) 0.2198(12) 0.351(18) Uani 0.573(8) 1 d D U P B 2
C4Q C 0.8073(13) 0.5809(18) 0.2443(16) 0.353(19) Uani 0.573(8) 1 d D U P B 2
H4QA H 0.776875 0.574969 0.224198 0.423 Uiso 0.573(8) 1 calc R U P B 2
H4QB H 0.796994 0.557043 0.264257 0.423 Uiso 0.573(8) 1 calc R U P B 2
C5Q C 0.8254(17) 0.6382(18) 0.2690(14) 0.306(17) Uani 0.573(8) 1 d D U P B 2
H5QA H 0.841565 0.661379 0.249777 0.368 Uiso 0.573(8) 1 calc R U P B 2
H5QB H 0.794957 0.648077 0.279044 0.368 Uiso 0.573(8) 1 calc R U P B 2
C6Q C 0.8638(15) 0.6470(17) 0.3068(12) 0.331(19) Uani 0.573(8) 1 d D U P B 2
H6Q H 0.882637 0.622567 0.304120 0.397 Uiso 0.573(8) 1 calc R U P B 2
C7Q C 0.8759(13) 0.6827(16) 0.3429(12) 0.313(18) Uani 0.573(8) 1 d D U P B 2
C8Q C 0.9221(16) 0.687(2) 0.3747(15) 0.307(18) Uani 0.573(8) 1 d D U P B 2
H8QA H 0.911130 0.690461 0.403774 0.368 Uiso 0.573(8) 1 calc R U P B 2
H8QB H 0.931987 0.654766 0.367763 0.368 Uiso 0.573(8) 1 calc R U P B 2
C9Q C 0.9691(19) 0.735(2) 0.3732(15) 0.35(2) Uani 0.573(8) 1 d D U P B 2
H9QA H 0.995826 0.735931 0.395314 0.423 Uiso 0.573(8) 1 calc R U P B 2
H9QB H 0.958528 0.766375 0.382136 0.423 Uiso 0.573(8) 1 calc R U P B 2
C10Q C 0.9959(17) 0.7401(17) 0.3323(16) 0.37(2) Uani 0.573(8) 1 d D U P B 2
H10Q H 1.014931 0.716619 0.323227 0.446 Uiso 0.573(8) 1 calc R U P B 2
C11Q C 0.9949(16) 0.7752(17) 0.3079(13) 0.40(2) Uani 0.573(8) 1 d D U P B 2
C12Q C 1.023(2) 0.782(2) 0.2675(15) 0.42(2) Uani 0.573(8) 1 d D U P B 2
H12E H 1.028583 0.818319 0.264353 0.503 Uiso 0.573(8) 1 calc R U P B 2
H12F H 1.057087 0.777501 0.272320 0.503 Uiso 0.573(8) 1 calc R U P B 2
C13Q C 0.997(2) 0.746(3) 0.2255(14) 0.41(2) Uani 0.573(8) 1 d D U P B 2
H13E H 0.966016 0.755244 0.218725 0.494 Uiso 0.573(8) 1 calc R U P B 2
H13F H 0.984850 0.709886 0.230930 0.494 Uiso 0.573(8) 1 calc R U P B 2
C14Q C 1.0243(19) 0.7417(19) 0.1848(13) 0.40(2) Uani 0.573(8) 1 d D U P B 2
H14Q H 1.046014 0.720034 0.182394 0.485 Uiso 0.573(8) 1 calc R U P B 2
C15Q C 1.0215(16) 0.7647(16) 0.1517(13) 0.39(2) Uani 0.573(8) 1 d D U P B 2
C16Q C 0.989(2) 0.803(2) 0.152(2) 0.38(3) Uani 0.573(8) 1 d D U P B 2
H16G H 0.991468 0.815398 0.125600 0.576 Uiso 0.573(8) 1 calc R U P B 2
H16H H 0.952605 0.783913 0.154662 0.576 Uiso 0.573(8) 1 calc R U P B 2
H16I H 1.001954 0.832451 0.176176 0.576 Uiso 0.573(8) 1 calc R U P B 2
C17Q C 0.9419(18) 0.6038(12) 0.2175(12) 0.260(14) Uani 0.573(8) 1 d D U P B 2
C18Q C 0.9914(15) 0.608(2) 0.2504(14) 0.253(15) Uani 0.573(8) 1 d D U P B 2
H18Q H 1.000979 0.645274 0.266219 0.303 Uiso 0.573(8) 1 calc R U P B 2
C19Q C 1.044(2) 0.606(3) 0.2322(17) 0.31(2) Uani 0.573(8) 1 d D U P B 2
H19G H 1.049589 0.625006 0.209033 0.460 Uiso 0.573(8) 1 calc R U P B 2
H19H H 1.072040 0.622333 0.254665 0.460 Uiso 0.573(8) 1 calc R U P B 2
H19I H 1.041665 0.569323 0.221378 0.460 Uiso 0.573(8) 1 calc R U P B 2
C20Q C 0.9816(19) 0.579(2) 0.2864(17) 0.28(2) Uani 0.573(8) 1 d D U P B 2
H20G H 0.948886 0.579973 0.297610 0.417 Uiso 0.573(8) 1 calc R U P B 2
H20H H 0.979546 0.541824 0.275713 0.417 Uiso 0.573(8) 1 calc R U P B 2
H20I H 1.009921 0.594834 0.309000 0.417 Uiso 0.573(8) 1 calc R U P B 2
CQ3 C 0.860(3) 0.5166(16) 0.226(2) 0.39(3) Uani 0.573(8) 1 d D U P B 2
HQ3A H 0.867435 0.518399 0.256237 0.590 Uiso 0.573(8) 1 calc R U P B 2
HQ3B H 0.828638 0.487212 0.214827 0.590 Uiso 0.573(8) 1 calc R U P B 2
HQ3C H 0.889184 0.511202 0.210696 0.590 Uiso 0.573(8) 1 calc R U P B 2
CQ7 C 0.8509(17) 0.726(2) 0.3560(15) 0.27(2) Uani 0.573(8) 1 d D U P B 2
HQ7A H 0.866565 0.747148 0.384030 0.405 Uiso 0.573(8) 1 calc R U P B 2
HQ7B H 0.856502 0.748546 0.335215 0.405 Uiso 0.573(8) 1 calc R U P B 2
HQ7C H 0.813677 0.710059 0.357106 0.405 Uiso 0.573(8) 1 calc R U P B 2
CQ11 C 0.9647(19) 0.815(2) 0.3193(17) 0.32(2) Uani 0.573(8) 1 d D U P B 2
HQ1A H 0.968652 0.836753 0.298078 0.476 Uiso 0.573(8) 1 calc R U P B 2
HQ1B H 0.928024 0.795872 0.319717 0.476 Uiso 0.573(8) 1 calc R U P B 2
HQ1C H 0.978445 0.837293 0.347340 0.476 Uiso 0.573(8) 1 calc R U P B 2
CQ15 C 1.0484(16) 0.7581(14) 0.1101(13) 0.265(18) Uani 0.573(8) 1 d D U P B 2
HQ1D H 1.039483 0.779508 0.091682 0.398 Uiso 0.573(8) 1 calc R U P B 2
HQ1E H 1.085950 0.769649 0.116850 0.398 Uiso 0.573(8) 1 calc R U P B 2
HQ1F H 1.036556 0.721146 0.095365 0.398 Uiso 0.573(8) 1 calc R U P B 2
O3Q O 0.9048(11) 0.6135(13) 0.2351(10) 0.289(14) Uani 0.573(8) 1 d D U P B 2
O17Q O 0.9521(15) 0.592(2) 0.1812(11) 0.33(2) Uani 0.573(8) 1 d D U P B 2
O274 O 0.7506(14) 0.5624(10) 0.1016(13) 0.29(2) Uani 0.573(8) 1 d . . P B 2
Pd01 Pd 0.85299(2) 0.31600(2) 0.18333(2) 0.04110(17) Uani 1 1 d . . . . .
Pd0A Pd 0.17019(3) -0.05002(3) 0.05922(2) 0.0603(2) Uani 1 1 d . . . . .
Pd1B Pd 0.27557(19) 0.0051(2) 0.46594(18) 0.0699(12) Uani 0.804(16) 1 d D . P C
1
N051 N 0.2986(5) -0.0235(5) 0.5148(4) 0.084(4) Uani 0.804(16) 1 d D U P C 1
N052 N 0.2055(4) -0.0100(5) 0.4916(4) 0.082(4) Uani 0.804(16) 1 d D U P C 1
CA51 C 0.3338(7) 0.0195(7) 0.5469(5) 0.124(7) Uani 0.804(16) 1 d D U P C 1
HA5A H 0.316460 0.045466 0.557290 0.187 Uiso 0.804(16) 1 calc R U P C 1
HA5B H 0.343273 0.005370 0.570549 0.187 Uiso 0.804(16) 1 calc R U P C 1
HA5C H 0.365055 0.036210 0.534175 0.187 Uiso 0.804(16) 1 calc R U P C 1
CA52 C 0.3236(6) -0.0640(7) 0.4980(7) 0.108(5) Uani 0.804(16) 1 d D U P C 1
HA5D H 0.299342 -0.092084 0.476751 0.162 Uiso 0.804(16) 1 calc R U P C 1
HA5E H 0.354753 -0.047834 0.485002 0.162 Uiso 0.804(16) 1 calc R U P C 1
HA5F H 0.332971 -0.078674 0.521377 0.162 Uiso 0.804(16) 1 calc R U P C 1
CA53 C 0.2502(5) -0.0510(6) 0.5320(5) 0.093(5) Uani 0.804(16) 1 d D U P C 1
HA5G H 0.258697 -0.056158 0.560605 0.111 Uiso 0.804(16) 1 calc R U P C 1
HA5H H 0.233708 -0.085964 0.513439 0.111 Uiso 0.804(16) 1 calc R U P C 1
CA54 C 0.2132(6) -0.0195(6) 0.5348(4) 0.088(4) Uani 0.804(16) 1 d D U P C 1
HA5I H 0.179839 -0.039261 0.543814 0.106 Uiso 0.804(16) 1 calc R U P C 1
HA5J H 0.227749 0.014198 0.555546 0.106 Uiso 0.804(16) 1 calc R U P C 1
CA55 C 0.1673(7) -0.0575(7) 0.4638(6) 0.122(8) Uani 0.804(16) 1 d D U P C 1
HA5K H 0.156651 -0.048199 0.437893 0.183 Uiso 0.804(16) 1 calc R U P C 1
HA5L H 0.136923 -0.070026 0.479030 0.183 Uiso 0.804(16) 1 calc R U P C 1
HA5M H 0.183397 -0.085188 0.456442 0.183 Uiso 0.804(16) 1 calc R U P C 1
CA56 C 0.1798(7) 0.0319(7) 0.4961(6) 0.117(6) Uani 0.804(16) 1 d D U P C 1
HA5N H 0.168406 0.035040 0.467930 0.175 Uiso 0.804(16) 1 calc R U P C 1
HA5O H 0.204392 0.065459 0.510957 0.175 Uiso 0.804(16) 1 calc R U P C 1
HA5P H 0.149803 0.022542 0.512403 0.175 Uiso 0.804(16) 1 calc R U P C 1
Pd0B Pd 0.2705(6) 0.0157(8) 0.4734(6) 0.054(3) Uani 0.196(16) 1 d D . P C 2
N51 N 0.2946(17) -0.0006(18) 0.5278(12) 0.084(4) Uani 0.196(16) 1 d D U P C 2
N52 N 0.1996(11) -0.018(2) 0.4905(15) 0.115(19) Uani 0.196(16) 1 d D U P C 2
C151 C 0.326(3) 0.049(2) 0.557(2) 0.124(7) Uani 0.196(16) 1 d D U P C 2
H15A H 0.305545 0.072513 0.563411 0.187 Uiso 0.196(16) 1 calc R U P C 2
H15B H 0.337247 0.040525 0.583342 0.187 Uiso 0.196(16) 1 calc R U P C 2
H15C H 0.356744 0.065519 0.543508 0.187 Uiso 0.196(16) 1 calc R U P C 2
C152 C 0.325(3) -0.038(3) 0.517(3) 0.108(5) Uani 0.196(16) 1 d D U P C 2
H15D H 0.302824 -0.069877 0.498020 0.162 Uiso 0.196(16) 1 calc R U P C 2
H15E H 0.355060 -0.021532 0.503526 0.162 Uiso 0.196(16) 1 calc R U P C 2
H15F H 0.335563 -0.046527 0.543360 0.162 Uiso 0.196(16) 1 calc R U P C 2
C153 C 0.2496(19) -0.026(2) 0.5502(14) 0.099(12) Uani 0.196(16) 1 d D U P C 2
H15G H 0.258190 -0.051558 0.564606 0.119 Uiso 0.196(16) 1 calc R U P C 2
H15H H 0.242402 0.001208 0.572145 0.119 Uiso 0.196(16) 1 calc R U P C 2
C154 C 0.2026(19) -0.053(2) 0.5196(19) 0.106(16) Uani 0.196(16) 1 d D U P C 2
H15I H 0.205178 -0.086742 0.503257 0.127 Uiso 0.196(16) 1 calc R U P C 2
H15J H 0.171235 -0.060785 0.535004 0.127 Uiso 0.196(16) 1 calc R U P C 2
C155 C 0.149(3) -0.031(3) 0.467(3) 0.14(3) Uani 0.196(16) 1 d D U P C 2
H15K H 0.136721 -0.068157 0.453530 0.214 Uiso 0.196(16) 1 calc R U P C 2
H15L H 0.124304 -0.022180 0.485975 0.214 Uiso 0.196(16) 1 calc R U P C 2
H15M H 0.152403 -0.010075 0.444554 0.214 Uiso 0.196(16) 1 calc R U P C 2
C156 C 0.223(3) 0.038(2) 0.512(2) 0.13(2) Uani 0.196(16) 1 d D U P C 2
H15N H 0.256735 0.042156 0.527197 0.192 Uiso 0.196(16) 1 calc R U P C 2
H15O H 0.228491 0.059980 0.491282 0.192 Uiso 0.196(16) 1 calc R U P C 2
H15P H 0.200391 0.047876 0.532704 0.192 Uiso 0.196(16) 1 calc R U P C 2
Pd0C Pd 0.62596(18) -0.04247(18) 0.19429(14) 0.0777(17) Uani 0.608(3) 1 d D . P
D 1
N57 N 0.6647(11) -0.0654(11) 0.2395(7) 0.140(5) Uani 0.608(3) 1 d D U P D 1
N58 N 0.6588(7) -0.0814(7) 0.1503(6) 0.122(7) Uani 0.608(3) 1 d D U P D 1
C169 C 0.6339(16) -0.0894(12) 0.2729(13) 0.162(10) Uani 0.608(3) 1 d D U P D 1
H16J H 0.604282 -0.119396 0.258997 0.243 Uiso 0.608(3) 1 calc R U P D 1
H16K H 0.655908 -0.101166 0.290622 0.243 Uiso 0.608(3) 1 calc R U P D 1
H16L H 0.621381 -0.063046 0.290566 0.243 Uiso 0.608(3) 1 calc R U P D 1
C170 C 0.7096(16) -0.0200(12) 0.2598(11) 0.153(11) Uani 0.608(3) 1 d D U P D 1
H17A H 0.729228 -0.004843 0.237854 0.230 Uiso 0.608(3) 1 calc R U P D 1
H17B H 0.697364 0.006578 0.277459 0.230 Uiso 0.608(3) 1 calc R U P D 1
H17C H 0.731891 -0.031542 0.277515 0.230 Uiso 0.608(3) 1 calc R U P D 1
C171 C 0.6836(12) -0.1077(11) 0.2141(8) 0.177(9) Uani 0.608(3) 1 d D U P D 1
H17D H 0.655103 -0.141442 0.207122 0.213 Uiso 0.608(3) 1 calc R U P D 1
H17E H 0.712098 -0.112656 0.230961 0.213 Uiso 0.608(3) 1 calc R U P D 1
C172 C 0.7026(9) -0.0910(11) 0.1736(8) 0.169(8) Uani 0.608(3) 1 d D U P D 1
H17F H 0.732637 -0.058559 0.180545 0.202 Uiso 0.608(3) 1 calc R U P D 1
H17G H 0.713507 -0.118903 0.155738 0.202 Uiso 0.608(3) 1 calc R U P D 1
C173 C 0.6179(8) -0.1303(8) 0.1297(10) 0.117(7) Uani 0.608(3) 1 d D U P D 1
H17H H 0.596878 -0.122922 0.107951 0.176 Uiso 0.608(3) 1 calc R U P D 1
H17I H 0.595854 -0.143930 0.151016 0.176 Uiso 0.608(3) 1 calc R U P D 1
H17J H 0.633806 -0.156414 0.116508 0.176 Uiso 0.608(3) 1 calc R U P D 1
C174 C 0.6765(10) -0.0495(10) 0.1181(9) 0.122(7) Uani 0.608(3) 1 d D U P D 1
H17K H 0.703710 -0.016906 0.131491 0.182 Uiso 0.608(3) 1 calc R U P D 1
H17L H 0.690298 -0.069378 0.095412 0.182 Uiso 0.608(3) 1 calc R U P D 1
H17M H 0.647360 -0.040953 0.106223 0.182 Uiso 0.608(3) 1 calc R U P D 1
Pd1C Pd 0.6266(12) -0.0411(12) 0.1750(8) 0.0777(17) Uani 0.061(3) 1 d . . P D 2
Pd2C Pd 0.6244(3) -0.0408(3) 0.2083(2) 0.0484(12) Uani 0.330(3) 1 d D . P D 3
NB57 N 0.671(2) -0.067(2) 0.2434(13) 0.140(5) Uani 0.330(3) 1 d D U P D 3
NB58 N 0.6385(14) -0.0916(14) 0.1578(9) 0.121(9) Uani 0.330(3) 1 d D U P D 3
CB69 C 0.633(3) -0.109(2) 0.261(3) 0.162(10) Uani 0.330(3) 1 d D U P D 3
HB6A H 0.611598 -0.135801 0.237510 0.243 Uiso 0.330(3) 1 calc R U P D 3
HB6B H 0.652384 -0.124762 0.277630 0.243 Uiso 0.330(3) 1 calc R U P D 3
HB6C H 0.611379 -0.093210 0.279119 0.243 Uiso 0.330(3) 1 calc R U P D 3
CB70 C 0.705(3) -0.025(2) 0.2772(19) 0.153(11) Uani 0.330(3) 1 d D U P D 3
HB7A H 0.683302 -0.009712 0.296215 0.230 Uiso 0.330(3) 1 calc R U P D 3
HB7B H 0.725417 -0.040036 0.293318 0.230 Uiso 0.330(3) 1 calc R U P D 3
HB7C H 0.727469 0.002035 0.264559 0.230 Uiso 0.330(3) 1 calc R U P D 3
CB71 C 0.7007(17) -0.092(2) 0.2130(14) 0.171(11) Uani 0.330(3) 1 d D U P D 3
HB7D H 0.717021 -0.113869 0.226763 0.205 Uiso 0.330(3) 1 calc R U P D 3
HB7E H 0.728180 -0.065676 0.202800 0.205 Uiso 0.330(3) 1 calc R U P D 3
CB72 C 0.6616(18) -0.1271(15) 0.1764(13) 0.153(9) Uani 0.330(3) 1 d D U P D 3
HB7F H 0.678772 -0.145184 0.154678 0.183 Uiso 0.330(3) 1 calc R U P D 3
HB7G H 0.634276 -0.153909 0.186634 0.183 Uiso 0.330(3) 1 calc R U P D 3
CB73 C 0.5975(14) -0.1237(17) 0.1221(15) 0.117(7) Uani 0.330(3) 1 d D U P D 3
HB7H H 0.582611 -0.100372 0.110184 0.176 Uiso 0.330(3) 1 calc R U P D 3
HB7I H 0.613050 -0.142410 0.099972 0.176 Uiso 0.330(3) 1 calc R U P D 3
HB7J H 0.570172 -0.149170 0.133087 0.176 Uiso 0.330(3) 1 calc R U P D 3
CB74 C 0.6854(17) -0.0654(18) 0.131(2) 0.122(7) Uani 0.330(3) 1 d D U P D 3
HB7K H 0.675721 -0.040580 0.116787 0.182 Uiso 0.330(3) 1 calc R U P D 3
HB7L H 0.716711 -0.046711 0.150417 0.182 Uiso 0.330(3) 1 calc R U P D 3
HB7M H 0.691990 -0.092963 0.109849 0.182 Uiso 0.330(3) 1 calc R U P D 3
Pd02 Pd 1.01258(2) 1.02953(2) 0.35918(2) 0.04092(17) Uani 1 1 d . . . . .
Pd03 Pd 1.25752(2) 0.71680(2) 0.18038(2) 0.04008(16) Uani 1 1 d . . . . .
Pd04 Pd 1.05477(2) 0.65380(2) 0.54002(2) 0.03946(16) Uani 1 1 d . . . . .
Pd05 Pd 0.81301(3) 0.68750(3) 0.00317(2) 0.04309(17) Uani 1 1 d . . . . .
Pd06 Pd 0.67172(2) 0.40184(3) 0.46413(2) 0.04551(18) Uani 1 1 d . . . . .
Pd07 Pd 0.21160(3) 0.39775(3) 0.30966(2) 0.04553(18) Uani 1 1 d . . . . .
Pd08 Pd 0.57035(3) 0.35791(3) 0.06278(2) 0.0555(2) Uani 1 1 d . . . . .
Pd09 Pd 0.60696(3) 0.63172(3) 0.36260(3) 0.0548(2) Uani 1 1 d . . . . .
N55 N 0.1552(4) -0.0942(5) 0.0004(3) 0.118(4) Uani 1 1 d D U . . .
N56 N 0.0915(4) -0.0774(4) 0.0620(3) 0.097(3) Uani 1 1 d D U . . .
C163 C 0.1954(11) -0.1218(12) -0.0097(10) 0.146(7) Uani 0.62(2) 1 d D U P E 1
H16M H 0.190409 -0.149933 0.006083 0.219 Uiso 0.62(2) 1 calc R U P E 1
H16N H 0.230096 -0.096459 -0.001416 0.219 Uiso 0.62(2) 1 calc R U P E 1
H16O H 0.191800 -0.136727 -0.040164 0.219 Uiso 0.62(2) 1 calc R U P E 1
C164 C 0.1611(12) -0.0603(14) -0.0323(10) 0.127(8) Uani 0.62(2) 1 d D U P E 1
H16P H 0.196447 -0.035919 -0.028786 0.190 Uiso 0.62(2) 1 calc R U P E 1
H16Q H 0.154198 -0.082706 -0.060865 0.190 Uiso 0.62(2) 1 calc R U P E 1
H16R H 0.136508 -0.040347 -0.028569 0.190 Uiso 0.62(2) 1 calc R U P E 1
C165 C 0.1025(6) -0.1316(8) -0.0036(8) 0.125(8) Uani 0.62(2) 1 d D U P E 1
H16S H 0.102127 -0.160151 0.011344 0.150 Uiso 0.62(2) 1 calc R U P E 1
H16T H 0.090367 -0.147397 -0.033846 0.150 Uiso 0.62(2) 1 calc R U P E 1
C166 C 0.0688(8) -0.1015(9) 0.0158(6) 0.115(7) Uani 0.62(2) 1 d D U P E 1
H16U H 0.032920 -0.125035 0.014692 0.138 Uiso 0.62(2) 1 calc R U P E 1
H16V H 0.068499 -0.073575 0.000353 0.138 Uiso 0.62(2) 1 calc R U P E 1
C167 C 0.0792(12) -0.1191(10) 0.0871(9) 0.129(10) Uani 0.62(2) 1 d D U P E 1
H16W H 0.041714 -0.132481 0.088124 0.193 Uiso 0.62(2) 1 calc R U P E 1
H16X H 0.096087 -0.104421 0.116056 0.193 Uiso 0.62(2) 1 calc R U P E 1
H16Y H 0.091860 -0.147775 0.073826 0.193 Uiso 0.62(2) 1 calc R U P E 1
C168 C 0.0677(11) -0.0356(10) 0.0768(9) 0.098(7) Uani 0.62(2) 1 d D U P E 1
H16Z H 0.076786 -0.009394 0.059090 0.147 Uiso 0.62(2) 1 calc R U P E 1
H110 H 0.080512 -0.018773 0.106376 0.147 Uiso 0.62(2) 1 calc R U P E 1
H111 H 0.029967 -0.051209 0.074587 0.147 Uiso 0.62(2) 1 calc R U P E 1
CA63 C 0.1678(19) -0.1429(17) 0.0049(16) 0.146(7) Uani 0.38(2) 1 d D U P E 2
HA6A H 0.148471 -0.157948 0.027016 0.219 Uiso 0.38(2) 1 calc R U P E 2
HA6B H 0.158167 -0.168550 -0.022105 0.219 Uiso 0.38(2) 1 calc R U P E 2
HA6C H 0.204977 -0.133914 0.012745 0.219 Uiso 0.38(2) 1 calc R U P E 2
CA64 C 0.1826(17) -0.069(3) -0.0322(17) 0.127(8) Uani 0.38(2) 1 d D U P E 2
HA6D H 0.171312 -0.092923 -0.059985 0.190 Uiso 0.38(2) 1 calc R U P E 2
HA6E H 0.219912 -0.061499 -0.025907 0.190 Uiso 0.38(2) 1 calc R U P E 2
HA6F H 0.174890 -0.036448 -0.032355 0.190 Uiso 0.38(2) 1 calc R U P E 2
CA65 C 0.0977(6) -0.1082(18) -0.0085(9) 0.130(9) Uani 0.38(2) 1 d D U P E 2
HA6G H 0.089653 -0.077583 -0.015647 0.156 Uiso 0.38(2) 1 calc R U P E 2
HA6H H 0.086070 -0.137361 -0.033723 0.156 Uiso 0.38(2) 1 calc R U P E 2
CA66 C 0.0676(13) -0.1239(12) 0.0270(8) 0.125(12) Uani 0.38(2) 1 d D U P E 2
HA6I H 0.072209 -0.156235 0.033751 0.150 Uiso 0.38(2) 1 calc R U P E 2
HA6J H 0.030305 -0.129445 0.020697 0.150 Uiso 0.38(2) 1 calc R U P E 2
CA67 C 0.0803(15) -0.0888(16) 0.1061(7) 0.098(11) Uani 0.38(2) 1 d D U P E 2
HA6K H 0.043134 -0.106121 0.106304 0.147 Uiso 0.38(2) 1 calc R U P E 2
HA6L H 0.091116 -0.055815 0.127324 0.147 Uiso 0.38(2) 1 calc R U P E 2
HA6M H 0.099464 -0.111897 0.112768 0.147 Uiso 0.38(2) 1 calc R U P E 2
CA68 C 0.065(3) -0.0374(19) 0.0578(15) 0.125(16) Uani 0.38(2) 1 d D U P E 2
HA6N H 0.079787 -0.005999 0.080376 0.188 Uiso 0.38(2) 1 calc R U P E 2
HA6O H 0.070275 -0.027826 0.030129 0.188 Uiso 0.38(2) 1 calc R U P E 2
HA6P H 0.027979 -0.052153 0.060156 0.188 Uiso 0.38(2) 1 calc R U P E 2
N71 N 0.8142(3) 0.6620(3) -0.0607(2) 0.0608(19) Uani 1 1 d D U . . .
N72 N 0.7664(3) 0.7295(3) -0.0132(2) 0.0615(19) Uani 1 1 d D U . . .
C211 C 0.8015(12) 0.6030(6) -0.0709(13) 0.068(7) Uani 0.48(3) 1 d D U P F 1
H21A H 0.807605 0.591344 -0.100419 0.102 Uiso 0.48(3) 1 calc R U P F 1
H21B H 0.765063 0.586712 -0.067001 0.102 Uiso 0.48(3) 1 calc R U P F 1
H21C H 0.823496 0.592646 -0.051970 0.102 Uiso 0.48(3) 1 calc R U P F 1
C212 C 0.8650(9) 0.6843(16) -0.0750(16) 0.078(10) Uani 0.48(3) 1 d D U P F 1
H21D H 0.866685 0.664879 -0.103558 0.117 Uiso 0.48(3) 1 calc R U P F 1
H21E H 0.891920 0.681700 -0.055478 0.117 Uiso 0.48(3) 1 calc R U P F 1
H21F H 0.870512 0.721276 -0.075640 0.117 Uiso 0.48(3) 1 calc R U P F 1
C213 C 0.7703(10) 0.6742(9) -0.0810(8) 0.079(7) Uani 0.48(3) 1 d D U P F 1
H21G H 0.773898 0.672376 -0.111683 0.095 Uiso 0.48(3) 1 calc R U P F 1
H21H H 0.736954 0.648341 -0.077873 0.095 Uiso 0.48(3) 1 calc R U P F 1
C214 C 0.7712(12) 0.7282(9) -0.0599(5) 0.072(6) Uani 0.48(3) 1 d D U P F 1
H21I H 0.742145 0.737016 -0.072436 0.086 Uiso 0.48(3) 1 calc R U P F 1
H21J H 0.804003 0.754306 -0.063827 0.086 Uiso 0.48(3) 1 calc R U P F 1
C215 C 0.7115(8) 0.709(2) -0.0057(11) 0.080(10) Uani 0.48(3) 1 d D U P F 1
H21K H 0.693820 0.678506 -0.028573 0.120 Uiso 0.48(3) 1 calc R U P F 1
H21L H 0.694979 0.736069 -0.005051 0.120 Uiso 0.48(3) 1 calc R U P F 1
H21M H 0.709187 0.697595 0.021500 0.120 Uiso 0.48(3) 1 calc R U P F 1
C216 C 0.787(2) 0.7848(8) 0.0107(10) 0.074(6) Uani 0.48(3) 1 d D U P F 1
H21N H 0.823918 0.798942 0.006595 0.110 Uiso 0.48(3) 1 calc R U P F 1
H21O H 0.783451 0.786057 0.040992 0.110 Uiso 0.48(3) 1 calc R U P F 1
H21P H 0.768063 0.805922 0.000427 0.110 Uiso 0.48(3) 1 calc R U P F 1
CB11 C 0.7823(12) 0.6061(7) -0.0753(14) 0.084(9) Uani 0.52(3) 1 d D U P F 2
HB1A H 0.774728 0.598135 -0.106152 0.126 Uiso 0.52(3) 1 calc R U P F 2
HB1B H 0.749828 0.599802 -0.061818 0.126 Uiso 0.52(3) 1 calc R U P F 2
HB1C H 0.801325 0.583461 -0.067415 0.126 Uiso 0.52(3) 1 calc R U P F 2
CB12 C 0.8675(7) 0.6675(13) -0.0722(12) 0.062(7) Uani 0.52(3) 1 d D U P F 2
HB1D H 0.866309 0.650215 -0.101932 0.093 Uiso 0.52(3) 1 calc R U P F 2
HB1E H 0.884234 0.651179 -0.054010 0.093 Uiso 0.52(3) 1 calc R U P F 2
HB1F H 0.887138 0.704866 -0.068241 0.093 Uiso 0.52(3) 1 calc R U P F 2
CB13 C 0.7921(9) 0.6964(11) -0.0816(7) 0.074(6) Uani 0.52(3) 1 d D U P F 2
HB1G H 0.819273 0.730243 -0.080892 0.089 Uiso 0.52(3) 1 calc R U P F 2
HB1H H 0.780341 0.679142 -0.111674 0.089 Uiso 0.52(3) 1 calc R U P F 2
CB14 C 0.7482(8) 0.7061(12) -0.0596(5) 0.077(6) Uani 0.52(3) 1 d D U P F 2
HB1I H 0.719668 0.672758 -0.062466 0.092 Uiso 0.52(3) 1 calc R U P F 2
HB1J H 0.735320 0.730625 -0.072282 0.092 Uiso 0.52(3) 1 calc R U P F 2
CB15 C 0.7185(8) 0.7155(15) 0.0095(8) 0.063(7) Uani 0.52(3) 1 d D U P F 2
HB1K H 0.691512 0.726150 -0.003651 0.094 Uiso 0.52(3) 1 calc R U P F 2
HB1L H 0.726369 0.733823 0.039381 0.094 Uiso 0.52(3) 1 calc R U P F 2
HB1M H 0.706196 0.677532 0.007772 0.094 Uiso 0.52(3) 1 calc R U P F 2
CB16 C 0.7924(18) 0.7860(7) -0.0051(10) 0.074(6) Uani 0.52(3) 1 d D U P F 2
HB1N H 0.812322 0.794727 -0.028951 0.110 Uiso 0.52(3) 1 calc R U P F 2
HB1O H 0.815876 0.796645 0.020960 0.110 Uiso 0.52(3) 1 calc R U P F 2
HB1P H 0.766648 0.804538 -0.001848 0.110 Uiso 0.52(3) 1 calc R U P F 2
N69 N 1.2960(3) 0.6981(3) 0.1291(2) 0.0617(19) Uani 1 1 d D U . . .
N70 N 1.3289(3) 0.7644(3) 0.2093(3) 0.064(2) Uani 1 1 d D U . . .
C205 C 1.2826(16) 0.6405(7) 0.1139(16) 0.067(9) Uani 0.43(3) 1 d D U P G 1
H20J H 1.246722 0.626255 0.101060 0.101 Uiso 0.43(3) 1 calc R U P G 1
H20K H 1.286274 0.624247 0.137921 0.101 Uiso 0.43(3) 1 calc R U P G 1
H20L H 1.305792 0.632844 0.092799 0.101 Uiso 0.43(3) 1 calc R U P G 1
C206 C 1.2866(17) 0.7264(15) 0.0959(11) 0.087(11) Uani 0.43(3) 1 d D U P G 1
H20M H 1.258342 0.702999 0.075082 0.131 Uiso 0.43(3) 1 calc R U P G 1
H20N H 1.318105 0.737590 0.081658 0.131 Uiso 0.43(3) 1 calc R U P G 1
H20O H 1.277237 0.757350 0.109252 0.131 Uiso 0.43(3) 1 calc R U P G 1
C207 C 1.3529(7) 0.7201(9) 0.1454(9) 0.072(7) Uani 0.43(3) 1 d D U P G 1
H20P H 1.362217 0.695643 0.160776 0.086 Uiso 0.43(3) 1 calc R U P G 1
H20Q H 1.374141 0.723338 0.121103 0.086 Uiso 0.43(3) 1 calc R U P G 1
C208 C 1.3644(11) 0.7724(10) 0.1742(8) 0.083(8) Uani 0.43(3) 1 d D U P G 1
H20R H 1.357665 0.798032 0.158799 0.099 Uiso 0.43(3) 1 calc R U P G 1
H20S H 1.401109 0.785479 0.186053 0.099 Uiso 0.43(3) 1 calc R U P G 1
C209 C 1.3487(16) 0.7416(17) 0.2410(10) 0.096(11) Uani 0.43(3) 1 d D U P G 1
H20T H 1.358986 0.711654 0.226742 0.144 Uiso 0.43(3) 1 calc R U P G 1
H20U H 1.321646 0.729652 0.259510 0.144 Uiso 0.43(3) 1 calc R U P G 1
H20V H 1.378750 0.768115 0.258133 0.144 Uiso 0.43(3) 1 calc R U P G 1
C210 C 1.3285(15) 0.8186(9) 0.2310(11) 0.079(9) Uani 0.43(3) 1 d D U P G 1
H21Q H 1.349767 0.844791 0.216447 0.118 Uiso 0.43(3) 1 calc R U P G 1
H21R H 1.342651 0.826307 0.260639 0.118 Uiso 0.43(3) 1 calc R U P G 1
H21S H 1.292947 0.819924 0.229814 0.118 Uiso 0.43(3) 1 calc R U P G 1
CB05 C 1.2981(13) 0.6436(6) 0.1273(12) 0.069(7) Uani 0.57(3) 1 d D U P G 2
HB0A H 1.262857 0.618906 0.122756 0.104 Uiso 0.57(3) 1 calc R U P G 2
HB0B H 1.314905 0.642176 0.154153 0.104 Uiso 0.57(3) 1 calc R U P G 2
HB0C H 1.317853 0.634154 0.103947 0.104 Uiso 0.57(3) 1 calc R U P G 2
CB06 C 1.2702(11) 0.7019(10) 0.0884(6) 0.069(6) Uani 0.57(3) 1 d D U P G 2
HB0D H 1.293496 0.700554 0.065902 0.103 Uiso 0.57(3) 1 calc R U P G 2
HB0E H 1.262365 0.735125 0.092447 0.103 Uiso 0.57(3) 1 calc R U P G 2
HB0F H 1.238088 0.672527 0.080291 0.103 Uiso 0.57(3) 1 calc R U P G 2
CB07 C 1.3486(7) 0.7372(9) 0.1381(6) 0.076(6) Uani 0.57(3) 1 d D U P G 2
HB0G H 1.347477 0.770657 0.131298 0.092 Uiso 0.57(3) 1 calc R U P G 2
HB0H H 1.372553 0.724266 0.119925 0.092 Uiso 0.57(3) 1 calc R U P G 2
CB08 C 1.3680(7) 0.7466(10) 0.1835(5) 0.076(5) Uani 0.57(3) 1 d D U P G 2
HB0I H 1.402269 0.773898 0.189467 0.092 Uiso 0.57(3) 1 calc R U P G 2
HB0J H 1.371373 0.713875 0.190348 0.092 Uiso 0.57(3) 1 calc R U P G 2
CB09 C 1.3368(10) 0.7592(12) 0.2536(6) 0.085(7) Uani 0.57(3) 1 d D U P G 2
HB0K H 1.344354 0.726319 0.253713 0.128 Uiso 0.57(3) 1 calc R U P G 2
HB0L H 1.305447 0.758849 0.267771 0.128 Uiso 0.57(3) 1 calc R U P G 2
HB0M H 1.365939 0.788893 0.268635 0.128 Uiso 0.57(3) 1 calc R U P G 2
CB10 C 1.3316(14) 0.8192(8) 0.2078(11) 0.100(10) Uani 0.57(3) 1 d D U P G 2
HB1Q H 1.299034 0.825029 0.215699 0.151 Uiso 0.57(3) 1 calc R U P G 2
HB1R H 1.337348 0.824868 0.179076 0.151 Uiso 0.57(3) 1 calc R U P G 2
HB1S H 1.360232 0.843736 0.227800 0.151 Uiso 0.57(3) 1 calc R U P G 2
N59 N 0.5967(4) 0.4369(4) 0.0666(3) 0.085(3) Uani 1 1 d D U . . .
N60 N 0.5976(4) 0.3526(4) 0.0045(3) 0.091(3) Uani 1 1 d D U . . .
C175 C 0.6485(8) 0.4598(14) 0.0913(9) 0.109(10) Uani 0.57(2) 1 d D U P H 1
H17N H 0.671904 0.441033 0.079047 0.163 Uiso 0.57(2) 1 calc R U P H 1
H17O H 0.645078 0.456524 0.120871 0.163 Uiso 0.57(2) 1 calc R U P H 1
H17P H 0.662666 0.497034 0.090247 0.163 Uiso 0.57(2) 1 calc R U P H 1
C176 C 0.5606(9) 0.4659(10) 0.0816(8) 0.089(6) Uani 0.57(2) 1 d D U P H 1
H17Q H 0.577353 0.503567 0.083570 0.133 Uiso 0.57(2) 1 calc R U P H 1
H17R H 0.550886 0.459708 0.109552 0.133 Uiso 0.57(2) 1 calc R U P H 1
H17S H 0.529504 0.453708 0.061490 0.133 Uiso 0.57(2) 1 calc R U P H 1
C177 C 0.6047(9) 0.4428(9) 0.0216(6) 0.100(6) Uani 0.57(2) 1 d D U P H 1
H17T H 0.570940 0.436192 0.005593 0.120 Uiso 0.57(2) 1 calc R U P H 1
H17U H 0.626434 0.479096 0.021420 0.120 Uiso 0.57(2) 1 calc R U P H 1
C178 C 0.6304(8) 0.4050(6) 0.0010(7) 0.093(6) Uani 0.57(2) 1 d D U P H 1
H17V H 0.633807 0.406823 -0.029125 0.111 Uiso 0.57(2) 1 calc R U P H 1
H17W H 0.665336 0.412943 0.015515 0.111 Uiso 0.57(2) 1 calc R U P H 1
C179 C 0.5526(10) 0.3313(13) -0.0283(9) 0.108(10) Uani 0.57(2) 1 d D U P H 1
H17X H 0.564957 0.326021 -0.056489 0.163 Uiso 0.57(2) 1 calc R U P H 1
H17Y H 0.532904 0.356234 -0.026462 0.163 Uiso 0.57(2) 1 calc R U P H 1
H17Z H 0.530251 0.297716 -0.023506 0.163 Uiso 0.57(2) 1 calc R U P H 1
C180 C 0.6276(11) 0.3136(11) -0.0013(12) 0.118(8) Uani 0.57(2) 1 d D U P H 1
H18A H 0.607771 0.281601 0.007697 0.178 Uiso 0.57(2) 1 calc R U P H 1
H18B H 0.660953 0.329062 0.015967 0.178 Uiso 0.57(2) 1 calc R U P H 1
H18C H 0.633478 0.304806 -0.031219 0.178 Uiso 0.57(2) 1 calc R U P H 1
CA75 C 0.6261(14) 0.4651(18) 0.1087(8) 0.106(13) Uani 0.43(2) 1 d D U P H 2
HA7A H 0.602841 0.460233 0.131139 0.160 Uiso 0.43(2) 1 calc R U P H 2
HA7B H 0.654344 0.450940 0.113568 0.160 Uiso 0.43(2) 1 calc R U P H 2
HA7C H 0.640530 0.502648 0.108865 0.160 Uiso 0.43(2) 1 calc R U P H 2
CA76 C 0.5516(11) 0.4546(15) 0.0585(12) 0.096(10) Uani 0.43(2) 1 d D U P H 2
HA7D H 0.563563 0.492183 0.058448 0.144 Uiso 0.43(2) 1 calc R U P H 2
HA7E H 0.528232 0.448223 0.080702 0.144 Uiso 0.43(2) 1 calc R U P H 2
HA7F H 0.533255 0.434978 0.030807 0.144 Uiso 0.43(2) 1 calc R U P H 2
CA77 C 0.6321(11) 0.4444(12) 0.0328(8) 0.121(10) Uani 0.43(2) 1 d D U P H 2
HA7G H 0.664667 0.437996 0.040669 0.146 Uiso 0.43(2) 1 calc R U P H 2
HA7H H 0.640471 0.480665 0.028091 0.146 Uiso 0.43(2) 1 calc R U P H 2
CA78 C 0.6039(14) 0.4055(7) -0.0063(8) 0.110(8) Uani 0.43(2) 1 d D U P H 2
HA7I H 0.624299 0.409721 -0.030992 0.132 Uiso 0.43(2) 1 calc R U P H 2
HA7J H 0.569821 0.409626 -0.012828 0.132 Uiso 0.43(2) 1 calc R U P H 2
CA79 C 0.5572(17) 0.3102(14) -0.0254(17) 0.127(17) Uani 0.43(2) 1 d D U P H 2
HA7K H 0.524783 0.318859 -0.025530 0.190 Uiso 0.43(2) 1 calc R U P H 2
HA7L H 0.568621 0.307085 -0.054061 0.190 Uiso 0.43(2) 1 calc R U P H 2
HA7M H 0.551615 0.276850 -0.016429 0.190 Uiso 0.43(2) 1 calc R U P H 2
CA80 C 0.6476(10) 0.3417(17) 0.0060(17) 0.118(8) Uani 0.43(2) 1 d D U P H 2
HA8A H 0.673069 0.370363 0.026014 0.178 Uiso 0.43(2) 1 calc R U P H 2
HA8B H 0.642964 0.308638 0.015358 0.178 Uiso 0.43(2) 1 calc R U P H 2
HA8C H 0.659969 0.338873 -0.022275 0.178 Uiso 0.43(2) 1 calc R U P H 2
N61 N 0.5596(3) 0.5891(4) 0.4000(3) 0.081(3) Uani 1 1 d D U . . .
N62 N 0.5505(3) 0.6669(3) 0.3577(4) 0.091(3) Uani 1 1 d D U . . .
C181 C 0.5575(10) 0.5320(7) 0.3906(9) 0.074(7) Uani 0.50(2) 1 d D U P I 1
H18D H 0.544571 0.516216 0.360815 0.110 Uiso 0.50(2) 1 calc R U P I 1
H18E H 0.534397 0.513167 0.408977 0.110 Uiso 0.50(2) 1 calc R U P I 1
H18F H 0.592340 0.529718 0.395757 0.110 Uiso 0.50(2) 1 calc R U P I 1
C182 C 0.5810(16) 0.6132(16) 0.4453(8) 0.127(15) Uani 0.50(2) 1 d D U P I 1
H18G H 0.618434 0.619367 0.447928 0.191 Uiso 0.50(2) 1 calc R U P I 1
H18H H 0.564529 0.589342 0.463581 0.191 Uiso 0.50(2) 1 calc R U P I 1
H18I H 0.574011 0.646658 0.454043 0.191 Uiso 0.50(2) 1 calc R U P I 1
C183 C 0.5074(7) 0.5945(8) 0.3917(9) 0.091(6) Uani 0.50(2) 1 d D U P I 1
H18J H 0.484987 0.582984 0.413883 0.109 Uiso 0.50(2) 1 calc R U P I 1
H18K H 0.490800 0.572615 0.363792 0.109 Uiso 0.50(2) 1 calc R U P I 1
C184 C 0.5155(11) 0.6515(9) 0.3924(9) 0.106(7) Uani 0.50(2) 1 d D U P I 1
H18L H 0.531901 0.673217 0.420432 0.128 Uiso 0.50(2) 1 calc R U P I 1
H18M H 0.481837 0.657201 0.387047 0.128 Uiso 0.50(2) 1 calc R U P I 1
C185 C 0.5216(10) 0.6491(13) 0.3152(7) 0.091(7) Uani 0.50(2) 1 d D U P I 1
H18N H 0.545713 0.656657 0.293612 0.137 Uiso 0.50(2) 1 calc R U P I 1
H18O H 0.496055 0.667565 0.313727 0.137 Uiso 0.50(2) 1 calc R U P I 1
H18R H 0.503855 0.611196 0.310071 0.137 Uiso 0.50(2) 1 calc R U P I 1
C186 C 0.5722(16) 0.7252(7) 0.3687(12) 0.080(10) Uani 0.50(2) 1 d D U P I 1
H18S H 0.582915 0.738344 0.343159 0.120 Uiso 0.50(2) 1 calc R U P I 1
H18T H 0.602143 0.735585 0.389763 0.120 Uiso 0.50(2) 1 calc R U P I 1
H18U H 0.545738 0.740000 0.380516 0.120 Uiso 0.50(2) 1 calc R U P I 1
CA81 C 0.5335(12) 0.5365(9) 0.3729(10) 0.103(10) Uani 0.50(2) 1 d D U P I 2
HA8D H 0.559539 0.521618 0.360412 0.154 Uiso 0.50(2) 1 calc R U P I 2
HA8E H 0.510637 0.539767 0.350277 0.154 Uiso 0.50(2) 1 calc R U P I 2
HA8F H 0.513048 0.513403 0.390174 0.154 Uiso 0.50(2) 1 calc R U P I 2
CA82 C 0.5855(11) 0.5954(12) 0.4431(6) 0.086(8) Uani 0.50(2) 1 d D U P I 2
HA8G H 0.607796 0.573003 0.441443 0.129 Uiso 0.50(2) 1 calc R U P I 2
HA8H H 0.559211 0.585204 0.462590 0.129 Uiso 0.50(2) 1 calc R U P I 2
HA8I H 0.606456 0.632165 0.453469 0.129 Uiso 0.50(2) 1 calc R U P I 2
CA83 C 0.5213(11) 0.6206(12) 0.4107(8) 0.112(7) Uani 0.50(2) 1 d D U P I 2
HA8J H 0.491432 0.599538 0.423153 0.134 Uiso 0.50(2) 1 calc R U P I 2
HA8K H 0.538696 0.653250 0.431969 0.134 Uiso 0.50(2) 1 calc R U P I 2
CA84 C 0.5028(7) 0.6340(11) 0.3720(9) 0.103(7) Uani 0.50(2) 1 d D U P I 2
HA8L H 0.477942 0.653729 0.378486 0.123 Uiso 0.50(2) 1 calc R U P I 2
HA8M H 0.485948 0.601883 0.350022 0.123 Uiso 0.50(2) 1 calc R U P I 2
CA85 C 0.5416(10) 0.6660(13) 0.3103(6) 0.084(7) Uani 0.50(2) 1 d D U P I 2
HA8N H 0.574839 0.680995 0.299434 0.126 Uiso 0.50(2) 1 calc R U P I 2
HA8O H 0.518765 0.686795 0.306416 0.126 Uiso 0.50(2) 1 calc R U P I 2
HA8P H 0.525536 0.629710 0.294789 0.126 Uiso 0.50(2) 1 calc R U P I 2
CA86 C 0.5647(19) 0.7225(8) 0.3799(12) 0.086(11) Uani 0.50(2) 1 d D U P I 2
HA8Q H 0.596276 0.742815 0.369476 0.129 Uiso 0.50(2) 1 calc R U P I 2
HA8R H 0.536513 0.736518 0.374404 0.129 Uiso 0.50(2) 1 calc R U P I 2
HA8S H 0.570709 0.725174 0.410419 0.129 Uiso 0.50(2) 1 calc R U P I 2
N1 N 0.5459(3) 0.3660(3) 0.1214(2) 0.0525(19) Uani 1 1 d . . . . .
N2 N 0.6247(3) 0.4113(3) 0.4179(2) 0.0491(18) Uani 1 1 d . . . . .
N3 N 0.2890(3) 0.4118(3) 0.3076(2) 0.0522(19) Uani 1 1 d . . . . .
N4 N 0.5340(3) 0.3967(3) 0.2778(2) 0.054(2) Uani 1 1 d . . . . .
N5 N 0.4726(3) 0.4104(3) 0.3251(2) 0.0510(19) Uani 1 1 d . . . . .
N6 N 0.4507(3) 0.3939(3) 0.2504(2) 0.053(2) Uani 1 1 d . . . . .
N7 N 0.5834(4) -0.0178(4) 0.1589(3) 0.066(2) Uani 1 1 d . . . . .
N8 N 0.5431(3) 0.2792(3) 0.0596(2) 0.056(2) Uani 1 1 d . . . . .
N9 N 0.2478(3) -0.0219(3) 0.0564(2) 0.057(2) Uani 1 1 d . . . . .
N10 N 0.5120(3) 0.1005(3) 0.0921(2) 0.058(2) Uani 1 1 d . . . . .
N11 N 0.4290(3) 0.0992(3) 0.0662(2) 0.060(2) Uani 1 1 d . . . . .
N12 N 0.4387(3) 0.0270(3) 0.0907(2) 0.059(2) Uani 1 1 d . . . . .
N13 N 0.5987(4) -0.0008(4) 0.2459(3) 0.075(3) Uani 1 1 d . . . . .
N14 N 0.3458(3) 0.0290(4) 0.4452(3) 0.073(3) Uani 1 1 d . . . . .
N15 N 0.6374(3) 0.3237(3) 0.4418(2) 0.0496(19) Uani 1 1 d . . . . .
N16 N 0.4966(4) 0.0648(3) 0.3582(3) 0.064(2) Uani 1 1 d . . . . .
N17 N 0.5084(3) 0.1458(3) 0.4081(3) 0.066(2) Uani 1 1 d . . . . .
N18 N 0.5703(3) 0.1401(3) 0.3580(3) 0.065(2) Uani 1 1 d . . . . .
N19 N 0.1831(3) -0.0048(3) 0.1185(2) 0.0532(19) Uani 1 1 d . . . . .
N20 N 0.2085(3) 0.3213(3) 0.3028(2) 0.0452(17) Uani 1 1 d . . . . .
N21 N 0.2506(3) 0.0350(3) 0.4188(3) 0.062(2) Uani 1 1 d . . . . .
N22 N 0.2128(3) 0.1401(3) 0.2461(2) 0.054(2) Uani 1 1 d . . . . .
N23 N 0.2230(3) 0.1477(3) 0.3209(2) 0.0493(18) Uani 1 1 d . . . . .
N24 N 0.2183(3) 0.0681(3) 0.2749(2) 0.0490(18) Uani 1 1 d . . . . .
N25 N 0.8118(3) 0.7132(3) 0.0665(2) 0.0456(17) Uani 1 1 d . . . . .
N26 N 0.9556(3) 0.9666(3) 0.3250(2) 0.0465(17) Uani 1 1 d . . . . .
N27 N 0.6556(3) 0.6758(3) 0.3276(3) 0.053(2) Uani 1 1 d . . . . .
N28 N 0.8494(3) 0.8082(3) 0.2183(2) 0.054(2) Uani 1 1 d . . . . .
N29 N 0.8082(3) 0.8002(3) 0.2819(3) 0.059(2) Uani 1 1 d . . . . .
N30 N 0.7737(3) 0.7359(3) 0.2188(2) 0.055(2) Uani 1 1 d . . . . .
N31 N 1.1877(3) 0.6701(3) 0.1514(2) 0.0408(16) Uani 1 1 d . . . . .
N32 N 0.8604(3) 0.6475(3) 0.0190(2) 0.0436(17) Uani 1 1 d . . . . .
N33 N 0.8891(3) 0.3716(3) 0.1514(2) 0.0429(17) Uani 1 1 d . . . . .
N34 N 1.0038(3) 0.6023(3) 0.0857(2) 0.0432(17) Uani 1 1 d . . . . .
N35 N 0.9312(3) 0.5288(3) 0.0857(2) 0.0446(17) Uani 1 1 d . . . . .
N36 N 1.0119(3) 0.5345(3) 0.1189(2) 0.0421(16) Uani 1 1 d . . . . .
N37 N 0.8496(2) 0.3751(3) 0.2309(2) 0.0389(15) Uani 1 1 d . . . . .
N38 N 0.6630(3) 0.5967(3) 0.3675(2) 0.0516(19) Uani 1 1 d . . . . .
N39 N 0.9941(3) 0.6181(3) 0.4944(2) 0.0439(17) Uani 1 1 d . . . . .
N40 N 0.8820(3) 0.5193(3) 0.3611(2) 0.0510(19) Uani 1 1 d . . . . .
N41 N 0.7977(3) 0.5090(3) 0.3316(2) 0.0514(19) Uani 1 1 d . . . . .
N42 N 0.8315(3) 0.5675(3) 0.3980(2) 0.055(2) Uani 1 1 d . . . . .
N43 N 1.2196(3) 0.7386(2) 0.2304(2) 0.0398(16) Uani 1 1 d . . . . .
N44 N 1.0826(3) 0.7020(3) 0.4994(2) 0.0423(16) Uani 1 1 d . . . . .
N45 N 1.0490(3) 0.9754(2) 0.3658(2) 0.0381(15) Uani 1 1 d . . . . .
N46 N 1.1350(3) 0.7623(3) 0.3657(2) 0.0433(17) Uani 1 1 d . . . . .
N47 N 1.0960(3) 0.8240(2) 0.40045(19) 0.0367(15) Uani 1 1 d . . . . .
N48 N 1.1275(3) 0.8306(3) 0.3330(2) 0.0420(16) Uani 1 1 d . . . . .
N49 N 0.7194(3) 0.3905(3) 0.5104(2) 0.057(2) Uani 1 1 d D . . . .
N50 N 0.7050(3) 0.4804(4) 0.4878(3) 0.071(2) Uani 1 1 d D . . . .
N53 N 0.2147(3) 0.4752(3) 0.3156(2) 0.058(2) Uani 1 1 d . . . . .
N54 N 0.1332(3) 0.3823(4) 0.3083(3) 0.067(2) Uani 1 1 d . . . . .
N63 N 0.9754(3) 1.0827(3) 0.3520(3) 0.062(2) Uani 1 1 d . . . . .
N64 N 1.0696(3) 1.0919(3) 0.3958(2) 0.0503(19) Uani 1 1 d . . . . .
N65 N 1.0266(3) 0.6037(3) 0.5792(2) 0.0456(17) Uani 1 1 d . . . . .
N66 N 1.1166(3) 0.6900(3) 0.5853(2) 0.0484(18) Uani 1 1 d . . . . .
N67 N 0.8169(3) 0.2583(3) 0.2149(3) 0.062(2) Uani 1 1 d . . . . .
N68 N 0.8552(3) 0.2560(3) 0.1350(3) 0.065(2) Uani 1 1 d . . . . .
C1 C 0.5775(3) 0.3698(4) 0.1556(3) 0.061(3) Uani 1 1 d . . . . .
H1 H 0.611255 0.367500 0.151549 0.074 Uiso 1 1 calc R U . . .
C2 C 0.5630(3) 0.3768(4) 0.1954(3) 0.061(3) Uani 1 1 d . . . . .
H2 H 0.586362 0.378765 0.218559 0.074 Uiso 1 1 calc R U . . .
C3 C 0.5156(4) 0.3809(4) 0.2027(3) 0.056(2) Uani 1 1 d . . . . .
C4 C 0.4817(4) 0.3776(5) 0.1672(3) 0.066(3) Uani 1 1 d . . . . .
H4 H 0.448198 0.380705 0.170811 0.080 Uiso 1 1 calc R U . . .
C5 C 0.4986(4) 0.3697(4) 0.1270(3) 0.060(3) Uani 1 1 d . . . . .
H5 H 0.476058 0.366773 0.102974 0.073 Uiso 1 1 calc R U . . .
C6 C 0.5757(3) 0.4112(4) 0.4250(3) 0.058(3) Uani 1 1 d . . . . .
H6 H 0.565200 0.411912 0.452844 0.069 Uiso 1 1 calc R U . . .
C7 C 0.5418(3) 0.4100(4) 0.3934(3) 0.053(2) Uani 1 1 d . . . . .
H7 H 0.507662 0.409370 0.399022 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5566(3) 0.4097(4) 0.3522(3) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.6060(3) 0.4096(3) 0.3454(3) 0.050(2) Uani 1 1 d . . . . .
H9 H 0.617293 0.408848 0.317749 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6389(3) 0.4107(3) 0.3788(3) 0.048(2) Uani 1 1 d . . . . .
H10 H 0.673238 0.411152 0.373797 0.057 Uiso 1 1 calc R U . . .
C11 C 0.3063(4) 0.4077(4) 0.2699(3) 0.057(3) Uani 1 1 d . . . . .
H11 H 0.283488 0.405585 0.246310 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3557(3) 0.4062(4) 0.2626(3) 0.058(3) Uani 1 1 d . . . . .
H12 H 0.366804 0.403842 0.234832 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3887(3) 0.4083(4) 0.2975(3) 0.049(2) Uani 1 1 d . . . . .
C14 C 0.3713(3) 0.4148(4) 0.3368(3) 0.056(2) Uani 1 1 d . . . . .
H14 H 0.393820 0.419436 0.361339 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3202(3) 0.4146(4) 0.3409(3) 0.053(2) Uani 1 1 d . . . . .
H15 H 0.307599 0.416482 0.368148 0.064 Uiso 1 1 calc R U . . .
C16 C 0.5000(4) 0.3912(4) 0.2468(3) 0.055(2) Uani 1 1 d . . . . .
C17 C 0.5185(3) 0.4053(4) 0.3162(3) 0.051(2) Uani 1 1 d . . . . .
C18 C 0.4402(3) 0.4040(4) 0.2909(3) 0.056(2) Uani 1 1 d . . . . .
C19 C 0.6043(4) 0.0275(5) 0.1484(3) 0.071(3) Uani 1 1 d . . . . .
H19 H 0.640563 0.043969 0.154574 0.085 Uiso 1 1 calc R U . D 2
C20 C 0.5752(4) 0.0533(5) 0.1282(3) 0.067(3) Uani 1 1 d . . . . .
H20 H 0.591113 0.086755 0.121958 0.081 Uiso 1 1 calc R U . . .
C21 C 0.5225(4) 0.0275(4) 0.1179(3) 0.058(3) Uani 1 1 d . . . . .
C22 C 0.5020(4) -0.0210(4) 0.1277(3) 0.057(2) Uani 1 1 d . . . . .
H22 H 0.466279 -0.039932 0.120453 0.068 Uiso 1 1 calc R U . . .
C23 C 0.5342(5) -0.0425(4) 0.1485(3) 0.071(3) Uani 1 1 d . . . . .
H23 H 0.519666 -0.076016 0.155171 0.085 Uiso 1 1 calc R U . D 2
C24 C 0.4932(4) 0.2538(4) 0.0496(3) 0.055(2) Uani 1 1 d . . . . .
H24 H 0.471811 0.271486 0.039352 0.066 Uiso 1 1 calc R U . . .
C25 C 0.4709(4) 0.2023(4) 0.0536(3) 0.063(3) Uani 1 1 d . . . . .
H25 H 0.434852 0.185290 0.046270 0.076 Uiso 1 1 calc R U . . .
C26 C 0.5021(4) 0.1759(4) 0.0684(3) 0.060(3) Uani 1 1 d . . . . .
C27 C 0.5554(4) 0.2020(4) 0.0773(3) 0.067(3) Uani 1 1 d . . . . .
H27 H 0.578259 0.184998 0.086364 0.080 Uiso 1 1 calc R U . . .
C28 C 0.5740(4) 0.2548(4) 0.0722(3) 0.063(3) Uani 1 1 d . . . . .
H28 H 0.609998 0.273127 0.077961 0.075 Uiso 1 1 calc R U . . .
C29 C 0.2793(4) -0.0462(4) 0.0708(3) 0.066(3) Uani 1 1 d . . . . .
H29 H 0.264530 -0.079741 0.077315 0.079 Uiso 1 1 calc R U . . .
C30 C 0.3319(4) -0.0237(4) 0.0762(3) 0.065(3) Uani 1 1 d . . . . .
H30 H 0.353184 -0.041656 0.086243 0.078 Uiso 1 1 calc R U . . .
C31 C 0.3544(4) 0.0258(4) 0.0670(3) 0.056(2) Uani 1 1 d . . . . .
C32 C 0.3220(4) 0.0493(4) 0.0514(3) 0.060(3) Uani 1 1 d . . . . .
H32 H 0.335721 0.082729 0.044459 0.071 Uiso 1 1 calc R U . . .
C33 C 0.2688(4) 0.0239(4) 0.0459(3) 0.060(3) Uani 1 1 d . . . . .
H33 H 0.246846 0.040047 0.034218 0.072 Uiso 1 1 calc R U . . .
C34 C 0.4896(4) 0.0528(4) 0.0998(3) 0.059(3) Uani 1 1 d . . . . .
C35 C 0.4796(4) 0.1221(4) 0.0761(3) 0.057(2) Uani 1 1 d . . . . .
C36 C 0.4102(4) 0.0518(4) 0.0752(3) 0.056(2) Uani 1 1 d . . . . .
C37 C 0.5535(5) -0.0223(5) 0.2595(4) 0.078(4) Uani 1 1 d . . . . .
H37 H 0.534738 -0.057920 0.247448 0.093 Uiso 1 1 calc R U . . .
C38 C 0.5329(5) 0.0050(4) 0.2903(4) 0.075(3) Uani 1 1 d . . . . .
H38 H 0.500243 -0.011204 0.299340 0.090 Uiso 1 1 calc R U . . .
C39 C 0.5618(5) 0.0590(4) 0.3088(3) 0.066(3) Uani 1 1 d . . . . .
C40 C 0.6077(5) 0.0802(5) 0.2930(4) 0.070(3) Uani 1 1 d . . . . .
H40 H 0.627314 0.115913 0.303771 0.084 Uiso 1 1 calc R U . . .
C41 C 0.6253(5) 0.0509(4) 0.2626(4) 0.068(3) Uani 1 1 d . . . . .
H41 H 0.657263 0.066502 0.252191 0.082 Uiso 1 1 calc R U . . .
C42 C 0.3768(5) 0.0771(5) 0.4608(4) 0.083(4) Uani 1 1 d . . . . .
H42 H 0.366666 0.096983 0.484518 0.100 Uiso 1 1 calc R U . . .
C43 C 0.4214(5) 0.1001(5) 0.4457(4) 0.081(4) Uani 1 1 d . . . . .
H43 H 0.442632 0.134535 0.458768 0.097 Uiso 1 1 calc R U . . .
C44 C 0.4353(4) 0.0711(4) 0.4101(4) 0.071(3) Uani 1 1 d . . . . .
C45 C 0.4038(4) 0.0199(4) 0.3934(4) 0.073(3) Uani 1 1 d . . . . .
H45 H 0.412914 -0.001318 0.369881 0.087 Uiso 1 1 calc R U . . .
C46 C 0.3583(5) 0.0005(5) 0.4123(5) 0.081(4) Uani 1 1 d . . . . .
H46 H 0.335947 -0.034045 0.400901 0.098 Uiso 1 1 calc R U . . .
C47 C 0.6536(3) 0.2973(4) 0.4088(3) 0.053(2) Uani 1 1 d . . . . .
H47 H 0.683861 0.314439 0.396877 0.064 Uiso 1 1 calc R U . . .
C48 C 0.6269(4) 0.2454(4) 0.3917(3) 0.054(2) Uani 1 1 d . . . . .
H48 H 0.639219 0.226870 0.368446 0.064 Uiso 1 1 calc R U . . .
C49 C 0.5825(4) 0.2201(4) 0.4082(3) 0.057(2) Uani 1 1 d . . . . .
C50 C 0.5665(4) 0.2475(4) 0.4429(3) 0.061(3) Uani 1 1 d . . . . .
H50 H 0.536573 0.231513 0.455726 0.073 Uiso 1 1 calc R U . . .
C51 C 0.5957(3) 0.2989(4) 0.4580(3) 0.057(3) Uani 1 1 d . . . . .
H51 H 0.585029 0.317911 0.481987 0.069 Uiso 1 1 calc R U . . .
C52 C 0.5413(4) 0.0889(4) 0.3435(3) 0.059(3) Uani 1 1 d . . . . .
C53 C 0.4842(4) 0.0941(4) 0.3897(4) 0.067(3) Uani 1 1 d . . . . .
C54 C 0.5529(4) 0.1650(4) 0.3901(3) 0.059(3) Uani 1 1 d . . . . .
C55 C 0.1848(4) 0.0450(4) 0.1247(3) 0.057(3) Uani 1 1 d . . . . .
H55 H 0.178493 0.058758 0.100897 0.069 Uiso 1 1 calc R U . . .
C56 C 0.1955(4) 0.0776(4) 0.1642(3) 0.061(3) Uani 1 1 d . . . . .
H56 H 0.197060 0.113410 0.167527 0.074 Uiso 1 1 calc R U . . .
C57 C 0.2039(4) 0.0573(4) 0.1995(3) 0.050(2) Uani 1 1 d . . . . .
C58 C 0.2035(4) 0.0058(4) 0.1925(3) 0.063(3) Uani 1 1 d . . . . .
H58 H 0.209858 -0.008907 0.215703 0.075 Uiso 1 1 calc R U . . .
C59 C 0.1940(4) -0.0240(4) 0.1524(3) 0.065(3) Uani 1 1 d . . . . .
H59 H 0.195078 -0.059078 0.147870 0.078 Uiso 1 1 calc R U . . .
C60 C 0.2113(4) 0.2994(4) 0.3365(3) 0.062(3) Uani 1 1 d . . . . .
H60 H 0.210775 0.319226 0.364065 0.074 Uiso 1 1 calc R U . . .
C61 C 0.2149(4) 0.2496(4) 0.3328(3) 0.058(3) Uani 1 1 d . . . . .
H61 H 0.217639 0.235764 0.357313 0.070 Uiso 1 1 calc R U . . .
C62 C 0.2144(3) 0.2198(4) 0.2927(3) 0.048(2) Uani 1 1 d . . . . .
C63 C 0.2106(4) 0.2430(4) 0.2577(3) 0.057(2) Uani 1 1 d . . . . .
H63 H 0.209807 0.224106 0.229602 0.068 Uiso 1 1 calc R U . . .
C64 C 0.2081(4) 0.2931(4) 0.2651(3) 0.051(2) Uani 1 1 d . . . . .
H64 H 0.205859 0.308401 0.241346 0.062 Uiso 1 1 calc R U . . .
C65 C 0.2366(4) 0.0050(5) 0.3810(3) 0.065(3) Uani 1 1 d . . . . .
H65 H 0.232394 -0.031406 0.377699 0.078 Uiso 1 1 calc R U . . .
C66 C 0.2278(4) 0.0237(4) 0.3452(3) 0.061(3) Uani 1 1 d . . . . .
H66 H 0.218090 0.000967 0.318082 0.073 Uiso 1 1 calc R U . . .
C67 C 0.2336(3) 0.0772(4) 0.3507(3) 0.050(2) Uani 1 1 d . . . . .
C68 C 0.2485(4) 0.1089(4) 0.3907(3) 0.056(2) Uani 1 1 d . . . . .
H68 H 0.253197 0.145445 0.395507 0.068 Uiso 1 1 calc R U . . .
C69 C 0.2563(4) 0.0856(5) 0.4232(3) 0.066(3) Uani 1 1 d . . . . .
H69 H 0.266523 0.107267 0.450825 0.079 Uiso 1 1 calc R U . . .
C70 C 0.2122(4) 0.0906(4) 0.2426(3) 0.051(2) Uani 1 1 d . . . . .
C71 C 0.2169(3) 0.1661(4) 0.2862(3) 0.047(2) Uani 1 1 d . . . . .
C72 C 0.2245(3) 0.0988(4) 0.3133(3) 0.046(2) Uani 1 1 d . . . . .
C73 C 0.8494(4) 0.7553(4) 0.0878(3) 0.054(2) Uani 1 1 d . . . . .
H73 H 0.875497 0.774229 0.072822 0.064 Uiso 1 1 calc R U . . .
C74 C 0.8510(4) 0.7719(4) 0.1313(3) 0.052(2) Uani 1 1 d . . . . .
H74 H 0.878222 0.801622 0.146066 0.063 Uiso 1 1 calc R U . . .
C75 C 0.8123(3) 0.7444(3) 0.1533(3) 0.051(2) Uani 1 1 d . . . . .
C76 C 0.7748(4) 0.7010(4) 0.1313(3) 0.058(3) Uani 1 1 d . . . . .
H76 H 0.748316 0.681595 0.145653 0.070 Uiso 1 1 calc R U . . .
C77 C 0.7754(4) 0.6852(4) 0.0879(3) 0.054(2) Uani 1 1 d . . . . .
H77 H 0.749768 0.654173 0.072967 0.065 Uiso 1 1 calc R U . . .
C78 C 0.9181(4) 0.9399(3) 0.3450(3) 0.049(2) Uani 1 1 d . . . . .
H78 H 0.916410 0.953375 0.374113 0.058 Uiso 1 1 calc R U . . .
C79 C 0.8812(4) 0.8929(4) 0.3249(3) 0.055(2) Uani 1 1 d . . . . .
H79 H 0.854927 0.874593 0.340048 0.067 Uiso 1 1 calc R U . . .
C80 C 0.8839(3) 0.8729(4) 0.2810(3) 0.051(2) Uani 1 1 d . . . . .
C81 C 0.9233(4) 0.9018(4) 0.2612(3) 0.056(2) Uani 1 1 d . . . . .
H81 H 0.926510 0.889701 0.232037 0.067 Uiso 1 1 calc R U . . .
C82 C 0.9582(4) 0.9483(4) 0.2835(3) 0.050(2) Uani 1 1 d . . . . .
H82 H 0.984789 0.967834 0.269224 0.061 Uiso 1 1 calc R U . . .
C83 C 0.6573(4) 0.6567(4) 0.2856(3) 0.060(3) Uani 1 1 d . . . . .
H83 H 0.631953 0.624850 0.271840 0.072 Uiso 1 1 calc R U . . .
C84 C 0.6951(4) 0.6823(4) 0.2624(3) 0.056(2) Uani 1 1 d . . . . .
H84 H 0.695283 0.668704 0.233037 0.067 Uiso 1 1 calc R U . . .
C85 C 0.7322(4) 0.7276(4) 0.2827(3) 0.055(2) Uani 1 1 d . . . . .
C86 C 0.7300(4) 0.7473(4) 0.3250(3) 0.061(3) Uani 1 1 d . . . . .
H86 H 0.754840 0.779155 0.339434 0.073 Uiso 1 1 calc R U . . .
C87 C 0.6900(4) 0.7194(4) 0.3465(3) 0.063(3) Uani 1 1 d . . . . .
H87 H 0.688397 0.732937 0.375676 0.076 Uiso 1 1 calc R U . . .
C88 C 0.8122(4) 0.7626(4) 0.1995(3) 0.053(2) Uani 1 1 d . . . . .
C89 C 0.8456(4) 0.8244(4) 0.2593(3) 0.052(2) Uani 1 1 d . . . . .
C90 C 0.7737(4) 0.7557(4) 0.2593(3) 0.057(2) Uani 1 1 d . . . . .
C91 C 1.1587(4) 0.6877(3) 0.1268(3) 0.050(2) Uani 1 1 d . . . . .
H91 H 1.173531 0.721030 0.120008 0.060 Uiso 1 1 calc R U . . .
C92 C 1.1087(4) 0.6594(4) 0.1113(3) 0.051(2) Uani 1 1 d . . . . .
H92 H 1.089324 0.672968 0.094056 0.061 Uiso 1 1 calc R U . . .
C93 C 1.0868(3) 0.6109(3) 0.1212(2) 0.041(2) Uani 1 1 d . . . . .
C94 C 1.1166(3) 0.5915(3) 0.1454(3) 0.046(2) Uani 1 1 d . . . . .
H94 H 1.102888 0.557904 0.151990 0.055 Uiso 1 1 calc R U . . .
C95 C 1.1660(3) 0.6219(3) 0.1595(3) 0.044(2) Uani 1 1 d . . . . .
H95 H 1.186333 0.608555 0.175949 0.053 Uiso 1 1 calc R U . . .
C96 C 0.8398(4) 0.5993(4) 0.0275(3) 0.052(2) Uani 1 1 d . . . . .
H96 H 0.803539 0.582502 0.021429 0.063 Uiso 1 1 calc R U . . .
C97 C 0.9218(4) 0.5988(4) 0.0538(3) 0.048(2) Uani 1 1 d . . . . .
C98 C 0.8691(3) 0.5735(3) 0.0445(3) 0.045(2) Uani 1 1 d . . . . .
H98 H 0.853719 0.539371 0.049743 0.054 Uiso 1 1 calc R U . . .
C99 C 0.9427(3) 0.6473(3) 0.0437(3) 0.044(2) Uani 1 1 d . . . . .
H99 H 0.978996 0.664397 0.048516 0.053 Uiso 1 1 calc R U . . .
C100 C 0.9116(3) 0.6706(3) 0.0269(3) 0.046(2) Uani 1 1 d . . . . .
H100 H 0.926517 0.704278 0.020662 0.055 Uiso 1 1 calc R U . . .
C101 C 0.9402(3) 0.3956(3) 0.1598(3) 0.045(2) Uani 1 1 d . . . . .
H101 H 0.959890 0.381331 0.176092 0.055 Uiso 1 1 calc R U . . .
C102 C 0.9654(3) 0.4407(3) 0.1455(3) 0.043(2) Uani 1 1 d . . . . .
H102 H 1.001551 0.457153 0.152099 0.052 Uiso 1 1 calc R U . . .
C103 C 0.9367(3) 0.4613(3) 0.1213(3) 0.0407(19) Uani 1 1 d . . . . .
C104 C 0.8849(3) 0.4356(4) 0.1118(3) 0.049(2) Uani 1 1 d . . . . .
H104 H 0.865026 0.448452 0.094470 0.059 Uiso 1 1 calc R U . . .
C105 C 0.8614(4) 0.3916(4) 0.1270(3) 0.051(2) Uani 1 1 d . . . . .
H105 H 0.825202 0.374758 0.120452 0.062 Uiso 1 1 calc R U . . .
C106 C 1.0310(3) 0.5802(3) 0.1074(3) 0.042(2) Uani 1 1 d . . . . .
C107 C 0.9543(3) 0.5750(3) 0.0753(3) 0.042(2) Uani 1 1 d . . . . .
C108 C 0.9614(3) 0.5108(3) 0.1076(3) 0.0411(19) Uani 1 1 d . . . . .
C109 C 0.8083(3) 0.3914(4) 0.2326(3) 0.049(2) Uani 1 1 d . . . . .
H109 H 0.780177 0.375009 0.211279 0.059 Uiso 1 1 calc R U . . .
C110 C 0.8050(3) 0.4318(4) 0.2647(3) 0.053(2) Uani 1 1 d . . . . .
H11A H 0.774692 0.442138 0.265424 0.063 Uiso 1 1 calc R U . . .
C111 C 0.8459(3) 0.4570(4) 0.2955(3) 0.045(2) Uani 1 1 d . . . . .
C112 C 0.8894(3) 0.4409(3) 0.2927(3) 0.0406(19) Uani 1 1 d . . . . .
H112 H 0.918641 0.457861 0.312876 0.049 Uiso 1 1 calc R U . . .
C113 C 0.8899(3) 0.4006(3) 0.2608(3) 0.044(2) Uani 1 1 d . . . . .
H113 H 0.919940 0.389790 0.259448 0.053 Uiso 1 1 calc R U . . .
C114 C 0.7026(4) 0.6195(4) 0.3970(3) 0.062(3) Uani 1 1 d . . . . .
H114 H 0.701324 0.648540 0.418057 0.075 Uiso 1 1 calc R U . . .
C115 C 0.7451(4) 0.6031(4) 0.3984(3) 0.059(3) Uani 1 1 d . . . . .
H115 H 0.772282 0.619535 0.420540 0.071 Uiso 1 1 calc R U . . .
C116 C 0.7479(3) 0.5621(4) 0.3669(3) 0.051(2) Uani 1 1 d . . . . .
C117 C 0.7067(3) 0.5382(4) 0.3358(3) 0.048(2) Uani 1 1 d . . . . .
H117 H 0.707355 0.509671 0.313992 0.058 Uiso 1 1 calc R U . . .
C118 C 0.6645(3) 0.5566(4) 0.3372(3) 0.051(2) Uani 1 1 d . . . . .
H118 H 0.636145 0.540393 0.316101 0.061 Uiso 1 1 calc R U . . .
C119 C 1.0002(3) 0.5857(3) 0.4585(3) 0.043(2) Uani 1 1 d . . . . .
H119 H 1.031863 0.577860 0.456292 0.051 Uiso 1 1 calc R U . . .
C120 C 0.9619(3) 0.5641(3) 0.4255(3) 0.047(2) Uani 1 1 d . . . . .
H120 H 0.966713 0.541372 0.400799 0.057 Uiso 1 1 calc R U . . .
C121 C 0.9160(3) 0.5763(4) 0.4289(3) 0.047(2) Uani 1 1 d . . . . .
C122 C 0.9092(4) 0.6090(4) 0.4650(3) 0.063(3) Uani 1 1 d . . . . .
H122 H 0.877833 0.617203 0.467947 0.076 Uiso 1 1 calc R U . . .
C123 C 0.9502(3) 0.6297(4) 0.4972(3) 0.053(2) Uani 1 1 d . . . . .
H123 H 0.946371 0.652873 0.521997 0.063 Uiso 1 1 calc R U . . .
C124 C 0.8411(3) 0.4968(4) 0.3311(3) 0.046(2) Uani 1 1 d . . . . .
C125 C 0.7950(3) 0.5450(4) 0.3656(3) 0.049(2) Uani 1 1 d . . . . .
C126 C 0.8742(3) 0.5518(4) 0.3939(3) 0.050(2) Uani 1 1 d . . . . .
C127 C 1.2150(4) 0.7159(3) 0.2638(3) 0.049(2) Uani 1 1 d . . . . .
H127 H 1.230075 0.688825 0.263999 0.059 Uiso 1 1 calc R U . . .
C128 C 1.1896(4) 0.7299(3) 0.2976(3) 0.052(2) Uani 1 1 d . . . . .
H128 H 1.186346 0.712292 0.320530 0.062 Uiso 1 1 calc R U . . .
C129 C 1.1685(3) 0.7703(3) 0.2981(3) 0.0410(19) Uani 1 1 d . . . . .
C130 C 1.1735(4) 0.7942(3) 0.2633(3) 0.046(2) Uani 1 1 d . . . . .
H130 H 1.159051 0.821595 0.262137 0.055 Uiso 1 1 calc R U . . .
C131 C 1.2002(3) 0.7771(3) 0.2304(3) 0.046(2) Uani 1 1 d . . . . .
H131 H 1.204495 0.793981 0.206977 0.055 Uiso 1 1 calc R U . . .
C132 C 1.0674(4) 0.7446(3) 0.4992(3) 0.048(2) Uani 1 1 d . . . . .
H132 H 1.049401 0.756523 0.521748 0.058 Uiso 1 1 calc R U . . .
C133 C 1.0776(4) 0.7708(3) 0.4667(3) 0.047(2) Uani 1 1 d . . . . .
H133 H 1.066680 0.800708 0.466840 0.057 Uiso 1 1 calc R U . . .
C134 C 1.1031(3) 0.7545(3) 0.4347(3) 0.0416(19) Uani 1 1 d . . . . .
C135 C 1.1200(3) 0.7119(3) 0.4352(3) 0.044(2) Uani 1 1 d . . . . .
H135 H 1.138731 0.700258 0.413155 0.052 Uiso 1 1 calc R U . . .
C136 C 1.1094(3) 0.6872(4) 0.4677(3) 0.047(2) Uani 1 1 d . . . . .
H136 H 1.121278 0.657969 0.468174 0.057 Uiso 1 1 calc R U . . .
C137 C 1.0784(3) 0.9629(3) 0.3363(3) 0.043(2) Uani 1 1 d . . . . .
H137 H 1.087045 0.983121 0.315153 0.052 Uiso 1 1 calc R U . . .
C138 C 1.0969(3) 0.9206(3) 0.3359(3) 0.0409(19) Uani 1 1 d . . . . .
H138 H 1.117473 0.911574 0.314318 0.049 Uiso 1 1 calc R U . . .
C139 C 1.0853(3) 0.8920(3) 0.3668(2) 0.0395(19) Uani 1 1 d . . . . .
C140 C 1.0542(3) 0.9051(3) 0.3972(3) 0.0406(19) Uani 1 1 d . . . . .
H140 H 1.044919 0.885284 0.418487 0.049 Uiso 1 1 calc R U . . .
C141 C 1.0367(3) 0.9476(3) 0.3961(3) 0.045(2) Uani 1 1 d . . . . .
H141 H 1.015647 0.957150 0.417207 0.054 Uiso 1 1 calc R U . . .
C142 C 1.1422(3) 0.7892(3) 0.3347(2) 0.0395(19) Uani 1 1 d . . . . .
C143 C 1.1126(3) 0.7828(3) 0.3982(2) 0.0383(19) Uani 1 1 d . . . . .
C144 C 1.1043(3) 0.8464(3) 0.3671(2) 0.0357(18) Uani 1 1 d . . . . .
C145 C 0.6894(4) 0.3688(5) 0.5434(3) 0.076(3) Uani 1 1 d . . . . .
H14A H 0.675167 0.394891 0.559290 0.114 Uiso 1 1 calc R U . . .
H14B H 0.712023 0.359734 0.562857 0.114 Uiso 1 1 calc R U . . .
H14C H 0.661045 0.337133 0.530229 0.114 Uiso 1 1 calc R U . . .
C146 C 0.7512(4) 0.3588(6) 0.4932(4) 0.089(4) Uani 1 1 d . . . . .
H14D H 0.729749 0.321890 0.484868 0.133 Uiso 1 1 calc R U . . .
H14E H 0.778766 0.362309 0.514898 0.133 Uiso 1 1 calc R U . . .
H14F H 0.766497 0.370695 0.468425 0.133 Uiso 1 1 calc R U . . .
C147 C 0.7572(5) 0.4433(5) 0.5280(5) 0.123(6) Uani 1 1 d D . . . .
H14G H 0.771085 0.444179 0.556964 0.148 Uiso 1 1 calc R U . . .
H14H H 0.786421 0.449710 0.510176 0.148 Uiso 1 1 calc R U . . .
C148 C 0.7339(6) 0.4838(6) 0.5297(5) 0.129(7) Uani 1 1 d D . . . .
H14I H 0.761113 0.518342 0.537779 0.155 Uiso 1 1 calc R U . . .
H14J H 0.709546 0.481460 0.551965 0.155 Uiso 1 1 calc R U . . .
C149 C 0.7378(6) 0.5073(6) 0.4563(5) 0.139(7) Uani 1 1 d . . . . .
H14K H 0.760387 0.486992 0.444997 0.209 Uiso 1 1 calc R U . . .
H14L H 0.759065 0.542781 0.470670 0.209 Uiso 1 1 calc R U . . .
H14M H 0.715217 0.509513 0.433011 0.209 Uiso 1 1 calc R U . . .
C150 C 0.6676(5) 0.5091(5) 0.4976(5) 0.104(5) Uani 1 1 d . . . . .
H15Q H 0.659447 0.521685 0.472558 0.156 Uiso 1 1 calc R U . . .
H15R H 0.682578 0.539142 0.521224 0.156 Uiso 1 1 calc R U . . .
H15S H 0.635955 0.485697 0.505387 0.156 Uiso 1 1 calc R U . . .
C157 C 0.2348(5) 0.5017(4) 0.3610(3) 0.081(3) Uani 1 1 d . . . . .
H15T H 0.271342 0.504267 0.365453 0.121 Uiso 1 1 calc R U . . .
H15U H 0.214833 0.480998 0.379996 0.121 Uiso 1 1 calc R U . . .
H15V H 0.231318 0.536933 0.366933 0.121 Uiso 1 1 calc R U . . .
C158 C 0.2486(5) 0.5023(4) 0.2863(4) 0.082(4) Uani 1 1 d . . . . .
H15W H 0.237152 0.482842 0.257069 0.123 Uiso 1 1 calc R U . . .
H15X H 0.284380 0.503911 0.293384 0.123 Uiso 1 1 calc R U . . .
H15Y H 0.246583 0.537964 0.289228 0.123 Uiso 1 1 calc R U . . .
C159 C 0.1605(4) 0.4730(5) 0.3064(4) 0.072(3) Uani 1 1 d . . . . .
H15Z H 0.156635 0.507708 0.318367 0.086 Uiso 1 1 calc R U . . .
H116 H 0.152096 0.465471 0.275336 0.086 Uiso 1 1 calc R U . . .
C160 C 0.1247(4) 0.4334(4) 0.3240(4) 0.073(3) Uani 1 1 d . . . . .
H11B H 0.088699 0.431117 0.315340 0.088 Uiso 1 1 calc R U . . .
H11C H 0.130097 0.442807 0.355358 0.088 Uiso 1 1 calc R U . . .
C161 C 0.1097(4) 0.3596(5) 0.2640(4) 0.084(4) Uani 1 1 d . . . . .
H11D H 0.124936 0.384030 0.245864 0.127 Uiso 1 1 calc R U . . .
H11E H 0.072293 0.353553 0.263030 0.127 Uiso 1 1 calc R U . . .
H11F H 0.116343 0.326204 0.253999 0.127 Uiso 1 1 calc R U . . .
C162 C 0.1081(4) 0.3424(6) 0.3343(4) 0.094(4) Uani 1 1 d . . . . .
H11G H 0.117885 0.310567 0.325143 0.142 Uiso 1 1 calc R U . . .
H11H H 0.070422 0.333670 0.330101 0.142 Uiso 1 1 calc R U . . .
H11I H 0.119843 0.357166 0.364361 0.142 Uiso 1 1 calc R U . . .
C187 C 0.9220(4) 1.0679(5) 0.3615(4) 0.078(3) Uani 1 1 d . . . . .
H18V H 0.910800 1.099218 0.367476 0.116 Uiso 1 1 calc R U . . .
H18W H 0.918751 1.051800 0.386335 0.116 Uiso 1 1 calc R U . . .
H18Y H 0.900330 1.042715 0.337111 0.116 Uiso 1 1 calc R U . . .
C188 C 0.9777(5) 1.0914(5) 0.3083(5) 0.098(5) Uani 1 1 d . . . . .
H18Z H 0.957864 1.058959 0.288402 0.147 Uiso 1 1 calc R U . . .
H11J H 1.013845 1.101583 0.301638 0.147 Uiso 1 1 calc R U . . .
H11K H 0.963057 1.119418 0.305718 0.147 Uiso 1 1 calc R U . . .
C189 C 1.0030(5) 1.1303(4) 0.3847(6) 0.112(6) Uani 1 1 d . . . . .
H11L H 0.995520 1.160931 0.376996 0.134 Uiso 1 1 calc R U . . .
H11M H 0.989172 1.126167 0.412233 0.134 Uiso 1 1 calc R U . . .
C190 C 1.0580(5) 1.1412(4) 0.3896(4) 0.084(4) Uani 1 1 d . . . . .
H19J H 1.073249 1.170121 0.414523 0.100 Uiso 1 1 calc R U . . .
H19K H 1.073326 1.152163 0.364159 0.100 Uiso 1 1 calc R U . . .
C191 C 1.0675(4) 1.0899(4) 0.4419(3) 0.070(3) Uani 1 1 d . . . . .
H19L H 1.034116 1.092244 0.450883 0.106 Uiso 1 1 calc R U . . .
H19M H 1.095467 1.119474 0.458736 0.106 Uiso 1 1 calc R U . . .
H19N H 1.071755 1.056842 0.446206 0.106 Uiso 1 1 calc R U . . .
C192 C 1.1217(4) 1.0943(4) 0.3841(4) 0.066(3) Uani 1 1 d . . . . .
H19O H 1.122073 1.090284 0.353281 0.099 Uiso 1 1 calc R U . . .
H19P H 1.131533 1.066004 0.393016 0.099 Uiso 1 1 calc R U . . .
H19Q H 1.146218 1.128288 0.398175 0.099 Uiso 1 1 calc R U . . .
C193 C 1.0077(4) 0.5467(4) 0.5563(3) 0.067(3) Uani 1 1 d . . . . .
H19R H 0.973538 0.538966 0.541226 0.100 Uiso 1 1 calc R U . . .
H19S H 1.005249 0.524194 0.576879 0.100 Uiso 1 1 calc R U . . .
H19T H 1.032061 0.540052 0.535864 0.100 Uiso 1 1 calc R U . . .
C194 C 0.9857(3) 0.6146(4) 0.6018(3) 0.054(2) Uani 1 1 d . . . . .
H19U H 0.954904 0.606423 0.582019 0.081 Uiso 1 1 calc R U . . .
H19V H 0.996325 0.651827 0.615804 0.081 Uiso 1 1 calc R U . . .
H19W H 0.977633 0.593028 0.623246 0.081 Uiso 1 1 calc R U . . .
C195 C 1.0724(3) 0.6095(4) 0.6104(3) 0.054(2) Uani 1 1 d . . . . .
H19X H 1.059983 0.594887 0.635317 0.064 Uiso 1 1 calc R U . . .
H19Y H 1.095162 0.590283 0.596582 0.064 Uiso 1 1 calc R U . . .
C196 C 1.1022(4) 0.6678(4) 0.6242(3) 0.054(2) Uani 1 1 d . . . . .
H19Z H 1.080447 0.686323 0.640529 0.065 Uiso 1 1 calc R U . . .
H11N H 1.133777 0.672851 0.642623 0.065 Uiso 1 1 calc R U . . .
C197 C 1.1272(4) 0.7468(4) 0.5967(3) 0.069(3) Uani 1 1 d . . . . .
H11O H 1.140184 0.762303 0.572582 0.103 Uiso 1 1 calc R U . . .
H11P H 1.153295 0.761622 0.621107 0.103 Uiso 1 1 calc R U . . .
H11Q H 1.095312 0.754585 0.603906 0.103 Uiso 1 1 calc R U . . .
C198 C 1.1626(3) 0.6782(4) 0.5698(3) 0.058(3) Uani 1 1 d . . . . .
H11R H 1.156258 0.640203 0.564135 0.086 Uiso 1 1 calc R U . . .
H11S H 1.192108 0.695687 0.591213 0.086 Uiso 1 1 calc R U . . .
H11T H 1.170243 0.690929 0.543516 0.086 Uiso 1 1 calc R U . . .
C199 C 0.8360(4) 0.2693(4) 0.2599(3) 0.072(3) Uani 1 1 d . . . . .
H11U H 0.873421 0.275369 0.262357 0.108 Uiso 1 1 calc R U . . .
H11V H 0.818671 0.239281 0.272267 0.108 Uiso 1 1 calc R U . . .
H11W H 0.828659 0.300660 0.275039 0.108 Uiso 1 1 calc R U . . .
C200 C 0.7599(4) 0.2494(5) 0.2121(5) 0.098(4) Uani 1 1 d . . . . .
H20W H 0.746431 0.242046 0.182271 0.147 Uiso 1 1 calc R U . . .
H20X H 0.742864 0.219528 0.224724 0.147 Uiso 1 1 calc R U . . .
H20Y H 0.752991 0.280922 0.227465 0.147 Uiso 1 1 calc R U . . .
C201 C 0.8287(6) 0.2113(4) 0.1927(5) 0.095(4) Uani 1 1 d . . . . .
H20Z H 0.864487 0.213904 0.202091 0.114 Uiso 1 1 calc R U . . .
H210 H 0.805014 0.179808 0.200639 0.114 Uiso 1 1 calc R U . . .
C202 C 0.8235(6) 0.2052(5) 0.1483(5) 0.103(5) Uani 1 1 d . . . . .
H211 H 0.786564 0.196646 0.138181 0.124 Uiso 1 1 calc R U . . .
H212 H 0.835629 0.175751 0.134850 0.124 Uiso 1 1 calc R U . . .
C203 C 0.8303(6) 0.2592(5) 0.0935(4) 0.109(5) Uani 1 1 d . . . . .
H213 H 0.852015 0.289466 0.083495 0.164 Uiso 1 1 calc R U . . .
H214 H 0.796091 0.263086 0.097812 0.164 Uiso 1 1 calc R U . . .
H215 H 0.826596 0.226964 0.072419 0.164 Uiso 1 1 calc R U . . .
C204 C 0.9078(5) 0.2568(4) 0.1314(4) 0.088(4) Uani 1 1 d . . . . .
H216 H 0.909001 0.228719 0.107786 0.132 Uiso 1 1 calc R U . . .
H217 H 0.921998 0.251322 0.157797 0.132 Uiso 1 1 calc R U . . .
H218 H 0.928435 0.290796 0.126109 0.132 Uiso 1 1 calc R U . . .
C217 C 1.0681(6) 0.5168(7) 0.0230(4) 0.092(4) Uani 1 1 d . U . . .
C218 C 1.0978(7) 0.4986(7) 0.0485(5) 0.124(5) Uani 1 1 d . U . . .
H21T H 1.132685 0.519673 0.057198 0.149 Uiso 1 1 calc R U . . .
C219 C 1.0800(10) 0.4522(8) 0.0618(6) 0.147(6) Uani 1 1 d . U . . .
H219 H 1.101694 0.440204 0.078253 0.176 Uiso 1 1 calc R U . . .
C220 C 1.0250(9) 0.4221(8) 0.0492(5) 0.135(5) Uani 1 1 d . U . . .
H220 H 1.010593 0.389532 0.057447 0.162 Uiso 1 1 calc R U . . .
C221 C 0.9930(8) 0.4412(6) 0.0245(4) 0.103(4) Uani 1 1 d . U . . .
C222 C 1.0161(5) 0.4900(5) 0.0120(3) 0.082(3) Uani 1 1 d . U . . .
C223 C 1.0897(7) 0.5654(8) 0.0106(5) 0.125(7) Uani 1 1 d . . . . .
H223 H 1.125322 0.584116 0.018203 0.150 Uiso 1 1 calc R U . . .
C224 C 1.0606(8) 0.5859(6) -0.0121(5) 0.104(5) Uani 1 1 d . . . . .
H224 H 1.076198 0.618603 -0.019660 0.125 Uiso 1 1 calc R U . . .
C225 C 0.4309(7) -0.0100(8) -0.0170(4) 0.094(4) Uani 1 1 d D . . . .
C226 C 0.4038(8) 0.0163(10) -0.0293(5) 0.144(8) Uani 1 1 d D . . . .
H226 H 0.367221 0.000969 -0.033651 0.173 Uiso 1 1 calc R U . . .
C227 C 0.4257(10) 0.0666(10) -0.0367(5) 0.157(11) Uani 1 1 d D . . . .
H227 H 0.404723 0.084745 -0.046889 0.188 Uiso 1 1 calc R U . . .
C228 C 0.4787(9) 0.0894(7) -0.0290(5) 0.121(6) Uani 1 1 d D . . . .
H228 H 0.494408 0.124022 -0.033138 0.145 Uiso 1 1 calc R U . . .
C229 C 0.5082(8) 0.0630(7) -0.0156(4) 0.101(5) Uani 1 1 d D . . . .
C230 C 0.4852(6) 0.0130(6) -0.0074(4) 0.085(4) Uani 1 1 d . . . . .
C231 C 0.4099(8) -0.0597(10) -0.0097(5) 0.122(6) Uani 1 1 d . . . . .
H231 H 0.373451 -0.075004 -0.015611 0.146 Uiso 1 1 calc R U . . .
C232 C 0.5644(9) 0.0887(8) -0.0048(5) 0.125(7) Uani 1 1 d . . . . .
H232 H 0.581173 0.123557 -0.007951 0.150 Uiso 1 1 calc R U . . .
N1A N 0.9709(4) 0.3112(5) 0.2536(5) 0.093(3) Uani 1 1 d . . . . .
O1A O 0.9581(6) 0.2610(5) 0.2462(6) 0.193(7) Uani 1 1 d . . . . .
O2A O 0.9733(3) 0.3375(4) 0.2938(3) 0.106(3) Uani 1 1 d . . . . .
O3A O 0.9763(4) 0.3314(4) 0.2260(3) 0.104(3) Uani 1 1 d . . . . .
N1B N 0.7150(8) 0.3499(7) 0.1326(6) 0.197(9) Uani 1 1 d D . . . .
O1B O 0.7370(4) 0.3193(4) 0.1373(4) 0.129(4) Uani 1 1 d D . . . .
O2B O 0.7424(10) 0.3997(8) 0.1485(10) 0.39(2) Uani 1 1 d D . . . .
O3B O 0.6822(5) 0.3509(6) 0.1073(4) 0.168(5) Uani 1 1 d D . . . .
N1C N 0.2445(8) -0.1414(7) 0.4050(6) 0.172(7) Uani 1 1 d D . . . .
O1C O 0.2408(7) -0.1026(8) 0.4004(8) 0.266(10) Uani 1 1 d D . . . .
O2C O 0.2674(8) -0.1644(10) 0.3790(8) 0.325(13) Uani 1 1 d D . . . .
O3C O 0.2286(8) -0.1643(8) 0.4370(7) 0.269(10) Uani 1 1 d D . . . .
N1D N 1.2025(9) 0.6360(11) 0.3658(8) 0.234(13) Uani 0.676(11) 1 d D U P J 1
O1D O 1.2449(10) 0.6441(11) 0.3490(10) 0.299(15) Uani 0.676(11) 1 d D U P J 1
O2D O 1.1931(10) 0.6324(9) 0.4023(6) 0.257(15) Uani 0.676(11) 1 d D U P J 1
O3D O 1.1638(9) 0.6122(8) 0.3386(6) 0.188(9) Uani 0.676(11) 1 d D U P J 1
N1E N 0.9655(7) 0.7414(6) 0.6104(6) 0.103(5) Uani 0.676(11) 1 d D U P J 1
O1E O 0.9961(6) 0.7353(4) 0.5838(4) 0.073(4) Uani 0.676(11) 1 d D U P J 1
O2E O 0.9819(10) 0.7583(7) 0.6488(5) 0.218(11) Uani 0.676(11) 1 d D U P J 1
O3E O 0.9197(7) 0.7327(8) 0.5985(9) 0.208(10) Uani 0.676(11) 1 d D U P J 1
O4D O 1.2229(16) 0.6754(16) 0.3882(13) 0.136(14) Uiso 0.324(11) 1 d . . P J 2
O4E O 0.9704(13) 0.7325(14) 0.5728(11) 0.096(12) Uiso 0.324(11) 1 d . . P J 2
N1F N 0.7959(5) 0.4146(5) 0.3938(5) 0.090(4) Uani 0.789(8) 1 d D U P K 1
O1F O 0.8111(5) 0.3953(5) 0.3629(4) 0.115(4) Uani 0.789(8) 1 d D U P K 1
O2F O 0.7515(3) 0.4003(5) 0.3992(3) 0.090(4) Uani 0.789(8) 1 d D U P K 1
O3F O 0.8279(5) 0.4499(5) 0.4227(5) 0.143(6) Uani 0.789(8) 1 d D U P K 1
NF1 N 0.8842(7) 0.4772(7) 0.5292(6) 0.128(6) Uani 0.789(8) 1 d D . P K 1
OF1 O 0.8892(8) 0.4340(7) 0.5125(7) 0.125(7) Uani 0.789(8) 1 d D . P K 1
OF2 O 0.8816(6) 0.5091(6) 0.5072(6) 0.129(5) Uani 0.789(8) 1 d D . P K 1
OF3 O 0.8702(7) 0.4840(7) 0.5677(6) 0.196(8) Uani 0.789(8) 1 d D . P K 1
OF4 O 0.9065(9) 0.4324(7) 0.6127(5) 0.199(9) Uani 0.789(8) 1 d . . P K 1
N1F' N 0.8808(14) 0.4616(13) 0.4919(11) 0.063(7) Uani 0.211(8) 1 d D U P K 2
O1F' O 0.8625(11) 0.4581(13) 0.4560(10) 0.073(8) Uani 0.211(8) 1 d D U P K 2
O2F' O 0.896(2) 0.4281(19) 0.5044(15) 0.069(11) Uani 0.211(8) 1 d D U P K 2
O3F' O 0.900(3) 0.5077(17) 0.514(2) 0.129(5) Uani 0.211(8) 1 d D U P K 2
N1G N 0.9594(7) 0.8139(7) 0.4821(5) 0.074(4) Uani 0.5 1 d D U P . .
O1G O 0.9119(7) 0.7963(6) 0.4667(5) 0.100(5) Uani 0.5 1 d D U P . .
O2G O 0.9864(6) 0.8495(6) 0.4692(4) 0.084(4) Uani 0.5 1 d D U P . .
O3G O 0.9691(6) 0.7922(7) 0.5094(5) 0.086(5) Uani 0.5 1 d D U P . .
N1J N 0.9602(12) 1.0119(9) 0.4770(6) 0.073(6) Uani 0.5 1 d D U P L -1
O1J O 0.9361(9) 1.0126(8) 0.4435(5) 0.079(6) Uani 0.5 1 d D U P L -1
O2J O 0.9750(6) 0.9731(6) 0.4790(5) 0.080(4) Uani 0.5 1 d D U P L -1
O3J O 0.9697(6) 1.0491(6) 0.5069(5) 0.093(5) Uani 0.5 1 d D U P L -1
O4J O 1.0522(9) 1.0022(8) 0.5425(8) 0.074(6) Uani 0.5 1 d . . P M -1
N1K N 1.0901(5) 1.0747(6) 0.2597(5) 0.126(5) Uani 1 1 d D U . . .
O1K O 1.0863(7) 1.0687(8) 0.2199(5) 0.232(8) Uani 1 1 d D U . . .
O2K O 1.0999(6) 1.1234(6) 0.2763(6) 0.230(8) Uani 1 1 d D U . . .
O3K O 1.0772(6) 1.0417(6) 0.2773(5) 0.197(7) Uani 1 1 d D U . . .
N1L N 0.3193(17) 0.1681(11) 0.5329(9) 0.185(14) Uani 0.5 1 d D U P . .
O1L O 0.3288(16) 0.1962(11) 0.5696(8) 0.223(14) Uani 0.5 1 d D U P . .
O2L O 0.3375(15) 0.1875(11) 0.5011(8) 0.218(14) Uani 0.5 1 d D U P . .
O3L O 0.2997(9) 0.1227(10) 0.5312(5) 0.135(8) Uani 0.5 1 d D U P . .
N1N N 1.4389(10) 0.8282(9) 0.0993(8) 0.187(12) Uani 0.723(13) 1 d D U P N 1
O1N O 1.4131(12) 0.8068(8) 0.0642(7) 0.231(13) Uani 0.723(13) 1 d D U P N 1
O2N O 1.4807(9) 0.8200(11) 0.1054(11) 0.297(16) Uani 0.723(13) 1 d D U P N 1
O3N O 1.4192(10) 0.8561(9) 0.1245(8) 0.229(13) Uani 0.723(13) 1 d D U P N 1
O4N O 1.3211(13) 0.8480(9) 0.0835(10) 0.259(14) Uani 0.723(13) 1 d . . P N 1
O202 O 1.3798(16) 0.8297(17) 0.0728(13) 0.112(14) Uiso 0.277(13) 1 d . . P N 2
O181 O 1.5252(15) 0.7644(15) 0.0938(13) 0.125(14) Uiso 0.277(13) 1 d . . P N 2
O1 O 0.2079(4) 0.3962(5) 0.1936(3) 0.132(4) Uani 1 1 d . . . . .
O5 O 0.3786(7) 0.2781(9) 0.0808(6) 0.248(9) Uani 1 1 d . . . . .
O6 O 0.1604(5) 0.0705(6) 0.0253(4) 0.180(6) Uani 1 1 d . . . . .
O10 O 0.4400(7) 0.2392(8) 0.4937(5) 0.231(8) Uani 1 1 d . . . . .
O11 O 0.5031(7) 0.2044(8) 0.5369(6) 0.248(9) Uani 1 1 d . . . . .
O12 O 0.4811(5) 0.3332(8) 0.4787(5) 0.237(9) Uani 1 1 d . . . . .
O13 O 0.4043(5) -0.0674(6) 0.2949(6) 0.243(10) Uani 1 1 d . . . . .
O14 O 0.5044(6) -0.1513(5) 0.2075(6) 0.215(8) Uani 1 1 d . . . . .
O15 O 0.7318(5) 0.0863(6) 0.1986(7) 0.265(10) Uani 1 1 d . . . . .
O16 O 0.7182(4) 0.1871(5) 0.4172(4) 0.148(5) Uani 1 1 d . . . . .
O17 O 0.6715(5) 0.2275(5) 0.4908(5) 0.159(5) Uani 1 1 d . . . . .
O19 O 0.5403(6) 0.0593(7) 0.4608(7) 0.251(10) Uani 1 1 d . . . . .
O29 O 1.2749(4) 0.6136(4) 0.2269(4) 0.146(5) Uani 1 1 d . . . . .
O45 O 0.9299(4) 0.8039(5) 0.0111(5) 0.181(6) Uani 1 1 d . . . . .
O46 O 0.6974(4) 0.5756(4) 0.0077(5) 0.151(5) Uani 1 1 d . . . . .
O47 O 0.3791(6) 0.5505(6) 0.3334(7) 0.234(9) Uani 1 1 d . . . . .
O48 O 0.3794(5) 0.5296(5) 0.4118(4) 0.172(6) Uani 1 1 d . . . . .
O49 O 1.0124(3) 0.4875(4) 0.3414(3) 0.101(3) Uani 1 1 d . . . . .
O53 O 1.2013(3) 0.8035(4) 0.5207(3) 0.093(3) Uani 1 1 d . . . . .
O54 O 0.8000(4) 1.0833(5) 0.3658(3) 0.124(4) Uani 1 1 d . . . . .
O55 O 0.8033(6) 0.9756(8) 0.3432(6) 0.252(10) Uani 1 1 d . . . . .
O58 O 0.4406(5) 0.3496(5) 0.0218(5) 0.166(5) Uani 1 1 d . . . . .
O59 O 0.3998(8) 0.2507(10) -0.0370(8) 0.324(15) Uani 1 1 d . . . . .
O60 O 0.7329(5) 0.2247(7) 0.3398(6) 0.220(9) Uani 1 1 d . . . . .
O62 O 0.8014(6) 0.8487(7) 0.4058(5) 0.239(10) Uani 1 1 d . . . . .
O68 O 0.6792(5) 0.2183(7) 0.0827(7) 0.230(8) Uani 1 1 d . . . . .
O69 O 0.7513(6) 0.1400(8) 0.2706(8) 0.279(13) Uani 1 1 d . . . . .
O75 O 0.4269(4) 0.6121(7) 0.4677(4) 0.192(7) Uani 1 1 d . . . . .
O76 O 1.1398(3) 0.8631(3) 0.5592(3) 0.080(2) Uani 1 1 d . . . . .
O88 O 1.0256(4) 0.4463(4) 0.2562(4) 0.131(4) Uani 1 1 d . . . . .
O89 O 0.7442(6) 0.2473(7) 0.5597(6) 0.253(10) Uani 1 1 d . . . . .
O154 O 1.0664(10) 0.9332(14) 0.2146(10) 0.51(3) Uani 1 1 d . . . . .
O7 O 0.3239(12) 0.1606(12) -0.0373(11) 0.237(14) Uani 0.657(8) 1 d . . P O 1
O277 O 0.3395(7) 0.1790(8) 0.0238(9) 0.173(11) Uani 0.657(8) 1 d . . P O 1
O238 O 0.2150(16) 0.2102(9) 0.1457(7) 0.237(16) Uani 0.657(8) 1 d . . P O 1
O4 O 0.3480(10) 0.3690(16) 0.1500(6) 0.28(2) Uani 0.657(8) 1 d . . P O 1
N1W N 0.6701(12) 0.3631(13) 0.2638(9) 0.216(13) Uani 0.657(8) 1 d D U P O 1
O1W O 0.6730(8) 0.4112(10) 0.2660(10) 0.243(13) Uani 0.657(8) 1 d D U P O 1
O2W O 0.6826(8) 0.3472(10) 0.2291(8) 0.215(11) Uani 0.657(8) 1 d D U P O 1
O3W O 0.6724(15) 0.3386(13) 0.2933(10) 0.299(16) Uani 0.657(8) 1 d D U P O 1
O175 O 0.6858(16) 0.2185(11) -0.0022(9) 0.286(19) Uani 0.657(8) 1 d . . P O 1
O251 O 0.7623(18) -0.0906(13) 0.0290(11) 0.32(2) Uani 0.657(8) 1 d . . P O 1
N1R N 0.2962(17) 0.2862(14) 0.1559(17) 0.21(3) Uiso 0.343(8) 1 d D . P O 2
O1R O 0.2673(19) 0.2398(15) 0.1435(18) 0.24(3) Uiso 0.343(8) 1 d D . P O 2
O2R O 0.3366(14) 0.3064(17) 0.1402(13) 0.169(16) Uiso 0.343(8) 1 d D . P O 2
O3R O 0.2765(8) 0.3159(8) 0.1801(7) 0.071(6) Uiso 0.343(8) 1 d D . P O 2
O260 O 0.3268(14) 0.1569(15) -0.0031(13) 0.103(11) Uiso 0.343(8) 1 d . . P O 2
O198 O 0.151(2) 0.203(2) 0.1414(18) 0.22(2) Uiso 0.343(8) 1 d . . P O 2
O247 O 0.3223(18) 0.2089(18) 0.0809(15) 0.182(17) Uiso 0.343(8) 1 d . . P O 2
N1W' N 0.6909(10) 0.4370(10) 0.2187(8) 0.072(8) Uiso 0.343(8) 1 d D . P O 2
O1W' O 0.6899(15) 0.3922(12) 0.2141(11) 0.143(13) Uiso 0.343(8) 1 d D . P O 2
O2W' O 0.676(2) 0.459(2) 0.2509(13) 0.25(3) Uiso 0.343(8) 1 d D . P O 2
O3W' O 0.6944(12) 0.4593(11) 0.1915(9) 0.125(11) Uiso 0.343(8) 1 d D . P O 2
O176 O 0.726(2) 0.182(2) -0.015(2) 0.24(2) Uiso 0.343(8) 1 d . . P O 2
O236 O 0.799(3) -0.067(3) 0.076(3) 0.29(4) Uiso 0.343(8) 1 d . . P O 2
O3 O 0.3081(8) 0.4496(10) 0.1752(6) 0.134(8) Uani 0.5 1 d . . P P 1
O18 O 0.5819(7) 0.1608(8) 0.5113(6) 0.111(6) Uani 0.5 1 d . . P Q 1
O27 O 1.1768(7) 0.5814(6) 0.2496(6) 0.105(7) Uani 0.5 1 d . . P R 1
O61 O 0.9039(10) 0.8845(7) 0.4339(7) 0.158(11) Uani 0.5 1 d . . P S 1
O67 O 0.4394(7) -0.0864(8) 0.2128(7) 0.133(8) Uani 0.5 1 d . . P T 1
O71 O 0.7898(10) 0.2960(11) 0.0053(9) 0.204(17) Uani 0.5 1 d . . P U 1
O85 O 0.3902(10) 0.4040(15) 0.0707(10) 0.235(19) Uani 0.5 1 d . . P V 1
O90 O 0.8442(7) 0.1375(7) 0.3051(5) 0.105(6) Uani 0.5 1 d . . P W 1
O96 O 1.4330(11) 0.6604(14) 0.1389(9) 0.173(11) Uani 0.5 1 d . . P X 1
O98 O 0.6069(13) 0.4141(14) -0.1063(9) 0.189(14) Uani 0.5 1 d . . P Y 1
O99 O 0.5689(8) 0.2898(10) 0.5699(7) 0.146(9) Uani 0.5 1 d . . P Z 1
O119 O 0.9263(11) 0.8809(14) 0.0598(10) 0.24(2) Uani 0.5 1 d . . P A 1
O121 O 0.9395(11) 0.9183(14) 0.1459(8) 0.196(13) Uani 0.5 1 d . . P B 1
O135 O 0.6432(10) 0.5959(9) 0.0665(9) 0.171(11) Uani 0.5 1 d . . P C 1
O136 O 0.6503(15) 0.5301(13) 0.2187(11) 0.108(13) Uani 0.25 1 d . . P D 1
O148 O 0.3970(15) 0.5321(12) 0.2480(11) 0.100(12) Uani 0.25 1 d . . P E 1
O152 O 1.3728(10) 0.9001(11) 0.1403(10) 0.175(12) Uani 0.5 1 d . . P F 1
O163 O 0.8251(10) -0.0279(12) 0.1073(10) 0.164(10) Uani 0.5 1 d . . P G 1
O182 O 0.1968(11) 0.1556(14) 0.4851(8) 0.197(14) Uani 0.5 1 d . . P H 1
O190 O 0.1975(10) 0.2155(9) 0.4447(9) 0.173(13) Uani 0.5 1 d . . P I 1
O164 O 0.4820(9) -0.1898(10) 0.3209(9) 0.171(11) Uani 0.5 1 d . . P J 1
O97 O 1.0100(9) 0.2307(14) 0.0790(10) 0.218(17) Uani 0.5 1 d . . P K 1
O195 O 0.6459(13) 0.6127(10) 0.1541(6) 0.196(14) Uani 0.5 1 d . . P L 1
O199 O 0.2733(16) 0.2381(9) 0.4305(6) 0.204(16) Uani 0.5 1 d . . P M 1
O212 O 0.0436(9) 0.2810(16) 0.1607(11) 0.25(2) Uani 0.5 1 d . . P N 1
O245 O 0.7402(9) 0.3145(7) 0.3183(7) 0.123(8) Uani 0.5 1 d . . P O 1
O104 O 0.0786(7) 0.2167(7) 0.2896(9) 0.153(10) Uani 0.5 1 d . . P P 1
O105 O 0.0346(13) 0.3429(14) 0.1298(11) 0.133(11) Uiso 0.3333 1 d . . P Q 1
O120 O 0.9458(14) 0.9865(14) 0.0219(11) 0.099(11) Uiso 0.25 1 d . . P R 1
O130 O 0.6239(16) 0.1678(16) 0.5961(13) 0.166(14) Uiso 0.3333 1 d . . P S 1
O184 O 1.3837(16) 0.6238(16) 0.2472(13) 0.164(14) Uiso 0.3333 1 d . . P T 1
O197 O 0.8720(13) 0.7319(13) 0.5290(11) 0.131(11) Uiso 0.3333 1 d . . P U 1
O221 O 0.8287(14) 0.6951(14) 0.4734(11) 0.140(12) Uiso 0.3333 1 d . . P V 1
O143 O 0.8199(11) 0.8876(11) 0.1402(9) 0.072(8) Uiso 0.25 1 d . . P W 1
O161 O 0.8644(11) 0.0720(11) 0.2394(9) 0.107(9) Uiso 0.3333 1 d . . P X 1
O159 O 0.8684(16) 0.8643(16) -0.0871(13) 0.119(13) Uiso 0.25 1 d . . P Y 1
O165 O 0.5139(17) -0.2285(17) 0.2531(14) 0.130(14) Uiso 0.25 1 d . . P Z 1
O171 O 1.3621(18) 0.6492(18) 0.3429(15) 0.134(15) Uiso 0.25 1 d . . P A 1
O180 O 0.4687(15) 0.4223(15) -0.0315(12) 0.105(11) Uiso 0.25 1 d . . P B 1
O185 O 1.4564(19) 0.6816(19) 0.2220(16) 0.148(17) Uiso 0.25 1 d . . P C 1
O188 O 0.991(2) 0.0242(19) 0.1659(16) 0.206(19) Uiso 0.3333 1 d . . P D 1
O200 O 0.2528(12) 0.1495(11) 0.0758(9) 0.111(9) Uiso 0.3333 1 d . . P E 1
O207 O 0.662(2) 0.555(2) -0.0505(17) 0.162(19) Uiso 0.25 1 d . . P F 1
O210 O 0.4107(15) -0.2696(15) 0.3554(12) 0.154(13) Uiso 0.3333 1 d . . P G 1
O220 O 0.988(2) 0.062(2) 0.094(2) 0.17(2) Uiso 0.25 1 d . . P H 1
O225 O 0.906(2) 0.866(2) -0.1764(17) 0.158(18) Uiso 0.25 1 d . . P I 1
O227 O 0.699(2) 0.479(2) -0.1260(17) 0.21(2) Uiso 0.3333 1 d . . P J 1
O234 O 0.7713(17) 0.7563(16) 0.4428(14) 0.170(15) Uiso 0.3333 1 d . . P K 1
O243 O 0.2896(17) 0.3530(17) 0.4978(14) 0.178(16) Uiso 0.3333 1 d . . P L 1
O253 O 0.6891(17) 0.8127(17) 0.2706(14) 0.170(15) Uiso 0.3333 1 d . . P M 1
O254 O -0.0492(19) 0.1112(19) 0.2043(15) 0.143(16) Uiso 0.25 1 d . . P N 1
O255 O 0.940(2) 0.022(2) 0.2053(17) 0.159(18) Uiso 0.25 1 d . . P O 1
O273 O 0.7075(12) 0.5928(11) 0.1703(9) 0.107(9) Uiso 0.3333 1 d . . P P 1
N1H N 0.7073(13) 0.7819(15) 0.1281(9) 0.210(16) Uiso 0.5 1 d D U P Q 1
O1H O 0.6668(12) 0.7445(13) 0.1190(11) 0.247(16) Uiso 0.5 1 d D U P Q 1
O2H O 0.7346(7) 0.8044(7) 0.1029(6) 0.109(6) Uiso 0.5 1 d D U P Q 1
O3H O 0.7305(11) 0.8008(11) 0.1655(8) 0.180(11) Uiso 0.5 1 d D U P Q 1
O205 O 0.7560(18) 0.4749(17) -0.1682(15) 0.269(19) Uiso 0.5 1 d . . P R 1
O173 O 0.7555(10) 0.9023(10) 0.3814(8) 0.144(8) Uiso 0.5 1 d . . P S 1
O267 O 0.3948(12) 0.3602(12) 0.4430(9) 0.166(10) Uiso 0.5 1 d . . P T 1
O249 O 0.8009(16) 0.4858(15) -0.1262(13) 0.236(15) Uiso 0.5 1 d . . P U 2
O145 O 0.642(2) 0.741(2) 0.1913(18) 0.32(2) Uiso 0.5 1 d . . P V 2
O219 O 0.8168(13) 0.0524(13) 0.1593(11) 0.208(13) Uiso 0.5 1 d . . P W 2
O187 O 0.7593(16) 0.8997(16) 0.3313(14) 0.243(16) Uiso 0.5 1 d . . P X 2
O237 O 0.4253(13) 0.3891(13) 0.4387(10) 0.175(11) Uiso 0.5 1 d . . P Y 2
O106 O 0.3106(11) 0.3519(11) 0.4278(9) 0.172(10) Uiso 0.5 1 d . . P Z 2
O87 O 0.6347(18) 0.7678(17) 0.2449(17) 0.239(18) Uiso 0.5 1 d . . P V 2
N1I N 0.5215(7) 0.5207(7) 0.2601(7) 0.085(5) Uani 0.5 1 d D U P A 1
O1I O 0.5179(11) 0.5078(11) 0.2218(7) 0.193(11) Uani 0.5 1 d D U P A 1
O2I O 0.5584(6) 0.5334(5) 0.2761(5) 0.078(4) Uani 0.5 1 d D U P A 1
O3I O 0.4792(7) 0.5190(8) 0.2763(9) 0.164(10) Uani 0.5 1 d D U P A 1
N1O N 0.1893(10) 0.3926(13) 0.4256(10) 0.182(14) Uiso 0.504(5) 1 d D . P B 1
O1O O 0.2298(7) 0.4053(7) 0.4085(6) 0.100(6) Uiso 0.504(5) 1 d D . P B 1
O2O O 0.1533(7) 0.4158(7) 0.4327(6) 0.097(6) Uiso 0.504(5) 1 d D . P B 1
O3O O 0.2009(15) 0.3710(16) 0.4551(12) 0.260(19) Uiso 0.504(5) 1 d D . P B 1
O94 O 1.1296(12) 0.4305(13) 0.1610(10) 0.168(11) Uiso 0.504(5) 1 d . . P B 1
O91 O 0.9456(8) 0.2208(8) 0.3269(7) 0.111(6) Uiso 0.504(5) 1 d . . P B 1
O125 O 0.9078(14) 0.2689(13) -0.0120(11) 0.206(13) Uiso 0.504(5) 1 d . . P B 1
N1S N 1.1064(9) 0.4572(9) 0.1839(8) 0.125(9) Uiso 0.504(5) 1 d D . P B 2
O1S O 1.0925(6) 0.4929(6) 0.2049(5) 0.083(5) Uiso 0.504(5) 1 d D . P B 2
O2S O 1.1543(11) 0.4642(15) 0.1784(14) 0.242(18) Uiso 0.504(5) 1 d D . P B 2
O3S O 1.0756(9) 0.4107(8) 0.1749(8) 0.147(9) Uiso 0.504(5) 1 d D . P B 2
O4O O 0.1969(11) 0.3629(11) 0.4895(9) 0.161(10) Uiso 0.504(5) 1 d . . P B 2
N1T N 0.9717(10) 0.2709(11) 0.0200(8) 0.128(9) Uiso 0.504(5) 1 d D . P B 2
O1T O 0.9769(9) 0.2444(9) -0.0123(7) 0.142(8) Uiso 0.504(5) 1 d D . P B 2
O2T O 1.0074(11) 0.2839(13) 0.0491(9) 0.203(13) Uiso 0.504(5) 1 d D . P B 2
O3T O 0.9349(8) 0.2862(8) 0.0316(7) 0.122(7) Uiso 0.504(5) 1 d D . P B 2
O126 O 0.8580(9) 0.2631(9) -0.0393(8) 0.136(8) Uiso 0.504(5) 1 d . . P B 2
O252 O 0.9176(14) 0.2045(13) 0.3003(12) 0.199(13) Uiso 0.504(5) 1 d . . P B 2
O281 O 0.1531(10) 0.3904(11) 0.4503(9) 0.146(9) Uiso 0.504(5) 1 d . . P B 2
N1M N 0.7605(15) 0.4631(13) -0.0165(10) 0.290(17) Uani 0.738(8) 1 d D U P C 1
O1M O 0.7528(9) 0.4797(11) 0.0210(10) 0.311(16) Uani 0.738(8) 1 d D U P C 1
O2M O 0.7515(14) 0.4883(9) -0.0432(11) 0.353(18) Uani 0.738(8) 1 d D U P C 1
O3M O 0.7744(8) 0.4223(10) -0.0223(9) 0.220(11) Uani 0.738(8) 1 d D U P C 1
O261 O 0.7752(8) 0.3852(19) 0.0447(9) 0.35(3) Uani 0.738(8) 1 d . . P C 1
N1U N 0.7114(7) 0.1052(8) 0.0963(6) 0.134(7) Uani 0.738(8) 1 d D U P C 1
O1U O 0.7130(7) 0.1263(9) 0.0657(6) 0.202(9) Uani 0.738(8) 1 d D U P C 1
O2U O 0.7161(8) 0.0634(8) 0.0964(9) 0.222(11) Uani 0.738(8) 1 d D U P C 1
O3U O 0.7011(5) 0.1327(6) 0.1284(5) 0.128(5) Uani 0.738(8) 1 d D U P C 1
N1Z N 0.8262(11) -0.0564(11) 0.2396(9) 0.264(16) Uani 0.738(8) 1 d D U P C 1
O1Z O 0.7955(9) -0.0976(9) 0.2492(11) 0.300(16) Uani 0.738(8) 1 d D U P C 1
O2Z O 0.8465(7) -0.0175(8) 0.2676(8) 0.210(11) Uani 0.738(8) 1 d D U P C 1
O3Z O 0.8329(17) -0.0602(18) 0.2004(10) 0.42(2) Uani 0.738(8) 1 d D U P C 1
O256 O 0.4420(12) -0.1070(11) 0.3431(14) 0.37(2) Uani 0.738(8) 1 d . . P C 1
O268 O 0.716(6) 0.035(6) 0.041(5) 0.24(6) Uiso 0.131(4) 1 d . . P C 2
O4L O 0.7779(17) 0.415(2) 0.0189(17) 0.133(18) Uani 0.262(8) 1 d . . P C 2
N1V N 0.5807(12) -0.0049(13) 0.3811(12) 0.212(16) Uani 0.509(12) 1 d D U P D 1
O1V O 0.5438(10) -0.0398(11) 0.3906(9) 0.169(11) Uani 0.509(12) 1 d D U P D 1
O2V O 0.6167(13) -0.0147(15) 0.3591(11) 0.225(15) Uani 0.509(12) 1 d D U P D 1
O3V O 0.5925(13) 0.0437(12) 0.3993(11) 0.215(15) Uani 0.509(12) 1 d D U P D 1
O258 O 1.0743(6) 0.9088(7) 0.5264(5) 0.069(5) Uani 0.509(12) 1 d . . P D 1
N1V' N 0.6583(11) 0.0558(11) 0.3749(10) 0.170(12) Uani 0.491(12) 1 d D U P D 2
O1V' O 0.7010(7) 0.0880(9) 0.3708(7) 0.128(8) Uani 0.491(12) 1 d D U P D 2
O2V' O 0.6443(13) 0.0080(11) 0.3544(10) 0.170(11) Uani 0.491(12) 1 d D U P D 2
O3V' O 0.6274(10) 0.0719(11) 0.3976(8) 0.153(10) Uani 0.491(12) 1 d D U P D 2
O259 O 1.0508(8) 0.8694(10) 0.5257(6) 0.109(8) Uani 0.491(12) 1 d . . P D 2
O160 O 0.913(2) 0.1285(11) 0.1262(13) 0.40(5) Uani 0.62(4) 1 d . . P E 1
O242 O 0.977(3) 0.106(4) 0.080(2) 0.41(9) Uani 0.38(4) 1 d . . P E 2
O203 O 0.0174(17) 0.1985(12) 0.2071(9) 0.39(3) Uani 0.718(19) 1 d . . P F 1
O127 O 1.2980(9) 0.9222(12) 0.3090(9) 0.239(14) Uani 0.718(19) 1 d . . P F 1
O2 O 0.1482(7) 0.2935(8) 0.1727(4) 0.167(9) Uani 0.718(19) 1 d . . P F 1
O201 O 0.096(3) 0.226(3) 0.182(3) 0.27(4) Uiso 0.282(19) 1 d . . P F 2
O288 O 1.2966(17) 0.8595(18) 0.3237(14) 0.145(18) Uiso 0.282(19) 1 d . . P F 2
O192 O 0.5677(18) -0.1461(18) 0.4377(15) 0.172(19) Uiso 0.315(18) 1 d . . P G 1
O109 O 0.5815(13) -0.1256(12) 0.3613(10) 0.25(2) Uani 0.63(4) 1 d . . P G 1
O209 O 0.5545(15) -0.1400(15) 0.3975(14) 0.069(14) Uiso 0.185(18) 1 d . . P G 2
O56 O 0.6637(15) 0.7237(10) 0.4557(6) 0.153(12) Uani 0.68(7) 1 d . . P H 1
O156 O 0.696(3) 0.7213(15) 0.4592(12) 0.105(19) Uiso 0.32(7) 1 d . . P H 2
NA1 N 0.4636(8) 0.4884(8) 0.4680(7) 0.097(6) Uani 0.5 1 d D U P I -1
OA1 O 0.4930(9) 0.4635(9) 0.4799(7) 0.133(7) Uani 0.5 1 d D U P I -1
OA2 O 0.4637(8) 0.5308(7) 0.4860(6) 0.109(6) Uani 0.5 1 d D U P I -1
OA3 O 0.4331(7) 0.4681(8) 0.4381(5) 0.113(6) Uani 0.5 1 d D U P I -1
O100 O 0.3444(9) 0.1623(9) 0.6498(14) 0.25(3) Uani 0.49(2) 1 d . . P J 1
O284 O 0.3794(8) 0.2255(8) 0.7165(9) 0.135(12) Uani 0.51(2) 1 d . . P J 2
O211 O 1.1871(13) 0.9239(12) 0.2626(10) 0.047(8) Uiso 0.186(3) 1 d . . P K 1
O271 O 1.1429(16) 0.9113(17) 0.2423(14) 0.070(11) Uiso 0.186(3) 1 d . . P K 1
O282 O 1.2289(19) 0.9255(19) 0.2695(17) 0.039(12) Uiso 0.110(3) 1 d . . P L 2
O270 O 1.154(2) 0.863(2) 0.1946(19) 0.047(14) Uiso 0.110(3) 1 d . . P L 2
O240 O 1.1446(15) 0.8857(8) 0.2133(9) 0.28(2) Uani 0.705(3) 1 d . . P M 3
O287 O 1.2409(9) 0.9084(6) 0.2326(6) 0.165(8) Uani 0.705(3) 1 d . . P M 3
N1QN N 1.2331(15) 0.8492(11) 0.1264(13) 0.131(13) Uani 0.394(19) 1 d D U P N 1
O1QN O 1.1972(10) 0.8561(9) 0.1048(7) 0.079(7) Uani 0.394(19) 1 d D U P N 1
O2QN O 1.2395(17) 0.8069(12) 0.1300(17) 0.153(19) Uani 0.394(19) 1 d D U P N 1
O3QN O 1.2631(11) 0.8902(10) 0.1479(11) 0.152(14) Uani 0.394(19) 1 d D U P N 1
N1PN N 1.1990(13) 0.828(2) 0.1253(14) 0.266(18) Uani 0.606(19) 1 d D U P N 2
O1PN O 1.1952(18) 0.841(2) 0.0898(13) 0.37(3) Uani 0.606(19) 1 d D U P N 2
O2PN O 1.2398(12) 0.8221(13) 0.1398(9) 0.175(13) Uani 0.606(19) 1 d D U P N 2
O3PN O 1.1573(12) 0.8137(18) 0.1428(14) 0.318(19) Uani 0.606(19) 1 d D U P N 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C2X C1X H1XA 120.0 . .
C2X C1X H1XB 120.0 . .
H1XA C1X H1XB 120.0 . .
C1X C2X C3X 125(2) . .
C1X C2X H2X 117.7 . .
C3X C2X H2X 117.7 . .
C4X C3X CX3 120.7(18) . .
C4X C3X C2X 103.9(16) . .
CX3 C3X C2X 109.8(17) . .
C4X C3X O3X 99.9(14) . .
CX3 C3X O3X 111.8(16) . .
C2X C3X O3X 110.2(14) . .
C5X C4X C3X 121.3(18) . .
C5X C4X H4XA 107.0 . .
C3X C4X H4XA 107.0 . .
C5X C4X H4XB 107.0 . .
C3X C4X H4XB 107.0 . .
H4XA C4X H4XB 106.7 . .
C4X C5X C6X 117.6(16) . .
C4X C5X H5XA 107.9 . .
C6X C5X H5XA 107.9 . .
C4X C5X H5XB 107.9 . .
C6X C5X H5XB 107.9 . .
H5XA C5X H5XB 107.2 . .
C7X C6X C5X 136(2) . .
C7X C6X H6X 111.9 . .
C5X C6X H6X 111.9 . .
C6X C7X C8X 125.4(16) . .
C6X C7X CX7 120.9(16) . .
C8X C7X CX7 113.4(15) . .
C9X C8X C7X 119.1(12) . .
C9X C8X H8XA 107.6 . .
C7X C8X H8XA 107.6 . .
C9X C8X H8XB 107.6 . .
C7X C8X H8XB 107.6 . .
H8XA C8X H8XB 107.0 . .
C10X C9X C8X 112.7(12) . .
C10X C9X H9XA 109.1 . .
C8X C9X H9XA 109.1 . .
C10X C9X H9XB 109.1 . .
C8X C9X H9XB 109.1 . .
H9XA C9X H9XB 107.8 . .
C11X C10X C9X 131.9(17) . .
C11X C10X H10X 114.0 . .
C9X C10X H10X 114.0 . .
C10X C11X C12X 126.8(17) . .
C10X C11X CX11 123.1(15) . .
C12X C11X CX11 110.1(14) . .
C13X C12X C11X 116.7(14) . .
C13X C12X H12A 108.1 . .
C11X C12X H12A 108.1 . .
C13X C12X H12B 108.1 . .
C11X C12X H12B 108.1 . .
H12A C12X H12B 107.3 . .
C12X C13X C14X 105.6(15) . .
C12X C13X H13A 110.6 . .
C14X C13X H13A 110.6 . .
C12X C13X H13B 110.6 . .
C14X C13X H13B 110.6 . .
H13A C13X H13B 108.8 . .
C15X C14X C13X 119.6(18) . .
C15X C14X H14X 120.2 . .
C13X C14X H14X 120.2 . .
C14X C15X CX15 128.0(18) . .
C14X C15X C16X 122.7(18) . .
CX15 C15X C16X 109.3(15) . .
C15X C16X H16A 109.5 . .
C15X C16X H16B 109.5 . .
H16A C16X H16B 109.5 . .
C15X C16X H16C 109.5 . .
H16A C16X H16C 109.5 . .
H16B C16X H16C 109.5 . .
O17X C17X O3X 132(2) . .
O17X C17X C18X 118.0(18) . .
O3X C17X C18X 110.5(15) . .
C18X C20X H20A 109.5 . .
C18X C20X H20B 109.5 . .
H20A C20X H20B 109.5 . .
C18X C20X H20C 109.5 . .
H20A C20X H20C 109.5 . .
H20B C20X H20C 109.5 . .
C20X C18X C19X 112.2(16) . .
C20X C18X C17X 101.4(17) . .
C19X C18X C17X 111.6(16) . .
C20X C18X H18X 110.5 . .
C19X C18X H18X 110.5 . .
C17X C18X H18X 110.5 . .
C18X C19X H19A 109.5 . .
C18X C19X H19B 109.5 . .
H19A C19X H19B 109.5 . .
C18X C19X H19C 109.5 . .
H19A C19X H19C 109.5 . .
H19B C19X H19C 109.5 . .
C3X CX3 HX3A 109.5 . .
C3X CX3 HX3B 109.5 . .
HX3A CX3 HX3B 109.5 . .
C3X CX3 HX3C 109.5 . .
HX3A CX3 HX3C 109.5 . .
HX3B CX3 HX3C 109.5 . .
C7X CX7 HX7A 109.5 . .
C7X CX7 HX7B 109.5 . .
HX7A CX7 HX7B 109.5 . .
C7X CX7 HX7C 109.5 . .
HX7A CX7 HX7C 109.5 . .
HX7B CX7 HX7C 109.5 . .
C11X CX11 HX1A 109.5 . .
C11X CX11 HX1B 109.5 . .
HX1A CX11 HX1B 109.5 . .
C11X CX11 HX1C 109.5 . .
HX1A CX11 HX1C 109.5 . .
HX1B CX11 HX1C 109.5 . .
C15X CX15 HX1D 109.5 . .
C15X CX15 HX1E 109.5 . .
HX1D CX15 HX1E 109.5 . .
C15X CX15 HX1F 109.5 . .
HX1D CX15 HX1F 109.5 . .
HX1E CX15 HX1F 109.5 . .
C17X O3X C3X 119.8(14) . .
C2P C1P H1PA 120.0 . .
C2P C1P H1PB 120.0 . .
H1PA C1P H1PB 120.0 . .
C1P C2P C3P 132(3) . .
C1P C2P H2P 114.2 . .
C3P C2P H2P 114.2 . .
C2P C3P O3P 112.7(18) . .
C2P C3P C4P 111.1(19) . .
O3P C3P C4P 104.6(17) . .
C2P C3P CP3 114(2) . .
O3P C3P CP3 103.4(19) . .
C4P C3P CP3 110(2) . .
C5P C4P C3P 117.2(19) . .
C5P C4P H4PA 108.0 . .
C3P C4P H4PA 108.0 . .
C5P C4P H4PB 108.0 . .
C3P C4P H4PB 108.0 . .
H4PA C4P H4PB 107.2 . .
C6P C5P C4P 114.0(17) . .
C6P C5P H5PA 108.7 . .
C4P C5P H5PA 108.7 . .
C6P C5P H5PB 108.8 . .
C4P C5P H5PB 108.8 . .
H5PA C5P H5PB 107.6 . .
C7P C6P C5P 137(2) . .
C7P C6P H6P 111.6 . .
C5P C6P H6P 111.6 . .
C6P C7P C8P 128(2) . .
C6P C7P CP7 119.1(19) . .
C8P C7P CP7 112.8(19) . .
C9P C8P C7P 119.7(17) . .
C9P C8P H8PA 107.4 . .
C7P C8P H8PA 107.4 . .
C9P C8P H8PB 107.4 . .
C7P C8P H8PB 107.4 . .
H8PA C8P H8PB 106.9 . .
C8P C9P C10P 116.8(17) . .
C8P C9P H9PA 108.1 . .
C10P C9P H9PA 108.1 . .
C8P C9P H9PB 108.1 . .
C10P C9P H9PB 108.1 . .
H9PA C9P H9PB 107.3 . .
C11P C10P C9P 131(3) . .
C11P C10P H10P 114.3 . .
C9P C10P H10P 114.3 . .
C10P C11P C12P 130(3) . .
C10P C11P CP11 120(2) . .
C12P C11P CP11 110(2) . .
C11P C12P C13P 117(2) . .
C11P C12P H12C 108.0 . .
C13P C12P H12C 108.0 . .
C11P C12P H12D 108.0 . .
C13P C12P H12D 108.0 . .
H12C C12P H12D 107.3 . .
C12P C13P C14P 109(2) . .
C12P C13P H13C 109.8 . .
C14P C13P H13C 109.8 . .
C12P C13P H13D 109.8 . .
C14P C13P H13D 109.8 . .
H13C C13P H13D 108.3 . .
C15P C14P C13P 125(3) . .
C15P C14P H14P 117.4 . .
C13P C14P H14P 117.4 . .
C14P C15P CP15 124(3) . .
C14P C15P C16P 132(3) . .
CP15 C15P C16P 104(2) . .
C15P C16P H16D 109.5 . .
C15P C16P H16E 109.5 . .
H16D C16P H16E 109.5 . .
C15P C16P H16F 109.5 . .
H16D C16P H16F 109.5 . .
H16E C16P H16F 109.5 . .
O17P C17P O3P 138(3) . .
O17P C17P C18P 115(2) . .
O3P C17P C18P 106.8(19) . .
C20P C18P C19P 105(2) . .
C20P C18P C17P 117(3) . .
C19P C18P C17P 111(2) . .
C20P C18P H18P 107.7 . .
C19P C18P H18P 107.6 . .
C17P C18P H18P 107.6 . .
C18P C19P H19D 109.5 . .
C18P C19P H19E 109.5 . .
H19D C19P H19E 109.5 . .
C18P C19P H19F 109.5 . .
H19D C19P H19F 109.5 . .
H19E C19P H19F 109.5 . .
C18P C20P H20D 109.5 . .
C18P C20P H20E 109.5 . .
H20D C20P H20E 109.5 . .
C18P C20P H20F 109.5 . .
H20D C20P H20F 109.5 . .
H20E C20P H20F 109.5 . .
C3P CP3 HP3A 109.5 . .
C3P CP3 HP3B 109.5 . .
HP3A CP3 HP3B 109.5 . .
C3P CP3 HP3C 109.5 . .
HP3A CP3 HP3C 109.5 . .
HP3B CP3 HP3C 109.5 . .
C7P CP7 HP7A 109.5 . .
C7P CP7 HP7B 109.5 . .
HP7A CP7 HP7B 109.5 . .
C7P CP7 HP7C 109.5 . .
HP7A CP7 HP7C 109.5 . .
HP7B CP7 HP7C 109.5 . .
C11P CP11 HP1A 109.5 . .
C11P CP11 HP1B 109.5 . .
HP1A CP11 HP1B 109.5 . .
C11P CP11 HP1C 109.5 . .
HP1A CP11 HP1C 109.5 . .
HP1B CP11 HP1C 109.5 . .
C15P CP15 HP1D 109.5 . .
C15P CP15 HP1E 109.5 . .
HP1D CP15 HP1E 109.5 . .
C15P CP15 HP1F 109.5 . .
HP1D CP15 HP1F 109.5 . .
HP1E CP15 HP1F 109.5 . .
C17P O3P C3P 115.9(19) . .
C2Q C1Q H1QA 120.0 . .
C2Q C1Q H1QB 120.0 . .
H1QA C1Q H1QB 120.0 . .
C1Q C2Q C3Q 123(3) . .
C1Q C2Q H2Q 118.6 . .
C3Q C2Q H2Q 118.6 . .
C2Q C3Q C4Q 110(2) . .
C2Q C3Q CQ3 109(2) . .
C4Q C3Q CQ3 112(2) . .
C2Q C3Q O3Q 108(2) . .
C4Q C3Q O3Q 112(2) . .
CQ3 C3Q O3Q 106(2) . .
C5Q C4Q C3Q 109(2) . .
C5Q C4Q H4QA 109.8 . .
C3Q C4Q H4QA 109.8 . .
C5Q C4Q H4QB 109.8 . .
C3Q C4Q H4QB 109.8 . .
H4QA C4Q H4QB 108.2 . .
C6Q C5Q C4Q 112(3) . .
C6Q C5Q H5QA 109.1 . .
C4Q C5Q H5QA 109.1 . .
C6Q C5Q H5QB 109.1 . .
C4Q C5Q H5QB 109.1 . .
H5QA C5Q H5QB 107.9 . .
C7Q C6Q C5Q 132(3) . .
C7Q C6Q H6Q 114.2 . .
C5Q C6Q H6Q 114.2 . .
C6Q C7Q CQ7 125(3) . .
C6Q C7Q C8Q 121(3) . .
CQ7 C7Q C8Q 113(2) . .
C9Q C8Q C7Q 112(2) . .
C9Q C8Q H8QA 109.2 . .
C7Q C8Q H8QA 109.2 . .
C9Q C8Q H8QB 109.2 . .
C7Q C8Q H8QB 109.2 . .
H8QA C8Q H8QB 107.9 . .
C8Q C9Q C10Q 121(3) . .
C8Q C9Q H9QA 107.0 . .
C10Q C9Q H9QA 107.0 . .
C8Q C9Q H9QB 107.0 . .
C10Q C9Q H9QB 107.0 . .
H9QA C9Q H9QB 106.7 . .
C11Q C10Q C9Q 126(3) . .
C11Q C10Q H10Q 116.9 . .
C9Q C10Q H10Q 116.9 . .
C10Q C11Q C12Q 127(3) . .
C10Q C11Q CQ11 122(2) . .
C12Q C11Q CQ11 112(2) . .
C13Q C12Q C11Q 119(3) . .
C13Q C12Q H12E 107.5 . .
C11Q C12Q H12E 107.5 . .
C13Q C12Q H12F 107.5 . .
C11Q C12Q H12F 107.5 . .
H12E C12Q H12F 107.0 . .
C12Q C13Q C14Q 124(3) . .
C12Q C13Q H13E 106.3 . .
C14Q C13Q H13E 106.3 . .
C12Q C13Q H13F 106.3 . .
C14Q C13Q H13F 106.3 . .
H13E C13Q H13F 106.4 . .
C15Q C14Q C13Q 129(4) . .
C15Q C14Q H14Q 115.6 . .
C13Q C14Q H14Q 115.6 . .
C14Q C15Q C16Q 121(3) . .
C14Q C15Q CQ15 127(3) . .
C16Q C15Q CQ15 112(2) . .
C15Q C16Q H16G 109.5 . .
C15Q C16Q H16H 109.5 . .
H16G C16Q H16H 109.5 . .
C15Q C16Q H16I 109.5 . .
H16G C16Q H16I 109.5 . .
H16H C16Q H16I 109.5 . .
O17Q C17Q O3Q 136(5) . .
O17Q C17Q C18Q 109(3) . .
O3Q C17Q C18Q 115(3) . .
C20Q C18Q C19Q 110(2) . .
C20Q C18Q C17Q 119(4) . .
C19Q C18Q C17Q 119(4) . .
C20Q C18Q H18Q 101.6 . .
C19Q C18Q H18Q 101.7 . .
C17Q C18Q H18Q 101.6 . .
C18Q C19Q H19G 109.5 . .
C18Q C19Q H19H 109.5 . .
H19G C19Q H19H 109.5 . .
C18Q C19Q H19I 109.5 . .
H19G C19Q H19I 109.5 . .
H19H C19Q H19I 109.5 . .
C18Q C20Q H20G 109.5 . .
C18Q C20Q H20H 109.4 . .
H20G C20Q H20H 109.5 . .
C18Q C20Q H20I 109.5 . .
H20G C20Q H20I 109.5 . .
H20H C20Q H20I 109.5 . .
C3Q CQ3 HQ3A 109.5 . .
C3Q CQ3 HQ3B 109.5 . .
HQ3A CQ3 HQ3B 109.5 . .
C3Q CQ3 HQ3C 109.5 . .
HQ3A CQ3 HQ3C 109.5 . .
HQ3B CQ3 HQ3C 109.5 . .
C7Q CQ7 HQ7A 109.5 . .
C7Q CQ7 HQ7B 109.5 . .
HQ7A CQ7 HQ7B 109.5 . .
C7Q CQ7 HQ7C 109.5 . .
HQ7A CQ7 HQ7C 109.5 . .
HQ7B CQ7 HQ7C 109.5 . .
C11Q CQ11 HQ1A 109.5 . .
C11Q CQ11 HQ1B 109.5 . .
HQ1A CQ11 HQ1B 109.5 . .
C11Q CQ11 HQ1C 109.5 . .
HQ1A CQ11 HQ1C 109.5 . .
HQ1B CQ11 HQ1C 109.5 . .
C15Q CQ15 HQ1D 109.5 . .
C15Q CQ15 HQ1E 109.5 . .
HQ1D CQ15 HQ1E 109.5 . .
C15Q CQ15 HQ1F 109.5 . .
HQ1D CQ15 HQ1F 109.5 . .
HQ1E CQ15 HQ1F 109.5 . .
C17Q O3Q C3Q 113(2) . .
N33 Pd01 N37 87.7(3) . .
N33 Pd01 N68 92.6(3) . .
N37 Pd01 N68 179.1(3) . .
N33 Pd01 N67 178.7(3) . .
N37 Pd01 N67 93.6(3) . .
N68 Pd01 N67 86.2(4) . .
N55 Pd0A N19 178.0(5) . .
N55 Pd0A N9 95.3(4) . .
N19 Pd0A N9 86.3(3) . .
N55 Pd0A N56 85.0(4) . .
N19 Pd0A N56 93.4(4) . .
N9 Pd0A N56 179.1(4) . .
N14 Pd1B N051 95.8(5) . .
N14 Pd1B N21 86.1(4) . .
N051 Pd1B N21 177.6(6) . .
N14 Pd1B N052 172.8(6) . .
N051 Pd1B N052 84.8(5) . .
N21 Pd1B N052 93.2(5) . .
CA51 N051 CA52 111.2(13) . .
CA51 N051 CA53 112.3(13) . .
CA52 N051 CA53 106.8(11) . .
CA51 N051 Pd1B 110.5(8) . .
CA52 N051 Pd1B 110.0(9) . .
CA53 N051 Pd1B 105.8(8) . .
CA54 N052 CA56 106.8(12) . .
CA54 N052 CA55 110.4(12) . .
CA56 N052 CA55 105.1(13) . .
CA54 N052 Pd1B 108.4(9) . .
CA56 N052 Pd1B 117.2(9) . .
CA55 N052 Pd1B 109.0(11) . .
N051 CA51 HA5A 109.5 . .
N051 CA51 HA5B 109.5 . .
HA5A CA51 HA5B 109.5 . .
N051 CA51 HA5C 109.5 . .
HA5A CA51 HA5C 109.5 . .
HA5B CA51 HA5C 109.5 . .
N051 CA52 HA5D 109.5 . .
N051 CA52 HA5E 109.5 . .
HA5D CA52 HA5E 109.5 . .
N051 CA52 HA5F 109.5 . .
HA5D CA52 HA5F 109.5 . .
HA5E CA52 HA5F 109.5 . .
N051 CA53 CA54 110.6(11) . .
N051 CA53 HA5G 109.5 . .
CA54 CA53 HA5G 109.5 . .
N051 CA53 HA5H 109.5 . .
CA54 CA53 HA5H 109.5 . .
HA5G CA53 HA5H 108.1 . .
N052 CA54 CA53 106.3(12) . .
N052 CA54 HA5I 110.5 . .
CA53 CA54 HA5I 110.5 . .
N052 CA54 HA5J 110.5 . .
CA53 CA54 HA5J 110.5 . .
HA5I CA54 HA5J 108.7 . .
N052 CA55 HA5K 109.5 . .
N052 CA55 HA5L 109.5 . .
HA5K CA55 HA5L 109.5 . .
N052 CA55 HA5M 109.5 . .
HA5K CA55 HA5M 109.5 . .
HA5L CA55 HA5M 109.5 . .
N052 CA56 HA5N 109.5 . .
N052 CA56 HA5O 109.5 . .
HA5N CA56 HA5O 109.5 . .
N052 CA56 HA5P 109.5 . .
HA5N CA56 HA5P 109.5 . .
HA5O CA56 HA5P 109.5 . .
C156 Pd0B N52 43.6(13) . .
C156 Pd0B N51 79(3) . .
N52 Pd0B N51 83.2(18) . .
C156 Pd0B N21 102.5(19) . .
N52 Pd0B N21 100.0(14) . .
N51 Pd0B N21 176.6(16) . .
C156 Pd0B N14 152.7(18) . .
N52 Pd0B N14 163(2) . .
N51 Pd0B N14 96.3(16) . .
N21 Pd0B N14 80.8(7) . .
C152 N51 C151 111(3) . .
C152 N51 C153 108(3) . .
C151 N51 C153 108(3) . .
C152 N51 Pd0B 109(4) . .
C151 N51 Pd0B 110(3) . .
C153 N51 Pd0B 111(2) . .
C155 N52 C156 116(3) . .
C155 N52 C154 115(3) . .
C156 N52 C154 110(3) . .
C155 N52 Pd0B 129(5) . .
C156 N52 Pd0B 66(4) . .
C154 N52 Pd0B 110(3) . .
N51 C151 H15A 109.5 . .
N51 C151 H15B 109.5 . .
H15A C151 H15B 109.5 . .
N51 C151 H15C 109.5 . .
H15A C151 H15C 109.5 . .
H15B C151 H15C 109.5 . .
N51 C152 H15D 109.5 . .
N51 C152 H15E 109.5 . .
H15D C152 H15E 109.5 . .
N51 C152 H15F 109.5 . .
H15D C152 H15F 109.5 . .
H15E C152 H15F 109.5 . .
C154 C153 N51 111(3) . .
C154 C153 H15G 109.5 . .
N51 C153 H15G 109.5 . .
C154 C153 H15H 109.6 . .
N51 C153 H15H 109.5 . .
H15G C153 H15H 108.1 . .
N52 C154 C153 108(2) . .
N52 C154 H15I 110.1 . .
C153 C154 H15I 110.2 . .
N52 C154 H15J 110.1 . .
C153 C154 H15J 110.1 . .
H15I C154 H15J 108.5 . .
N52 C155 H15K 109.4 . .
N52 C155 H15L 109.5 . .
H15K C155 H15L 109.5 . .
N52 C155 H15M 109.4 . .
H15K C155 H15M 109.5 . .
H15L C155 H15M 109.5 . .
N52 C156 Pd0B 70(3) . .
N52 C156 H15N 109.5 . .
Pd0B C156 H15N 68.4 . .
N52 C156 H15O 109.5 . .
Pd0B C156 H15O 73.2 . .
H15N C156 H15O 109.5 . .
N52 C156 H15P 109.5 . .
Pd0B C156 H15P 177.2 . .
H15N C156 H15P 109.5 . .
H15O C156 H15P 109.5 . .
N7 Pd0C N58 101.2(7) . .
N7 Pd0C N57 171.1(8) . .
N58 Pd0C N57 87.5(9) . .
N7 Pd0C N13 85.2(4) . .
N58 Pd0C N13 173.1(6) . .
N57 Pd0C N13 86.2(7) . .
C170 N57 C169 110(2) . .
C170 N57 C171 110(2) . .
C169 N57 C171 106.5(18) . .
C170 N57 Pd0C 108(2) . .
C169 N57 Pd0C 118(2) . .
C171 N57 Pd0C 104.2(15) . .
C173 N58 C174 108.8(18) . .
C173 N58 C172 113.2(17) . .
C174 N58 C172 112.7(17) . .
C173 N58 Pd0C 106.5(12) . .
C174 N58 Pd0C 109.1(14) . .
C172 N58 Pd0C 106.3(13) . .
N57 C169 H16J 109.5 . .
N57 C169 H16K 109.5 . .
H16J C169 H16K 109.5 . .
N57 C169 H16L 109.5 . .
H16J C169 H16L 109.5 . .
H16K C169 H16L 109.5 . .
N57 C170 H17A 109.5 . .
N57 C170 H17B 109.5 . .
H17A C170 H17B 109.5 . .
N57 C170 H17C 109.5 . .
H17A C170 H17C 109.5 . .
H17B C170 H17C 109.5 . .
N57 C171 C172 108.5(19) . .
N57 C171 H17D 110.0 . .
C172 C171 H17D 110.0 . .
N57 C171 H17E 110.0 . .
C172 C171 H17E 110.0 . .
H17D C171 H17E 108.4 . .
N58 C172 C171 107.9(18) . .
N58 C172 H17F 110.1 . .
C171 C172 H17F 110.1 . .
N58 C172 H17G 110.1 . .
C171 C172 H17G 110.1 . .
H17F C172 H17G 108.4 . .
N58 C173 H17H 109.5 . .
N58 C173 H17I 109.5 . .
H17H C173 H17I 109.5 . .
N58 C173 H17J 109.5 . .
H17H C173 H17J 109.5 . .
H17I C173 H17J 109.5 . .
N58 C174 H17K 109.5 . .
N58 C174 H17L 109.5 . .
H17K C174 H17L 109.5 . .
N58 C174 H17M 109.5 . .
H17K C174 H17M 109.5 . .
H17L C174 H17M 109.5 . .
N7 Pd1C C19 30.1(7) . .
N7 Pd1C C23 23.3(7) . .
C19 Pd1C C23 53.0(6) . .
N13 Pd2C NB57 105.2(13) . .
N13 Pd2C NB58 167.5(11) . .
NB57 Pd2C NB58 84.9(15) . .
N13 Pd2C N7 86.6(5) . .
NB57 Pd2C N7 167.6(15) . .
NB58 Pd2C N7 83.8(10) . .
CB70 NB57 CB71 113(3) . .
CB70 NB57 CB69 112(3) . .
CB71 NB57 CB69 108(3) . .
CB70 NB57 Pd2C 113(4) . .
CB71 NB57 Pd2C 107(3) . .
CB69 NB57 Pd2C 104(4) . .
CB72 NB58 CB73 110(2) . .
CB72 NB58 CB74 100(2) . .
CB73 NB58 CB74 101(3) . .
CB72 NB58 Pd2C 106(2) . .
CB73 NB58 Pd2C 123(2) . .
CB74 NB58 Pd2C 115(3) . .
NB57 CB69 HB6A 109.5 . .
NB57 CB69 HB6B 109.5 . .
HB6A CB69 HB6B 109.5 . .
NB57 CB69 HB6C 109.5 . .
HB6A CB69 HB6C 109.5 . .
HB6B CB69 HB6C 109.5 . .
NB57 CB70 HB7A 109.5 . .
NB57 CB70 HB7B 109.5 . .
HB7A CB70 HB7B 109.5 . .
NB57 CB70 HB7C 109.5 . .
HB7A CB70 HB7C 109.5 . .
HB7B CB70 HB7C 109.5 . .
NB57 CB71 CB72 106(2) . .
NB57 CB71 HB7D 110.6 . .
CB72 CB71 HB7D 110.6 . .
NB57 CB71 HB7E 110.6 . .
CB72 CB71 HB7E 110.6 . .
HB7D CB71 HB7E 108.7 . .
NB58 CB72 CB71 107(2) . .
NB58 CB72 HB7F 110.3 . .
CB71 CB72 HB7F 110.3 . .
NB58 CB72 HB7G 110.3 . .
CB71 CB72 HB7G 110.3 . .
HB7F CB72 HB7G 108.6 . .
NB58 CB73 HB7H 109.5 . .
NB58 CB73 HB7I 109.5 . .
HB7H CB73 HB7I 109.5 . .
NB58 CB73 HB7J 109.5 . .
HB7H CB73 HB7J 109.5 . .
HB7I CB73 HB7J 109.5 . .
NB58 CB74 HB7K 109.5 . .
NB58 CB74 HB7L 109.5 . .
HB7K CB74 HB7L 109.5 . .
NB58 CB74 HB7M 109.5 . .
HB7K CB74 HB7M 109.5 . .
HB7L CB74 HB7M 109.5 . .
N26 Pd02 N63 94.6(3) . .
N26 Pd02 N45 84.6(3) . .
N63 Pd02 N45 179.2(3) . .
N26 Pd02 N64 177.8(3) . .
N63 Pd02 N64 86.4(3) . .
N45 Pd02 N64 94.4(3) . .
N31 Pd03 N43 87.2(3) . .
N31 Pd03 N69 93.3(3) . .
N43 Pd03 N69 177.3(3) . .
N31 Pd03 N70 179.4(3) . .
N43 Pd03 N70 93.4(3) . .
N69 Pd03 N70 86.1(3) . .
N44 Pd04 N65 178.3(3) . .
N44 Pd04 N39 85.0(3) . .
N65 Pd04 N39 93.9(3) . .
N44 Pd04 N66 94.3(3) . .
N65 Pd04 N66 86.8(3) . .
N39 Pd04 N66 179.2(3) . .
N25 Pd05 N32 86.9(3) . .
N25 Pd05 N71 179.7(3) . .
N32 Pd05 N71 93.4(3) . .
N25 Pd05 N72 93.5(3) . .
N32 Pd05 N72 178.6(3) . .
N71 Pd05 N72 86.2(3) . .
N15 Pd06 N2 85.6(3) . .
N15 Pd06 N50 178.5(3) . .
N2 Pd06 N50 94.7(3) . .
N15 Pd06 N49 93.2(3) . .
N2 Pd06 N49 178.7(3) . .
N50 Pd06 N49 86.5(3) . .
N3 Pd07 N20 84.8(3) . .
N3 Pd07 N54 177.0(3) . .
N20 Pd07 N54 94.6(3) . .
N3 Pd07 N53 95.1(3) . .
N20 Pd07 N53 179.1(3) . .
N54 Pd07 N53 85.4(4) . .
N1 Pd08 N8 86.2(3) . .
N1 Pd08 N60 177.6(4) . .
N8 Pd08 N60 95.8(3) . .
N1 Pd08 N59 92.9(3) . .
N8 Pd08 N59 179.0(4) . .
N60 Pd08 N59 85.1(4) . .
N27 Pd09 N38 85.7(3) . .
N27 Pd09 N61 177.8(4) . .
N38 Pd09 N61 93.9(3) . .
N27 Pd09 N62 94.4(3) . .
N38 Pd09 N62 179.9(4) . .
N61 Pd09 N62 86.0(4) . .
CA64 N55 CA65 111(2) . .
CA64 N55 CA63 113(2) . .
CA65 N55 CA63 108(2) . .
C165 N55 C164 111.6(17) . .
C165 N55 C163 112.0(15) . .
C164 N55 C163 102.7(16) . .
CA64 N55 Pd0A 115(3) . .
C165 N55 Pd0A 108.4(10) . .
CA65 N55 Pd0A 104.1(14) . .
CA63 N55 Pd0A 104(2) . .
C164 N55 Pd0A 110.9(17) . .
C163 N55 Pd0A 111.1(13) . .
C168 N56 C167 112.9(17) . .
CA66 N56 CA68 107(2) . .
CA66 N56 CA67 112.9(17) . .
CA68 N56 CA67 104(2) . .
C168 N56 C166 105.5(14) . .
C167 N56 C166 109.3(14) . .
C168 N56 Pd0A 114.2(13) . .
C167 N56 Pd0A 109.5(14) . .
CA66 N56 Pd0A 110.2(14) . .
CA68 N56 Pd0A 113(3) . .
CA67 N56 Pd0A 109.4(15) . .
C166 N56 Pd0A 105.0(10) . .
N55 C163 H16M 109.5 . .
N55 C163 H16N 109.5 . .
H16M C163 H16N 109.5 . .
N55 C163 H16O 109.5 . .
H16M C163 H16O 109.5 . .
H16N C163 H16O 109.5 . .
N55 C164 H16P 109.5 . .
N55 C164 H16Q 109.5 . .
H16P C164 H16Q 109.5 . .
N55 C164 H16R 109.5 . .
H16P C164 H16R 109.5 . .
H16Q C164 H16R 109.5 . .
N55 C165 C166 106.8(16) . .
N55 C165 H16S 110.4 . .
C166 C165 H16S 110.4 . .
N55 C165 H16T 110.4 . .
C166 C165 H16T 110.4 . .
H16S C165 H16T 108.6 . .
C165 C166 N56 106.6(16) . .
C165 C166 H16U 110.4 . .
N56 C166 H16U 110.4 . .
C165 C166 H16V 110.4 . .
N56 C166 H16V 110.4 . .
H16U C166 H16V 108.6 . .
N56 C167 H16W 109.5 . .
N56 C167 H16X 109.5 . .
H16W C167 H16X 109.5 . .
N56 C167 H16Y 109.5 . .
H16W C167 H16Y 109.5 . .
H16X C167 H16Y 109.5 . .
N56 C168 H16Z 109.5 . .
N56 C168 H110 109.5 . .
H16Z C168 H110 109.5 . .
N56 C168 H111 109.5 . .
H16Z C168 H111 109.5 . .
H110 C168 H111 109.5 . .
N55 CA63 HA6A 109.5 . .
N55 CA63 HA6B 109.5 . .
HA6A CA63 HA6B 109.5 . .
N55 CA63 HA6C 109.5 . .
HA6A CA63 HA6C 109.5 . .
HA6B CA63 HA6C 109.5 . .
N55 CA64 HA6D 109.5 . .
N55 CA64 HA6E 109.5 . .
HA6D CA64 HA6E 109.5 . .
N55 CA64 HA6F 109.5 . .
HA6D CA64 HA6F 109.5 . .
HA6E CA64 HA6F 109.5 . .
CA66 CA65 N55 115(2) . .
CA66 CA65 HA6G 108.6 . .
N55 CA65 HA6G 108.6 . .
CA66 CA65 HA6H 108.6 . .
N55 CA65 HA6H 108.6 . .
HA6G CA65 HA6H 107.6 . .
CA65 CA66 N56 101(2) . .
CA65 CA66 HA6I 111.5 . .
N56 CA66 HA6I 111.5 . .
CA65 CA66 HA6J 111.5 . .
N56 CA66 HA6J 111.5 . .
HA6I CA66 HA6J 109.3 . .
N56 CA67 HA6K 109.5 . .
N56 CA67 HA6L 109.5 . .
HA6K CA67 HA6L 109.5 . .
N56 CA67 HA6M 109.5 . .
HA6K CA67 HA6M 109.5 . .
HA6L CA67 HA6M 109.5 . .
N56 CA68 HA6N 109.5 . .
N56 CA68 HA6O 109.5 . .
HA6N CA68 HA6O 109.5 . .
N56 CA68 HA6P 109.5 . .
HA6N CA68 HA6P 109.5 . .
HA6O CA68 HA6P 109.5 . .
CB12 N71 CB11 108.4(17) . .
C212 N71 C213 115.7(17) . .
CB12 N71 CB13 109.8(13) . .
CB11 N71 CB13 110.1(14) . .
C212 N71 C211 107.6(18) . .
C213 N71 C211 106.9(13) . .
C212 N71 Pd05 112(2) . .
CB12 N71 Pd05 111.5(15) . .
CB11 N71 Pd05 111.4(18) . .
C213 N71 Pd05 105.0(11) . .
CB13 N71 Pd05 105.5(9) . .
C211 N71 Pd05 109.4(16) . .
C215 N72 C216 109(2) . .
CB16 N72 CB15 112.5(18) . .
C215 N72 C214 110.2(15) . .
C216 N72 C214 109.0(15) . .
CB16 N72 CB14 112.7(15) . .
CB15 N72 CB14 105.0(13) . .
CB16 N72 Pd05 113(2) . .
C215 N72 Pd05 115(2) . .
C216 N72 Pd05 109(2) . .
CB15 N72 Pd05 107.6(15) . .
C214 N72 Pd05 104.9(9) . .
CB14 N72 Pd05 105.0(10) . .
N71 C211 H21A 109.5 . .
N71 C211 H21B 109.5 . .
H21A C211 H21B 109.5 . .
N71 C211 H21C 109.5 . .
H21A C211 H21C 109.5 . .
H21B C211 H21C 109.5 . .
N71 C212 H21D 109.5 . .
N71 C212 H21E 109.5 . .
H21D C212 H21E 109.5 . .
N71 C212 H21F 109.5 . .
H21D C212 H21F 109.5 . .
H21E C212 H21F 109.5 . .
C214 C213 N71 108.5(17) . .
C214 C213 H21G 110.0 . .
N71 C213 H21G 110.0 . .
C214 C213 H21H 110.0 . .
N71 C213 H21H 110.0 . .
H21G C213 H21H 108.4 . .
C213 C214 N72 108.2(18) . .
C213 C214 H21I 110.1 . .
N72 C214 H21I 110.1 . .
C213 C214 H21J 110.1 . .
N72 C214 H21J 110.1 . .
H21I C214 H21J 108.4 . .
N72 C215 H21K 109.5 . .
N72 C215 H21L 109.5 . .
H21K C215 H21L 109.5 . .
N72 C215 H21M 109.5 . .
H21K C215 H21M 109.5 . .
H21L C215 H21M 109.5 . .
N72 C216 H21N 109.5 . .
N72 C216 H21O 109.5 . .
H21N C216 H21O 109.5 . .
N72 C216 H21P 109.5 . .
H21N C216 H21P 109.5 . .
H21O C216 H21P 109.5 . .
N71 CB11 HB1A 109.5 . .
N71 CB11 HB1B 109.5 . .
HB1A CB11 HB1B 109.5 . .
N71 CB11 HB1C 109.5 . .
HB1A CB11 HB1C 109.5 . .
HB1B CB11 HB1C 109.5 . .
N71 CB12 HB1D 109.5 . .
N71 CB12 HB1E 109.5 . .
HB1D CB12 HB1E 109.5 . .
N71 CB12 HB1F 109.5 . .
HB1D CB12 HB1F 109.5 . .
HB1E CB12 HB1F 109.5 . .
CB14 CB13 N71 110.3(17) . .
CB14 CB13 HB1G 109.6 . .
N71 CB13 HB1G 109.6 . .
CB14 CB13 HB1H 109.6 . .
N71 CB13 HB1H 109.6 . .
HB1G CB13 HB1H 108.1 . .
CB13 CB14 N72 108.7(16) . .
CB13 CB14 HB1I 110.0 . .
N72 CB14 HB1I 110.0 . .
CB13 CB14 HB1J 110.0 . .
N72 CB14 HB1J 110.0 . .
HB1I CB14 HB1J 108.3 . .
N72 CB15 HB1K 109.5 . .
N72 CB15 HB1L 109.5 . .
HB1K CB15 HB1L 109.5 . .
N72 CB15 HB1M 109.5 . .
HB1K CB15 HB1M 109.5 . .
HB1L CB15 HB1M 109.5 . .
N72 CB16 HB1N 109.5 . .
N72 CB16 HB1O 109.5 . .
HB1N CB16 HB1O 109.5 . .
N72 CB16 HB1P 109.5 . .
HB1N CB16 HB1P 109.5 . .
HB1O CB16 HB1P 109.5 . .
C205 N69 C206 114(2) . .
CB07 N69 CB05 111.2(15) . .
CB07 N69 CB06 110.0(13) . .
CB05 N69 CB06 111.1(14) . .
C205 N69 C207 108.8(17) . .
C206 N69 C207 108.2(17) . .
C205 N69 Pd03 112(2) . .
CB07 N69 Pd03 104.9(9) . .
C206 N69 Pd03 108.8(19) . .
CB05 N69 Pd03 107.5(17) . .
CB06 N69 Pd03 112.0(12) . .
C207 N69 Pd03 104.9(11) . .
CB09 N70 CB10 110.6(15) . .
CB09 N70 CB08 109.5(13) . .
CB10 N70 CB08 112.0(14) . .
C209 N70 C210 107.8(18) . .
C209 N70 C208 111.6(17) . .
C210 N70 C208 106.1(15) . .
C209 N70 Pd03 112.0(19) . .
CB09 N70 Pd03 112.1(11) . .
CB10 N70 Pd03 106.8(15) . .
CB08 N70 Pd03 105.7(8) . .
C210 N70 Pd03 112.9(15) . .
C208 N70 Pd03 106.4(11) . .
N69 C205 H20J 109.5 . .
N69 C205 H20K 109.5 . .
H20J C205 H20K 109.5 . .
N69 C205 H20L 109.5 . .
H20J C205 H20L 109.5 . .
H20K C205 H20L 109.5 . .
N69 C206 H20M 109.5 . .
N69 C206 H20N 109.5 . .
H20M C206 H20N 109.5 . .
N69 C206 H20O 109.5 . .
H20M C206 H20O 109.5 . .
H20N C206 H20O 109.5 . .
C208 C207 N69 111.0(18) . .
C208 C207 H20P 109.4 . .
N69 C207 H20P 109.4 . .
C208 C207 H20Q 109.4 . .
N69 C207 H20Q 109.4 . .
H20P C207 H20Q 108.0 . .
C207 C208 N70 106.0(19) . .
C207 C208 H20R 110.5 . .
N70 C208 H20R 110.5 . .
C207 C208 H20S 110.5 . .
N70 C208 H20S 110.5 . .
H20R C208 H20S 108.7 . .
N70 C209 H20T 109.5 . .
N70 C209 H20U 109.5 . .
H20T C209 H20U 109.5 . .
N70 C209 H20V 109.5 . .
H20T C209 H20V 109.5 . .
H20U C209 H20V 109.5 . .
N70 C210 H21Q 109.5 . .
N70 C210 H21R 109.5 . .
H21Q C210 H21R 109.5 . .
N70 C210 H21S 109.5 . .
H21Q C210 H21S 109.5 . .
H21R C210 H21S 109.5 . .
N69 CB05 HB0A 109.5 . .
N69 CB05 HB0B 109.5 . .
HB0A CB05 HB0B 109.5 . .
N69 CB05 HB0C 109.5 . .
HB0A CB05 HB0C 109.5 . .
HB0B CB05 HB0C 109.5 . .
N69 CB06 HB0D 109.5 . .
N69 CB06 HB0E 109.5 . .
HB0D CB06 HB0E 109.5 . .
N69 CB06 HB0F 109.5 . .
HB0D CB06 HB0F 109.5 . .
HB0E CB06 HB0F 109.5 . .
N69 CB07 CB08 111.0(15) . .
N69 CB07 HB0G 109.4 . .
CB08 CB07 HB0G 109.4 . .
N69 CB07 HB0H 109.4 . .
CB08 CB07 HB0H 109.4 . .
HB0G CB07 HB0H 108.0 . .
CB07 CB08 N70 106.6(15) . .
CB07 CB08 HB0I 110.4 . .
N70 CB08 HB0I 110.4 . .
CB07 CB08 HB0J 110.4 . .
N70 CB08 HB0J 110.4 . .
HB0I CB08 HB0J 108.6 . .
N70 CB09 HB0K 109.5 . .
N70 CB09 HB0L 109.5 . .
HB0K CB09 HB0L 109.5 . .
N70 CB09 HB0M 109.5 . .
HB0K CB09 HB0M 109.5 . .
HB0L CB09 HB0M 109.5 . .
N70 CB10 HB1Q 109.5 . .
N70 CB10 HB1R 109.5 . .
HB1Q CB10 HB1R 109.5 . .
N70 CB10 HB1S 109.5 . .
HB1Q CB10 HB1S 109.5 . .
HB1R CB10 HB1S 109.5 . .
CA77 N59 CA76 110.9(19) . .
C176 N59 C175 112.3(16) . .
CA77 N59 CA75 109.3(17) . .
CA76 N59 CA75 112.0(19) . .
C176 N59 C177 106.5(14) . .
C175 N59 C177 106.9(14) . .
C176 N59 Pd08 115.7(13) . .
CA77 N59 Pd08 105.3(13) . .
CA76 N59 Pd08 107.9(16) . .
C175 N59 Pd08 110.0(15) . .
CA75 N59 Pd08 111(2) . .
C177 N59 Pd08 104.7(9) . .
C178 N60 C179 112.0(15) . .
CA80 N60 CA79 112(2) . .
CA80 N60 CA78 111.2(18) . .
CA79 N60 CA78 111(2) . .
C178 N60 C180 111.2(14) . .
C179 N60 C180 106.8(17) . .
C178 N60 Pd08 108.6(9) . .
CA80 N60 Pd08 111(2) . .
C179 N60 Pd08 108.4(15) . .
CA79 N60 Pd08 107(3) . .
CA78 N60 Pd08 104.9(12) . .
C180 N60 Pd08 109.8(14) . .
N59 C175 H17N 109.5 . .
N59 C175 H17O 109.5 . .
H17N C175 H17O 109.5 . .
N59 C175 H17P 109.5 . .
H17N C175 H17P 109.5 . .
H17O C175 H17P 109.5 . .
N59 C176 H17Q 109.5 . .
N59 C176 H17R 109.5 . .
H17Q C176 H17R 109.5 . .
N59 C176 H17S 109.5 . .
H17Q C176 H17S 109.5 . .
H17R C176 H17S 109.5 . .
C178 C177 N59 109.6(16) . .
C178 C177 H17T 109.8 . .
N59 C177 H17T 109.8 . .
C178 C177 H17U 109.8 . .
N59 C177 H17U 109.8 . .
H17T C177 H17U 108.2 . .
N60 C178 C177 106.6(15) . .
N60 C178 H17V 110.4 . .
C177 C178 H17V 110.4 . .
N60 C178 H17W 110.4 . .
C177 C178 H17W 110.4 . .
H17V C178 H17W 108.6 . .
N60 C179 H17X 109.5 . .
N60 C179 H17Y 109.5 . .
H17X C179 H17Y 109.5 . .
N60 C179 H17Z 109.5 . .
H17X C179 H17Z 109.5 . .
H17Y C179 H17Z 109.5 . .
N60 C180 H18A 109.5 . .
N60 C180 H18B 109.5 . .
H18A C180 H18B 109.5 . .
N60 C180 H18C 109.5 . .
H18A C180 H18C 109.5 . .
H18B C180 H18C 109.5 . .
N59 CA75 HA7A 109.5 . .
N59 CA75 HA7B 109.5 . .
HA7A CA75 HA7B 109.5 . .
N59 CA75 HA7C 109.5 . .
HA7A CA75 HA7C 109.5 . .
HA7B CA75 HA7C 109.5 . .
N59 CA76 HA7D 109.5 . .
N59 CA76 HA7E 109.5 . .
HA7D CA76 HA7E 109.5 . .
N59 CA76 HA7F 109.5 . .
HA7D CA76 HA7F 109.5 . .
HA7E CA76 HA7F 109.5 . .
N59 CA77 CA78 106.1(19) . .
N59 CA77 HA7G 110.5 . .
CA78 CA77 HA7G 110.5 . .
N59 CA77 HA7H 110.5 . .
CA78 CA77 HA7H 110.5 . .
HA7G CA77 HA7H 108.7 . .
CA77 CA78 N60 104(2) . .
CA77 CA78 HA7I 110.9 . .
N60 CA78 HA7I 110.9 . .
CA77 CA78 HA7J 110.9 . .
N60 CA78 HA7J 110.9 . .
HA7I CA78 HA7J 108.9 . .
N60 CA79 HA7K 109.5 . .
N60 CA79 HA7L 109.5 . .
HA7K CA79 HA7L 109.5 . .
N60 CA79 HA7M 109.5 . .
HA7K CA79 HA7M 109.5 . .
HA7L CA79 HA7M 109.5 . .
N60 CA80 HA8A 109.5 . .
N60 CA80 HA8B 109.5 . .
HA8A CA80 HA8B 109.5 . .
N60 CA80 HA8C 109.5 . .
HA8A CA80 HA8C 109.5 . .
HA8B CA80 HA8C 109.5 . .
CA81 N61 CA82 121.6(17) . .
C183 N61 C182 111.0(17) . .
C183 N61 C181 111.3(13) . .
C182 N61 C181 108.9(17) . .
CA81 N61 CA83 111.6(15) . .
CA82 N61 CA83 101.0(14) . .
CA81 N61 Pd09 106.3(14) . .
C183 N61 Pd09 106.0(10) . .
CA82 N61 Pd09 112.7(12) . .
C182 N61 Pd09 107(2) . .
C181 N61 Pd09 112.3(10) . .
CA83 N61 Pd09 101.9(11) . .
CA86 N62 CA84 112.2(17) . .
C185 N62 C186 110.8(19) . .
C185 N62 C184 111.8(15) . .
C186 N62 C184 105.9(15) . .
CA86 N62 CA85 106.4(19) . .
CA84 N62 CA85 109.6(13) . .
C185 N62 Pd09 111.8(14) . .
CA86 N62 Pd09 115(2) . .
CA84 N62 Pd09 107.5(11) . .
C186 N62 Pd09 111.7(18) . .
C184 N62 Pd09 104.5(11) . .
CA85 N62 Pd09 105.8(13) . .
N61 C181 H18D 109.5 . .
N61 C181 H18E 109.5 . .
H18D C181 H18E 109.5 . .
N61 C181 H18F 109.5 . .
H18D C181 H18F 109.5 . .
H18E C181 H18F 109.5 . .
N61 C182 H18G 109.5 . .
N61 C182 H18H 109.5 . .
H18G C182 H18H 109.5 . .
N61 C182 H18I 109.5 . .
H18G C182 H18I 109.5 . .
H18H C182 H18I 109.5 . .
N61 C183 C184 107.0(18) . .
N61 C183 H18J 110.3 . .
C184 C183 H18J 110.3 . .
N61 C183 H18K 110.3 . .
C184 C183 H18K 110.3 . .
H18J C183 H18K 108.6 . .
C183 C184 N62 107.9(17) . .
C183 C184 H18L 110.1 . .
N62 C184 H18L 110.1 . .
C183 C184 H18M 110.1 . .
N62 C184 H18M 110.1 . .
H18L C184 H18M 108.4 . .
N62 C185 H18N 109.5 . .
N62 C185 H18O 109.5 . .
H18N C185 H18O 109.5 . .
N62 C185 H18R 109.5 . .
H18N C185 H18R 109.5 . .
H18O C185 H18R 109.5 . .
N62 C186 H18S 109.5 . .
N62 C186 H18T 109.5 . .
H18S C186 H18T 109.5 . .
N62 C186 H18U 109.5 . .
H18S C186 H18U 109.5 . .
H18T C186 H18U 109.5 . .
N61 CA81 HA8D 109.5 . .
N61 CA81 HA8E 109.5 . .
HA8D CA81 HA8E 109.5 . .
N61 CA81 HA8F 109.5 . .
HA8D CA81 HA8F 109.5 . .
HA8E CA81 HA8F 109.5 . .
N61 CA82 HA8G 109.5 . .
N61 CA82 HA8H 109.5 . .
HA8G CA82 HA8H 109.5 . .
N61 CA82 HA8I 109.5 . .
HA8G CA82 HA8I 109.5 . .
HA8H CA82 HA8I 109.5 . .
CA84 CA83 N61 110.4(18) . .
CA84 CA83 HA8J 109.6 . .
N61 CA83 HA8J 109.6 . .
CA84 CA83 HA8K 109.6 . .
N61 CA83 HA8K 109.6 . .
HA8J CA83 HA8K 108.1 . .
CA83 CA84 N62 104.2(18) . .
CA83 CA84 HA8L 110.9 . .
N62 CA84 HA8L 110.9 . .
CA83 CA84 HA8M 110.9 . .
N62 CA84 HA8M 110.9 . .
HA8L CA84 HA8M 108.9 . .
N62 CA85 HA8N 109.5 . .
N62 CA85 HA8O 109.5 . .
HA8N CA85 HA8O 109.5 . .
N62 CA85 HA8P 109.5 . .
HA8N CA85 HA8P 109.5 . .
HA8O CA85 HA8P 109.5 . .
N62 CA86 HA8Q 109.5 . .
N62 CA86 HA8R 109.5 . .
HA8Q CA86 HA8R 109.5 . .
N62 CA86 HA8S 109.5 . .
HA8Q CA86 HA8S 109.5 . .
HA8R CA86 HA8S 109.5 . .
C5 N1 C1 119.1(8) . .
C5 N1 Pd08 120.3(6) . .
C1 N1 Pd08 120.6(6) . .
C10 N2 C6 118.5(8) . .
C10 N2 Pd06 120.4(6) . .
C6 N2 Pd06 120.5(6) . .
C11 N3 C15 118.9(8) . .
C11 N3 Pd07 117.0(6) . .
C15 N3 Pd07 122.8(6) . .
C16 N4 C17 115.4(8) . .
C17 N5 C18 114.2(8) . .
C18 N6 C16 112.5(8) . .
C23 N7 C19 119.6(10) . .
C23 N7 Pd1C 127.3(15) . .
C19 N7 Pd1C 111.8(14) . .
C23 N7 Pd0C 122.1(9) . .
C19 N7 Pd0C 118.1(8) . .
C23 N7 Pd2C 118.7(9) . .
C19 N7 Pd2C 119.5(8) . .
C28 N8 C24 120.0(9) . .
C28 N8 Pd08 119.8(7) . .
C24 N8 Pd08 119.8(7) . .
C33 N9 C29 118.8(9) . .
C33 N9 Pd0A 120.5(7) . .
C29 N9 Pd0A 120.1(7) . .
C34 N10 C35 114.9(9) . .
C35 N11 C36 114.9(9) . .
C36 N12 C34 116.9(9) . .
C37 N13 C41 119.0(11) . .
C37 N13 Pd2C 118.9(9) . .
C41 N13 Pd2C 122.0(10) . .
C37 N13 Pd0C 120.8(8) . .
C41 N13 Pd0C 119.8(9) . .
C46 N14 C42 119.0(11) . .
C46 N14 Pd1B 120.6(8) . .
C42 N14 Pd1B 119.6(10) . .
C46 N14 Pd0B 129.1(10) . .
C42 N14 Pd0B 110.6(11) . .
C51 N15 C47 118.4(8) . .
C51 N15 Pd06 119.7(6) . .
C47 N15 Pd06 121.7(6) . .
C53 N16 C52 113.5(9) . .
C54 N17 C53 110.8(10) . .
C54 N18 C52 114.5(10) . .
C55 N19 C59 118.9(8) . .
C55 N19 Pd0A 120.6(6) . .
C59 N19 Pd0A 120.4(6) . .
C64 N20 C60 117.8(8) . .
C64 N20 Pd07 120.0(6) . .
C60 N20 Pd07 121.9(6) . .
C65 N21 C69 118.3(9) . .
C65 N21 Pd0B 128.4(10) . .
C69 N21 Pd0B 113.2(9) . .
C65 N21 Pd1B 118.5(8) . .
C69 N21 Pd1B 122.2(7) . .
C70 N22 C71 113.6(8) . .
C72 N23 C71 114.8(8) . .
C72 N24 C70 115.2(8) . .
C73 N25 C77 119.4(8) . .
C73 N25 Pd05 120.2(6) . .
C77 N25 Pd05 120.1(6) . .
C78 N26 C82 119.4(7) . .
C78 N26 Pd02 119.0(6) . .
C82 N26 Pd02 121.2(6) . .
C87 N27 C83 119.2(8) . .
C87 N27 Pd09 119.5(7) . .
C83 N27 Pd09 120.7(6) . .
C89 N28 C88 114.4(8) . .
C90 N29 C89 114.0(8) . .
C90 N30 C88 115.3(8) . .
C95 N31 C91 117.2(7) . .
C95 N31 Pd03 121.0(6) . .
C91 N31 Pd03 121.5(6) . .
C100 N32 C96 118.5(8) . .
C100 N32 Pd05 121.2(6) . .
C96 N32 Pd05 119.7(6) . .
C101 N33 C105 118.5(8) . .
C101 N33 Pd01 119.6(6) . .
C105 N33 Pd01 120.9(6) . .
C107 N34 C106 115.5(7) . .
C108 N35 C107 115.6(7) . .
C106 N36 C108 114.7(7) . .
C109 N37 C113 117.8(7) . .
C109 N37 Pd01 120.7(6) . .
C113 N37 Pd01 121.5(5) . .
C114 N38 C118 119.5(8) . .
C114 N38 Pd09 119.4(6) . .
C118 N38 Pd09 120.1(6) . .
C123 N39 C119 119.0(7) . .
C123 N39 Pd04 121.0(6) . .
C119 N39 Pd04 119.7(6) . .
C126 N40 C124 114.9(7) . .
C124 N41 C125 115.2(8) . .
C125 N42 C126 114.0(8) . .
C131 N43 C127 118.9(7) . .
C131 N43 Pd03 119.1(5) . .
C127 N43 Pd03 122.0(5) . .
C136 N44 C132 118.1(7) . .
C136 N44 Pd04 120.1(6) . .
C132 N44 Pd04 120.8(6) . .
C137 N45 C141 120.5(7) . .
C137 N45 Pd02 119.2(5) . .
C141 N45 Pd02 119.6(5) . .
C142 N46 C143 113.6(7) . .
C143 N47 C144 114.4(7) . .
C142 N48 C144 114.1(7) . .
C146 N49 C145 111.0(9) . .
C146 N49 C147 104.2(10) . .
C145 N49 C147 111.4(10) . .
C146 N49 Pd06 113.2(6) . .
C145 N49 Pd06 111.2(6) . .
C147 N49 Pd06 105.5(7) . .
C150 N50 C148 106.6(11) . .
C150 N50 C149 104.8(11) . .
C148 N50 C149 115.3(10) . .
C150 N50 Pd06 113.9(7) . .
C148 N50 Pd06 104.6(7) . .
C149 N50 Pd06 111.7(8) . .
C159 N53 C158 110.9(8) . .
C159 N53 C157 111.7(8) . .
C158 N53 C157 110.1(9) . .
C159 N53 Pd07 104.6(6) . .
C158 N53 Pd07 113.3(6) . .
C157 N53 Pd07 106.1(6) . .
C160 N54 C161 110.6(9) . .
C160 N54 C162 111.8(9) . .
C161 N54 C162 106.4(9) . .
C160 N54 Pd07 106.1(7) . .
C161 N54 Pd07 109.1(6) . .
C162 N54 Pd07 112.8(7) . .
C187 N63 C188 109.0(9) . .
C187 N63 C189 105.9(9) . .
C188 N63 C189 113.4(10) . .
C187 N63 Pd02 114.4(7) . .
C188 N63 Pd02 109.6(6) . .
C189 N63 Pd02 104.5(6) . .
C192 N64 C191 108.7(8) . .
C192 N64 C190 109.6(8) . .
C191 N64 C190 108.0(8) . .
C192 N64 Pd02 113.2(6) . .
C191 N64 Pd02 110.7(5) . .
C190 N64 Pd02 106.4(6) . .
C194 N65 C193 107.9(7) . .
C194 N65 C195 109.9(7) . .
C193 N65 C195 106.5(7) . .
C194 N65 Pd04 113.5(5) . .
C193 N65 Pd04 113.0(5) . .
C195 N65 Pd04 105.8(5) . .
C197 N66 C198 109.7(8) . .
C197 N66 C196 108.4(7) . .
C198 N66 C196 110.4(7) . .
C197 N66 Pd04 112.4(6) . .
C198 N66 Pd04 109.5(6) . .
C196 N66 Pd04 106.4(5) . .
C199 N67 C201 108.5(9) . .
C199 N67 C200 108.3(9) . .
C201 N67 C200 110.9(10) . .
C199 N67 Pd01 114.2(6) . .
C201 N67 Pd01 104.5(7) . .
C200 N67 Pd01 110.5(7) . .
C204 N68 C203 111.2(10) . .
C204 N68 C202 110.3(9) . .
C203 N68 C202 108.9(10) . .
C204 N68 Pd01 109.5(6) . .
C203 N68 Pd01 111.6(7) . .
C202 N68 Pd01 105.2(7) . .
N1 C1 C2 122.2(9) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C1 C2 C3 121.0(9) . .
C1 C2 H2 119.5 . .
C3 C2 H2 119.5 . .
C2 C3 C4 117.7(9) . .
C2 C3 C16 121.4(8) . .
C4 C3 C16 120.8(8) . .
C5 C4 C3 118.6(9) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
N1 C5 C4 121.4(9) . .
N1 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C7 C6 N2 121.4(9) . .
C7 C6 H6 119.3 . .
N2 C6 H6 119.3 . .
C6 C7 C8 120.5(8) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C9 C8 C7 117.7(8) . .
C9 C8 C17 121.0(8) . .
C7 C8 C17 121.2(8) . .
C8 C9 C10 119.4(9) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
N2 C10 C9 122.5(8) . .
N2 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
N3 C11 C12 124.0(9) . .
N3 C11 H11 118.0 . .
C12 C11 H11 118.0 . .
C11 C12 C13 117.6(9) . .
C11 C12 H12 121.2 . .
C13 C12 H12 121.2 . .
C14 C13 C12 118.1(8) . .
C14 C13 C18 122.4(8) . .
C12 C13 C18 119.5(8) . .
C13 C14 C15 119.9(8) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
N3 C15 C14 121.3(8) . .
N3 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
N4 C16 N6 126.2(9) . .
N4 C16 C3 117.4(8) . .
N6 C16 C3 116.3(8) . .
N4 C17 N5 125.7(8) . .
N4 C17 C8 116.0(8) . .
N5 C17 C8 118.2(8) . .
N6 C18 N5 125.8(8) . .
N6 C18 C13 115.9(8) . .
N5 C18 C13 118.3(8) . .
N7 C19 C20 123.0(10) . .
N7 C19 Pd1C 38.1(9) . .
C20 C19 Pd1C 160.3(11) . .
N7 C19 H19 118.5 . .
C20 C19 H19 118.5 . .
Pd1C C19 H19 80.7 . .
C21 C20 C19 117.5(11) . .
C21 C20 H20 121.2 . .
C19 C20 H20 121.2 . .
C22 C21 C20 118.2(10) . .
C22 C21 C34 121.1(10) . .
C20 C21 C34 120.7(10) . .
C21 C22 C23 119.7(10) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
N7 C23 C22 121.9(11) . .
N7 C23 Pd1C 29.4(9) . .
C22 C23 Pd1C 150.3(11) . .
N7 C23 H23 119.0 . .
C22 C23 H23 119.0 . .
Pd1C C23 H23 90.2 . .
N8 C24 C25 122.5(9) . .
N8 C24 H24 118.7 . .
C25 C24 H24 118.7 . .
C24 C25 C26 119.1(9) . .
C24 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
C25 C26 C27 118.5(10) . .
C25 C26 C35 121.3(9) . .
C27 C26 C35 120.2(10) . .
C26 C27 C28 117.5(10) . .
C26 C27 H27 121.3 . .
C28 C27 H27 121.3 . .
N8 C28 C27 122.3(9) . .
N8 C28 H28 118.8 . .
C27 C28 H28 118.8 . .
N9 C29 C30 121.7(10) . .
N9 C29 H29 119.2 . .
C30 C29 H29 119.2 . .
C29 C30 C31 120.0(10) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C32 C31 C30 117.5(10) . .
C32 C31 C36 121.8(9) . .
C30 C31 C36 120.6(10) . .
C31 C32 C33 119.7(10) . .
C31 C32 H32 120.2 . .
C33 C32 H32 120.2 . .
N9 C33 C32 122.2(10) . .
N9 C33 H33 118.9 . .
C32 C33 H33 118.9 . .
N10 C34 N12 123.2(10) . .
N10 C34 C21 117.7(10) . .
N12 C34 C21 119.1(10) . .
N11 C35 N10 125.5(9) . .
N11 C35 C26 117.1(9) . .
N10 C35 C26 117.4(9) . .
N12 C36 N11 124.4(9) . .
N12 C36 C31 118.1(9) . .
N11 C36 C31 117.5(10) . .
N13 C37 C38 122.2(11) . .
N13 C37 H37 118.9 . .
C38 C37 H37 118.9 . .
C37 C38 C39 118.8(12) . .
C37 C38 H38 120.6 . .
C39 C38 H38 120.6 . .
C40 C39 C38 117.2(12) . .
C40 C39 C52 123.0(10) . .
C38 C39 C52 119.8(11) . .
C41 C40 C39 120.5(11) . .
C41 C40 H40 119.7 . .
C39 C40 H40 119.7 . .
C40 C41 N13 122.3(12) . .
C40 C41 H41 118.9 . .
N13 C41 H41 118.9 . .
N14 C42 C43 125.3(13) . .
N14 C42 H42 117.4 . .
C43 C42 H42 117.4 . .
C42 C43 C44 117.0(11) . .
C42 C43 H43 121.5 . .
C44 C43 H43 121.5 . .
C45 C44 C43 119.0(12) . .
C45 C44 C53 119.7(12) . .
C43 C44 C53 121.3(10) . .
C44 C45 C46 118.1(12) . .
C44 C45 H45 120.9 . .
C46 C45 H45 120.9 . .
N14 C46 C45 121.5(11) . .
N14 C46 H46 119.3 . .
C45 C46 H46 119.3 . .
N15 C47 C48 120.8(9) . .
N15 C47 H47 119.6 . .
C48 C47 H47 119.6 . .
C47 C48 C49 120.4(9) . .
C47 C48 H48 119.8 . .
C49 C48 H48 119.8 . .
C48 C49 C50 118.4(9) . .
C48 C49 C54 121.4(10) . .
C50 C49 C54 120.1(9) . .
C51 C50 C49 117.2(9) . .
C51 C50 H50 121.4 . .
C49 C50 H50 121.4 . .
N15 C51 C50 124.8(9) . .
N15 C51 H51 117.6 . .
C50 C51 H51 117.6 . .
N16 C52 N18 125.2(10) . .
N16 C52 C39 119.3(9) . .
N18 C52 C39 115.5(10) . .
N16 C53 N17 129.2(11) . .
N16 C53 C44 118.9(10) . .
N17 C53 C44 112.0(11) . .
N18 C54 N17 126.8(10) . .
N18 C54 C49 118.0(10) . .
N17 C54 C49 115.2(10) . .
N19 C55 C56 122.5(9) . .
N19 C55 H55 118.7 . .
C56 C55 H55 118.7 . .
C55 C56 C57 118.9(9) . .
C55 C56 H56 120.5 . .
C57 C56 H56 120.5 . .
C58 C57 C56 117.9(9) . .
C58 C57 C70 122.0(8) . .
C56 C57 C70 120.1(8) . .
C59 C58 C57 120.1(9) . .
C59 C58 H58 119.9 . .
C57 C58 H58 119.9 . .
N19 C59 C58 121.5(9) . .
N19 C59 H59 119.2 . .
C58 C59 H59 119.2 . .
N20 C60 C61 122.9(8) . .
N20 C60 H60 118.6 . .
C61 C60 H60 118.6 . .
C60 C61 C62 119.1(9) . .
C60 C61 H61 120.5 . .
C62 C61 H61 120.5 . .
C61 C62 C63 117.4(9) . .
C61 C62 C71 122.2(8) . .
C63 C62 C71 120.5(8) . .
C64 C63 C62 118.7(8) . .
C64 C63 H63 120.6 . .
C62 C63 H63 120.6 . .
N20 C64 C63 124.2(9) . .
N20 C64 H64 117.9 . .
C63 C64 H64 117.9 . .
N21 C65 C66 123.1(11) . .
N21 C65 H65 118.5 . .
C66 C65 H65 118.5 . .
C65 C66 C67 117.7(10) . .
C65 C66 H66 121.1 . .
C67 C66 H66 121.1 . .
C68 C67 C66 118.9(9) . .
C68 C67 C72 121.6(9) . .
C66 C67 C72 119.4(9) . .
C69 C68 C67 117.6(10) . .
C69 C68 H68 121.2 . .
C67 C68 H68 121.2 . .
N21 C69 C68 124.3(10) . .
N21 C69 H69 117.8 . .
C68 C69 H69 117.8 . .
N22 C70 N24 125.6(8) . .
N22 C70 C57 117.7(8) . .
N24 C70 C57 116.7(8) . .
N22 C71 N23 126.0(8) . .
N22 C71 C62 116.9(8) . .
N23 C71 C62 117.1(8) . .
N23 C72 N24 124.6(8) . .
N23 C72 C67 117.0(8) . .
N24 C72 C67 118.4(8) . .
N25 C73 C74 121.3(8) . .
N25 C73 H73 119.3 . .
C74 C73 H73 119.3 . .
C73 C74 C75 119.4(8) . .
C73 C74 H74 120.3 . .
C75 C74 H74 120.3 . .
C76 C75 C74 118.6(8) . .
C76 C75 C88 121.2(8) . .
C74 C75 C88 120.2(8) . .
C75 C76 C77 120.1(9) . .
C75 C76 H76 120.0 . .
C77 C76 H76 120.0 . .
N25 C77 C76 121.1(8) . .
N25 C77 H77 119.5 . .
C76 C77 H77 119.5 . .
N26 C78 C79 122.6(8) . .
N26 C78 H78 118.7 . .
C79 C78 H78 118.7 . .
C78 C79 C80 118.5(8) . .
C78 C79 H79 120.8 . .
C80 C79 H79 120.8 . .
C81 C80 C79 117.3(8) . .
C81 C80 C89 123.1(8) . .
C79 C80 C89 119.6(8) . .
C82 C81 C80 120.3(8) . .
C82 C81 H81 119.8 . .
C80 C81 H81 119.8 . .
N26 C82 C81 121.8(8) . .
N26 C82 H82 119.1 . .
C81 C82 H82 119.1 . .
N27 C83 C84 122.0(9) . .
N27 C83 H83 119.0 . .
C84 C83 H83 119.0 . .
C85 C84 C83 118.7(9) . .
C85 C84 H84 120.6 . .
C83 C84 H84 120.6 . .
C84 C85 C86 119.2(9) . .
C84 C85 C90 120.5(9) . .
C86 C85 C90 120.2(8) . .
C85 C86 C87 118.9(9) . .
C85 C86 H86 120.5 . .
C87 C86 H86 120.5 . .
N27 C87 C86 121.9(9) . .
N27 C87 H87 119.1 . .
C86 C87 H87 119.1 . .
N30 C88 N28 125.0(8) . .
N30 C88 C75 117.9(8) . .
N28 C88 C75 116.9(8) . .
N28 C89 N29 125.4(8) . .
N28 C89 C80 117.0(8) . .
N29 C89 C80 117.5(8) . .
N30 C90 N29 125.9(9) . .
N30 C90 C85 118.0(8) . .
N29 C90 C85 116.2(8) . .
N31 C91 C92 122.7(8) . .
N31 C91 H91 118.6 . .
C92 C91 H91 118.6 . .
C91 C92 C93 118.8(9) . .
C91 C92 H92 120.6 . .
C93 C92 H92 120.6 . .
C92 C93 C94 119.2(8) . .
C92 C93 C106 120.6(8) . .
C94 C93 C106 120.2(8) . .
C95 C94 C93 118.3(8) . .
C95 C94 H94 120.8 . .
C93 C94 H94 120.8 . .
N31 C95 C94 123.7(8) . .
N31 C95 H95 118.1 . .
C94 C95 H95 118.1 . .
N32 C96 C98 122.7(9) . .
N32 C96 H96 118.7 . .
C98 C96 H96 118.7 . .
C99 C97 C98 118.7(8) . .
C99 C97 C107 120.9(8) . .
C98 C97 C107 120.4(8) . .
C96 C98 C97 118.1(9) . .
C96 C98 H98 121.0 . .
C97 C98 H98 121.0 . .
C100 C99 C97 120.2(8) . .
C100 C99 H99 119.9 . .
C97 C99 H99 119.9 . .
N32 C100 C99 121.8(8) . .
N32 C100 H100 119.1 . .
C99 C100 H100 119.1 . .
N33 C101 C102 122.2(8) . .
N33 C101 H101 118.9 . .
C102 C101 H101 118.9 . .
C101 C102 C103 118.9(8) . .
C101 C102 H102 120.5 . .
C103 C102 H102 120.5 . .
C104 C103 C102 118.5(8) . .
C104 C103 C108 121.0(8) . .
C102 C103 C108 120.5(8) . .
C103 C104 C105 120.9(9) . .
C103 C104 H104 119.5 . .
C105 C104 H104 119.5 . .
N33 C105 C104 121.0(9) . .
N33 C105 H105 119.5 . .
C104 C105 H105 119.5 . .
N36 C106 N34 124.9(8) . .
N36 C106 C93 117.9(7) . .
N34 C106 C93 117.1(8) . .
N34 C107 N35 124.2(8) . .
N34 C107 C97 117.8(8) . .
N35 C107 C97 117.8(8) . .
N35 C108 N36 125.1(8) . .
N35 C108 C103 117.0(7) . .
N36 C108 C103 117.9(8) . .
N37 C109 C110 121.8(8) . .
N37 C109 H109 119.1 . .
C110 C109 H109 119.1 . .
C111 C110 C109 120.1(8) . .
C111 C110 H11A 120.0 . .
C109 C110 H11A 120.0 . .
C112 C111 C110 117.8(8) . .
C112 C111 C124 121.9(8) . .
C110 C111 C124 120.2(8) . .
C113 C112 C111 119.3(8) . .
C113 C112 H112 120.3 . .
C111 C112 H112 120.3 . .
N37 C113 C112 123.2(7) . .
N37 C113 H113 118.4 . .
C112 C113 H113 118.4 . .
N38 C114 C115 122.9(9) . .
N38 C114 H114 118.6 . .
C115 C114 H114 118.6 . .
C114 C115 C116 118.6(9) . .
C114 C115 H115 120.7 . .
C116 C115 H115 120.7 . .
C115 C116 C117 118.7(8) . .
C115 C116 C125 120.5(8) . .
C117 C116 C125 120.7(8) . .
C118 C117 C116 118.9(8) . .
C118 C117 H117 120.5 . .
C116 C117 H117 120.5 . .
N38 C118 C117 121.3(9) . .
N38 C118 H118 119.3 . .
C117 C118 H118 119.3 . .
N39 C119 C120 121.8(8) . .
N39 C119 H119 119.1 . .
C120 C119 H119 119.1 . .
C119 C120 C121 118.7(8) . .
C119 C120 H120 120.7 . .
C121 C120 H120 120.7 . .
C122 C121 C120 120.2(8) . .
C122 C121 C126 121.2(8) . .
C120 C121 C126 118.6(8) . .
C121 C122 C123 117.8(8) . .
C121 C122 H122 121.1 . .
C123 C122 H122 121.1 . .
N39 C123 C122 122.6(8) . .
N39 C123 H123 118.7 . .
C122 C123 H123 118.7 . .
N41 C124 N40 124.7(8) . .
N41 C124 C111 117.7(8) . .
N40 C124 C111 117.6(7) . .
N42 C125 N41 125.2(8) . .
N42 C125 C116 117.2(8) . .
N41 C125 C116 117.6(8) . .
N40 C126 N42 125.7(8) . .
N40 C126 C121 118.5(8) . .
N42 C126 C121 115.8(8) . .
N43 C127 C128 122.9(8) . .
N43 C127 H127 118.6 . .
C128 C127 H127 118.6 . .
C127 C128 C129 119.0(8) . .
C127 C128 H128 120.5 . .
C129 C128 H128 120.5 . .
C128 C129 C130 118.2(7) . .
C128 C129 C142 122.0(7) . .
C130 C129 C142 119.8(7) . .
C131 C130 C129 118.4(8) . .
C131 C130 H130 120.8 . .
C129 C130 H130 120.8 . .
N43 C131 C130 122.6(8) . .
N43 C131 H131 118.7 . .
C130 C131 H131 118.7 . .
N44 C132 C133 120.6(8) . .
N44 C132 H132 119.7 . .
C133 C132 H132 119.7 . .
C134 C133 C132 120.4(8) . .
C134 C133 H133 119.8 . .
C132 C133 H133 119.8 . .
C133 C134 C135 119.5(8) . .
C133 C134 C143 119.8(7) . .
C135 C134 C143 120.8(7) . .
C136 C135 C134 118.6(8) . .
C136 C135 H135 120.7 . .
C134 C135 H135 120.7 . .
C135 C136 N44 122.8(8) . .
C135 C136 H136 118.6 . .
N44 C136 H136 118.6 . .
N45 C137 C138 120.8(8) . .
N45 C137 H137 119.6 . .
C138 C137 H137 119.6 . .
C139 C138 C137 119.7(7) . .
C139 C138 H138 120.1 . .
C137 C138 H138 120.1 . .
C138 C139 C140 118.9(8) . .
C138 C139 C144 120.9(7) . .
C140 C139 C144 120.1(7) . .
C139 C140 C141 119.2(8) . .
C139 C140 H140 120.4 . .
C141 C140 H140 120.4 . .
N45 C141 C140 120.9(7) . .
N45 C141 H141 119.6 . .
C140 C141 H141 119.6 . .
N48 C142 N46 126.4(7) . .
N48 C142 C129 116.4(7) . .
N46 C142 C129 117.2(7) . .
N47 C143 N46 126.0(7) . .
N47 C143 C134 117.1(7) . .
N46 C143 C134 116.8(7) . .
N47 C144 N48 125.4(7) . .
N47 C144 C139 117.4(7) . .
N48 C144 C139 117.1(7) . .
N49 C145 H14A 109.5 . .
N49 C145 H14B 109.5 . .
H14A C145 H14B 109.5 . .
N49 C145 H14C 109.5 . .
H14A C145 H14C 109.5 . .
H14B C145 H14C 109.5 . .
N49 C146 H14D 109.5 . .
N49 C146 H14E 109.5 . .
H14D C146 H14E 109.5 . .
N49 C146 H14F 109.5 . .
H14D C146 H14F 109.5 . .
H14E C146 H14F 109.5 . .
C148 C147 N49 111.5(11) . .
C148 C147 H14G 109.3 . .
N49 C147 H14G 109.3 . .
C148 C147 H14H 109.3 . .
N49 C147 H14H 109.3 . .
H14G C147 H14H 108.0 . .
C147 C148 N50 112.7(12) . .
C147 C148 H14I 109.1 . .
N50 C148 H14I 109.1 . .
C147 C148 H14J 109.1 . .
N50 C148 H14J 109.1 . .
H14I C148 H14J 107.8 . .
N50 C149 H14K 109.5 . .
N50 C149 H14L 109.5 . .
H14K C149 H14L 109.5 . .
N50 C149 H14M 109.5 . .
H14K C149 H14M 109.5 . .
H14L C149 H14M 109.5 . .
N50 C150 H15Q 109.5 . .
N50 C150 H15R 109.5 . .
H15Q C150 H15R 109.5 . .
N50 C150 H15S 109.5 . .
H15Q C150 H15S 109.5 . .
H15R C150 H15S 109.5 . .
N53 C157 H15T 109.5 . .
N53 C157 H15U 109.5 . .
H15T C157 H15U 109.5 . .
N53 C157 H15V 109.5 . .
H15T C157 H15V 109.5 . .
H15U C157 H15V 109.5 . .
N53 C158 H15W 109.5 . .
N53 C158 H15X 109.5 . .
H15W C158 H15X 109.5 . .
N53 C158 H15Y 109.5 . .
H15W C158 H15Y 109.5 . .
H15X C158 H15Y 109.5 . .
C160 C159 N53 112.1(9) . .
C160 C159 H15Z 109.2 . .
N53 C159 H15Z 109.2 . .
C160 C159 H116 109.2 . .
N53 C159 H116 109.2 . .
H15Z C159 H116 107.9 . .
C159 C160 N54 108.8(8) . .
C159 C160 H11B 109.9 . .
N54 C160 H11B 109.9 . .
C159 C160 H11C 109.9 . .
N54 C160 H11C 109.9 . .
H11B C160 H11C 108.3 . .
N54 C161 H11D 109.5 . .
N54 C161 H11E 109.5 . .
H11D C161 H11E 109.5 . .
N54 C161 H11F 109.5 . .
H11D C161 H11F 109.5 . .
H11E C161 H11F 109.5 . .
N54 C162 H11G 109.5 . .
N54 C162 H11H 109.5 . .
H11G C162 H11H 109.5 . .
N54 C162 H11I 109.5 . .
H11G C162 H11I 109.5 . .
H11H C162 H11I 109.5 . .
N63 C187 H18V 109.5 . .
N63 C187 H18W 109.5 . .
H18V C187 H18W 109.5 . .
N63 C187 H18Y 109.5 . .
H18V C187 H18Y 109.5 . .
H18W C187 H18Y 109.5 . .
N63 C188 H18Z 109.5 . .
N63 C188 H11J 109.5 . .
H18Z C188 H11J 109.5 . .
N63 C188 H11K 109.5 . .
H18Z C188 H11K 109.5 . .
H11J C188 H11K 109.5 . .
C190 C189 N63 114.2(10) . .
C190 C189 H11L 108.7 . .
N63 C189 H11L 108.7 . .
C190 C189 H11M 108.7 . .
N63 C189 H11M 108.7 . .
H11L C189 H11M 107.6 . .
C189 C190 N64 108.9(9) . .
C189 C190 H19J 109.9 . .
N64 C190 H19J 109.9 . .
C189 C190 H19K 109.9 . .
N64 C190 H19K 109.9 . .
H19J C190 H19K 108.3 . .
N64 C191 H19L 109.5 . .
N64 C191 H19M 109.5 . .
H19L C191 H19M 109.5 . .
N64 C191 H19N 109.5 . .
H19L C191 H19N 109.5 . .
H19M C191 H19N 109.5 . .
N64 C192 H19O 109.5 . .
N64 C192 H19P 109.5 . .
H19O C192 H19P 109.5 . .
N64 C192 H19Q 109.5 . .
H19O C192 H19Q 109.5 . .
H19P C192 H19Q 109.5 . .
N65 C193 H19R 109.5 . .
N65 C193 H19S 109.5 . .
H19R C193 H19S 109.5 . .
N65 C193 H19T 109.5 . .
H19R C193 H19T 109.5 . .
H19S C193 H19T 109.5 . .
N65 C194 H19U 109.5 . .
N65 C194 H19V 109.5 . .
H19U C194 H19V 109.5 . .
N65 C194 H19W 109.5 . .
H19U C194 H19W 109.5 . .
H19V C194 H19W 109.5 . .
C196 C195 N65 107.7(7) . .
C196 C195 H19X 110.2 . .
N65 C195 H19X 110.2 . .
C196 C195 H19Y 110.2 . .
N65 C195 H19Y 110.2 . .
H19X C195 H19Y 108.5 . .
N66 C196 C195 109.0(7) . .
N66 C196 H19Z 109.9 . .
C195 C196 H19Z 109.9 . .
N66 C196 H11N 109.9 . .
C195 C196 H11N 109.9 . .
H19Z C196 H11N 108.3 . .
N66 C197 H11O 109.5 . .
N66 C197 H11P 109.5 . .
H11O C197 H11P 109.5 . .
N66 C197 H11Q 109.5 . .
H11O C197 H11Q 109.5 . .
H11P C197 H11Q 109.5 . .
N66 C198 H11R 109.5 . .
N66 C198 H11S 109.5 . .
H11R C198 H11S 109.5 . .
N66 C198 H11T 109.5 . .
H11R C198 H11T 109.5 . .
H11S C198 H11T 109.5 . .
N67 C199 H11U 109.5 . .
N67 C199 H11V 109.5 . .
H11U C199 H11V 109.5 . .
N67 C199 H11W 109.5 . .
H11U C199 H11W 109.5 . .
H11V C199 H11W 109.5 . .
N67 C200 H20W 109.5 . .
N67 C200 H20X 109.5 . .
H20W C200 H20X 109.5 . .
N67 C200 H20Y 109.5 . .
H20W C200 H20Y 109.5 . .
H20X C200 H20Y 109.5 . .
C202 C201 N67 112.3(11) . .
C202 C201 H20Z 109.1 . .
N67 C201 H20Z 109.2 . .
C202 C201 H210 109.2 . .
N67 C201 H210 109.1 . .
H20Z C201 H210 107.9 . .
C201 C202 N68 110.7(10) . .
C201 C202 H211 109.5 . .
N68 C202 H211 109.5 . .
C201 C202 H212 109.5 . .
N68 C202 H212 109.5 . .
H211 C202 H212 108.1 . .
N68 C203 H213 109.5 . .
N68 C203 H214 109.5 . .
H213 C203 H214 109.5 . .
N68 C203 H215 109.5 . .
H213 C203 H215 109.5 . .
H214 C203 H215 109.5 . .
N68 C204 H216 109.5 . .
N68 C204 H217 109.5 . .
H216 C204 H217 109.5 . .
N68 C204 H218 109.5 . .
H216 C204 H218 109.5 . .
H217 C204 H218 109.5 . .
C222 C217 C218 120.6(17) . .
C222 C217 C223 118.7(16) . .
C218 C217 C223 120.5(18) . .
C219 C218 C217 124(2) . .
C219 C218 H21T 117.9 . .
C217 C218 H21T 117.9 . .
C218 C219 C220 116(2) . .
C218 C219 H219 122.0 . .
C220 C219 H219 122.0 . .
C221 C220 C219 121(2) . .
C221 C220 H220 119.6 . .
C219 C220 H220 119.6 . .
C224 C221 C222 118.7(16) 2_765 .
C224 C221 C220 123.1(18) 2_765 .
C222 C221 C220 118.2(18) . .
C217 C222 C221 120.1(15) . .
C217 C222 C222 121.5(17) . 2_765
C221 C222 C222 118.4(17) . 2_765
C224 C223 C217 121.8(17) . .
C224 C223 H223 119.1 . .
C217 C223 H223 119.1 . .
C223 C224 C221 120.9(17) . 2_765
C223 C224 H224 119.6 . .
C221 C224 H224 119.6 2_765 .
C226 C225 C231 123(2) . .
C226 C225 C230 120.3(18) . .
C231 C225 C230 116.4(17) . .
C225 C226 C227 122(2) . .
C225 C226 H226 118.8 . .
C227 C226 H226 118.8 . .
C228 C227 C226 118.5(18) . .
C228 C227 H227 120.8 . .
C226 C227 H227 120.8 . .
C229 C228 C227 120.3(19) . .
C229 C228 H228 119.8 . .
C227 C228 H228 119.8 . .
C228 C229 C230 120.2(17) . .
C228 C229 C232 120.1(19) . .
C230 C229 C232 119.4(17) . .
C230 C230 C229 120.1(19) 2_655 .
C230 C230 C225 121.8(19) 2_655 .
C229 C230 C225 118.0(14) . .
C232 C231 C225 127(2) 2_655 .
C232 C231 H231 116.7 2_655 .
C225 C231 H231 116.7 . .
C231 C232 C229 115.6(19) 2_655 .
C231 C232 H232 122.2 2_655 .
C229 C232 H232 122.2 . .
O3A N1A O1A 118.7(17) . .
O3A N1A O2A 122.4(13) . .
O1A N1A O2A 118.6(15) . .
O1B N1B O3B 135.5(18) . .
O1B N1B O2B 114.0(17) . .
O3B N1B O2B 106.2(17) . .
O1C N1C O2C 118(3) . .
O1C N1C O3C 126(2) . .
O2C N1C O3C 116(2) . .
O2D N1D O1D 130(2) . .
O2D N1D O3D 113(2) . .
O1D N1D O3D 112(3) . .
O3E N1E O1E 119(2) . .
O3E N1E O2E 121(2) . .
O1E N1E O2E 120(2) . .
O1F N1F O2F 120.4(15) . .
O1F N1F O3F 120.3(14) . .
O2F N1F O3F 119.2(14) . .
OF2 NF1 OF1 120(2) . .
OF2 NF1 OF3 118.6(18) . .
OF1 NF1 OF3 119.1(19) . .
O1F' N1F' O2F' 126(3) . .
O1F' N1F' O3F' 116(3) . .
O2F' N1F' O3F' 115(3) . .
O2G N1G O3G 130(2) . .
O2G N1G O1G 116.2(18) . .
O3G N1G O1G 113.7(18) . .
O3J N1J O1J 119.8(18) . .
O3J N1J O2J 120.7(17) . .
O1J N1J O2J 119.4(17) . .
O3K N1K O1K 124.5(19) . .
O3K N1K O2K 125.0(19) . .
O1K N1K O2K 108.9(16) . .
O3L N1L O1L 115(3) . .
O3L N1L O2L 124(3) . .
O1L N1L O2L 120(3) . .
O2N N1N O1N 118(3) . .
O2N N1N O3N 127(3) . .
O1N N1N O3N 115(3) . .
O2W N1W O3W 119(3) . .
O2W N1W O1W 107(2) . .
O3W N1W O1W 130(3) . .
O2R N1R O1R 125(3) . .
O2R N1R O3R 119(3) . .
O1R N1R O3R 115(3) . .
O3W' N1W' O1W' 124(3) . .
O3W' N1W' O2W' 113(3) . .
O1W' N1W' O2W' 121(3) . .
O1H N1H O2H 127(3) . .
O1H N1H O3H 125(3) . .
O2H N1H O3H 108(2) . .
O284 O87 O145 164(4) 2_666 .
O2I N1I O1I 118(2) . .
O2I N1I O3I 127(2) . .
O1I N1I O3I 115(2) . .
O1O N1O O3O 103(2) . .
O1O N1O O2O 131(3) . .
O3O N1O O2O 117(3) . .
O1S N1S O3S 120(2) . .
O1S N1S O2S 121(2) . .
O3S N1S O2S 118(2) . .
O1T N1T O3T 131(3) . .
O1T N1T O2T 117(2) . .
O3T N1T O2T 112(2) . .
O1M N1M O2M 116(3) . .
O1M N1M O3M 115(3) . .
O2M N1M O3M 129(3) . .
O2U N1U O1U 127(2) . .
O2U N1U O3U 122(2) . .
O1U N1U O3U 111(2) . .
O2Z N1Z O3Z 125(3) . .
O2Z N1Z O1Z 119(3) . .
O3Z N1Z O1Z 115(3) . .
O1V N1V O3V 123(3) . .
O1V N1V O2V 123(3) . .
O3V N1V O2V 112(3) . .
O1V' N1V' O3V' 119(3) . .
O1V' N1V' O2V' 122(3) . .
O3V' N1V' O2V' 119(3) . .
OA3 NA1 OA2 116(2) . .
OA3 NA1 OA1 119(2) . .
OA2 NA1 OA1 124(2) . .
O3QN N1QN O2QN 118(2) . .
O3QN N1QN O1QN 114(2) . .
O2QN N1QN O1QN 128(3) . .
O2PN N1PN O1PN 123(3) . .
O2PN N1PN O3PN 120(3) . .
O1PN N1PN O3PN 117(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1X C2X 1.346(18) .
C1X H1XA 0.9500 .
C1X H1XB 0.9500 .
C2X C3X 1.542(17) .
C2X H2X 0.9500 .
C3X C4X 1.519(16) .
C3X CX3 1.530(17) .
C3X O3X 1.544(15) .
C4X C5X 1.479(16) .
C4X H4XA 0.9900 .
C4X H4XB 0.9900 .
C5X C6X 1.483(16) .
C5X H5XA 0.9900 .
C5X H5XB 0.9900 .
C6X C7X 1.317(15) .
C6X H6X 0.9500 .
C7X C8X 1.531(15) .
C7X CX7 1.537(16) .
C8X C9X 1.516(14) .
C8X H8XA 0.9900 .
C8X H8XB 0.9900 .
C9X C10X 1.491(15) .
C9X H9XA 0.9900 .
C9X H9XB 0.9900 .
C10X C11X 1.280(14) .
C10X H10X 0.9500 .
C11X C12X 1.512(15) .
C11X CX11 1.530(15) .
C12X C13X 1.509(16) .
C12X H12A 0.9900 .
C12X H12B 0.9900 .
C13X C14X 1.592(17) .
C13X H13A 0.9900 .
C13X H13B 0.9900 .
C14X C15X 1.341(15) .
C14X H14X 0.9500 .
C15X CX15 1.521(17) .
C15X C16X 1.536(16) .
C16X H16A 0.9800 .
C16X H16B 0.9800 .
C16X H16C 0.9800 .
C17X O17X 1.192(16) .
C17X O3X 1.31(2) .
C17X C18X 1.58(2) .
C20X C18X 1.502(17) .
C20X H20A 0.9800 .
C20X H20B 0.9800 .
C20X H20C 0.9800 .
C18X C19X 1.503(16) .
C18X H18X 1.0000 .
C19X H19A 0.9800 .
C19X H19B 0.9800 .
C19X H19C 0.9800 .
CX3 HX3A 0.9800 .
CX3 HX3B 0.9800 .
CX3 HX3C 0.9800 .
CX7 HX7A 0.9800 .
CX7 HX7B 0.9800 .
CX7 HX7C 0.9800 .
CX11 HX1A 0.9800 .
CX11 HX1B 0.9800 .
CX11 HX1C 0.9800 .
CX15 HX1D 0.9800 .
CX15 HX1E 0.9800 .
CX15 HX1F 0.9800 .
C1P C2P 1.331(19) .
C1P H1PA 0.9500 .
C1P H1PB 0.9500 .
C2P C3P 1.518(17) .
C2P H2P 0.9500 .
C3P O3P 1.532(18) .
C3P C4P 1.538(17) .
C3P CP3 1.560(18) .
C4P C5P 1.523(18) .
C4P H4PA 0.9900 .
C4P H4PB 0.9900 .
C5P C6P 1.510(17) .
C5P H5PA 0.9900 .
C5P H5PB 0.9900 .
C6P C7P 1.316(17) .
C6P H6P 0.9500 .
C7P C8P 1.523(17) .
C7P CP7 1.545(18) .
C8P C9P 1.507(17) .
C8P H8PA 0.9900 .
C8P H8PB 0.9900 .
C9P C10P 1.530(18) .
C9P H9PA 0.9900 .
C9P H9PB 0.9900 .
C10P C11P 1.329(18) .
C10P H10P 0.9500 .
C11P C12P 1.530(18) .
C11P CP11 1.546(19) .
C12P C13P 1.541(19) .
C12P H12C 0.9900 .
C12P H12D 0.9900 .
C13P C14P 1.570(19) .
C13P H13C 0.9900 .
C13P H13D 0.9900 .
C14P C15P 1.333(18) .
C14P H14P 0.9500 .
C15P CP15 1.547(19) .
C15P C16P 1.566(19) .
C16P H16D 0.9800 .
C16P H16E 0.9800 .
C16P H16F 0.9800 .
C17P O17P 1.177(18) .
C17P O3P 1.20(3) .
C17P C18P 1.74(4) .
C18P C20P 1.561(19) .
C18P C19P 1.569(19) .
C18P H18P 1.0000 .
C19P H19D 0.9800 .
C19P H19E 0.9800 .
C19P H19F 0.9800 .
C20P H20D 0.9800 .
C20P H20E 0.9800 .
C20P H20F 0.9800 .
CP3 HP3A 0.9800 .
CP3 HP3B 0.9800 .
CP3 HP3C 0.9800 .
CP7 HP7A 0.9800 .
CP7 HP7B 0.9800 .
CP7 HP7C 0.9800 .
CP11 HP1A 0.9800 .
CP11 HP1B 0.9800 .
CP11 HP1C 0.9800 .
CP15 HP1D 0.9800 .
CP15 HP1E 0.9800 .
CP15 HP1F 0.9800 .
C1Q C2Q 1.35(2) .
C1Q H1QA 0.9500 .
C1Q H1QB 0.9500 .
C2Q C3Q 1.547(19) .
C2Q H2Q 0.9500 .
C3Q C4Q 1.548(18) .
C3Q CQ3 1.569(19) .
C3Q O3Q 1.570(19) .
C4Q C5Q 1.537(19) .
C4Q H4QA 0.9900 .
C4Q H4QB 0.9900 .
C5Q C6Q 1.515(19) .
C5Q H5QA 0.9900 .
C5Q H5QB 0.9900 .
C6Q C7Q 1.329(18) .
C6Q H6Q 0.9500 .
C7Q CQ7 1.535(19) .
C7Q C8Q 1.558(19) .
C8Q C9Q 1.532(19) .
C8Q H8QA 0.9900 .
C8Q H8QB 0.9900 .
C9Q C10Q 1.54(2) .
C9Q H9QA 0.9900 .
C9Q H9QB 0.9900 .
C10Q C11Q 1.358(18) .
C10Q H10Q 0.9500 .
C11Q C12Q 1.541(18) .
C11Q CQ11 1.547(19) .
C12Q C13Q 1.52(2) .
C12Q H12E 0.9900 .
C12Q H12F 0.9900 .
C13Q C14Q 1.53(2) .
C13Q H13E 0.9900 .
C13Q H13F 0.9900 .
C14Q C15Q 1.348(19) .
C14Q H14Q 0.9500 .
C15Q C16Q 1.555(19) .
C15Q CQ15 1.556(19) .
C16Q H16G 0.9800 .
C16Q H16H 0.9800 .
C16Q H16I 0.9800 .
C17Q O17Q 1.215(19) .
C17Q O3Q 1.25(4) .
C17Q C18Q 1.66(5) .
C18Q C20Q 1.521(19) .
C18Q C19Q 1.56(2) .
C18Q H18Q 1.0000 .
C19Q H19G 0.9800 .
C19Q H19H 0.9800 .
C19Q H19I 0.9800 .
C20Q H20G 0.9800 .
C20Q H20H 0.9800 .
C20Q H20I 0.9800 .
CQ3 HQ3A 0.9800 .
CQ3 HQ3B 0.9800 .
CQ3 HQ3C 0.9800 .
CQ7 HQ7A 0.9800 .
CQ7 HQ7B 0.9800 .
CQ7 HQ7C 0.9800 .
CQ11 HQ1A 0.9800 .
CQ11 HQ1B 0.9800 .
CQ11 HQ1C 0.9800 .
CQ15 HQ1D 0.9800 .
CQ15 HQ1E 0.9800 .
CQ15 HQ1F 0.9800 .
Pd01 N33 2.024(7) .
Pd01 N37 2.029(7) .
Pd01 N68 2.050(8) .
Pd01 N67 2.056(8) .
Pd0A N55 2.000(10) .
Pd0A N19 2.026(8) .
Pd0A N9 2.030(8) .
Pd0A N56 2.057(9) .
Pd1B N14 2.005(11) .
Pd1B N051 2.048(10) .
Pd1B N21 2.049(9) .
Pd1B N052 2.063(12) .
N051 CA51 1.471(13) .
N051 CA52 1.491(15) .
N051 CA53 1.491(13) .
N052 CA54 1.485(13) .
N052 CA56 1.497(15) .
N052 CA55 1.501(14) .
CA51 HA5A 0.9800 .
CA51 HA5B 0.9800 .
CA51 HA5C 0.9800 .
CA52 HA5D 0.9800 .
CA52 HA5E 0.9800 .
CA52 HA5F 0.9800 .
CA53 CA54 1.505(15) .
CA53 HA5G 0.9900 .
CA53 HA5H 0.9900 .
CA54 HA5I 0.9900 .
CA54 HA5J 0.9900 .
CA55 HA5K 0.9800 .
CA55 HA5L 0.9800 .
CA55 HA5M 0.9800 .
CA56 HA5N 0.9800 .
CA56 HA5O 0.9800 .
CA56 HA5P 0.9800 .
Pd0B C156 1.96(10) .
Pd0B N52 2.02(2) .
Pd0B N51 2.030(19) .
Pd0B N21 2.036(19) .
Pd0B N14 2.225(18) .
N51 C152 1.483(19) .
N51 C151 1.485(19) .
N51 C153 1.496(19) .
N52 C155 1.466(19) .
N52 C156 1.48(2) .
N52 C154 1.485(19) .
C151 H15A 0.9800 .
C151 H15B 0.9800 .
C151 H15C 0.9800 .
C152 H15D 0.9800 .
C152 H15E 0.9800 .
C152 H15F 0.9800 .
C153 C154 1.49(2) .
C153 H15G 0.9900 .
C153 H15H 0.9900 .
C154 H15I 0.9900 .
C154 H15J 0.9900 .
C155 H15K 0.9800 .
C155 H15L 0.9800 .
C155 H15M 0.9800 .
C156 H15N 0.9800 .
C156 H15O 0.9800 .
C156 H15P 0.9800 .
Pd0C N7 1.948(10) .
Pd0C N58 2.004(15) .
Pd0C N57 2.072(15) .
Pd0C N13 2.116(11) .
N57 C170 1.479(17) .
N57 C169 1.513(18) .
N57 C171 1.514(17) .
N58 C173 1.477(16) .
N58 C174 1.483(17) .
N58 C172 1.507(16) .
C169 H16J 0.9800 .
C169 H16K 0.9800 .
C169 H16L 0.9800 .
C170 H17A 0.9800 .
C170 H17B 0.9800 .
C170 H17C 0.9800 .
C171 C172 1.521(18) .
C171 H17D 0.9900 .
C171 H17E 0.9900 .
C172 H17F 0.9900 .
C172 H17G 0.9900 .
C173 H17H 0.9800 .
C173 H17I 0.9800 .
C173 H17J 0.9800 .
C174 H17K 0.9800 .
C174 H17L 0.9800 .
C174 H17M 0.9800 .
Pd1C N7 1.62(3) .
Pd1C C19 2.43(3) .
Pd1C C23 2.62(3) .
Pd2C N13 1.777(13) .
Pd2C NB57 2.039(19) .
Pd2C NB58 2.055(18) .
Pd2C N7 2.212(12) .
NB57 CB70 1.469(19) .
NB57 CB71 1.498(14) .
NB57 CB69 1.50(5) .
NB58 CB72 1.502(14) .
NB58 CB73 1.512(19) .
NB58 CB74 1.63(5) .
CB69 HB6A 0.9800 .
CB69 HB6B 0.9800 .
CB69 HB6C 0.9800 .
CB70 HB7A 0.9800 .
CB70 HB7B 0.9800 .
CB70 HB7C 0.9800 .
CB71 CB72 1.52(2) .
CB71 HB7D 0.9900 .
CB71 HB7E 0.9900 .
CB72 HB7F 0.9900 .
CB72 HB7G 0.9900 .
CB73 HB7H 0.9800 .
CB73 HB7I 0.9800 .
CB73 HB7J 0.9800 .
CB74 HB7K 0.9800 .
CB74 HB7L 0.9800 .
CB74 HB7M 0.9800 .
Pd02 N26 2.035(7) .
Pd02 N63 2.046(8) .
Pd02 N45 2.051(6) .
Pd02 N64 2.055(7) .
Pd03 N31 2.022(7) .
Pd03 N43 2.032(6) .
Pd03 N69 2.049(7) .
Pd03 N70 2.058(8) .
Pd04 N44 2.036(7) .
Pd04 N65 2.038(7) .
Pd04 N39 2.044(7) .
Pd04 N66 2.059(7) .
Pd05 N25 2.032(7) .
Pd05 N32 2.038(7) .
Pd05 N71 2.050(7) .
Pd05 N72 2.070(7) .
Pd06 N15 2.028(7) .
Pd06 N2 2.039(7) .
Pd06 N50 2.042(9) .
Pd06 N49 2.075(8) .
Pd07 N3 2.031(7) .
Pd07 N20 2.033(7) .
Pd07 N54 2.046(8) .
Pd07 N53 2.063(8) .
Pd08 N1 2.020(7) .
Pd08 N8 2.034(8) .
Pd08 N60 2.037(8) .
Pd08 N59 2.037(9) .
Pd09 N27 2.032(8) .
Pd09 N38 2.048(7) .
Pd09 N61 2.052(8) .
Pd09 N62 2.062(9) .
N55 CA64 1.464(18) .
N55 C165 1.473(12) .
N55 CA65 1.500(14) .
N55 CA63 1.50(4) .
N55 C164 1.516(17) .
N55 C163 1.52(3) .
N56 C168 1.485(16) .
N56 C167 1.486(15) .
N56 CA66 1.491(18) .
N56 CA68 1.502(19) .
N56 CA67 1.533(17) .
N56 C166 1.538(16) .
C163 H16M 0.9800 .
C163 H16N 0.9800 .
C163 H16O 0.9800 .
C164 H16P 0.9800 .
C164 H16Q 0.9800 .
C164 H16R 0.9800 .
C165 C166 1.485(18) .
C165 H16S 0.9900 .
C165 H16T 0.9900 .
C166 H16U 0.9900 .
C166 H16V 0.9900 .
C167 H16W 0.9800 .
C167 H16X 0.9800 .
C167 H16Y 0.9800 .
C168 H16Z 0.9800 .
C168 H110 0.9800 .
C168 H111 0.9800 .
CA63 HA6A 0.9800 .
CA63 HA6B 0.9800 .
CA63 HA6C 0.9800 .
CA64 HA6D 0.9800 .
CA64 HA6E 0.9800 .
CA64 HA6F 0.9800 .
CA65 CA66 1.485(19) .
CA65 HA6G 0.9900 .
CA65 HA6H 0.9900 .
CA66 HA6I 0.9900 .
CA66 HA6J 0.9900 .
CA67 HA6K 0.9800 .
CA67 HA6L 0.9800 .
CA67 HA6M 0.9800 .
CA68 HA6N 0.9800 .
CA68 HA6O 0.9800 .
CA68 HA6P 0.9800 .
N71 C212 1.462(17) .
N71 CB12 1.478(16) .
N71 CB11 1.486(16) .
N71 C213 1.501(16) .
N71 CB13 1.503(15) .
N71 C211 1.510(16) .
N72 CB16 1.458(16) .
N72 C215 1.477(17) .
N72 C216 1.487(16) .
N72 CB15 1.502(15) .
N72 C214 1.509(16) .
N72 CB14 1.511(15) .
C211 H21A 0.9800 .
C211 H21B 0.9800 .
C211 H21C 0.9800 .
C212 H21D 0.9800 .
C212 H21E 0.9800 .
C212 H21F 0.9800 .
C213 C214 1.495(18) .
C213 H21G 0.9900 .
C213 H21H 0.9900 .
C214 H21I 0.9900 .
C214 H21J 0.9900 .
C215 H21K 0.9800 .
C215 H21L 0.9800 .
C215 H21M 0.9800 .
C216 H21N 0.9800 .
C216 H21O 0.9800 .
C216 H21P 0.9800 .
CB11 HB1A 0.9800 .
CB11 HB1B 0.9800 .
CB11 HB1C 0.9800 .
CB12 HB1D 0.9800 .
CB12 HB1E 0.9800 .
CB12 HB1F 0.9800 .
CB13 CB14 1.475(18) .
CB13 HB1G 0.9900 .
CB13 HB1H 0.9900 .
CB14 HB1I 0.9900 .
CB14 HB1J 0.9900 .
CB15 HB1K 0.9800 .
CB15 HB1L 0.9800 .
CB15 HB1M 0.9800 .
CB16 HB1N 0.9800 .
CB16 HB1O 0.9800 .
CB16 HB1P 0.9800 .
N69 C205 1.482(17) .
N69 CB07 1.486(15) .
N69 C206 1.495(17) .
N69 CB05 1.497(15) .
N69 CB06 1.507(15) .
N69 C207 1.519(17) .
N70 C209 1.464(17) .
N70 CB09 1.479(15) .
N70 CB10 1.487(15) .
N70 CB08 1.509(14) .
N70 C210 1.516(16) .
N70 C208 1.517(16) .
C205 H20J 0.9800 .
C205 H20K 0.9800 .
C205 H20L 0.9800 .
C206 H20M 0.9800 .
C206 H20N 0.9800 .
C206 H20O 0.9800 .
C207 C208 1.484(18) .
C207 H20P 0.9900 .
C207 H20Q 0.9900 .
C208 H20R 0.9900 .
C208 H20S 0.9900 .
C209 H20T 0.9800 .
C209 H20U 0.9800 .
C209 H20V 0.9800 .
C210 H21Q 0.9800 .
C210 H21R 0.9800 .
C210 H21S 0.9800 .
CB05 HB0A 0.9800 .
CB05 HB0B 0.9800 .
CB05 HB0C 0.9800 .
CB06 HB0D 0.9800 .
CB06 HB0E 0.9800 .
CB06 HB0F 0.9800 .
CB07 CB08 1.487(17) .
CB07 HB0G 0.9900 .
CB07 HB0H 0.9900 .
CB08 HB0I 0.9900 .
CB08 HB0J 0.9900 .
CB09 HB0K 0.9800 .
CB09 HB0L 0.9800 .
CB09 HB0M 0.9800 .
CB10 HB1Q 0.9800 .
CB10 HB1R 0.9800 .
CB10 HB1S 0.9800 .
N59 C176 1.477(16) .
N59 CA77 1.479(17) .
N59 CA76 1.483(17) .
N59 C175 1.491(15) .
N59 CA75 1.495(17) .
N59 C177 1.508(15) .
N60 C178 1.468(15) .
N60 CA80 1.482(17) .
N60 C179 1.488(16) .
N60 CA79 1.491(18) .
N60 CA78 1.512(17) .
N60 C180 1.517(16) .
C175 H17N 0.9800 .
C175 H17O 0.9800 .
C175 H17P 0.9800 .
C176 H17Q 0.9800 .
C176 H17R 0.9800 .
C176 H17S 0.9800 .
C177 C178 1.482(17) .
C177 H17T 0.9900 .
C177 H17U 0.9900 .
C178 H17V 0.9900 .
C178 H17W 0.9900 .
C179 H17X 0.9800 .
C179 H17Y 0.9800 .
C179 H17Z 0.9800 .
C180 H18A 0.9800 .
C180 H18B 0.9800 .
C180 H18C 0.9800 .
CA75 HA7A 0.9800 .
CA75 HA7B 0.9800 .
CA75 HA7C 0.9800 .
CA76 HA7D 0.9800 .
CA76 HA7E 0.9800 .
CA76 HA7F 0.9800 .
CA77 CA78 1.499(19) .
CA77 HA7G 0.9900 .
CA77 HA7H 0.9900 .
CA78 HA7I 0.9900 .
CA78 HA7J 0.9900 .
CA79 HA7K 0.9800 .
CA79 HA7L 0.9800 .
CA79 HA7M 0.9800 .
CA80 HA8A 0.9800 .
CA80 HA8B 0.9800 .
CA80 HA8C 0.9800 .
N61 CA81 1.481(16) .
N61 C183 1.493(16) .
N61 CA82 1.494(16) .
N61 C182 1.503(17) .
N61 C181 1.513(15) .
N61 CA83 1.549(16) .
N62 C185 1.476(16) .
N62 CA86 1.477(17) .
N62 CA84 1.483(16) .
N62 C186 1.487(16) .
N62 C184 1.532(16) .
N62 CA85 1.534(17) .
C181 H18D 0.9800 .
C181 H18E 0.9800 .
C181 H18F 0.9800 .
C182 H18G 0.9800 .
C182 H18H 0.9800 .
C182 H18I 0.9800 .
C183 C184 1.503(18) .
C183 H18J 0.9900 .
C183 H18K 0.9900 .
C184 H18L 0.9900 .
C184 H18M 0.9900 .
C185 H18N 0.9800 .
C185 H18O 0.9800 .
C185 H18R 0.9800 .
C186 H18S 0.9800 .
C186 H18T 0.9800 .
C186 H18U 0.9800 .
CA81 HA8D 0.9800 .
CA81 HA8E 0.9800 .
CA81 HA8F 0.9800 .
CA82 HA8G 0.9800 .
CA82 HA8H 0.9800 .
CA82 HA8I 0.9800 .
CA83 CA84 1.483(18) .
CA83 HA8J 0.9900 .
CA83 HA8K 0.9900 .
CA84 HA8L 0.9900 .
CA84 HA8M 0.9900 .
CA85 HA8N 0.9800 .
CA85 HA8O 0.9800 .
CA85 HA8P 0.9800 .
CA86 HA8Q 0.9800 .
CA86 HA8R 0.9800 .
CA86 HA8S 0.9800 .
N1 C5 1.336(11) .
N1 C1 1.346(11) .
N2 C10 1.332(11) .
N2 C6 1.359(11) .
N3 C11 1.315(11) .
N3 C15 1.325(11) .
N4 C16 1.297(11) .
N4 C17 1.320(11) .
N5 C17 1.335(11) .
N5 C18 1.341(11) .
N6 C18 1.340(11) .
N6 C16 1.374(11) .
N7 C23 1.304(13) .
N7 C19 1.311(14) .
N8 C28 1.319(13) .
N8 C24 1.324(11) .
N9 C33 1.324(12) .
N9 C29 1.353(13) .
N10 C34 1.336(12) .
N10 C35 1.342(12) .
N11 C35 1.331(12) .
N11 C36 1.333(12) .
N12 C36 1.318(12) .
N12 C34 1.346(12) .
N13 C37 1.322(15) .
N13 C41 1.371(13) .
N14 C46 1.310(15) .
N14 C42 1.320(13) .
N15 C51 1.317(11) .
N15 C47 1.333(11) .
N16 C53 1.289(14) .
N16 C52 1.344(13) .
N17 C54 1.363(13) .
N17 C53 1.371(13) .
N18 C54 1.309(13) .
N18 C52 1.364(12) .
N19 C55 1.323(11) .
N19 C59 1.361(12) .
N20 C64 1.306(11) .
N20 C60 1.350(12) .
N21 C65 1.307(12) .
N21 C69 1.322(13) .
N22 C70 1.329(11) .
N22 C71 1.333(11) .
N23 C72 1.325(11) .
N23 C71 1.339(11) .
N24 C72 1.332(11) .
N24 C70 1.338(11) .
N25 C73 1.338(11) .
N25 C77 1.355(11) .
N26 C78 1.327(11) .
N26 C82 1.348(11) .
N27 C87 1.298(12) .
N27 C83 1.363(12) .
N28 C89 1.327(11) .
N28 C88 1.363(11) .
N29 C90 1.349(12) .
N29 C89 1.355(12) .
N30 C90 1.317(11) .
N30 C88 1.331(11) .
N31 C95 1.349(10) .
N31 C91 1.351(11) .
N32 C100 1.337(11) .
N32 C96 1.352(11) .
N33 C101 1.341(10) .
N33 C105 1.369(11) .
N34 C107 1.324(10) .
N34 C106 1.344(10) .
N35 C108 1.328(11) .
N35 C107 1.341(10) .
N36 C106 1.329(10) .
N36 C108 1.335(10) .
N37 C109 1.330(10) .
N37 C113 1.356(10) .
N38 C114 1.327(12) .
N38 C118 1.333(11) .
N39 C123 1.327(11) .
N39 C119 1.363(10) .
N40 C126 1.313(11) .
N40 C124 1.359(11) .
N41 C124 1.320(10) .
N41 C125 1.348(11) .
N42 C125 1.335(11) .
N42 C126 1.356(11) .
N43 C131 1.313(10) .
N43 C127 1.334(10) .
N44 C136 1.346(10) .
N44 C132 1.349(10) .
N45 C137 1.323(10) .
N45 C141 1.342(10) .
N46 C142 1.336(10) .
N46 C143 1.346(10) .
N47 C143 1.323(10) .
N47 C144 1.331(9) .
N48 C142 1.319(10) .
N48 C144 1.349(10) .
N49 C146 1.451(13) .
N49 C145 1.471(12) .
N49 C147 1.489(12) .
N50 C150 1.468(15) .
N50 C148 1.516(13) .
N50 C149 1.523(15) .
N53 C159 1.478(13) .
N53 C158 1.483(13) .
N53 C157 1.507(13) .
N54 C160 1.481(13) .
N54 C161 1.482(13) .
N54 C162 1.515(15) .
N63 C187 1.446(12) .
N63 C188 1.477(15) .
N63 C189 1.484(14) .
N64 C192 1.465(11) .
N64 C191 1.502(12) .
N64 C190 1.520(12) .
N65 C194 1.425(11) .
N65 C193 1.512(12) .
N65 C195 1.529(11) .
N66 C197 1.459(12) .
N66 C198 1.463(11) .
N66 C196 1.510(11) .
N67 C199 1.471(13) .
N67 C201 1.475(15) .
N67 C200 1.494(13) .
N68 C204 1.435(13) .
N68 C203 1.512(15) .
N68 C202 1.543(15) .
C1 C2 1.351(13) .
C1 H1 0.9500 .
C2 C3 1.354(13) .
C2 H2 0.9500 .
C3 C4 1.422(13) .
C3 C16 1.495(13) .
C4 C5 1.388(13) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.344(12) .
C6 H6 0.9500 .
C7 C8 1.399(12) .
C7 H7 0.9500 .
C8 C9 1.371(12) .
C8 C17 1.496(12) .
C9 C10 1.372(12) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.385(12) .
C11 H11 0.9500 .
C12 C13 1.402(12) .
C12 H12 0.9500 .
C13 C14 1.367(12) .
C13 C18 1.460(12) .
C14 C15 1.401(12) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C19 C20 1.426(15) .
C19 H19 0.9500 .
C20 C21 1.391(14) .
C20 H20 0.9500 .
C21 C22 1.376(14) .
C21 C34 1.456(14) .
C22 C23 1.414(15) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C25 1.385(13) .
C24 H24 0.9500 .
C25 C26 1.398(14) .
C25 H25 0.9500 .
C26 C27 1.405(14) .
C26 C35 1.484(14) .
C27 C28 1.422(15) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.369(14) .
C29 H29 0.9500 .
C30 C31 1.400(14) .
C30 H30 0.9500 .
C31 C32 1.373(13) .
C31 C36 1.462(14) .
C32 C33 1.393(13) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C37 C38 1.362(17) .
C37 H37 0.9500 .
C38 C39 1.445(14) .
C38 H38 0.9500 .
C39 C40 1.370(15) .
C39 C52 1.482(15) .
C40 C41 1.338(15) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C43 1.342(16) .
C42 H42 0.9500 .
C43 C44 1.397(17) .
C43 H43 0.9500 .
C44 C45 1.393(14) .
C44 C53 1.520(16) .
C45 C46 1.400(16) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.377(13) .
C47 H47 0.9500 .
C48 C49 1.379(13) .
C48 H48 0.9500 .
C49 C50 1.382(14) .
C49 C54 1.468(14) .
C50 C51 1.370(13) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C55 C56 1.374(13) .
C55 H55 0.9500 .
C56 C57 1.400(12) .
C56 H56 0.9500 .
C57 C58 1.379(12) .
C57 C70 1.479(13) .
C58 C59 1.362(13) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C60 C61 1.378(13) .
C60 H60 0.9500 .
C61 C62 1.386(12) .
C61 H61 0.9500 .
C62 C63 1.412(12) .
C62 C71 1.464(12) .
C63 C64 1.368(12) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C65 C66 1.391(13) .
C65 H65 0.9500 .
C66 C67 1.396(13) .
C66 H66 0.9500 .
C67 C68 1.382(13) .
C67 C72 1.485(12) .
C68 C69 1.369(13) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C73 C74 1.385(12) .
C73 H73 0.9500 .
C74 C75 1.398(12) .
C74 H74 0.9500 .
C75 C76 1.361(12) .
C75 C88 1.478(12) .
C76 C77 1.385(12) .
C76 H76 0.9500 .
C77 H77 0.9500 .
C78 C79 1.393(12) .
C78 H78 0.9500 .
C79 C80 1.429(12) .
C79 H79 0.9500 .
C80 C81 1.383(12) .
C80 C89 1.449(12) .
C81 C82 1.383(12) .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 C84 1.387(13) .
C83 H83 0.9500 .
C84 C85 1.369(12) .
C84 H84 0.9500 .
C85 C86 1.379(13) .
C85 C90 1.478(13) .
C86 C87 1.413(13) .
C86 H86 0.9500 .
C87 H87 0.9500 .
C91 C92 1.370(13) .
C91 H91 0.9500 .
C92 C93 1.384(12) .
C92 H92 0.9500 .
C93 C94 1.389(12) .
C93 C106 1.502(12) .
C94 C95 1.359(12) .
C94 H94 0.9500 .
C95 H95 0.9500 .
C96 C98 1.379(12) .
C96 H96 0.9500 .
C97 C99 1.382(12) .
C97 C98 1.385(12) .
C97 C107 1.474(12) .
C98 H98 0.9500 .
C99 C100 1.361(12) .
C99 H99 0.9500 .
C100 H100 0.9500 .
C101 C102 1.389(12) .
C101 H101 0.9500 .
C102 C103 1.391(12) .
C102 H102 0.9500 .
C103 C104 1.366(12) .
C103 C108 1.476(12) .
C104 C105 1.370(12) .
C104 H104 0.9500 .
C105 H105 0.9500 .
C109 C110 1.385(12) .
C109 H109 0.9500 .
C110 C111 1.382(12) .
C110 H11A 0.9500 .
C111 C112 1.382(11) .
C111 C124 1.460(12) .
C112 C113 1.358(11) .
C112 H112 0.9500 .
C113 H113 0.9500 .
C114 C115 1.365(13) .
C114 H114 0.9500 .
C115 C116 1.383(13) .
C115 H115 0.9500 .
C116 C117 1.391(12) .
C116 C125 1.488(11) .
C117 C118 1.384(12) .
C117 H117 0.9500 .
C118 H118 0.9500 .
C119 C120 1.377(12) .
C119 H119 0.9500 .
C120 C121 1.389(11) .
C120 H120 0.9500 .
C121 C122 1.379(12) .
C121 C126 1.480(12) .
C122 C123 1.403(13) .
C122 H122 0.9500 .
C123 H123 0.9500 .
C127 C128 1.366(12) .
C127 H127 0.9500 .
C128 C129 1.386(11) .
C128 H128 0.9500 .
C129 C130 1.394(11) .
C129 C142 1.490(11) .
C130 C131 1.391(11) .
C130 H130 0.9500 .
C131 H131 0.9500 .
C132 C133 1.370(11) .
C132 H132 0.9500 .
C133 C134 1.341(11) .
C133 H133 0.9500 .
C134 C135 1.378(11) .
C134 C143 1.515(11) .
C135 C136 1.345(11) .
C135 H135 0.9500 .
C136 H136 0.9500 .
C137 C138 1.393(11) .
C137 H137 0.9500 .
C138 C139 1.368(11) .
C138 H138 0.9500 .
C139 C140 1.379(11) .
C139 C144 1.487(11) .
C140 C141 1.389(11) .
C140 H140 0.9500 .
C141 H141 0.9500 .
C145 H14A 0.9800 .
C145 H14B 0.9800 .
C145 H14C 0.9800 .
C146 H14D 0.9800 .
C146 H14E 0.9800 .
C146 H14F 0.9800 .
C147 C148 1.425(15) .
C147 H14G 0.9900 .
C147 H14H 0.9900 .
C148 H14I 0.9900 .
C148 H14J 0.9900 .
C149 H14K 0.9800 .
C149 H14L 0.9800 .
C149 H14M 0.9800 .
C150 H15Q 0.9800 .
C150 H15R 0.9800 .
C150 H15S 0.9800 .
C157 H15T 0.9800 .
C157 H15U 0.9800 .
C157 H15V 0.9800 .
C158 H15W 0.9800 .
C158 H15X 0.9800 .
C158 H15Y 0.9800 .
C159 C160 1.441(15) .
C159 H15Z 0.9900 .
C159 H116 0.9900 .
C160 H11B 0.9900 .
C160 H11C 0.9900 .
C161 H11D 0.9800 .
C161 H11E 0.9800 .
C161 H11F 0.9800 .
C162 H11G 0.9800 .
C162 H11H 0.9800 .
C162 H11I 0.9800 .
C187 H18V 0.9800 .
C187 H18W 0.9800 .
C187 H18Y 0.9800 .
C188 H18Z 0.9800 .
C188 H11J 0.9800 .
C188 H11K 0.9800 .
C189 C190 1.433(16) .
C189 H11L 0.9900 .
C189 H11M 0.9900 .
C190 H19J 0.9900 .
C190 H19K 0.9900 .
C191 H19L 0.9800 .
C191 H19M 0.9800 .
C191 H19N 0.9800 .
C192 H19O 0.9800 .
C192 H19P 0.9800 .
C192 H19Q 0.9800 .
C193 H19R 0.9800 .
C193 H19S 0.9800 .
C193 H19T 0.9800 .
C194 H19U 0.9800 .
C194 H19V 0.9800 .
C194 H19W 0.9800 .
C195 C196 1.523(13) .
C195 H19X 0.9900 .
C195 H19Y 0.9900 .
C196 H19Z 0.9900 .
C196 H11N 0.9900 .
C197 H11O 0.9800 .
C197 H11P 0.9800 .
C197 H11Q 0.9800 .
C198 H11R 0.9800 .
C198 H11S 0.9800 .
C198 H11T 0.9800 .
C199 H11U 0.9800 .
C199 H11V 0.9800 .
C199 H11W 0.9800 .
C200 H20W 0.9800 .
C200 H20X 0.9800 .
C200 H20Y 0.9800 .
C201 C202 1.410(18) .
C201 H20Z 0.9900 .
C201 H210 0.9900 .
C202 H211 0.9900 .
C202 H212 0.9900 .
C203 H213 0.9800 .
C203 H214 0.9800 .
C203 H215 0.9800 .
C204 H216 0.9800 .
C204 H217 0.9800 .
C204 H218 0.9800 .
C217 C222 1.384(19) .
C217 C218 1.39(2) .
C217 C223 1.42(2) .
C218 C219 1.37(2) .
C218 H21T 0.9500 .
C219 C220 1.48(3) .
C219 H219 0.9500 .
C220 C221 1.44(2) .
C220 H220 0.9500 .
C221 C224 1.43(2) 2_765
C221 C222 1.432(19) .
C222 C222 1.44(3) 2_765
C223 C224 1.37(2) .
C223 H223 0.9500 .
C224 H224 0.9500 .
C225 C226 1.28(2) .
C225 C231 1.37(2) .
C225 C230 1.42(2) .
C226 C227 1.393(16) .
C226 H226 0.9500 .
C227 C228 1.383(16) .
C227 H227 0.9500 .
C228 C229 1.34(2) .
C228 H228 0.9500 .
C229 C230 1.40(2) .
C229 C232 1.48(2) .
C230 C230 1.36(3) 2_655
C231 C232 1.34(2) 2_655
C231 H231 0.9500 .
C232 H232 0.9500 .
N1A O3A 1.126(14) .
N1A O1A 1.282(14) .
N1A O2A 1.345(15) .
N1B O1B 1.194(13) .
N1B O3B 1.202(13) .
N1B O2B 1.329(16) .
N1C O1C 1.133(15) .
N1C O2C 1.245(16) .
N1C O3C 1.325(16) .
N1D O2D 1.229(18) .
N1D O1D 1.268(18) .
N1D O3D 1.270(17) .
N1E O3E 1.231(16) .
N1E O1E 1.236(15) .
N1E O2E 1.255(15) .
N1F O1F 1.180(13) .
N1F O2F 1.184(12) .
N1F O3F 1.288(14) .
NF1 OF2 1.242(15) .
NF1 OF1 1.249(15) .
NF1 OF3 1.308(16) .
N1F' O1F' 1.223(18) .
N1F' O2F' 1.244(19) .
N1F' O3F' 1.262(19) .
N1G O2G 1.185(15) .
N1G O3G 1.215(15) .
N1G O1G 1.283(16) .
N1J O3J 1.217(15) .
N1J O1J 1.253(17) .
N1J O2J 1.254(16) .
N1K O3K 1.130(12) .
N1K O1K 1.260(14) .
N1K O2K 1.276(14) .
N1L O3L 1.182(18) .
N1L O1L 1.253(18) .
N1L O2L 1.288(18) .
N1N O2N 1.243(18) .
N1N O1N 1.251(17) .
N1N O3N 1.252(17) .
N1W O2W 1.217(18) .
N1W O3W 1.274(18) .
N1W O1W 1.280(18) .
N1R O2R 1.244(19) .
N1R O1R 1.255(19) .
N1R O3R 1.262(19) .
N1W' O3W' 1.151(17) .
N1W' O1W' 1.197(17) .
N1W' O2W' 1.247(18) .
N1H O1H 1.240(18) .
N1H O2H 1.244(18) .
N1H O3H 1.279(18) .
O145 O87 1.78(6) .
O87 O284 1.31(5) 2_666
N1I O2I 1.042(15) .
N1I O1I 1.211(16) .
N1I O3I 1.272(16) .
N1O O1O 1.234(17) .
N1O O3O 1.291(19) .
N1O O2O 1.320(17) .
N1S O1S 1.239(16) .
N1S O3S 1.266(17) .
N1S O2S 1.284(18) .
N1T O1T 1.187(16) .
N1T O3T 1.240(16) .
N1T O2T 1.250(17) .
N1M O1M 1.256(18) .
N1M O2M 1.262(18) .
N1M O3M 1.264(18) .
N1U O2U 1.186(16) .
N1U O1U 1.231(16) .
N1U O3U 1.250(15) .
N1Z O2Z 1.224(17) .
N1Z O3Z 1.272(18) .
N1Z O1Z 1.282(18) .
N1V O1V 1.250(18) .
N1V O3V 1.282(18) .
N1V O2V 1.292(18) .
N1V' O1V' 1.258(18) .
N1V' O3V' 1.258(18) .
N1V' O2V' 1.280(18) .
NA1 OA3 1.181(16) .
NA1 OA2 1.191(16) .
NA1 OA1 1.288(16) .
O211 O271 1.27(5) .
N1QN O3QN 1.232(18) .
N1QN O2QN 1.245(18) .
N1QN O1QN 1.263(18) .
N1PN O2PN 1.263(18) .
N1PN O1PN 1.268(18) .
N1PN O3PN 1.273(18) .
