#------------------------------------------------------------------------------
#$Date: 2019-06-13 10:49:00 +0300 (Thu, 13 Jun 2019) $
#$Revision: 215923 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551394.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_1551394
loop_
_publ_author_name
'Felix J. Rizzuto'
'Jonathan R. Nitschke'
_publ_section_title
;
 Stereochemical plasticity modulates cooperative binding in a CoII12L6
 cuboctahedron
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              903
_journal_page_last               908
_journal_paper_doi               10.1038/nchem.2758
_journal_volume                  10
_journal_year                    2017
_chemical_formula_moiety
'(C576 H348 Co12 N96), 5.5(B F4), 18.5(C2 F6 N O4 S2), 2.5(C2 N H3)'
_chemical_formula_sum            'C618 H355.5 B5.5 Co12 F133 N117 O74 S37'
_chemical_formula_weight         15083.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90.408(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.2042(9)
_cell_length_b                   54.2465(18)
_cell_length_c                   40.2935(9)
_cell_measurement_reflns_used    71169
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.3730
_cell_measurement_theta_min      1.4260
_cell_volume                     87875(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Pilatus 2M detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            422285
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        15.365
_diffrn_reflns_theta_max         15.365
_diffrn_reflns_theta_min         2.844
_diffrn_source                   'Diamond beamline I19'
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.7361
_exptl_absorpt_correction_T_min  0.5371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       prism
_exptl_crystal_F_000             30460
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6488
_refine_ls_number_reflns         41581
_refine_ls_number_restraints     18226
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.1492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3951
_refine_ls_wR_factor_ref         0.4133
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                30511
_reflns_number_total             41581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2758-s4.cif
_cod_data_source_block           fjr2b_a_sqd
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C618 H355.50 B5.50 Co12 F133 N117 O74 S37'
_cod_database_code               1551394
_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   0.913
_shelx_estimated_absorpt_t_max   0.947
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Co1 Co 0.72681(6) 0.22186(7) 0.80025(7) 0.2177(12) Uani 1 1 d . . . . .
Co2 Co 0.55109(8) 0.03756(6) 0.84729(9) 0.2432(14) Uani 1 1 d . . . . .
Co3 Co 0.56269(7) 0.07177(5) 0.49809(7) 0.2150(12) Uani 1 1 d . . . . .
Co4 Co 0.63086(6) 0.43419(4) 0.67200(7) 0.1907(10) Uani 1 1 d . . . . .
Co5 Co 0.48484(7) 0.27755(6) 0.34855(6) 0.2010(11) Uani 1 1 d . . . . .
Co6 Co 0.33402(6) 0.45995(5) 0.47706(6) 0.1903(10) Uani 1 1 d . . . . .
Co7 Co 0.13971(5) 0.43942(4) 0.78133(6) 0.1725(9) Uani 1 1 d . . . . .
Co8 Co 0.03018(7) 0.27268(7) 0.58585(8) 0.2311(13) Uani 1 1 d . . . . .
Co9 Co 0.18234(8) 0.09123(6) 0.49035(8) 0.2305(13) Uani 1 1 d . . . . .
Co10 Co 0.44881(11) 0.40578(9) 0.97082(12) 0.318(2) Uani 1 1 d . . . . .
Co11 Co 0.27018(6) 0.21683(6) 1.03652(6) 0.2157(12) Uani 1 1 d . . . . .
Co12 Co 0.17217(7) 0.05792(5) 0.81965(8) 0.2103(11) Uani 1 1 d . . . . .
C100 C -0.0165(6) 0.3145(4) 0.5515(6) 0.318(11) Uani 1 1 d D U . . .
H100 H -0.0159 0.3232 0.5719 0.381 Uiso 1 1 calc R U . . .
C101 C -0.0337(5) 0.3246(4) 0.5236(6) 0.342(12) Uani 1 1 d D U . . .
H101 H -0.0468 0.3391 0.5252 0.410 Uiso 1 1 calc R U . . .
C102 C -0.0299(5) 0.3116(4) 0.4935(6) 0.323(11) Uani 1 1 d D U . . .
H102 H -0.0410 0.3185 0.4748 0.388 Uiso 1 1 calc R U . . .
C103 C -0.0124(6) 0.2907(4) 0.4877(5) 0.300(9) Uani 1 1 d D U . . .
C104 C -0.0070(6) 0.2771(5) 0.4600(6) 0.334(11) Uani 1 1 d D U . . .
H104 H -0.0183 0.2826 0.4407 0.401 Uiso 1 1 calc R U . . .
C105 C 0.0113(6) 0.2575(5) 0.4560(5) 0.345(12) Uani 1 1 d D U . . .
H105 H 0.0136 0.2497 0.4350 0.414 Uiso 1 1 calc R U . . .
C106 C 0.0279(6) 0.2484(4) 0.4859(5) 0.344(10) Uani 1 1 d D U . . .
C107 C 0.0468(7) 0.2273(5) 0.4873(5) 0.378(13) Uani 1 1 d D U . . .
H107 H 0.0486 0.2177 0.4678 0.453 Uiso 1 1 calc R U . . .
C108 C 0.0641(6) 0.2190(4) 0.5165(5) 0.346(11) Uani 1 1 d D U . . .
H108 H 0.0784 0.2051 0.5168 0.415 Uiso 1 1 calc R U . . .
C109 C 0.0573(6) 0.2339(4) 0.5449(5) 0.283(9) Uani 1 1 d D U . . .
C110 C 0.0226(5) 0.2605(4) 0.5155(5) 0.268(8) Uani 1 1 d D U . . .
C111 C 0.0026(5) 0.2823(4) 0.5191(5) 0.256(7) Uani 1 1 d D U . . .
C112 C 0.0742(6) 0.2295(4) 0.5776(4) 0.264(9) Uani 1 1 d D U . . .
H112 H 0.0892 0.2163 0.5816 0.317 Uiso 1 1 calc R U . . .
C113 C 0.0857(4) 0.2471(4) 0.6305(4) 0.201(6) Uani 1 1 d D U . . .
C114 C 0.0721(4) 0.2558(4) 0.6588(4) 0.211(6) Uani 1 1 d D U . . .
H114 H 0.0496 0.2611 0.6589 0.253 Uiso 1 1 calc R U . . .
C115 C 0.0912(4) 0.2572(3) 0.6880(4) 0.205(6) Uani 1 1 d D U . . .
H115 H 0.0813 0.2626 0.7081 0.246 Uiso 1 1 calc R U . . .
C116 C 0.1251(4) 0.2506(3) 0.6876(4) 0.188(5) Uani 1 1 d D U . . .
C117 C 0.1385(4) 0.2421(3) 0.6585(4) 0.196(6) Uani 1 1 d D U . . .
H117 H 0.1615 0.2380 0.6578 0.236 Uiso 1 1 calc R U . . .
C118 C 0.1190(4) 0.2395(3) 0.6298(4) 0.207(6) Uani 1 1 d D U . . .
H118 H 0.1282 0.2327 0.6102 0.249 Uiso 1 1 calc R U . . .
C120 C 0.1045(4) 0.4814(3) 0.7367(4) 0.231(7) Uani 1 1 d D U . . .
H120 H 0.0948 0.4685 0.7240 0.277 Uiso 1 1 calc R U . . .
C121 C 0.0950(4) 0.5074(4) 0.7295(4) 0.264(8) Uani 1 1 d D U . . .
H121 H 0.0795 0.5117 0.7126 0.317 Uiso 1 1 calc R U . . .
C122 C 0.1104(4) 0.5244(4) 0.7493(5) 0.273(9) Uani 1 1 d D U . . .
H122 H 0.1045 0.5411 0.7453 0.328 Uiso 1 1 calc R U . . .
C123 C 0.1336(5) 0.5202(3) 0.7746(5) 0.220(6) Uani 1 1 d D U . . .
C124 C 0.1492(5) 0.5365(3) 0.7961(5) 0.252(8) Uani 1 1 d D U . . .
H124 H 0.1434 0.5534 0.7941 0.302 Uiso 1 1 calc R U . . .
C125 C 0.1726(5) 0.5304(3) 0.8204(5) 0.251(8) Uani 1 1 d D U . . .
H125 H 0.1835 0.5425 0.8335 0.302 Uiso 1 1 calc R U . . .
C126 C 0.1789(5) 0.5057(3) 0.8241(5) 0.225(7) Uani 1 1 d D U . . .
C127 C 0.2006(5) 0.4976(3) 0.8497(5) 0.261(8) Uani 1 1 d D U . . .
H127 H 0.2107 0.5089 0.8647 0.313 Uiso 1 1 calc R U . . .
C128 C 0.2065(5) 0.4722(3) 0.8519(5) 0.253(8) Uani 1 1 d D U . . .
H128 H 0.2213 0.4664 0.8686 0.303 Uiso 1 1 calc R U . . .
C129 C 0.1919(5) 0.4555(3) 0.8309(5) 0.206(6) Uani 1 1 d D U . . .
C130 C 0.1640(4) 0.4883(3) 0.8025(4) 0.185(5) Uani 1 1 d D U . . .
C131 C 0.1404(4) 0.4951(3) 0.7778(4) 0.186(5) Uani 1 1 d D U . . .
C132 C 0.1934(5) 0.4293(3) 0.8291(5) 0.200(6) Uani 1 1 d D U . . .
H132 H 0.2096 0.4209 0.8422 0.240 Uiso 1 1 calc R U . . .
C133 C 0.1769(4) 0.3908(3) 0.8087(4) 0.154(5) Uani 1 1 d D U . . .
C134 C 0.2075(4) 0.3792(3) 0.8076(4) 0.178(5) Uani 1 1 d D U . . .
H134 H 0.2273 0.3888 0.8092 0.214 Uiso 1 1 calc R U . . .
C135 C 0.2099(4) 0.3540(3) 0.8043(4) 0.176(5) Uani 1 1 d D U . . .
H135 H 0.2312 0.3464 0.8035 0.211 Uiso 1 1 calc R U . . .
C136 C 0.1804(4) 0.3393(3) 0.8020(4) 0.172(5) Uani 1 1 d D U . . .
C137 C 0.1498(4) 0.3517(3) 0.8010(4) 0.172(5) Uani 1 1 d D U . . .
H137 H 0.1298 0.3425 0.7985 0.207 Uiso 1 1 calc R U . . .
C138 C 0.1483(4) 0.3763(3) 0.8034(4) 0.171(5) Uani 1 1 d D U . . .
H138 H 0.1274 0.3843 0.8015 0.206 Uiso 1 1 calc R U . . .
C140 C 0.2749(5) 0.1743(4) 1.0902(5) 0.279(9) Uani 1 1 d D U . . .
H140 H 0.2625 0.1648 1.0746 0.334 Uiso 1 1 calc R U . . .
C141 C 0.2831(4) 0.1640(4) 1.1238(5) 0.305(10) Uani 1 1 d D U . . .
H141 H 0.2763 0.1481 1.1310 0.366 Uiso 1 1 calc R U . . .
C142 C 0.3016(4) 0.1800(4) 1.1432(5) 0.272(8) Uani 1 1 d D U . . .
H142 H 0.3078 0.1741 1.1645 0.326 Uiso 1 1 calc R U . . .
C143 C 0.3121(5) 0.2035(4) 1.1355(5) 0.285(8) Uani 1 1 d D U . . .
C144 C 0.3308(5) 0.2180(4) 1.1555(5) 0.299(9) Uani 1 1 d D U . . .
H144 H 0.3374 0.2122 1.1768 0.359 Uiso 1 1 calc R U . . .
C145 C 0.3399(5) 0.2406(4) 1.1452(5) 0.304(9) Uani 1 1 d D U . . .
H145 H 0.3516 0.2512 1.1600 0.365 Uiso 1 1 calc R U . . .
C146 C 0.3320(5) 0.2496(4) 1.1109(5) 0.278(8) Uani 1 1 d D U . . .
C147 C 0.3396(5) 0.2718(4) 1.0977(5) 0.272(8) Uani 1 1 d D U . . .
H147 H 0.3525 0.2830 1.1107 0.326 Uiso 1 1 calc R U . . .
C148 C 0.3295(5) 0.2791(4) 1.0661(5) 0.269(8) Uani 1 1 d D U . . .
H148 H 0.3344 0.2947 1.0567 0.323 Uiso 1 1 calc R U . . .
C149 C 0.3107(5) 0.2603(4) 1.0491(4) 0.230(7) Uani 1 1 d D U . . .
C150 C 0.3123(5) 0.2331(4) 1.0935(4) 0.246(7) Uani 1 1 d D U . . .
C151 C 0.3028(6) 0.2105(4) 1.1031(5) 0.257(7) Uani 1 1 d D U . . .
C152 C 0.2979(5) 0.2648(4) 1.0142(4) 0.231(7) Uani 1 1 d D U . . .
H152 H 0.3028 0.2792 1.0016 0.278 Uiso 1 1 calc R U . . .
C153 C 0.2681(5) 0.2475(4) 0.9694(4) 0.216(7) Uani 1 1 d D U . . .
C154 C 0.2381(5) 0.2358(4) 0.9622(4) 0.240(8) Uani 1 1 d D U . . .
H154 H 0.2257 0.2276 0.9790 0.288 Uiso 1 1 calc R U . . .
C155 C 0.2271(5) 0.2366(4) 0.9296(4) 0.247(8) Uani 1 1 d D U . . .
H155 H 0.2061 0.2294 0.9248 0.296 Uiso 1 1 calc R U . . .
C156 C 0.2442(5) 0.2471(3) 0.9034(4) 0.211(6) Uani 1 1 d D U . . .
C157 C 0.2743(4) 0.2578(3) 0.9119(4) 0.212(6) Uani 1 1 d D U . . .
H157 H 0.2878 0.2644 0.8948 0.255 Uiso 1 1 calc R U . . .
C158 C 0.2857(4) 0.2594(3) 0.9442(4) 0.205(6) Uani 1 1 d D U . . .
H158 H 0.3053 0.2684 0.9493 0.246 Uiso 1 1 calc R U . . .
C160 C 0.1902(5) 0.0132(3) 0.8668(5) 0.261(8) Uani 1 1 d D U . . .
H160 H 0.1959 0.0256 0.8825 0.313 Uiso 1 1 calc R U . . .
C161 C 0.1918(4) -0.0121(4) 0.8773(6) 0.291(10) Uani 1 1 d D U . . .
H161 H 0.1968 -0.0172 0.8993 0.349 Uiso 1 1 calc R U . . .
C162 C 0.1851(3) -0.0279(4) 0.8517(5) 0.252(8) Uani 1 1 d D U . . .
H162 H 0.1857 -0.0448 0.8577 0.303 Uiso 1 1 calc R U . . .
C163 C 0.1776(4) -0.0238(3) 0.8182(5) 0.231(7) Uani 1 1 d D U . . .
C164 C 0.1699(5) -0.0367(4) 0.7887(5) 0.258(8) Uani 1 1 d D U . . .
H164 H 0.1703 -0.0541 0.7913 0.309 Uiso 1 1 calc R U . . .
C165 C 0.1621(6) -0.0293(4) 0.7575(6) 0.288(9) Uani 1 1 d D U . . .
H165 H 0.1569 -0.0406 0.7401 0.346 Uiso 1 1 calc R U . . .
C166 C 0.1625(5) -0.0024(4) 0.7528(5) 0.269(8) Uani 1 1 d D U . . .
C167 C 0.1563(6) 0.0079(4) 0.7219(5) 0.304(9) Uani 1 1 d D U . . .
H167 H 0.1525 -0.0025 0.7033 0.365 Uiso 1 1 calc R U . . .
C168 C 0.1557(6) 0.0338(4) 0.7178(5) 0.304(10) Uani 1 1 d D U . . .
H168 H 0.1510 0.0415 0.6972 0.364 Uiso 1 1 calc R U . . .
C169 C 0.1628(6) 0.0475(4) 0.7476(5) 0.262(8) Uani 1 1 d D U . . .
C170 C 0.1703(5) 0.0120(3) 0.7813(5) 0.235(6) Uani 1 1 d D U . . .
C171 C 0.1773(5) 0.0027(3) 0.8131(5) 0.211(6) Uani 1 1 d D U . . .
C172 C 0.1645(7) 0.0747(3) 0.7483(5) 0.260(8) Uani 1 1 d D U . . .
H172 H 0.1619 0.0849 0.7293 0.312 Uiso 1 1 calc R U . . .
C173 C 0.1784(5) 0.1088(3) 0.7810(4) 0.207(6) Uani 1 1 d D U . . .
C174 C 0.1657(4) 0.1213(3) 0.8091(4) 0.199(6) Uani 1 1 d D U . . .
H174 H 0.1542 0.1127 0.8261 0.239 Uiso 1 1 calc R U . . .
C175 C 0.1706(5) 0.1465(3) 0.8107(4) 0.207(6) Uani 1 1 d D U . . .
H175 H 0.1598 0.1557 0.8275 0.248 Uiso 1 1 calc R U . . .
C176 C 0.1912(4) 0.1590(3) 0.7881(4) 0.186(5) Uani 1 1 d D U . . .
C177 C 0.2044(4) 0.1455(3) 0.7613(4) 0.201(6) Uani 1 1 d D U . . .
H177 H 0.2167 0.1538 0.7447 0.242 Uiso 1 1 calc R U . . .
C178 C 0.1997(4) 0.1208(3) 0.7590(4) 0.195(6) Uani 1 1 d D U . . .
H178 H 0.2109 0.1117 0.7425 0.234 Uiso 1 1 calc R U . . .
C180 C 0.1456(4) 0.2507(3) 0.7193(3) 0.176(5) Uani 1 1 d D U . . .
C181 C 0.1526(4) 0.2733(3) 0.7339(4) 0.180(5) Uani 1 1 d D U . . .
C182 C 0.1456(5) 0.2971(3) 0.7198(4) 0.211(7) Uani 1 1 d D U . . .
H182 H 0.1357 0.3000 0.6987 0.254 Uiso 1 1 calc R U . . .
C183 C 0.1555(5) 0.3151(3) 0.7419(4) 0.208(6) Uani 1 1 d D U . . .
H183 H 0.1531 0.3324 0.7395 0.250 Uiso 1 1 calc R U . . .
C184 C 0.1705(4) 0.3018(3) 0.7697(4) 0.177(5) Uani 1 1 d D U . . .
C185 C 0.1834(4) 0.3122(2) 0.7982(3) 0.171(5) Uani 1 1 d D U . . .
C186 C 0.1995(4) 0.2995(3) 0.8247(4) 0.176(5) Uani 1 1 d D U . . .
C187 C 0.2081(5) 0.3108(3) 0.8555(4) 0.202(6) Uani 1 1 d D U . . .
H187 H 0.2051 0.3277 0.8613 0.243 Uiso 1 1 calc R U . . .
C188 C 0.2213(5) 0.2930(3) 0.8748(4) 0.221(7) Uani 1 1 d D U . . .
H188 H 0.2302 0.2949 0.8965 0.265 Uiso 1 1 calc R U . . .
C189 C 0.2194(5) 0.2710(3) 0.8566(4) 0.196(6) Uani 1 1 d D U . . .
C190 C 0.2292(5) 0.2480(3) 0.8694(4) 0.202(6) Uani 1 1 d D U . . .
C191 C 0.2249(5) 0.2258(3) 0.8530(4) 0.212(6) Uani 1 1 d D U . . .
C192 C 0.2366(6) 0.2023(3) 0.8647(5) 0.242(8) Uani 1 1 d D U . . .
H192 H 0.2495 0.1994 0.8841 0.291 Uiso 1 1 calc R U . . .
C193 C 0.2258(6) 0.1852(3) 0.8432(5) 0.244(8) Uani 1 1 d D U . . .
H193 H 0.2285 0.1679 0.8454 0.293 Uiso 1 1 calc R U . . .
C194 C 0.2092(5) 0.1978(3) 0.8162(4) 0.207(6) Uani 1 1 d D U . . .
C195 C 0.1937(4) 0.1867(2) 0.7891(4) 0.183(5) Uani 1 1 d D U . . .
C196 C 0.1772(4) 0.1985(3) 0.7616(4) 0.167(5) Uani 1 1 d D U . . .
C197 C 0.1570(4) 0.1860(3) 0.7368(4) 0.187(5) Uani 1 1 d D U . . .
H197 H 0.1536 0.1688 0.7342 0.224 Uiso 1 1 calc R U . . .
C198 C 0.1442(4) 0.2043(3) 0.7185(4) 0.186(5) Uani 1 1 d D U . . .
H198 H 0.1297 0.2022 0.7000 0.224 Uiso 1 1 calc R U . . .
C199 C 0.1556(4) 0.2275(3) 0.7306(4) 0.167(5) Uani 1 1 d D U . . .
N100 N -0.0008(5) 0.2922(4) 0.5488(4) 0.260(7) Uani 1 1 d D U . . .
N101 N 0.0367(4) 0.2528(3) 0.5452(4) 0.251(6) Uani 1 1 d D U . . .
N102 N 0.0664(4) 0.2456(3) 0.6002(4) 0.229(6) Uani 1 1 d D U . . .
N103 N 0.1269(3) 0.4759(2) 0.7612(4) 0.192(5) Uani 1 1 d D U . . .
N104 N 0.1698(3) 0.4620(2) 0.8067(4) 0.189(5) Uani 1 1 d D U . . .
N105 N 0.1741(3) 0.4164(2) 0.8105(3) 0.169(4) Uani 1 1 d D U . . .
N106 N 0.2851(5) 0.1966(4) 1.0825(4) 0.262(7) Uani 1 1 d D U . . .
N107 N 0.3020(3) 0.2380(3) 1.0606(3) 0.215(5) Uani 1 1 d D U . . .
N108 N 0.2787(4) 0.2461(3) 1.0030(3) 0.222(6) Uani 1 1 d D U . . .
N109 N 0.1811(4) 0.0204(2) 0.8357(4) 0.203(5) Uani 1 1 d D U . . .
N110 N 0.1694(4) 0.0375(3) 0.7771(4) 0.221(5) Uani 1 1 d D U . . .
N111 N 0.1703(4) 0.0828(2) 0.7786(4) 0.214(5) Uani 1 1 d D U . . .
N112 N 0.1687(3) 0.2768(2) 0.7639(3) 0.173(4) Uani 1 1 d D U . . .
H11A H 0.1765 0.2652 0.7770 0.208 Uiso 0.5 1 calc R U P A 1
N113 N 0.2044(3) 0.2751(2) 0.8261(3) 0.179(4) Uani 1 1 d D U . B 1
H113 H 0.1993 0.2641 0.8109 0.215 Uiso 0.5 1 calc R U P B 2
N114 N 0.2090(4) 0.2224(2) 0.8229(3) 0.197(5) Uani 1 1 d D U . . .
H11B H 0.2003 0.2341 0.8104 0.236 Uiso 0.5 1 calc R U P C 1
N115 N 0.1755(3) 0.2239(2) 0.7590(3) 0.172(4) Uani 1 1 d D U . D 1
H11C H 0.1846 0.2351 0.7720 0.206 Uiso 0.5 1 calc R U P D 2
C200 C 0.1669(6) 0.0845(6) 0.4107(5) 0.318(11) Uani 1 1 d D U . . .
H200 H 0.1883 0.0772 0.4090 0.381 Uiso 1 1 calc R U . . .
C201 C 0.1459(7) 0.0860(6) 0.3821(6) 0.347(12) Uani 1 1 d D U . . .
H201 H 0.1517 0.0785 0.3616 0.417 Uiso 1 1 calc R U . . .
C202 C 0.1157(7) 0.0992(7) 0.3862(6) 0.339(11) Uani 1 1 d D U . . .
H202 H 0.1023 0.1009 0.3669 0.406 Uiso 1 1 calc R U . . .
C203 C 0.1035(6) 0.1097(6) 0.4144(6) 0.313(9) Uani 1 1 d D U . . .
C204 C 0.0760(7) 0.1237(7) 0.4211(7) 0.359(12) Uani 1 1 d D U . . .
H204 H 0.0634 0.1289 0.4024 0.431 Uiso 1 1 calc R U . . .
C205 C 0.0649(5) 0.1308(6) 0.4496(6) 0.315(10) Uani 1 1 d D U . . .
H205 H 0.0431 0.1371 0.4521 0.378 Uiso 1 1 calc R U . . .
C206 C 0.0882(5) 0.1284(5) 0.4779(6) 0.292(9) Uani 1 1 d D U . . .
C207 C 0.0835(5) 0.1370(6) 0.5097(6) 0.310(10) Uani 1 1 d D U . . .
H207 H 0.0626 0.1445 0.5142 0.372 Uiso 1 1 calc R U . . .
C208 C 0.1070(5) 0.1357(5) 0.5369(6) 0.325(10) Uani 1 1 d D U . . .
H208 H 0.1030 0.1419 0.5585 0.390 Uiso 1 1 calc R U . . .
C209 C 0.1373(5) 0.1237(5) 0.5269(5) 0.266(9) Uani 1 1 d D U . . .
C210 C 0.1174(5) 0.1162(4) 0.4727(5) 0.245(7) Uani 1 1 d D U . . .
C211 C 0.1275(5) 0.1057(4) 0.4416(5) 0.255(7) Uani 1 1 d D U . . .
C212 C 0.1639(4) 0.1176(4) 0.5512(5) 0.254(8) Uani 1 1 d D U . . .
H212 H 0.1621 0.1213 0.5742 0.304 Uiso 1 1 calc R U . . .
C213 C 0.2200(4) 0.1056(3) 0.5589(4) 0.187(6) Uani 1 1 d D U . . .
C214 C 0.2292(4) 0.1245(3) 0.5787(4) 0.198(6) Uani 1 1 d D U . . .
H214 H 0.2152 0.1385 0.5805 0.237 Uiso 1 1 calc R U . . .
C215 C 0.2593(4) 0.1239(3) 0.5966(4) 0.205(6) Uani 1 1 d D U . . .
H215 H 0.2668 0.1380 0.6084 0.247 Uiso 1 1 calc R U . . .
C216 C 0.2781(3) 0.1019(3) 0.5969(4) 0.177(5) Uani 1 1 d D U . . .
C217 C 0.2694(4) 0.0830(3) 0.5762(4) 0.184(5) Uani 1 1 d D U . . .
H217 H 0.2830 0.0688 0.5748 0.221 Uiso 1 1 calc R U . . .
C218 C 0.2406(4) 0.0847(3) 0.5572(4) 0.202(6) Uani 1 1 d D U . . .
H218 H 0.2347 0.0715 0.5428 0.242 Uiso 1 1 calc R U . . .
C220 C 0.0954(5) 0.0431(3) 0.8061(5) 0.277(9) Uani 1 1 d D U . . .
H220 H 0.1022 0.0380 0.7847 0.332 Uiso 1 1 calc R U . . .
C221 C 0.0603(5) 0.0394(3) 0.8167(6) 0.301(9) Uani 1 1 d D U . . .
H221 H 0.0438 0.0321 0.8029 0.361 Uiso 1 1 calc R U . . .
C222 C 0.0542(5) 0.0476(3) 0.8481(6) 0.308(10) Uani 1 1 d D U . . .
H222 H 0.0320 0.0453 0.8552 0.370 Uiso 1 1 calc R U . . .
C223 C 0.0754(5) 0.0588(4) 0.8716(6) 0.283(8) Uani 1 1 d D U . . .
C224 C 0.0702(5) 0.0662(4) 0.9038(6) 0.300(9) Uani 1 1 d D U . . .
H224 H 0.0488 0.0630 0.9128 0.360 Uiso 1 1 calc R U . . .
C225 C 0.0930(5) 0.0777(4) 0.9243(6) 0.301(9) Uani 1 1 d D U . . .
H225 H 0.0876 0.0838 0.9457 0.362 Uiso 1 1 calc R U . . .
C226 C 0.1247(5) 0.0797(4) 0.9107(5) 0.277(8) Uani 1 1 d D U . . .
C227 C 0.1515(5) 0.0910(4) 0.9287(5) 0.266(8) Uani 1 1 d D U . . .
H227 H 0.1476 0.0970 0.9505 0.319 Uiso 1 1 calc R U . . .
C228 C 0.1826(5) 0.0935(3) 0.9153(4) 0.246(7) Uani 1 1 d D U . . .
H228 H 0.1995 0.1019 0.9274 0.295 Uiso 1 1 calc R U . . .
C229 C 0.1894(4) 0.0838(4) 0.8844(5) 0.218(7) Uani 1 1 d D U . . .
C230 C 0.1318(4) 0.0713(3) 0.8783(5) 0.241(6) Uani 1 1 d D U . . .
C231 C 0.1072(5) 0.0608(5) 0.8579(5) 0.267(7) Uani 1 1 d D U . . .
C232 C 0.2187(4) 0.0845(3) 0.8651(4) 0.212(7) Uani 1 1 d D U . . .
H232 H 0.2383 0.0917 0.8743 0.254 Uiso 1 1 calc R U . . .
C233 C 0.2481(4) 0.0786(3) 0.8157(4) 0.174(5) Uani 1 1 d D U . . .
C234 C 0.2651(4) 0.1009(3) 0.8147(4) 0.178(5) Uani 1 1 d D U . . .
H234 H 0.2612 0.1127 0.8316 0.214 Uiso 1 1 calc R U . . .
C235 C 0.2876(4) 0.1061(3) 0.7898(4) 0.184(6) Uani 1 1 d D U . . .
H235 H 0.2964 0.1223 0.7880 0.220 Uiso 1 1 calc R U . . .
C236 C 0.2977(4) 0.0877(3) 0.7669(4) 0.170(5) Uani 1 1 d D U . . .
C237 C 0.2799(4) 0.0650(3) 0.7681(4) 0.189(6) Uani 1 1 d D U . . .
H237 H 0.2843 0.0526 0.7520 0.227 Uiso 1 1 calc R U . . .
C238 C 0.2567(4) 0.0607(3) 0.7919(4) 0.203(6) Uani 1 1 d D U . . .
H238 H 0.2460 0.0451 0.7925 0.243 Uiso 1 1 calc R U . . .
C240 C 0.5549(7) 0.0101(6) 0.9161(7) 0.344(12) Uani 1 1 d D U . . .
H240 H 0.5315 0.0078 0.9142 0.413 Uiso 1 1 calc R U . . .
C241 C 0.5740(7) -0.0026(6) 0.9430(7) 0.377(13) Uani 1 1 d D U . . .
H241 H 0.5659 -0.0169 0.9541 0.453 Uiso 1 1 calc R U . . .
C242 C 0.6047(7) 0.0081(6) 0.9506(7) 0.343(12) Uani 1 1 d D U . . .
H242 H 0.6150 0.0043 0.9712 0.412 Uiso 1 1 calc R U . . .
C243 C 0.6211(6) 0.0243(5) 0.9291(6) 0.312(10) Uani 1 1 d D U . . .
C244 C 0.6524(6) 0.0319(6) 0.9345(7) 0.324(11) Uani 1 1 d D U . . .
H244 H 0.6644 0.0267 0.9536 0.389 Uiso 1 1 calc R U . . .
C245 C 0.6667(6) 0.0472(5) 0.9123(6) 0.295(9) Uani 1 1 d D U . . .
H245 H 0.6893 0.0517 0.9154 0.354 Uiso 1 1 calc R U . . .
C246 C 0.6482(6) 0.0572(5) 0.8829(6) 0.284(9) Uani 1 1 d D U . . .
C247 C 0.6602(5) 0.0716(5) 0.8585(6) 0.298(10) Uani 1 1 d D U . . .
H247 H 0.6827 0.0768 0.8597 0.357 Uiso 1 1 calc R U . . .
C248 C 0.6408(5) 0.0791(4) 0.8317(6) 0.286(9) Uani 1 1 d D U . . .
H248 H 0.6489 0.0897 0.8148 0.344 Uiso 1 1 calc R U . . .
C249 C 0.6074(5) 0.0696(4) 0.8316(5) 0.254(8) Uani 1 1 d D U . . .
C250 C 0.6160(5) 0.0478(4) 0.8806(5) 0.267(8) Uani 1 1 d D U . . .
C251 C 0.6005(6) 0.0329(5) 0.9033(6) 0.279(8) Uani 1 1 d D U . . .
C252 C 0.5821(4) 0.0776(4) 0.8059(5) 0.247(8) Uani 1 1 d D U . . .
H252 H 0.5861 0.0901 0.7899 0.297 Uiso 1 1 calc R U . . .
C253 C 0.5269(4) 0.0718(3) 0.7868(4) 0.197(6) Uani 1 1 d D U . . .
C254 C 0.5203(4) 0.0964(3) 0.7797(4) 0.204(6) Uani 1 1 d D U . . .
H254 H 0.5345 0.1090 0.7880 0.245 Uiso 1 1 calc R U . . .
C255 C 0.4927(4) 0.1025(3) 0.7602(4) 0.190(6) Uani 1 1 d D U . . .
H255 H 0.4887 0.1193 0.7550 0.228 Uiso 1 1 calc R U . . .
C256 C 0.4707(4) 0.0847(3) 0.7482(4) 0.180(5) Uani 1 1 d D U . . .
C257 C 0.4769(4) 0.0608(3) 0.7581(5) 0.216(7) Uani 1 1 d D U . . .
H257 H 0.4616 0.0484 0.7513 0.259 Uiso 1 1 calc R U . . .
C258 C 0.5038(4) 0.0537(3) 0.7774(5) 0.215(7) Uani 1 1 d D U . . .
H258 H 0.5067 0.0370 0.7840 0.258 Uiso 1 1 calc R U . . .
C260 C 0.6385(5) 0.0548(5) 0.4986(6) 0.288(9) Uani 1 1 d D U . . .
H260 H 0.6334 0.0468 0.5189 0.345 Uiso 1 1 calc R U . . .
C261 C 0.6720(6) 0.0535(6) 0.4864(7) 0.344(11) Uani 1 1 d D U . . .
H261 H 0.6902 0.0472 0.4989 0.413 Uiso 1 1 calc R U . . .
C262 C 0.6746(6) 0.0622(6) 0.4547(7) 0.327(11) Uani 1 1 d D U . . .
H262 H 0.6945 0.0576 0.4438 0.392 Uiso 1 1 calc R U . . .
C263 C 0.6532(6) 0.0769(6) 0.4355(6) 0.303(9) Uani 1 1 d D U . . .
C264 C 0.6538(6) 0.0911(6) 0.4057(7) 0.322(11) Uani 1 1 d D U . . .
H264 H 0.6751 0.0929 0.3958 0.387 Uiso 1 1 calc R U . . .
C265 C 0.6284(6) 0.1022(6) 0.3895(6) 0.320(10) Uani 1 1 d D U . . .
H265 H 0.6303 0.1085 0.3676 0.384 Uiso 1 1 calc R U . . .
C266 C 0.5970(6) 0.1035(6) 0.4091(6) 0.309(9) Uani 1 1 d D U . . .
C267 C 0.5694(6) 0.1146(5) 0.3954(5) 0.301(9) Uani 1 1 d D U . . .
H267 H 0.5701 0.1205 0.3732 0.361 Uiso 1 1 calc R U . . .
C268 C 0.5401(6) 0.1173(4) 0.4141(5) 0.283(8) Uani 1 1 d D U . . .
H268 H 0.5220 0.1272 0.4067 0.339 Uiso 1 1 calc R U . . .
C269 C 0.5393(5) 0.1043(4) 0.4446(5) 0.223(7) Uani 1 1 d D U . . .
C270 C 0.5938(5) 0.0891(4) 0.4385(5) 0.260(7) Uani 1 1 d D U . . .
C271 C 0.6213(5) 0.0767(5) 0.4524(6) 0.280(8) Uani 1 1 d D U . . .
C272 C 0.5112(5) 0.1064(3) 0.4688(4) 0.216(7) Uani 1 1 d D U . . .
H272 H 0.4917 0.1159 0.4650 0.260 Uiso 1 1 calc R U . . .
C273 C 0.4933(4) 0.0965(3) 0.5225(4) 0.170(5) Uani 1 1 d D U . . .
C274 C 0.4924(4) 0.0770(3) 0.5456(4) 0.183(6) Uani 1 1 d D U . . .
H274 H 0.5063 0.0630 0.5431 0.220 Uiso 1 1 calc R U . . .
C275 C 0.4706(4) 0.0789(3) 0.5719(4) 0.186(6) Uani 1 1 d D U . . .
H275 H 0.4685 0.0654 0.5867 0.223 Uiso 1 1 calc R U . . .
C276 C 0.4514(3) 0.1004(3) 0.5777(3) 0.162(5) Uani 1 1 d D U . . .
C277 C 0.4544(4) 0.1191(3) 0.5545(4) 0.181(6) Uani 1 1 d D U . . .
H277 H 0.4411 0.1335 0.5569 0.218 Uiso 1 1 calc R U . . .
C278 C 0.4759(4) 0.1178(3) 0.5281(4) 0.175(5) Uani 1 1 d D U . . .
H278 H 0.4786 0.1316 0.5139 0.210 Uiso 1 1 calc R U . . .
C280 C 0.3077(3) 0.1004(3) 0.6201(3) 0.169(5) Uani 1 1 d D U . . .
C281 C 0.3004(3) 0.0985(3) 0.6536(3) 0.165(5) Uani 1 1 d D U . . .
C282 C 0.2684(3) 0.0965(3) 0.6684(4) 0.169(5) Uani 1 1 d D U . . .
H282 H 0.2479 0.0967 0.6565 0.203 Uiso 1 1 calc R U . . .
C283 C 0.2714(3) 0.0941(3) 0.7016(4) 0.195(6) Uani 1 1 d D U . . .
H283 H 0.2539 0.0920 0.7171 0.234 Uiso 1 1 calc R U . . .
C284 C 0.3070(3) 0.0955(3) 0.7088(3) 0.167(5) Uani 1 1 d D U . . .
C285 C 0.3212(3) 0.0931(3) 0.7398(3) 0.162(4) Uani 1 1 d D U . . .
C286 C 0.3558(3) 0.0942(3) 0.7476(3) 0.154(4) Uani 1 1 d D U . . .
C287 C 0.3702(4) 0.0907(3) 0.7793(3) 0.175(5) Uani 1 1 d D U . . .
H287 H 0.3583 0.0890 0.7995 0.210 Uiso 1 1 calc R U . . .
C288 C 0.4032(4) 0.0902(3) 0.7762(3) 0.176(5) Uani 1 1 d D U . . .
H288 H 0.4191 0.0883 0.7936 0.211 Uiso 1 1 calc R U . . .
C289 C 0.4101(3) 0.0930(3) 0.7419(4) 0.162(5) Uani 1 1 d D U . . .
C290 C 0.4413(3) 0.0919(3) 0.7262(3) 0.167(5) Uani 1 1 d D U . . .
C291 C 0.4486(4) 0.0956(3) 0.6929(3) 0.179(5) Uani 1 1 d D U . . .
C292 C 0.4814(4) 0.0963(4) 0.6779(4) 0.208(7) Uani 1 1 d D U . . .
H292 H 0.5021 0.0955 0.6894 0.250 Uiso 1 1 calc R U . . .
C293 C 0.4772(3) 0.0982(4) 0.6452(4) 0.205(6) Uani 1 1 d D U . . .
H293 H 0.4943 0.0981 0.6290 0.245 Uiso 1 1 calc R U . . .
C294 C 0.4421(4) 0.1003(3) 0.6386(3) 0.162(5) Uani 1 1 d D U . . .
C295 C 0.4276(3) 0.1007(3) 0.6067(3) 0.163(5) Uani 1 1 d D U . . .
C296 C 0.3929(3) 0.1025(3) 0.5992(3) 0.169(5) Uani 1 1 d D U . . .
C297 C 0.3793(4) 0.1037(3) 0.5659(3) 0.191(6) Uani 1 1 d D U . . .
H297 H 0.3910 0.1045 0.5456 0.229 Uiso 1 1 calc R U . . .
C298 C 0.3453(4) 0.1033(3) 0.5705(3) 0.191(6) Uani 1 1 d D U . . .
H298 H 0.3290 0.1038 0.5534 0.230 Uiso 1 1 calc R U . . .
C299 C 0.3387(3) 0.1021(3) 0.6053(3) 0.164(5) Uani 1 1 d D U . . .
N200 N 0.1566(5) 0.0935(4) 0.4406(4) 0.260(7) Uani 1 1 d D U . . .
N201 N 0.1412(3) 0.1127(3) 0.4980(4) 0.225(6) Uani 1 1 d D U . . .
N202 N 0.1901(4) 0.1068(3) 0.5386(3) 0.209(6) Uani 1 1 d D U . . .
N203 N 0.1182(4) 0.0537(4) 0.8273(5) 0.256(7) Uani 1 1 d D U . . .
N204 N 0.1655(4) 0.0732(3) 0.8650(4) 0.215(5) Uani 1 1 d D U . . .
N205 N 0.2197(3) 0.0757(3) 0.8354(4) 0.192(5) Uani 1 1 d D U . . .
N206 N 0.5706(5) 0.0245(4) 0.8949(5) 0.291(8) Uani 1 1 d D U . . .
N207 N 0.5946(4) 0.0543(3) 0.8548(4) 0.236(6) Uani 1 1 d D U . . .
N208 N 0.5537(4) 0.0652(3) 0.8083(4) 0.214(6) Uani 1 1 d D U . . .
N209 N 0.6137(4) 0.0671(4) 0.4820(5) 0.291(8) Uani 1 1 d D U . . .
N210 N 0.5641(4) 0.0917(3) 0.4569(4) 0.244(6) Uani 1 1 d D U . . .
N211 N 0.5171(3) 0.0936(3) 0.4957(3) 0.201(5) Uani 1 1 d D U . . .
N212 N 0.3234(3) 0.0978(2) 0.6793(3) 0.161(4) Uani 1 1 d D U . . .
H21A H 0.3451 0.0987 0.6770 0.194 Uiso 0.5 1 calc R U P E 1
N213 N 0.3803(3) 0.0952(2) 0.7245(3) 0.150(4) Uani 1 1 d D U . F 1
H213 H 0.3778 0.0969 0.7029 0.181 Uiso 0.5 1 calc R U P F 2
N214 N 0.4255(3) 0.0982(2) 0.6675(3) 0.156(4) Uani 1 1 d D U . . .
H21B H 0.4037 0.0984 0.6698 0.187 Uiso 0.5 1 calc R U P G 1
N215 N 0.3686(3) 0.1010(2) 0.6227(3) 0.173(4) Uani 1 1 d D U . H 1
H21C H 0.3713 0.0996 0.6443 0.207 Uiso 0.5 1 calc R U P H 2
C300 C 0.4746(8) 0.2512(5) 0.2767(6) 0.354(12) Uani 1 1 d D U . . .
H300 H 0.4861 0.2376 0.2860 0.424 Uiso 1 1 calc R U . . .
C301 C 0.4662(10) 0.2509(6) 0.2419(6) 0.410(14) Uani 1 1 d D U . . .
H301 H 0.4747 0.2392 0.2265 0.492 Uiso 1 1 calc R U . . .
C302 C 0.4435(11) 0.2701(6) 0.2333(7) 0.405(14) Uani 1 1 d D U . . .
H302 H 0.4302 0.2674 0.2140 0.487 Uiso 1 1 calc R U . . .
C303 C 0.4387(9) 0.2920(5) 0.2494(6) 0.326(10) Uani 1 1 d D U . . .
C304 C 0.4221(9) 0.3130(5) 0.2409(6) 0.325(11) Uani 1 1 d D U . . .
H304 H 0.4144 0.3138 0.2185 0.390 Uiso 1 1 calc R U . . .
C305 C 0.4154(7) 0.3320(5) 0.2590(5) 0.297(9) Uani 1 1 d D U . . .
H305 H 0.4038 0.3459 0.2504 0.357 Uiso 1 1 calc R U . . .
C306 C 0.4266(6) 0.3309(4) 0.2939(5) 0.253(7) Uani 1 1 d D U . . .
C307 C 0.4229(6) 0.3497(4) 0.3160(5) 0.278(8) Uani 1 1 d D U . . .
H307 H 0.4128 0.3646 0.3086 0.333 Uiso 1 1 calc R U . . .
C308 C 0.4334(5) 0.3480(4) 0.3499(5) 0.253(8) Uani 1 1 d D U . . .
H308 H 0.4291 0.3603 0.3661 0.304 Uiso 1 1 calc R U . . .
C309 C 0.4512(5) 0.3258(4) 0.3571(4) 0.211(6) Uani 1 1 d D U . . .
C310 C 0.4446(5) 0.3105(4) 0.3041(4) 0.224(6) Uani 1 1 d D U . . .
C311 C 0.4526(6) 0.2901(4) 0.2829(5) 0.255(7) Uani 1 1 d D U . . .
C312 C 0.4651(4) 0.3207(3) 0.3906(4) 0.191(6) Uani 1 1 d D U . . .
H312 H 0.4626 0.3317 0.4088 0.229 Uiso 1 1 calc R U . . .
C313 C 0.4922(4) 0.2918(3) 0.4252(4) 0.169(5) Uani 1 1 d D U . . .
C314 C 0.4760(4) 0.2987(3) 0.4531(3) 0.171(5) Uani 1 1 d D U . . .
H314 H 0.4570 0.3090 0.4518 0.206 Uiso 1 1 calc R U . . .
C315 C 0.4879(4) 0.2904(3) 0.4843(3) 0.179(5) Uani 1 1 d D U . . .
H315 H 0.4764 0.2947 0.5039 0.215 Uiso 1 1 calc R U . . .
C316 C 0.5170(4) 0.2756(3) 0.4861(3) 0.179(5) Uani 1 1 d D U . . .
C317 C 0.5325(4) 0.2690(3) 0.4573(4) 0.187(6) Uani 1 1 d D U . . .
H317 H 0.5516 0.2587 0.4582 0.224 Uiso 1 1 calc R U . . .
C318 C 0.5207(4) 0.2769(3) 0.4268(4) 0.193(6) Uani 1 1 d D U . . .
H318 H 0.5319 0.2723 0.4070 0.232 Uiso 1 1 calc R U . . .
C320 C 0.5223(5) 0.0376(3) 0.4458(5) 0.214(6) Uani 1 1 d D U . . .
H320 H 0.5150 0.0524 0.4355 0.257 Uiso 1 1 calc R U . . .
C321 C 0.5138(5) 0.0131(3) 0.4305(5) 0.218(7) Uani 1 1 d D U . . .
H321 H 0.5029 0.0116 0.4096 0.262 Uiso 1 1 calc R U . . .
C322 C 0.5231(5) -0.0073(3) 0.4495(5) 0.225(7) Uani 1 1 d D U . . .
H322 H 0.5171 -0.0229 0.4407 0.270 Uiso 1 1 calc R U . . .
C323 C 0.5402(6) -0.0076(3) 0.4801(5) 0.230(7) Uani 1 1 d D U . . .
C324 C 0.5481(6) -0.0271(3) 0.5004(5) 0.243(7) Uani 1 1 d D U . . .
H324 H 0.5424 -0.0432 0.4933 0.292 Uiso 1 1 calc R U . . .
C325 C 0.5643(7) -0.0243(4) 0.5313(6) 0.269(8) Uani 1 1 d D U . . .
H325 H 0.5715 -0.0381 0.5440 0.323 Uiso 1 1 calc R U . . .
C326 C 0.5690(6) -0.0004(4) 0.5421(6) 0.250(7) Uani 1 1 d D U . . .
C327 C 0.5842(7) 0.0045(4) 0.5738(6) 0.294(9) Uani 1 1 d D U . . .
H327 H 0.5909 -0.0087 0.5878 0.353 Uiso 1 1 calc R U . . .
C328 C 0.5890(7) 0.0286(4) 0.5836(5) 0.286(9) Uani 1 1 d D U . . .
H328 H 0.5982 0.0317 0.6050 0.343 Uiso 1 1 calc R U . . .
C329 C 0.5809(7) 0.0485(3) 0.5636(5) 0.257(8) Uani 1 1 d D U . . .
C330 C 0.5619(5) 0.0201(3) 0.5218(5) 0.223(6) Uani 1 1 d D U . . .
C331 C 0.5463(5) 0.0166(3) 0.4909(5) 0.222(6) Uani 1 1 d D U . . .
C332 C 0.5811(6) 0.0745(3) 0.5682(5) 0.246(8) Uani 1 1 d D U . . .
H332 H 0.5867 0.0811 0.5894 0.295 Uiso 1 1 calc R U . . .
C333 C 0.5709(4) 0.1145(3) 0.5499(5) 0.189(6) Uani 1 1 d D U . . .
C334 C 0.5567(4) 0.1235(3) 0.5786(4) 0.200(6) Uani 1 1 d D U . . .
H334 H 0.5479 0.1122 0.5943 0.241 Uiso 1 1 calc R U . . .
C335 C 0.5548(4) 0.1486(3) 0.5850(4) 0.205(6) Uani 1 1 d D U . . .
H335 H 0.5459 0.1543 0.6054 0.246 Uiso 1 1 calc R U . . .
C336 C 0.5665(4) 0.1661(3) 0.5610(4) 0.194(6) Uani 1 1 d D U . . .
C337 C 0.5800(5) 0.1567(3) 0.5313(4) 0.208(6) Uani 1 1 d D U . . .
H337 H 0.5881 0.1677 0.5149 0.249 Uiso 1 1 calc R U . . .
C338 C 0.5815(5) 0.1317(3) 0.5261(4) 0.193(6) Uani 1 1 d D U . . .
H338 H 0.5899 0.1258 0.5056 0.232 Uiso 1 1 calc R U . . .
C340 C 0.7620(7) 0.2487(4) 0.8590(6) 0.290(10) Uani 1 1 d D U . . .
H340 H 0.7606 0.2631 0.8457 0.348 Uiso 1 1 calc R U . . .
C341 C 0.7790(7) 0.2495(4) 0.8923(6) 0.309(10) Uani 1 1 d D U . . .
H341 H 0.7900 0.2638 0.9005 0.370 Uiso 1 1 calc R U . . .
C342 C 0.7770(8) 0.2274(4) 0.9101(6) 0.318(11) Uani 1 1 d D U . . .
H342 H 0.7841 0.2278 0.9326 0.381 Uiso 1 1 calc R U . . .
C343 C 0.7655(7) 0.2048(4) 0.8977(5) 0.270(8) Uani 1 1 d D U . . .
C344 C 0.7653(7) 0.1838(4) 0.9149(5) 0.273(9) Uani 1 1 d D U . . .
H344 H 0.7757 0.1833 0.9362 0.328 Uiso 1 1 calc R U . . .
C345 C 0.7507(7) 0.1633(4) 0.9030(5) 0.282(9) Uani 1 1 d D U . . .
H345 H 0.7510 0.1486 0.9158 0.339 Uiso 1 1 calc R U . . .
C346 C 0.7339(6) 0.1635(4) 0.8696(5) 0.277(9) Uani 1 1 d D U . . .
C347 C 0.7143(7) 0.1459(4) 0.8567(6) 0.301(9) Uani 1 1 d D U . . .
H347 H 0.7090 0.1319 0.8699 0.362 Uiso 1 1 calc R U . . .
C348 C 0.7014(7) 0.1474(4) 0.8243(6) 0.303(10) Uani 1 1 d D U . . .
H348 H 0.6919 0.1338 0.8127 0.364 Uiso 1 1 calc R U . . .
C349 C 0.7043(7) 0.1716(4) 0.8109(5) 0.272(9) Uani 1 1 d D U . . .
C350 C 0.7350(6) 0.1867(4) 0.8549(5) 0.245(7) Uani 1 1 d D U . . .
C351 C 0.7498(6) 0.2075(4) 0.8668(5) 0.235(7) Uani 1 1 d D U . . .
C352 C 0.6869(6) 0.1783(4) 0.7789(5) 0.251(8) Uani 1 1 d D U . . .
H352 H 0.6733 0.1671 0.7666 0.302 Uiso 1 1 calc R U . . .
C353 C 0.6726(4) 0.2111(3) 0.7437(4) 0.193(6) Uani 1 1 d D U . . .
C354 C 0.6876(4) 0.2277(4) 0.7221(4) 0.212(6) Uani 1 1 d D U . . .
H354 H 0.7101 0.2328 0.7248 0.254 Uiso 1 1 calc R U . . .
C355 C 0.6673(4) 0.2365(3) 0.6962(4) 0.211(7) Uani 1 1 d D U . . .
H355 H 0.6769 0.2471 0.6802 0.253 Uiso 1 1 calc R U . . .
C356 C 0.6339(4) 0.2304(3) 0.6929(4) 0.188(6) Uani 1 1 d D U . . .
C357 C 0.6198(4) 0.2144(3) 0.7160(4) 0.190(6) Uani 1 1 d D U . . .
H357 H 0.5973 0.2093 0.7136 0.229 Uiso 1 1 calc R U . . .
C358 C 0.6386(4) 0.2061(3) 0.7424(4) 0.201(6) Uani 1 1 d D U . . .
H358 H 0.6284 0.1970 0.7597 0.241 Uiso 1 1 calc R U . . .
C360 C 0.6686(7) 0.4643(4) 0.7284(7) 0.333(11) Uani 1 1 d D U . . .
H360 H 0.6803 0.4493 0.7313 0.400 Uiso 1 1 calc R U . . .
C361 C 0.6770(8) 0.4847(5) 0.7502(8) 0.364(13) Uani 1 1 d D U . . .
H361 H 0.6913 0.4836 0.7690 0.437 Uiso 1 1 calc R U . . .
C362 C 0.6614(8) 0.5055(5) 0.7398(8) 0.348(11) Uani 1 1 d D U . . .
H362 H 0.6696 0.5200 0.7501 0.418 Uiso 1 1 calc R U . . .
C363 C 0.6355(7) 0.5098(4) 0.7169(7) 0.314(9) Uani 1 1 d D U . . .
C364 C 0.6132(7) 0.5286(4) 0.7059(7) 0.322(10) Uani 1 1 d D U . . .
H364 H 0.6135 0.5433 0.7187 0.386 Uiso 1 1 calc R U . . .
C365 C 0.5918(7) 0.5284(4) 0.6799(7) 0.312(9) Uani 1 1 d D U . . .
H365 H 0.5814 0.5431 0.6724 0.374 Uiso 1 1 calc R U . . .
C366 C 0.5852(6) 0.5044(4) 0.6636(6) 0.281(8) Uani 1 1 d D U . . .
C367 C 0.5614(6) 0.5012(4) 0.6399(6) 0.295(8) Uani 1 1 d D U . . .
H367 H 0.5482 0.5151 0.6341 0.355 Uiso 1 1 calc R U . . .
C368 C 0.5548(5) 0.4790(4) 0.6234(6) 0.274(8) Uani 1 1 d D U . . .
H368 H 0.5384 0.4771 0.6066 0.328 Uiso 1 1 calc R U . . .
C369 C 0.5763(5) 0.4593(4) 0.6351(5) 0.229(6) Uani 1 1 d D U . . .
C370 C 0.6056(6) 0.4845(4) 0.6740(6) 0.258(7) Uani 1 1 d D U . . .
C371 C 0.6283(6) 0.4863(4) 0.7004(6) 0.269(7) Uani 1 1 d D U . . .
C372 C 0.5728(5) 0.4338(3) 0.6227(5) 0.219(6) Uani 1 1 d D U . . .
H372 H 0.5572 0.4287 0.6063 0.263 Uiso 1 1 calc R U . . .
C373 C 0.5889(4) 0.3929(3) 0.6318(4) 0.162(5) Uani 1 1 d D U . . .
C374 C 0.6169(4) 0.3771(3) 0.6324(4) 0.175(5) Uani 1 1 d D U . . .
H374 H 0.6386 0.3834 0.6366 0.209 Uiso 1 1 calc R U . . .
C375 C 0.6119(3) 0.3522(3) 0.6268(4) 0.169(5) Uani 1 1 d D U . . .
H375 H 0.6307 0.3416 0.6262 0.203 Uiso 1 1 calc R U . . .
C376 C 0.5800(4) 0.3421(3) 0.6218(3) 0.160(4) Uani 1 1 d D U . . .
C377 C 0.5529(4) 0.3587(3) 0.6223(4) 0.170(5) Uani 1 1 d D U . . .
H377 H 0.5310 0.3525 0.6194 0.204 Uiso 1 1 calc R U . . .
C378 C 0.5573(3) 0.3831(3) 0.6268(4) 0.177(5) Uani 1 1 d D U . . .
H378 H 0.5386 0.3938 0.6266 0.212 Uiso 1 1 calc R U . . .
C380 C 0.5310(4) 0.2691(3) 0.5195(3) 0.165(4) Uani 1 1 d D U . . .
C381 C 0.5340(4) 0.2443(3) 0.5258(4) 0.183(5) Uani 1 1 d D U . . .
C382 C 0.5211(5) 0.2245(3) 0.5059(4) 0.218(7) Uani 1 1 d D U . . .
H382 H 0.5084 0.2264 0.4862 0.261 Uiso 1 1 calc R U . . .
C383 C 0.5299(4) 0.2020(3) 0.5199(4) 0.196(6) Uani 1 1 d D U . . .
H383 H 0.5245 0.1860 0.5121 0.235 Uiso 1 1 calc R U . . .
C384 C 0.5497(4) 0.2087(3) 0.5496(4) 0.179(5) Uani 1 1 d D U . . .
C385 C 0.5669(4) 0.1926(3) 0.5699(4) 0.186(5) Uani 1 1 d D U . . .
C386 C 0.5859(4) 0.1986(3) 0.5990(4) 0.175(5) Uani 1 1 d D U . . .
C387 C 0.6078(4) 0.1829(3) 0.6165(4) 0.204(6) Uani 1 1 d D U . . .
H387 H 0.6128 0.1664 0.6107 0.245 Uiso 1 1 calc R U . . .
C388 C 0.6204(4) 0.1952(3) 0.6431(4) 0.192(6) Uani 1 1 d D U . . .
H388 H 0.6348 0.1890 0.6599 0.230 Uiso 1 1 calc R U . . .
C389 C 0.6076(4) 0.2192(3) 0.6404(4) 0.172(5) Uani 1 1 d D U . . .
C390 C 0.6136(4) 0.2385(3) 0.6631(3) 0.177(5) Uani 1 1 d D U . . .
C391 C 0.6049(4) 0.2630(3) 0.6601(4) 0.175(5) Uani 1 1 d D U . . .
C392 C 0.6121(5) 0.2828(3) 0.6830(4) 0.195(6) Uani 1 1 d D U . . .
H392 H 0.6222 0.2811 0.7042 0.234 Uiso 1 1 calc R U . . .
C393 C 0.6021(4) 0.3040(3) 0.6695(4) 0.182(5) Uani 1 1 d D U . . .
H393 H 0.6044 0.3200 0.6789 0.218 Uiso 1 1 calc R U . . .
C394 C 0.5870(4) 0.2981(3) 0.6379(4) 0.166(5) Uani 1 1 d D U . . .
C395 C 0.5757(3) 0.3150(3) 0.6146(3) 0.163(4) Uani 1 1 d D U . . .
C396 C 0.5619(3) 0.3093(3) 0.5824(3) 0.156(5) Uani 1 1 d D U . . .
C397 C 0.5531(3) 0.3272(3) 0.5573(3) 0.164(4) Uani 1 1 d D U . . .
H397 H 0.5549 0.3446 0.5589 0.197 Uiso 1 1 calc R U . . .
C398 C 0.5417(4) 0.3142(3) 0.5309(4) 0.174(5) Uani 1 1 d D U . . .
H398 H 0.5355 0.3207 0.5099 0.208 Uiso 1 1 calc R U . . .
C399 C 0.5406(4) 0.2886(3) 0.5404(4) 0.169(5) Uani 1 1 d D U . . .
N300 N 0.4666(6) 0.2703(3) 0.2965(4) 0.268(7) Uani 1 1 d D U . . .
N301 N 0.4565(4) 0.3078(3) 0.3360(3) 0.206(5) Uani 1 1 d D U . . .
N302 N 0.4808(3) 0.3000(3) 0.3927(3) 0.177(5) Uani 1 1 d D U . . .
N303 N 0.5408(4) 0.0385(3) 0.4750(4) 0.200(5) Uani 1 1 d D U . . .
N304 N 0.5688(4) 0.0453(2) 0.5324(4) 0.207(5) Uani 1 1 d D U . . .
N305 N 0.5738(4) 0.0894(3) 0.5444(4) 0.207(5) Uani 1 1 d D U . . .
N306 N 0.7491(4) 0.2278(3) 0.8486(4) 0.237(6) Uani 1 1 d D U . . .
N307 N 0.7203(4) 0.1911(3) 0.8238(4) 0.213(5) Uani 1 1 d D U . . .
N308 N 0.6926(4) 0.2015(3) 0.7698(4) 0.225(6) Uani 1 1 d D U . . .
N309 N 0.6448(5) 0.4654(3) 0.7038(5) 0.267(7) Uani 1 1 d D U . . .
N310 N 0.6001(4) 0.4622(3) 0.6573(4) 0.229(6) Uani 1 1 d D U . . .
N311 N 0.5943(3) 0.4190(2) 0.6374(3) 0.182(4) Uani 1 1 d D U . . .
N312 N 0.5504(3) 0.2342(2) 0.5531(3) 0.177(4) Uani 1 1 d D U . . .
H31A H 0.5595 0.2424 0.5696 0.212 Uiso 0.5 1 calc R U P I 1
N313 N 0.5870(3) 0.2213(2) 0.6132(3) 0.165(4) Uani 1 1 d D U . J 1
H313 H 0.5766 0.2346 0.6064 0.198 Uiso 0.5 1 calc R U P J 2
N314 N 0.5883(3) 0.2731(2) 0.6328(3) 0.167(4) Uani 1 1 d D U . . .
H31B H 0.5802 0.2651 0.6157 0.201 Uiso 0.5 1 calc R U P K 1
N315 N 0.5540(3) 0.2861(2) 0.5725(3) 0.161(4) Uani 1 1 d D U . L 1
H31C H 0.5567 0.2723 0.5838 0.193 Uiso 0.5 1 calc R U P L 2
C400 C -0.0251(6) 0.2313(4) 0.5957(6) 0.291(9) Uani 1 1 d D U . . .
H400 H -0.0152 0.2220 0.5785 0.349 Uiso 1 1 calc R U . . .
C401 C -0.0537(7) 0.2216(5) 0.6114(7) 0.314(11) Uani 1 1 d D U . . .
H401 H -0.0619 0.2055 0.6073 0.377 Uiso 1 1 calc R U . . .
C402 C -0.0692(6) 0.2385(5) 0.6340(6) 0.294(9) Uani 1 1 d D U . . .
H402 H -0.0896 0.2331 0.6433 0.353 Uiso 1 1 calc R U . . .
C403 C -0.0582(6) 0.2612(5) 0.6440(7) 0.295(9) Uani 1 1 d D U . . .
C404 C -0.0690(6) 0.2771(5) 0.6680(7) 0.306(10) Uani 1 1 d D U . . .
H404 H -0.0855 0.2709 0.6825 0.367 Uiso 1 1 calc R U . . .
C405 C -0.0594(6) 0.2997(5) 0.6732(7) 0.313(10) Uani 1 1 d D U . . .
H405 H -0.0730 0.3114 0.6841 0.376 Uiso 1 1 calc R U . . .
C406 C -0.0258(6) 0.3056(5) 0.6610(6) 0.283(8) Uani 1 1 d D U . . .
C407 C -0.0103(6) 0.3280(4) 0.6653(6) 0.291(9) Uani 1 1 d D U . . .
H407 H -0.0207 0.3400 0.6790 0.349 Uiso 1 1 calc R U . . .
C408 C 0.0208(5) 0.3343(4) 0.6502(6) 0.275(8) Uani 1 1 d D U . . .
H408 H 0.0321 0.3494 0.6542 0.330 Uiso 1 1 calc R U . . .
C409 C 0.0329(5) 0.3156(4) 0.6287(5) 0.242(7) Uani 1 1 d D U . . .
C410 C -0.0135(5) 0.2906(4) 0.6366(5) 0.249(7) Uani 1 1 d D U . . .
C411 C -0.0269(5) 0.2670(4) 0.6269(5) 0.252(7) Uani 1 1 d D U . . .
C412 C 0.0656(4) 0.3172(4) 0.6116(5) 0.256(8) Uani 1 1 d D U . . .
H412 H 0.0822 0.3290 0.6170 0.307 Uiso 1 1 calc R U . . .
C413 C 0.1018(4) 0.2954(4) 0.5756(5) 0.240(7) Uani 1 1 d D U . . .
C414 C 0.1045(4) 0.2862(5) 0.5443(5) 0.278(9) Uani 1 1 d D U . . .
H414 H 0.0851 0.2819 0.5321 0.333 Uiso 1 1 calc R U . . .
C415 C 0.1360(4) 0.2830(4) 0.5300(5) 0.272(9) Uani 1 1 d D U . . .
H415 H 0.1382 0.2796 0.5070 0.326 Uiso 1 1 calc R U . . .
C416 C 0.1644(4) 0.2851(4) 0.5509(5) 0.232(7) Uani 1 1 d D U . . .
C417 C 0.1612(4) 0.2953(4) 0.5819(5) 0.221(7) Uani 1 1 d D U . . .
H417 H 0.1806 0.2988 0.5946 0.265 Uiso 1 1 calc R U . . .
C418 C 0.1298(4) 0.3005(4) 0.5950(4) 0.224(7) Uani 1 1 d D U . . .
H418 H 0.1277 0.3074 0.6166 0.269 Uiso 1 1 calc R U . . .
C420 C 0.1358(6) 0.0554(4) 0.5357(5) 0.293(9) Uani 1 1 d D U . . .
H420 H 0.1304 0.0693 0.5489 0.352 Uiso 1 1 calc R U . . .
C421 C 0.1203(6) 0.0311(5) 0.5423(5) 0.341(12) Uani 1 1 d D U . . .
H421 H 0.1014 0.0289 0.5560 0.410 Uiso 1 1 calc R U . . .
C422 C 0.1360(6) 0.0120(4) 0.5265(6) 0.349(12) Uani 1 1 d D U . . .
H422 H 0.1279 -0.0039 0.5322 0.419 Uiso 1 1 calc R U . . .
C423 C 0.1617(6) 0.0119(4) 0.5035(7) 0.299(9) Uani 1 1 d D U . . .
C424 C 0.1791(7) -0.0073(4) 0.4892(7) 0.330(11) Uani 1 1 d D U . . .
H424 H 0.1722 -0.0237 0.4937 0.396 Uiso 1 1 calc R U . . .
C425 C 0.2063(6) -0.0038(4) 0.4686(7) 0.309(10) Uani 1 1 d D U . . .
H425 H 0.2162 -0.0168 0.4564 0.371 Uiso 1 1 calc R U . . .
C426 C 0.2181(6) 0.0205(3) 0.4673(6) 0.274(8) Uani 1 1 d D U . . .
C427 C 0.2474(6) 0.0258(4) 0.4491(8) 0.336(11) Uani 1 1 d D U . . .
H427 H 0.2599 0.0128 0.4393 0.403 Uiso 1 1 calc R U . . .
C428 C 0.2577(6) 0.0502(4) 0.4457(7) 0.308(10) Uani 1 1 d D U . . .
H428 H 0.2777 0.0536 0.4342 0.370 Uiso 1 1 calc R U . . .
C429 C 0.2399(5) 0.0694(3) 0.4586(6) 0.255(8) Uani 1 1 d D U . . .
C430 C 0.2004(5) 0.0409(3) 0.4804(5) 0.239(6) Uani 1 1 d D U . . .
C431 C 0.1711(6) 0.0364(4) 0.4971(6) 0.266(7) Uani 1 1 d D U . . .
C432 C 0.2480(6) 0.0950(3) 0.4593(7) 0.275(9) Uani 1 1 d D U . . .
H432 H 0.2676 0.1013 0.4494 0.330 Uiso 1 1 calc R U . . .
C433 C 0.2366(5) 0.1336(3) 0.4790(6) 0.227(7) Uani 1 1 d D U . . .
C434 C 0.2664(5) 0.1397(3) 0.4946(5) 0.244(7) Uani 1 1 d D U . . .
H434 H 0.2816 0.1270 0.5010 0.293 Uiso 1 1 calc R U . . .
C435 C 0.2742(5) 0.1641(3) 0.5011(6) 0.256(8) Uani 1 1 d D U . . .
H435 H 0.2949 0.1683 0.5112 0.307 Uiso 1 1 calc R U . . .
C436 C 0.2509(5) 0.1833(3) 0.4925(6) 0.247(7) Uani 1 1 d D U . . .
C437 C 0.2203(5) 0.1758(3) 0.4776(6) 0.274(9) Uani 1 1 d D U . . .
H437 H 0.2050 0.1881 0.4704 0.329 Uiso 1 1 calc R U . . .
C438 C 0.2125(5) 0.1518(3) 0.4734(7) 0.275(9) Uani 1 1 d D U . . .
H438 H 0.1906 0.1472 0.4667 0.330 Uiso 1 1 calc R U . . .
C440 C 0.5403(6) 0.3161(4) 0.3278(6) 0.269(8) Uani 1 1 d D U . . .
H440 H 0.5246 0.3285 0.3331 0.323 Uiso 1 1 calc R U . . .
C441 C 0.5738(6) 0.3228(4) 0.3144(7) 0.305(9) Uani 1 1 d D U . . .
H441 H 0.5802 0.3394 0.3110 0.366 Uiso 1 1 calc R U . . .
C442 C 0.5953(6) 0.3031(4) 0.3072(7) 0.307(9) Uani 1 1 d D U . . .
H442 H 0.6160 0.3067 0.2971 0.368 Uiso 1 1 calc R U . . .
C443 C 0.5879(5) 0.2782(4) 0.3140(7) 0.285(8) Uani 1 1 d D U . . .
C444 C 0.6053(6) 0.2593(4) 0.3014(7) 0.303(10) Uani 1 1 d D U . . .
H444 H 0.6234 0.2627 0.2871 0.363 Uiso 1 1 calc R U . . .
C445 C 0.5977(6) 0.2357(4) 0.3088(7) 0.292(9) Uani 1 1 d D U . . .
H445 H 0.6126 0.2228 0.3031 0.350 Uiso 1 1 calc R U . . .
C446 C 0.5655(5) 0.2298(4) 0.3258(6) 0.261(8) Uani 1 1 d D U . . .
C447 C 0.5559(6) 0.2074(4) 0.3367(6) 0.283(9) Uani 1 1 d D U . . .
H447 H 0.5697 0.1934 0.3332 0.339 Uiso 1 1 calc R U . . .
C448 C 0.5257(5) 0.2046(3) 0.3530(6) 0.272(9) Uani 1 1 d D U . . .
H448 H 0.5179 0.1891 0.3606 0.326 Uiso 1 1 calc R U . . .
C449 C 0.5072(5) 0.2269(4) 0.3575(6) 0.240(7) Uani 1 1 d D U . . .
C450 C 0.5472(5) 0.2508(4) 0.3323(5) 0.242(7) Uani 1 1 d D U . . .
C451 C 0.5554(5) 0.2747(4) 0.3258(6) 0.250(7) Uani 1 1 d D U . . .
C452 C 0.4742(4) 0.2271(4) 0.3754(5) 0.224(7) Uani 1 1 d D U . . .
H452 H 0.4644 0.2128 0.3850 0.269 Uiso 1 1 calc R U . . .
C453 C 0.4328(4) 0.2523(3) 0.3979(4) 0.181(5) Uani 1 1 d D U . . .
C454 C 0.4317(4) 0.2401(3) 0.4280(4) 0.191(6) Uani 1 1 d D U . . .
H454 H 0.4491 0.2292 0.4345 0.229 Uiso 1 1 calc R U . . .
C455 C 0.4044(3) 0.2441(3) 0.4487(4) 0.195(6) Uani 1 1 d D U . . .
H455 H 0.4031 0.2350 0.4688 0.234 Uiso 1 1 calc R U . . .
C456 C 0.3792(4) 0.2606(3) 0.4414(4) 0.183(5) Uani 1 1 d D U . . .
C457 C 0.3814(4) 0.2724(3) 0.4110(4) 0.190(6) Uani 1 1 d D U . . .
H457 H 0.3633 0.2824 0.4038 0.228 Uiso 1 1 calc R U . . .
C458 C 0.4085(4) 0.2702(3) 0.3909(4) 0.193(6) Uani 1 1 d D U . . .
H458 H 0.4109 0.2808 0.3722 0.232 Uiso 1 1 calc R U . . .
C460 C 0.3936(5) 0.4959(4) 0.4570(6) 0.264(8) Uani 1 1 d D U . . .
H460 H 0.4031 0.4818 0.4468 0.317 Uiso 1 1 calc R U . . .
C461 C 0.4112(6) 0.5187(4) 0.4553(8) 0.308(11) Uani 1 1 d D U . . .
H461 H 0.4335 0.5201 0.4479 0.370 Uiso 1 1 calc R U . . .
C462 C 0.3924(7) 0.5382(4) 0.4654(8) 0.319(11) Uani 1 1 d D U . . .
H462 H 0.4016 0.5538 0.4606 0.383 Uiso 1 1 calc R U . . .
C463 C 0.3617(6) 0.5391(4) 0.4819(6) 0.268(8) Uani 1 1 d D U . . .
C464 C 0.3417(7) 0.5561(4) 0.4994(7) 0.305(10) Uani 1 1 d D U . . .
H464 H 0.3503 0.5724 0.5002 0.366 Uiso 1 1 calc R U . . .
C465 C 0.3123(7) 0.5530(4) 0.5154(8) 0.314(10) Uani 1 1 d D U . . .
H465 H 0.2997 0.5664 0.5238 0.377 Uiso 1 1 calc R U . . .
C466 C 0.3018(6) 0.5271(4) 0.5184(7) 0.287(8) Uani 1 1 d D U . . .
C467 C 0.2760(7) 0.5213(4) 0.5395(7) 0.300(9) Uani 1 1 d D U . . .
H467 H 0.2646 0.5339 0.5510 0.360 Uiso 1 1 calc R U . . .
C468 C 0.2667(5) 0.4963(4) 0.5438(6) 0.271(8) Uani 1 1 d D U . . .
H468 H 0.2495 0.4916 0.5586 0.326 Uiso 1 1 calc R U . . .
C469 C 0.2849(5) 0.4788(4) 0.5244(5) 0.226(7) Uani 1 1 d D U . . .
C470 C 0.3213(5) 0.5089(3) 0.5025(6) 0.245(7) Uani 1 1 d D U . . .
C471 C 0.3509(5) 0.5137(4) 0.4854(6) 0.241(7) Uani 1 1 d D U . . .
C472 C 0.2807(5) 0.4518(3) 0.5260(5) 0.212(6) Uani 1 1 d D U . . .
H472 H 0.2655 0.4440 0.5406 0.254 Uiso 1 1 calc R U . . .
C473 C 0.2972(4) 0.4131(3) 0.5066(4) 0.182(5) Uani 1 1 d D U . . .
C474 C 0.2917(4) 0.4007(3) 0.5369(4) 0.192(6) Uani 1 1 d D U . . .
H474 H 0.2891 0.4096 0.5570 0.231 Uiso 1 1 calc R U . . .
C475 C 0.2903(4) 0.3750(3) 0.5363(4) 0.184(5) Uani 1 1 d D U . . .
H475 H 0.2866 0.3663 0.5564 0.221 Uiso 1 1 calc R U . . .
C476 C 0.2943(4) 0.3616(3) 0.5066(4) 0.180(5) Uani 1 1 d D U . . .
C477 C 0.3011(4) 0.3752(3) 0.4780(4) 0.193(6) Uani 1 1 d D U . . .
H477 H 0.3055 0.3665 0.4581 0.231 Uiso 1 1 calc R U . . .
C478 C 0.3017(5) 0.4002(3) 0.4775(4) 0.199(6) Uani 1 1 d D U . . .
H478 H 0.3053 0.4088 0.4572 0.239 Uiso 1 1 calc R U . . .
C480 C 0.1981(4) 0.2811(3) 0.5363(5) 0.230(6) Uani 1 1 d D U . . .
C481 C 0.2072(5) 0.2570(3) 0.5305(6) 0.242(7) Uani 1 1 d D U . . .
C482 C 0.1886(5) 0.2351(3) 0.5379(7) 0.290(10) Uani 1 1 d D U . . .
H482 H 0.1680 0.2349 0.5494 0.348 Uiso 1 1 calc R U . . .
C483 C 0.2044(5) 0.2146(3) 0.5263(7) 0.268(9) Uani 1 1 d D U . . .
H483 H 0.1974 0.1980 0.5277 0.322 Uiso 1 1 calc R U . . .
C484 C 0.2349(4) 0.2243(3) 0.5108(6) 0.239(7) Uani 1 1 d D U . . .
C485 C 0.2589(4) 0.2098(3) 0.4961(5) 0.224(6) Uani 1 1 d D U . . .
C486 C 0.2889(4) 0.2178(3) 0.4817(5) 0.203(6) Uani 1 1 d D U . . .
C487 C 0.3105(4) 0.2040(3) 0.4615(4) 0.189(5) Uani 1 1 d D U . . .
H487 H 0.3081 0.1870 0.4562 0.227 Uiso 1 1 calc R U . . .
C488 C 0.3351(4) 0.2189(3) 0.4508(4) 0.193(6) Uani 1 1 d D U . . .
H488 H 0.3521 0.2150 0.4355 0.232 Uiso 1 1 calc R U . . .
C489 C 0.3301(4) 0.2420(3) 0.4674(4) 0.182(5) Uani 1 1 d D U . . .
C490 C 0.3496(4) 0.2632(3) 0.4640(4) 0.181(5) Uani 1 1 d D U . . .
C491 C 0.3427(4) 0.2870(3) 0.4740(4) 0.182(5) Uani 1 1 d D U . . .
C492 C 0.3641(4) 0.3084(3) 0.4708(5) 0.209(6) Uani 1 1 d D U . . .
H492 H 0.3858 0.3084 0.4617 0.251 Uiso 1 1 calc R U . . .
C493 C 0.3481(4) 0.3283(3) 0.4828(5) 0.209(6) Uani 1 1 d D U . . .
H493 H 0.3563 0.3447 0.4839 0.251 Uiso 1 1 calc R U . . .
C494 C 0.3161(4) 0.3197(3) 0.4936(4) 0.173(5) Uani 1 1 d D U . . .
C495 C 0.2909(3) 0.3339(3) 0.5069(4) 0.174(4) Uani 1 1 d D U . . .
C496 C 0.2586(4) 0.3260(3) 0.5172(4) 0.182(5) Uani 1 1 d D U . . .
C497 C 0.2312(4) 0.3424(3) 0.5258(5) 0.208(6) Uani 1 1 d D U . . .
H497 H 0.2309 0.3599 0.5258 0.250 Uiso 1 1 calc R U . . .
C498 C 0.2068(4) 0.3269(3) 0.5336(6) 0.234(7) Uani 1 1 d D U . . .
H498 H 0.1856 0.3319 0.5416 0.281 Uiso 1 1 calc R U . . .
C499 C 0.2164(4) 0.3021(3) 0.5284(6) 0.225(7) Uani 1 1 d D U . . .
N400 N -0.0113(4) 0.2534(4) 0.6043(5) 0.263(7) Uani 1 1 d D U . . .
N401 N 0.0159(3) 0.2955(3) 0.6205(4) 0.242(6) Uani 1 1 d D U . . .
N402 N 0.0691(3) 0.3007(3) 0.5885(4) 0.233(6) Uani 1 1 d D U . . .
N403 N 0.1582(4) 0.0574(3) 0.5100(5) 0.260(7) Uani 1 1 d D U . . .
N404 N 0.2112(3) 0.0672(2) 0.4751(3) 0.180(4) Uani 1 1 d D U . . .
N405 N 0.2270(4) 0.1091(2) 0.4742(4) 0.216(6) Uani 1 1 d D U . . .
N406 N 0.5331(4) 0.2924(3) 0.3320(4) 0.246(6) Uani 1 1 d D U . . .
N407 N 0.5159(4) 0.2498(3) 0.3474(4) 0.221(5) Uani 1 1 d D U . . .
N408 N 0.4601(3) 0.2495(3) 0.3764(3) 0.197(5) Uani 1 1 d D U . . .
N409 N 0.3638(4) 0.4932(3) 0.4724(4) 0.213(5) Uani 1 1 d D U . . .
N410 N 0.3119(4) 0.4845(3) 0.5077(4) 0.216(5) Uani 1 1 d D U . . .
N411 N 0.2995(3) 0.4396(2) 0.5058(3) 0.185(4) Uani 1 1 d D U . . .
N412 N 0.2361(3) 0.2496(3) 0.5156(5) 0.233(6) Uani 1 1 d D U . . .
H41A H 0.2527 0.2593 0.5100 0.279 Uiso 0.5 1 calc R U P M 1
N413 N 0.3004(3) 0.2414(2) 0.4839(4) 0.198(5) Uani 1 1 d D U . N 1
H413 H 0.2907 0.2538 0.4940 0.237 Uiso 0.5 1 calc R U P N 2
N414 N 0.3137(3) 0.2947(2) 0.4897(3) 0.178(4) Uani 1 1 d D U . . .
H41B H 0.2971 0.2853 0.4959 0.213 Uiso 0.5 1 calc R U P O 1
N415 N 0.2499(3) 0.3019(3) 0.5185(3) 0.197(5) Uani 1 1 d D U . P 1
H41C H 0.2624 0.2889 0.5141 0.236 Uiso 0.5 1 calc R U P P 2
C500 C 0.1026(4) 0.4530(3) 0.8506(4) 0.208(6) Uani 1 1 d D U . . .
H500 H 0.1236 0.4581 0.8591 0.250 Uiso 1 1 calc R U . . .
C501 C 0.0741(5) 0.4564(4) 0.8712(5) 0.224(7) Uani 1 1 d D U . . .
H501 H 0.0752 0.4645 0.8920 0.269 Uiso 1 1 calc R U . . .
C502 C 0.0443(5) 0.4466(4) 0.8580(5) 0.240(8) Uani 1 1 d D U . . .
H502 H 0.0250 0.4479 0.8714 0.288 Uiso 1 1 calc R U . . .
C503 C 0.0405(5) 0.4355(4) 0.8282(5) 0.217(6) Uani 1 1 d D U . . .
C504 C 0.0127(5) 0.4276(5) 0.8115(6) 0.243(8) Uani 1 1 d D U . . .
H504 H -0.0077 0.4303 0.8226 0.291 Uiso 1 1 calc R U . . .
C505 C 0.0103(4) 0.4169(4) 0.7825(5) 0.224(7) Uani 1 1 d D U . . .
H505 H -0.0100 0.4099 0.7749 0.269 Uiso 1 1 calc R U . . .
C506 C 0.0406(4) 0.4161(3) 0.7625(5) 0.208(6) Uani 1 1 d D U . . .
C507 C 0.0421(4) 0.4047(4) 0.7321(5) 0.215(7) Uani 1 1 d D U . . .
H507 H 0.0228 0.3973 0.7230 0.257 Uiso 1 1 calc R U . . .
C508 C 0.0726(4) 0.4040(3) 0.7138(4) 0.199(6) Uani 1 1 d D U . . .
H508 H 0.0737 0.3980 0.6918 0.239 Uiso 1 1 calc R U . . .
C509 C 0.1008(4) 0.4130(3) 0.7310(4) 0.170(5) Uani 1 1 d D U . . .
C510 C 0.0696(4) 0.4240(3) 0.7769(4) 0.181(5) Uani 1 1 d D U . . .
C511 C 0.0716(4) 0.4352(3) 0.8093(4) 0.194(5) Uani 1 1 d D U . . .
C512 C 0.1355(3) 0.4114(3) 0.7174(4) 0.170(5) Uani 1 1 d D U . . .
H512 H 0.1404 0.4040 0.6967 0.204 Uiso 1 1 calc R U . . .
C513 C 0.1928(3) 0.4166(3) 0.7285(4) 0.157(5) Uani 1 1 d D U . . .
C514 C 0.2152(4) 0.4332(3) 0.7399(4) 0.181(6) Uani 1 1 d D U . . .
H514 H 0.2082 0.4477 0.7509 0.218 Uiso 1 1 calc R U . . .
C515 C 0.2495(4) 0.4285(3) 0.7352(4) 0.182(5) Uani 1 1 d D U . . .
H515 H 0.2652 0.4409 0.7410 0.219 Uiso 1 1 calc R U . . .
C516 C 0.2611(3) 0.4062(3) 0.7223(4) 0.155(5) Uani 1 1 d D U . . .
C517 C 0.2381(3) 0.3888(3) 0.7127(4) 0.165(5) Uani 1 1 d D U . . .
H517 H 0.2451 0.3736 0.7032 0.199 Uiso 1 1 calc R U . . .
C518 C 0.2041(3) 0.3937(3) 0.7170(4) 0.159(5) Uani 1 1 d D U . . .
H518 H 0.1883 0.3812 0.7119 0.191 Uiso 1 1 calc R U . . .
C520 C 0.2688(5) 0.4827(4) 0.4389(5) 0.238(7) Uani 1 1 d D U . . .
H520 H 0.2617 0.4883 0.4600 0.285 Uiso 1 1 calc R U . . .
C521 C 0.2481(5) 0.4877(4) 0.4089(5) 0.247(8) Uani 1 1 d D U . . .
H521 H 0.2274 0.4961 0.4098 0.296 Uiso 1 1 calc R U . . .
C522 C 0.2616(6) 0.4790(5) 0.3796(5) 0.266(9) Uani 1 1 d D U . . .
H522 H 0.2487 0.4819 0.3601 0.320 Uiso 1 1 calc R U . . .
C523 C 0.2919(5) 0.4665(4) 0.3750(4) 0.233(7) Uani 1 1 d D U . . .
C524 C 0.3053(6) 0.4564(5) 0.3466(5) 0.272(9) Uani 1 1 d D U . . .
H524 H 0.2945 0.4595 0.3260 0.327 Uiso 1 1 calc R U . . .
C525 C 0.3340(6) 0.4419(5) 0.3466(5) 0.278(9) Uani 1 1 d D U . . .
H525 H 0.3420 0.4345 0.3269 0.334 Uiso 1 1 calc R U . . .
C526 C 0.3501(5) 0.4390(4) 0.3766(5) 0.246(7) Uani 1 1 d D U . . .
C527 C 0.3812(5) 0.4262(4) 0.3781(4) 0.254(8) Uani 1 1 d D U . . .
H527 H 0.3917 0.4207 0.3584 0.304 Uiso 1 1 calc R U . . .
C528 C 0.3955(5) 0.4220(4) 0.4088(4) 0.226(7) Uani 1 1 d D U . . .
H528 H 0.4158 0.4130 0.4099 0.272 Uiso 1 1 calc R U . . .
C529 C 0.3815(4) 0.4303(3) 0.4379(4) 0.191(6) Uani 1 1 d D U . . .
C530 C 0.3376(4) 0.4494(3) 0.4063(4) 0.196(5) Uani 1 1 d D U . . .
C531 C 0.3066(5) 0.4615(4) 0.4060(4) 0.214(6) Uani 1 1 d D U . . .
C532 C 0.3889(4) 0.4262(3) 0.4723(3) 0.200(6) Uani 1 1 d D U . . .
H532 H 0.4067 0.4154 0.4779 0.240 Uiso 1 1 calc R U . . .
C533 C 0.3775(4) 0.4296(3) 0.5292(4) 0.173(5) Uani 1 1 d D U . . .
C534 C 0.3848(4) 0.4058(3) 0.5395(4) 0.182(6) Uani 1 1 d D U . . .
H534 H 0.3873 0.3933 0.5231 0.218 Uiso 1 1 calc R U . . .
C535 C 0.3888(4) 0.3993(3) 0.5724(3) 0.188(5) Uani 1 1 d D U . . .
H535 H 0.3971 0.3834 0.5777 0.225 Uiso 1 1 calc R U . . .
C536 C 0.3807(4) 0.4159(3) 0.5987(3) 0.162(5) Uani 1 1 d D U . . .
C537 C 0.3721(4) 0.4400(3) 0.5875(4) 0.189(6) Uani 1 1 d D U . . .
H537 H 0.3678 0.4523 0.6037 0.227 Uiso 1 1 calc R U . . .
C538 C 0.3696(4) 0.4463(3) 0.5550(3) 0.182(5) Uani 1 1 d D U . . .
H538 H 0.3625 0.4625 0.5494 0.218 Uiso 1 1 calc R U . . .
C540 C 0.6675(5) 0.4573(4) 0.6098(6) 0.254(8) Uani 1 1 d D U . . .
H540 H 0.6471 0.4653 0.6047 0.305 Uiso 1 1 calc R U . . .
C541 C 0.6975(5) 0.4621(4) 0.5889(6) 0.288(10) Uani 1 1 d D U . . .
H541 H 0.6972 0.4736 0.5712 0.346 Uiso 1 1 calc R U . . .
C542 C 0.7260(5) 0.4486(5) 0.5971(6) 0.289(10) Uani 1 1 d D U . . .
H542 H 0.7454 0.4512 0.5843 0.346 Uiso 1 1 calc R U . . .
C543 C 0.7277(5) 0.4314(4) 0.6233(6) 0.248(7) Uani 1 1 d D U . . .
C544 C 0.7564(5) 0.4201(5) 0.6325(6) 0.260(9) Uani 1 1 d D U . . .
H544 H 0.7763 0.4229 0.6205 0.313 Uiso 1 1 calc R U . . .
C545 C 0.7566(4) 0.4049(4) 0.6588(5) 0.247(8) Uani 1 1 d D U . . .
H545 H 0.7764 0.3963 0.6644 0.297 Uiso 1 1 calc R U . . .
C546 C 0.7262(4) 0.4013(4) 0.6795(5) 0.229(7) Uani 1 1 d D U . . .
C547 C 0.7224(4) 0.3852(4) 0.7046(5) 0.232(7) Uani 1 1 d D U . . .
H547 H 0.7408 0.3750 0.7106 0.278 Uiso 1 1 calc R U . . .
C548 C 0.6929(4) 0.3826(3) 0.7222(5) 0.215(7) Uani 1 1 d D U . . .
H548 H 0.6910 0.3725 0.7413 0.258 Uiso 1 1 calc R U . . .
C549 C 0.6659(4) 0.3964(3) 0.7092(4) 0.183(5) Uani 1 1 d D U . . .
C550 C 0.6991(4) 0.4146(3) 0.6684(4) 0.192(5) Uani 1 1 d D U . . .
C551 C 0.6984(4) 0.4307(4) 0.6421(5) 0.216(7) Uani 1 1 d D U . . .
C552 C 0.6308(3) 0.3936(3) 0.7219(4) 0.186(6) Uani 1 1 d D U . . .
H552 H 0.6242 0.3814 0.7374 0.224 Uiso 1 1 calc R U . . .
C553 C 0.5757(4) 0.4075(3) 0.7146(4) 0.166(5) Uani 1 1 d D U . . .
C554 C 0.5610(3) 0.3846(3) 0.7173(4) 0.171(5) Uani 1 1 d D U . . .
H554 H 0.5741 0.3701 0.7180 0.205 Uiso 1 1 calc R U . . .
C555 C 0.5266(3) 0.3833(3) 0.7191(4) 0.197(6) Uani 1 1 d D U . . .
H555 H 0.5164 0.3676 0.7207 0.237 Uiso 1 1 calc R U . . .
C556 C 0.5063(3) 0.4044(3) 0.7185(4) 0.173(5) Uani 1 1 d D U . . .
C557 C 0.5220(4) 0.4271(3) 0.7169(4) 0.193(6) Uani 1 1 d D U . . .
H557 H 0.5090 0.4417 0.7163 0.231 Uiso 1 1 calc R U . . .
C558 C 0.5562(4) 0.4288(3) 0.7162(4) 0.195(6) Uani 1 1 d D U . . .
H558 H 0.5665 0.4446 0.7169 0.234 Uiso 1 1 calc R U . . .
C560 C 0.5111(6) 0.4117(6) 1.0139(6) 0.332(10) Uani 1 1 d D U . . .
H560 H 0.5178 0.4198 0.9942 0.398 Uiso 1 1 calc R U . . .
C561 C 0.5330(7) 0.4125(6) 1.0430(7) 0.350(11) Uani 1 1 d D U . . .
H561 H 0.5534 0.4214 1.0441 0.420 Uiso 1 1 calc R U . . .
C562 C 0.5203(8) 0.3987(8) 1.0684(8) 0.396(13) Uani 1 1 d D U . . .
H562 H 0.5355 0.3966 1.0864 0.476 Uiso 1 1 calc R U . . .
C563 C 0.4896(8) 0.3869(8) 1.0736(7) 0.403(12) Uani 1 1 d D U . . .
C564 C 0.4707(8) 0.3744(8) 1.0980(7) 0.427(13) Uani 1 1 d D U . . .
H564 H 0.4817 0.3726 1.1188 0.513 Uiso 1 1 calc R U . . .
C565 C 0.4395(8) 0.3644(7) 1.0971(6) 0.397(12) Uani 1 1 d D U . . .
H565 H 0.4300 0.3560 1.1154 0.477 Uiso 1 1 calc R U . . .
C566 C 0.4217(7) 0.3678(7) 1.0645(6) 0.364(10) Uani 1 1 d D U . . .
C567 C 0.3930(7) 0.3551(6) 1.0564(6) 0.345(10) Uani 1 1 d D U . . .
H567 H 0.3852 0.3424 1.0706 0.414 Uiso 1 1 calc R U . . .
C568 C 0.3754(6) 0.3610(5) 1.0273(5) 0.324(10) Uani 1 1 d D U . . .
H568 H 0.3525 0.3571 1.0246 0.389 Uiso 1 1 calc R U . . .
C569 C 0.3940(6) 0.3731(5) 1.0019(5) 0.278(8) Uani 1 1 d D U . . .
C570 C 0.4404(6) 0.3785(6) 1.0385(6) 0.338(9) Uani 1 1 d D U . . .
C571 C 0.4712(7) 0.3897(7) 1.0426(6) 0.349(10) Uani 1 1 d D U . . .
C572 C 0.3832(6) 0.3784(5) 0.9675(5) 0.267(9) Uani 1 1 d D U . . .
H572 H 0.3625 0.3726 0.9591 0.320 Uiso 1 1 calc R U . . .
C573 C 0.3945(5) 0.3931(4) 0.9139(4) 0.221(7) Uani 1 1 d D U . . .
C574 C 0.4019(5) 0.4153(4) 0.8971(4) 0.226(7) Uani 1 1 d D U . . .
H574 H 0.4090 0.4294 0.9092 0.272 Uiso 1 1 calc R U . . .
C575 C 0.3989(4) 0.4163(3) 0.8625(4) 0.209(6) Uani 1 1 d D U . . .
H575 H 0.4046 0.4311 0.8514 0.251 Uiso 1 1 calc R U . . .
C576 C 0.3876(4) 0.3960(3) 0.8435(3) 0.176(5) Uani 1 1 d D U . . .
C577 C 0.3793(4) 0.3747(3) 0.8617(4) 0.192(5) Uani 1 1 d D U . . .
H577 H 0.3703 0.3609 0.8503 0.230 Uiso 1 1 calc R U . . .
C578 C 0.3840(4) 0.3732(3) 0.8955(4) 0.197(6) Uani 1 1 d D U . . .
H578 H 0.3799 0.3580 0.9065 0.236 Uiso 1 1 calc R U . . .
C580 C 0.2981(3) 0.4020(3) 0.7214(3) 0.155(4) Uani 1 1 d D U . . .
C581 C 0.3128(3) 0.4011(3) 0.6907(3) 0.150(4) Uani 1 1 d D U . . .
C582 C 0.2957(3) 0.4026(3) 0.6591(3) 0.162(5) Uani 1 1 d D U . . .
H582 H 0.2723 0.4021 0.6560 0.195 Uiso 1 1 calc R U . . .
C583 C 0.3188(3) 0.4048(3) 0.6341(3) 0.163(5) Uani 1 1 d D U . . .
H583 H 0.3145 0.4058 0.6109 0.196 Uiso 1 1 calc R U . . .
C584 C 0.3516(3) 0.4055(3) 0.6510(4) 0.161(5) Uani 1 1 d D U . . .
C585 C 0.3814(3) 0.4092(3) 0.6341(3) 0.154(4) Uani 1 1 d D U . . .
C586 C 0.4134(3) 0.4088(3) 0.6500(3) 0.163(5) Uani 1 1 d D U . . .
C587 C 0.4439(3) 0.4123(3) 0.6337(4) 0.192(6) Uani 1 1 d D U . . .
H587 H 0.4471 0.4153 0.6107 0.231 Uiso 1 1 calc R U . . .
C588 C 0.4681(4) 0.4107(3) 0.6576(4) 0.191(6) Uani 1 1 d D U . . .
H588 H 0.4913 0.4125 0.6543 0.229 Uiso 1 1 calc R U . . .
C589 C 0.4525(3) 0.4059(3) 0.6878(4) 0.178(5) Uani 1 1 d D U . . .
C590 C 0.4692(3) 0.4026(3) 0.7187(3) 0.173(5) Uani 1 1 d D U . . .
C591 C 0.4539(3) 0.3988(3) 0.7493(3) 0.183(6) Uani 1 1 d D U . . .
C592 C 0.4714(4) 0.3967(4) 0.7809(4) 0.200(6) Uani 1 1 d D U . . .
H592 H 0.4948 0.3959 0.7840 0.240 Uiso 1 1 calc R U . . .
C593 C 0.4487(3) 0.3961(3) 0.8044(4) 0.196(6) Uani 1 1 d D U . . .
H593 H 0.4529 0.3945 0.8276 0.235 Uiso 1 1 calc R U . . .
C594 C 0.4163(3) 0.3984(3) 0.7886(4) 0.169(5) Uani 1 1 d D U . . .
C595 C 0.3865(3) 0.3976(3) 0.8061(3) 0.166(5) Uani 1 1 d D U . . .
C596 C 0.3542(3) 0.3983(3) 0.7901(4) 0.184(5) Uani 1 1 d D U . . .
C597 C 0.3230(3) 0.3975(4) 0.8079(4) 0.213(7) Uani 1 1 d D U . . .
H597 H 0.3198 0.3961 0.8311 0.255 Uiso 1 1 calc R U . . .
C598 C 0.2993(4) 0.3994(3) 0.7841(3) 0.194(6) Uani 1 1 d D U . . .
H598 H 0.2761 0.3998 0.7879 0.233 Uiso 1 1 calc R U . . .
C599 C 0.3146(3) 0.4005(3) 0.7522(3) 0.168(5) Uani 1 1 d D U . . .
N500 N 0.1015(3) 0.4430(3) 0.8197(4) 0.195(5) Uani 1 1 d D U . . .
N501 N 0.0997(3) 0.4235(2) 0.7608(3) 0.169(4) Uani 1 1 d D U . . .
N502 N 0.1581(3) 0.4210(2) 0.7368(3) 0.162(4) Uani 1 1 d D U . . .
N503 N 0.2979(4) 0.4701(3) 0.4360(3) 0.202(5) Uani 1 1 d D U . . .
N504 N 0.3537(3) 0.4439(3) 0.4381(3) 0.194(5) Uani 1 1 d D U . . .
N505 N 0.3729(3) 0.4363(2) 0.4956(3) 0.169(4) Uani 1 1 d D U . . .
N506 N 0.6693(4) 0.4420(3) 0.6352(4) 0.211(5) Uani 1 1 d D U . . .
N507 N 0.6680(3) 0.4125(2) 0.6832(4) 0.191(5) Uani 1 1 d D U . . .
N508 N 0.6101(3) 0.4106(2) 0.7087(3) 0.178(5) Uani 1 1 d D U . . .
N509 N 0.4816(6) 0.3998(5) 1.0144(5) 0.331(9) Uani 1 1 d D U . . .
N510 N 0.4235(5) 0.3811(5) 1.0082(5) 0.305(8) Uani 1 1 d D U . . .
N511 N 0.4034(4) 0.3914(3) 0.9493(3) 0.227(6) Uani 1 1 d D U . . .
N512 N 0.3469(3) 0.4021(2) 0.6843(3) 0.151(4) Uani 1 1 d D U . . .
H51A H 0.3628 0.4007 0.6993 0.182 Uiso 0.5 1 calc R U P Q 1
N513 N 0.4188(3) 0.4047(2) 0.6832(3) 0.169(4) Uani 1 1 d D U . R 1
H513 H 0.4037 0.4018 0.6984 0.202 Uiso 0.5 1 calc R U P R 2
N514 N 0.4201(3) 0.3995(2) 0.7554(3) 0.169(4) Uani 1 1 d D U . . .
H51B H 0.4041 0.4005 0.7405 0.202 Uiso 0.5 1 calc R U P S 1
N515 N 0.3489(3) 0.3988(2) 0.7564(3) 0.168(4) Uani 1 1 d D U . T 1
H51C H 0.3640 0.3982 0.7408 0.201 Uiso 0.5 1 calc R U P T 2
C600 C 0.2238(5) 0.2553(4) 1.0776(4) 0.252(8) Uani 1 1 d D U . . .
H600 H 0.2428 0.2658 1.0794 0.302 Uiso 1 1 calc R U . . .
C601 C 0.1938(5) 0.2629(4) 1.0934(4) 0.272(9) Uani 1 1 d D U . . .
H601 H 0.1916 0.2777 1.1058 0.327 Uiso 1 1 calc R U . . .
C602 C 0.1675(5) 0.2457(4) 1.0883(4) 0.273(9) Uani 1 1 d D U . . .
H602 H 0.1473 0.2498 1.0992 0.328 Uiso 1 1 calc R U . . .
C603 C 0.1664(5) 0.2246(4) 1.0706(5) 0.236(7) Uani 1 1 d D U . . .
C604 C 0.1427(5) 0.2071(4) 1.0655(5) 0.240(8) Uani 1 1 d D U . . .
H604 H 0.1217 0.2108 1.0749 0.289 Uiso 1 1 calc R U . . .
C605 C 0.1439(4) 0.1863(4) 1.0499(5) 0.236(7) Uani 1 1 d D U . . .
H605 H 0.1252 0.1756 1.0485 0.283 Uiso 1 1 calc R U . . .
C606 C 0.1760(5) 0.1802(4) 1.0345(5) 0.242(7) Uani 1 1 d D U . . .
C607 C 0.1827(4) 0.1598(4) 1.0152(4) 0.233(7) Uani 1 1 d D U . . .
H607 H 0.1654 0.1482 1.0115 0.280 Uiso 1 1 calc R U . . .
C608 C 0.2145(5) 0.1552(4) 1.0005(5) 0.246(7) Uani 1 1 d D U . . .
H608 H 0.2189 0.1410 0.9874 0.296 Uiso 1 1 calc R U . . .
C609 C 0.2387(5) 0.1734(4) 1.0071(5) 0.236(7) Uani 1 1 d D U . . .
C610 C 0.2017(4) 0.1969(4) 1.0389(4) 0.214(6) Uani 1 1 d D U . . .
C611 C 0.1998(5) 0.2196(4) 1.0572(5) 0.224(6) Uani 1 1 d D U . . .
C612 C 0.2723(5) 0.1738(4) 0.9913(6) 0.251(9) Uani 1 1 d D U . . .
H612 H 0.2800 0.1608 0.9775 0.301 Uiso 1 1 calc R U . . .
C613 C 0.3197(4) 0.1978(4) 0.9791(4) 0.213(6) Uani 1 1 d D U . . .
C614 C 0.3464(4) 0.2082(4) 0.9943(4) 0.223(7) Uani 1 1 d D U . . .
H614 H 0.3467 0.2103 1.0177 0.268 Uiso 1 1 calc R U . . .
C615 C 0.3739(4) 0.2160(4) 0.9751(4) 0.234(7) Uani 1 1 d D U . . .
H615 H 0.3915 0.2252 0.9850 0.281 Uiso 1 1 calc R U . . .
C616 C 0.3748(4) 0.2098(4) 0.9414(4) 0.219(6) Uani 1 1 d D U . . .
C617 C 0.3475(4) 0.1993(4) 0.9259(4) 0.222(7) Uani 1 1 d D U . . .
H617 H 0.3476 0.1962 0.9027 0.266 Uiso 1 1 calc R U . . .
C618 C 0.3204(4) 0.1933(4) 0.9446(4) 0.218(7) Uani 1 1 d D U . . .
H618 H 0.3016 0.1860 0.9341 0.261 Uiso 1 1 calc R U . . .
C620 C 0.4064(6) 0.4362(5) 1.0256(6) 0.367(12) Uani 1 1 d D U . . .
H620 H 0.3966 0.4212 1.0328 0.440 Uiso 1 1 calc R U . . .
C621 C 0.3989(6) 0.4595(6) 1.0441(6) 0.413(14) Uani 1 1 d D U . . .
H621 H 0.3846 0.4600 1.0627 0.496 Uiso 1 1 calc R U . . .
C622 C 0.4145(6) 0.4802(5) 1.0316(6) 0.396(12) Uani 1 1 d D U . . .
H622 H 0.4103 0.4953 1.0428 0.475 Uiso 1 1 calc R U . . .
C623 C 0.4359(6) 0.4813(4) 1.0042(7) 0.368(11) Uani 1 1 d D U . . .
C624 C 0.4518(7) 0.5017(5) 0.9910(7) 0.382(12) Uani 1 1 d D U . . .
H624 H 0.4487 0.5173 1.0013 0.458 Uiso 1 1 calc R U . . .
C625 C 0.4723(6) 0.5004(4) 0.9630(7) 0.376(11) Uani 1 1 d D U . . .
H625 H 0.4825 0.5146 0.9536 0.452 Uiso 1 1 calc R U . . .
C626 C 0.4765(6) 0.4770(4) 0.9500(7) 0.367(10) Uani 1 1 d D U . . .
C627 C 0.4980(6) 0.4739(5) 0.9224(7) 0.356(10) Uani 1 1 d D U . . .
H627 H 0.5096 0.4878 0.9139 0.427 Uiso 1 1 calc R U . . .
C628 C 0.5022(6) 0.4511(5) 0.9078(7) 0.356(11) Uani 1 1 d D U . . .
H628 H 0.5163 0.4497 0.8891 0.427 Uiso 1 1 calc R U . . .
C629 C 0.4867(6) 0.4306(4) 0.9194(6) 0.314(9) Uani 1 1 d D U . . .
C630 C 0.4607(6) 0.4555(4) 0.9620(6) 0.320(8) Uani 1 1 d D U . . .
C631 C 0.4416(8) 0.4578(4) 0.9908(7) 0.330(9) Uani 1 1 d D U . . .
C632 C 0.4907(7) 0.4055(4) 0.9094(7) 0.300(10) Uani 1 1 d D U . . .
H632 H 0.5030 0.4012 0.8902 0.360 Uiso 1 1 calc R U . . .
C633 C 0.4755(6) 0.3646(3) 0.9183(5) 0.255(8) Uani 1 1 d D U . . .
C634 C 0.4770(7) 0.3563(4) 0.8860(5) 0.267(8) Uani 1 1 d D U . . .
H634 H 0.4806 0.3677 0.8685 0.320 Uiso 1 1 calc R U . . .
C635 C 0.4733(6) 0.3316(3) 0.8789(5) 0.247(7) Uani 1 1 d D U . . .
H635 H 0.4708 0.3266 0.8564 0.296 Uiso 1 1 calc R U . . .
C636 C 0.4729(5) 0.3136(3) 0.9042(5) 0.226(6) Uani 1 1 d D U . . .
C637 C 0.4721(6) 0.3222(4) 0.9377(4) 0.249(7) Uani 1 1 d D U . . .
H637 H 0.4718 0.3108 0.9556 0.299 Uiso 1 1 calc R U . . .
C638 C 0.4718(6) 0.3466(4) 0.9435(5) 0.254(7) Uani 1 1 d D U . . .
H638 H 0.4690 0.3521 0.9657 0.305 Uiso 1 1 calc R U . . .
C640 C 0.7794(6) 0.1828(4) 0.7738(6) 0.337(11) Uani 1 1 d D U . . .
H640 H 0.7641 0.1705 0.7807 0.405 Uiso 1 1 calc R U . . .
C641 C 0.8124(6) 0.1761(5) 0.7591(5) 0.380(12) Uani 1 1 d D U . . .
H641 H 0.8204 0.1597 0.7583 0.456 Uiso 1 1 calc R U . . .
C642 C 0.8305(6) 0.1962(5) 0.7468(5) 0.392(13) Uani 1 1 d D U . . .
H642 H 0.8518 0.1927 0.7378 0.471 Uiso 1 1 calc R U . . .
C643 C 0.8207(6) 0.2206(5) 0.7462(6) 0.362(10) Uani 1 1 d D U . . .
C644 C 0.8390(6) 0.2395(5) 0.7347(6) 0.382(11) Uani 1 1 d D U . . .
H644 H 0.8599 0.2362 0.7248 0.459 Uiso 1 1 calc R U . . .
C645 C 0.8281(6) 0.2632(5) 0.7370(6) 0.376(11) Uani 1 1 d D U . . .
H645 H 0.8420 0.2762 0.7297 0.451 Uiso 1 1 calc R U . . .
C646 C 0.7944(6) 0.2691(5) 0.7511(6) 0.323(9) Uani 1 1 d D U . . .
C647 C 0.7802(5) 0.2914(4) 0.7538(5) 0.299(8) Uani 1 1 d D U . . .
H647 H 0.7917 0.3056 0.7460 0.359 Uiso 1 1 calc R U . . .
C648 C 0.7488(5) 0.2941(4) 0.7679(5) 0.306(9) Uani 1 1 d D U . . .
H648 H 0.7382 0.3097 0.7701 0.367 Uiso 1 1 calc R U . . .
C649 C 0.7337(5) 0.2718(4) 0.7788(5) 0.238(7) Uani 1 1 d D U . . .
C650 C 0.7792(5) 0.2479(4) 0.7631(5) 0.285(7) Uani 1 1 d D U . . .
C651 C 0.7907(6) 0.2245(4) 0.7636(8) 0.313(9) Uani 1 1 d D U . . .
C652 C 0.6980(4) 0.2712(4) 0.7898(5) 0.231(7) Uani 1 1 d D U . . .
H652 H 0.6830 0.2846 0.7874 0.277 Uiso 1 1 calc R U . . .
C653 C 0.6565(4) 0.2471(3) 0.8140(4) 0.183(5) Uani 1 1 d D U . . .
C654 C 0.6508(4) 0.2297(3) 0.8388(4) 0.201(6) Uani 1 1 d D U . . .
H654 H 0.6689 0.2210 0.8487 0.242 Uiso 1 1 calc R U . . .
C655 C 0.6188(4) 0.2251(3) 0.8487(4) 0.195(6) Uani 1 1 d D U . . .
H655 H 0.6153 0.2138 0.8664 0.235 Uiso 1 1 calc R U . . .
C656 C 0.5910(3) 0.2363(3) 0.8339(4) 0.190(5) Uani 1 1 d D U . . .
C657 C 0.5977(4) 0.2530(3) 0.8094(4) 0.209(6) Uani 1 1 d D U . . .
H657 H 0.5796 0.2613 0.7992 0.251 Uiso 1 1 calc R U . . .
C658 C 0.6295(4) 0.2583(3) 0.7986(4) 0.207(6) Uani 1 1 d D U . . .
H658 H 0.6328 0.2696 0.7809 0.249 Uiso 1 1 calc R U . . .
C660 C 0.6058(6) 0.0078(5) 0.8045(5) 0.351(11) Uani 1 1 d D U . . .
H660 H 0.6166 0.0234 0.8036 0.421 Uiso 1 1 calc R U . . .
C661 C 0.6221(6) -0.0123(5) 0.7895(5) 0.399(13) Uani 1 1 d D U . . .
H661 H 0.6440 -0.0119 0.7806 0.479 Uiso 1 1 calc R U . . .
C662 C 0.6018(6) -0.0327(5) 0.7895(5) 0.416(12) Uani 1 1 d D U . . .
H662 H 0.6112 -0.0468 0.7792 0.499 Uiso 1 1 calc R U . . .
C663 C 0.5694(6) -0.0366(4) 0.8019(7) 0.402(11) Uani 1 1 d D U . . .
C664 C 0.5449(7) -0.0556(5) 0.8039(7) 0.409(12) Uani 1 1 d D U . . .
H664 H 0.5509 -0.0711 0.7948 0.490 Uiso 1 1 calc R U . . .
C665 C 0.5138(7) -0.0542(4) 0.8173(7) 0.393(11) Uani 1 1 d D U . . .
H665 H 0.4995 -0.0681 0.8184 0.471 Uiso 1 1 calc R U . . .
C666 C 0.5038(6) -0.0301(4) 0.8299(6) 0.365(10) Uani 1 1 d D U . . .
C667 C 0.4724(6) -0.0268(4) 0.8443(6) 0.342(9) Uani 1 1 d D U . . .
H667 H 0.4571 -0.0401 0.8444 0.410 Uiso 1 1 calc R U . . .
C668 C 0.4634(5) -0.0045(4) 0.8585(6) 0.320(9) Uani 1 1 d D U . . .
H668 H 0.4424 -0.0023 0.8687 0.384 Uiso 1 1 calc R U . . .
C669 C 0.4876(5) 0.0149(4) 0.8568(6) 0.279(8) Uani 1 1 d D U . . .
C670 C 0.5267(5) -0.0106(4) 0.8302(6) 0.330(9) Uani 1 1 d D U . . .
C671 C 0.5577(6) -0.0136(4) 0.8141(9) 0.353(10) Uani 1 1 d D U . . .
C672 C 0.4816(5) 0.0408(4) 0.8662(7) 0.278(8) Uani 1 1 d D U . . .
H672 H 0.4608 0.0467 0.8739 0.334 Uiso 1 1 calc R U . . .
C673 C 0.5018(5) 0.0813(3) 0.8659(6) 0.241(7) Uani 1 1 d D U . . .
C674 C 0.4716(4) 0.0927(3) 0.8560(5) 0.216(6) Uani 1 1 d D U . . .
H674 H 0.4528 0.0831 0.8497 0.259 Uiso 1 1 calc R U . . .
C675 C 0.4701(5) 0.1181(3) 0.8555(5) 0.229(7) Uani 1 1 d D U . . .
H675 H 0.4514 0.1258 0.8453 0.274 Uiso 1 1 calc R U . . .
C676 C 0.4949(4) 0.1333(3) 0.8694(5) 0.212(6) Uani 1 1 d D U . . .
C677 C 0.5235(4) 0.1212(3) 0.8812(5) 0.226(7) Uani 1 1 d D U . . .
H677 H 0.5413 0.1306 0.8902 0.271 Uiso 1 1 calc R U . . .
C678 C 0.5262(5) 0.0962(3) 0.8799(6) 0.236(7) Uani 1 1 d D U . . .
H678 H 0.5455 0.0887 0.8890 0.284 Uiso 1 1 calc R U . . .
C680 C 0.4061(4) 0.2145(3) 0.9217(5) 0.218(6) Uani 1 1 d D U . . .
C681 C 0.4161(4) 0.2385(3) 0.9175(5) 0.217(6) Uani 1 1 d D U . . .
C682 C 0.3980(4) 0.2601(3) 0.9278(6) 0.237(7) Uani 1 1 d D U . . .
H682 H 0.3761 0.2600 0.9365 0.284 Uiso 1 1 calc R U . . .
C683 C 0.4172(5) 0.2809(4) 0.9230(6) 0.254(8) Uani 1 1 d D U . . .
H683 H 0.4120 0.2974 0.9292 0.305 Uiso 1 1 calc R U . . .
C684 C 0.4475(4) 0.2722(3) 0.9062(6) 0.228(7) Uani 1 1 d D U . . .
C685 C 0.4745(4) 0.2868(3) 0.8972(4) 0.214(5) Uani 1 1 d D U . . .
C686 C 0.5038(4) 0.2788(3) 0.8810(5) 0.201(6) Uani 1 1 d D U . . .
C687 C 0.5334(4) 0.2927(3) 0.8763(5) 0.229(7) Uani 1 1 d D U . . .
H687 H 0.5366 0.3095 0.8818 0.275 Uiso 1 1 calc R U . . .
C688 C 0.5564(4) 0.2773(3) 0.8624(5) 0.219(7) Uani 1 1 d D U . . .
H688 H 0.5783 0.2815 0.8558 0.263 Uiso 1 1 calc R U . . .
C689 C 0.5409(4) 0.2540(3) 0.8598(5) 0.203(6) Uani 1 1 d D U . . .
C690 C 0.5571(4) 0.2325(3) 0.8486(5) 0.205(6) Uani 1 1 d D U . . .
C691 C 0.5452(4) 0.2086(3) 0.8475(5) 0.196(5) Uani 1 1 d D U . . .
C692 C 0.5613(4) 0.1876(3) 0.8325(5) 0.224(7) Uani 1 1 d D U . . .
H692 H 0.5813 0.1879 0.8201 0.268 Uiso 1 1 calc R U . . .
C693 C 0.5429(4) 0.1676(3) 0.8393(5) 0.226(7) Uani 1 1 d D U . . .
H693 H 0.5476 0.1511 0.8328 0.271 Uiso 1 1 calc R U . . .
C694 C 0.5144(4) 0.1758(3) 0.8585(5) 0.199(6) Uani 1 1 d D U . . .
C695 C 0.4899(4) 0.1610(3) 0.8720(4) 0.204(5) Uani 1 1 d D U . . .
C696 C 0.4607(4) 0.1687(3) 0.8895(4) 0.204(6) Uani 1 1 d D U . . .
C697 C 0.4368(4) 0.1534(3) 0.9066(5) 0.217(6) Uani 1 1 d D U . . .
H697 H 0.4367 0.1359 0.9076 0.261 Uiso 1 1 calc R U . . .
C698 C 0.4152(4) 0.1686(3) 0.9207(5) 0.220(6) Uani 1 1 d D U . . .
H698 H 0.3973 0.1638 0.9346 0.264 Uiso 1 1 calc R U . . .
C699 C 0.4230(4) 0.1931(3) 0.9117(5) 0.214(6) Uani 1 1 d D U . . .
N600 N 0.2268(3) 0.2339(3) 1.0601(4) 0.224(6) Uani 1 1 d D U . . .
N601 N 0.2323(3) 0.1933(3) 1.0249(4) 0.222(5) Uani 1 1 d D U . . .
N602 N 0.2899(3) 0.1934(3) 0.9982(4) 0.217(6) Uani 1 1 d D U . . .
N603 N 0.4272(6) 0.4360(4) 0.9985(6) 0.339(9) Uani 1 1 d D U . . .
N604 N 0.4688(6) 0.4309(4) 0.9478(5) 0.308(8) Uani 1 1 d D U . . .
N605 N 0.4768(5) 0.3892(3) 0.9274(5) 0.267(7) Uani 1 1 d D U . . .
N606 N 0.7724(5) 0.2067(4) 0.7768(5) 0.293(7) Uani 1 1 d D U . . .
N607 N 0.7474(4) 0.2493(3) 0.7780(4) 0.250(6) Uani 1 1 d D U . . .
N608 N 0.6899(3) 0.2495(3) 0.8035(3) 0.197(5) Uani 1 1 d D U . . .
N609 N 0.5764(5) 0.0068(4) 0.8199(6) 0.328(8) Uani 1 1 d D U . . .
N610 N 0.5177(5) 0.0112(3) 0.8447(6) 0.302(7) Uani 1 1 d D U . . .
N611 N 0.5080(4) 0.0547(3) 0.8626(4) 0.243(6) Uani 1 1 d D U . . .
N612 N 0.4444(4) 0.2469(3) 0.9025(4) 0.227(5) Uani 1 1 d D U . . .
H61A H 0.4587 0.2375 0.8920 0.273 Uiso 0.5 1 calc R U P U 1
N613 N 0.5096(3) 0.2547(3) 0.8730(4) 0.211(5) Uani 1 1 d D U . V 1
H613 H 0.4960 0.2422 0.8758 0.254 Uiso 0.5 1 calc R U P V 2
N614 N 0.5162(3) 0.2003(3) 0.8638(4) 0.201(5) Uani 1 1 d D U . . .
H61B H 0.5021 0.2094 0.8752 0.241 Uiso 0.5 1 calc R U P W 1
N615 N 0.4522(3) 0.1931(3) 0.8937(3) 0.200(5) Uani 1 1 d D U . X 1
H61C H 0.4631 0.2061 0.8865 0.241 Uiso 0.5 1 calc R U P X 2
B100 B 0.6428(5) 0.3239(3) 0.7525(5) 0.40(5) Uiso 0.5 1 d D . P . .
F101 F 0.6595(6) 0.3373(4) 0.7743(6) 0.323(13) Uiso 0.5 1 d D . P . .
F102 F 0.6310(5) 0.3386(3) 0.7291(5) 0.244(8) Uiso 0.5 1 d D . P . .
F103 F 0.6176(6) 0.3134(5) 0.7678(6) 0.326(13) Uiso 0.5 1 d D . P . .
F104 F 0.6611(4) 0.3061(3) 0.7396(4) 0.219(7) Uiso 0.5 1 d D . P . .
B200 B 0.1528(5) 0.1814(4) 0.5837(5) 0.26(2) Uiso 0.5 1 d D . P . .
F201 F 0.1738(5) 0.1699(4) 0.5638(5) 0.266(9) Uiso 0.5 1 d D . P . .
F202 F 0.1365(5) 0.1646(4) 0.6006(5) 0.274(10) Uiso 0.5 1 d D . P . .
F203 F 0.1322(5) 0.1943(4) 0.5650(5) 0.257(9) Uiso 0.5 1 d D . P . .
F204 F 0.1690(6) 0.1965(4) 0.6039(6) 0.336(14) Uiso 0.5 1 d D . P . .
B300 B -0.0020(5) 0.1810(4) 0.5367(5) 0.38(8) Uiso 0.25 1 d D . P . .
F301 F -0.0058(6) 0.2009(4) 0.5181(6) 0.149(9) Uiso 0.25 1 d D . P . .
F302 F -0.0293(6) 0.1769(5) 0.5539(7) 0.214(14) Uiso 0.25 1 d D . P . .
F303 F 0.0043(6) 0.1617(4) 0.5177(6) 0.169(10) Uiso 0.25 1 d D . P . .
F304 F 0.0233(6) 0.1837(5) 0.5577(6) 0.200(12) Uiso 0.25 1 d D . P . .
B400 B 0.1196(4) 0.3504(3) 0.6719(4) 0.29(3) Uiso 0.5 1 d D . P . .
F401 F 0.1030(4) 0.3670(3) 0.6545(4) 0.193(6) Uiso 0.5 1 d D . P . .
F402 F 0.1016(4) 0.3300(3) 0.6713(4) 0.222(7) Uiso 0.5 1 d D . P . .
F403 F 0.1255(4) 0.3589(3) 0.7021(3) 0.184(6) Uiso 0.5 1 d D . P . .
F404 F 0.1488(5) 0.3451(5) 0.6589(6) 0.337(14) Uiso 0.5 1 d D . P . .
B600 B 0.4222(4) 0.3684(3) 0.4574(4) 0.40(5) Uiso 0.5 1 d D . P . .
F601 F 0.4267(4) 0.3456(3) 0.4679(4) 0.226(7) Uiso 0.5 1 d D . P . .
F602 F 0.3900(3) 0.3737(3) 0.4582(4) 0.179(5) Uiso 0.5 1 d D . P . .
F603 F 0.4327(4) 0.3711(3) 0.4265(4) 0.226(7) Uiso 0.5 1 d D . P . .
F604 F 0.4414(4) 0.3827(3) 0.4760(5) 0.251(9) Uiso 0.5 1 d D . P . .
B700 B 0.4864(5) 0.1715(4) 0.4419(5) 0.20(3) Uiso 0.25 1 d D . P . .
F701 F 0.4556(5) 0.1647(8) 0.4485(9) 0.39(4) Uiso 0.25 1 d D . P . .
F702 F 0.5066(4) 0.1614(3) 0.4641(4) 0.090(6) Uiso 0.25 1 d D . P . .
F703 F 0.4889(8) 0.1957(4) 0.4440(6) 0.194(12) Uiso 0.25 1 d D . P . .
F704 F 0.4939(5) 0.1648(4) 0.4112(4) 0.113(7) Uiso 0.25 1 d D . P . .
B800 B 0.6130(5) 0.1405(3) 0.7893(5) 0.229(19) Uiso 0.5 1 d D . P . .
F801 F 0.6377(4) 0.1265(3) 0.7785(4) 0.215(7) Uiso 0.5 1 d D . P . .
F802 F 0.6249(5) 0.1611(3) 0.8021(5) 0.243(8) Uiso 0.5 1 d D . P . .
F803 F 0.5951(4) 0.1286(3) 0.8114(4) 0.223(7) Uiso 0.5 1 d D . P . .
F804 F 0.5934(6) 0.1469(5) 0.7644(6) 0.384(17) Uiso 0.5 1 d D . P . .
B900 B 0.3479(5) 0.3200(4) 0.9629(6) 0.22(4) Uiso 0.25 1 d D . P . .
F901 F 0.3794(4) 0.3261(3) 0.9584(5) 0.095(6) Uiso 0.25 1 d D . P . .
F902 F 0.3384(7) 0.3041(5) 0.9399(7) 0.207(13) Uiso 0.25 1 d D . P . .
F903 F 0.3443(9) 0.3093(7) 0.9922(7) 0.30(2) Uiso 0.25 1 d D . P . .
F904 F 0.3281(6) 0.3395(5) 0.9616(8) 0.209(13) Uiso 0.25 1 d D . P . .
B110 B 0.2563(5) 0.4026(3) 0.8890(5) 0.36(4) Uiso 0.5 1 d D . P . .
F111 F 0.2336(5) 0.3852(4) 0.8912(6) 0.297(11) Uiso 0.5 1 d D . P . .
F112 F 0.2651(6) 0.4045(4) 0.8576(4) 0.275(10) Uiso 0.5 1 d D . P . .
F113 F 0.2836(5) 0.3963(4) 0.9054(6) 0.301(11) Uiso 0.5 1 d D . P . .
F114 F 0.2441(4) 0.4238(3) 0.8998(4) 0.199(6) Uiso 0.5 1 d D . P . .
B120 B 0.2479(4) 0.4080(3) 0.4013(4) 0.23(2) Uiso 0.5 1 d D . P . .
F121 F 0.2255(4) 0.3920(3) 0.4124(5) 0.247(8) Uiso 0.5 1 d D . P . .
F122 F 0.2377(4) 0.4154(3) 0.3715(4) 0.231(8) Uiso 0.5 1 d D . P . .
F123 F 0.2781(3) 0.3982(3) 0.3984(4) 0.188(6) Uiso 0.5 1 d D . P . .
F124 F 0.2480(3) 0.4266(2) 0.4227(3) 0.163(5) Uiso 0.5 1 d D . P . .
B140 B 0.2537(6) -0.0005(5) 0.7425(6) 0.13(2) Uiso 0.25 1 d D . P . .
F141 F 0.2473(8) 0.0195(5) 0.7247(8) 0.226(15) Uiso 0.25 1 d D . P . .
F142 F 0.2496(8) -0.0195(5) 0.7222(8) 0.222(14) Uiso 0.25 1 d D . P . .
F143 F 0.2324(8) -0.0025(8) 0.7672(8) 0.31(2) Uiso 0.25 1 d D . P . .
F144 F 0.2835(6) 0.0004(5) 0.7565(7) 0.185(11) Uiso 0.25 1 d D . P . .
B150 B 0.1233(6) 0.4557(5) 0.6510(7) 0.21(3) Uiso 0.25 1 d D . P . .
F151 F 0.1515(6) 0.4571(7) 0.6676(10) 0.28(2) Uiso 0.25 1 d D . P . .
F152 F 0.1271(13) 0.4426(8) 0.6238(8) 0.39(3) Uiso 0.25 1 d D . P . .
F153 F 0.1143(8) 0.4783(5) 0.6427(8) 0.218(14) Uiso 0.25 1 d D . P . .
F154 F 0.1005(6) 0.4452(4) 0.6698(6) 0.136(8) Uiso 0.25 1 d D . P . .
B160 B 0.4504(5) 0.0659(4) 0.3928(5) 0.30(3) Uiso 0.5 1 d D . P . .
F161 F 0.4672(7) 0.0772(5) 0.4165(7) 0.374(16) Uiso 0.5 1 d D . P . .
F162 F 0.4668(4) 0.0458(3) 0.3848(5) 0.224(7) Uiso 0.5 1 d D . P . .
F163 F 0.4468(7) 0.0811(4) 0.3674(6) 0.327(13) Uiso 0.5 1 d D . P . .
F164 F 0.4201(4) 0.0597(4) 0.4025(5) 0.248(9) Uiso 0.5 1 d D . P . .
B170 B 0.2534(5) 0.1414(4) 0.9089(5) 0.19(3) Uiso 0.25 1 d D . P . .
F171 F 0.2843(6) 0.1416(8) 0.8981(10) 0.48(5) Uiso 0.25 1 d D . P . .
F172 F 0.2502(6) 0.1252(4) 0.9332(5) 0.143(9) Uiso 0.25 1 d D . P . .
F173 F 0.2462(5) 0.1635(3) 0.9208(5) 0.110(7) Uiso 0.25 1 d D . P . .
F174 F 0.2332(6) 0.1358(4) 0.8841(5) 0.136(8) Uiso 0.25 1 d D . P . .
N10 N 0.7000(6) 0.3583(5) 0.6128(6) 0.334(11) Uiso 1 1 d D U . . .
C10 C 0.6782(6) 0.3908(5) 0.5700(6) 0.298(11) Uiso 1 1 d D U . . .
H10A H 0.6888 0.4068 0.5737 0.447 Uiso 1 1 calc R U . . .
H10B H 0.6542 0.3922 0.5740 0.447 Uiso 1 1 calc R U . . .
H10C H 0.6818 0.3856 0.5470 0.447 Uiso 1 1 calc R U . . .
C11 C 0.6925(6) 0.3726(5) 0.5924(6) 0.243(8) Uiso 1 1 d D U . . .
N12 N 0.4081(7) 0.0469(4) 0.8382(6) 0.163(8) Uiso 0.5 1 d D U P . .
C12 C 0.3469(9) 0.0337(11) 0.8363(15) 0.36(3) Uiso 0.5 1 d D U P . .
H12A H 0.3300 0.0385 0.8525 0.545 Uiso 0.5 1 calc R U P . .
H12B H 0.3402 0.0395 0.8142 0.545 Uiso 0.5 1 calc R U P . .
H12C H 0.3490 0.0157 0.8360 0.545 Uiso 0.5 1 calc R U P . .
C13 C 0.3796(9) 0.0450(8) 0.8458(10) 0.256(18) Uiso 0.5 1 d D U P . .
N14 N 0.5565(9) 0.1402(7) 0.3118(9) 0.259(14) Uiso 0.5 1 d D U P . .
C14 C 0.4941(10) 0.1361(9) 0.3295(12) 0.30(2) Uiso 0.5 1 d D U P . .
H14A H 0.4826 0.1497 0.3182 0.456 Uiso 0.5 1 calc R U P . .
H14B H 0.4882 0.1362 0.3531 0.456 Uiso 0.5 1 calc R U P . .
H14C H 0.4874 0.1204 0.3196 0.456 Uiso 0.5 1 calc R U P . .
C15 C 0.5308(10) 0.1393(7) 0.3262(9) 0.212(14) Uiso 0.5 1 d D U P . .
N18 N 0.0793(9) 0.0551(6) 0.4587(9) 0.255(14) Uiso 0.5 1 d D U P . .
C18 C 0.1156(13) 0.0270(9) 0.4208(12) 0.32(2) Uiso 0.5 1 d D U P . .
H18A H 0.1267 0.0357 0.4026 0.482 Uiso 0.5 1 calc R U P . .
H18B H 0.1323 0.0192 0.4352 0.482 Uiso 0.5 1 calc R U P . .
H18C H 0.1007 0.0144 0.4116 0.482 Uiso 0.5 1 calc R U P . .
C19 C 0.0961(8) 0.0448(6) 0.4402(8) 0.161(10) Uiso 0.5 1 d D U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 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'
Co Co 0.3483 0.9277 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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
N607 Co1 N307 162.2(7) . .
N607 Co1 N608 77.7(6) . .
N307 Co1 N608 118.8(6) . .
N607 Co1 N308 114.1(7) . .
N307 Co1 N308 75.4(6) . .
N608 Co1 N308 87.3(6) . .
N607 Co1 N306 97.3(7) . .
N307 Co1 N306 75.2(6) . .
N608 Co1 N306 97.2(7) . .
N308 Co1 N306 148.5(6) . .
N607 Co1 N606 74.3(7) . .
N307 Co1 N606 90.3(7) . .
N608 Co1 N606 150.3(7) . .
N308 Co1 N606 95.5(8) . .
N306 Co1 N606 95.7(8) . .
N610 Co2 N207 159.9(7) . .
N610 Co2 N611 76.7(7) . .
N207 Co2 N611 119.1(7) . .
N610 Co2 N208 120.0(8) . .
N207 Co2 N208 75.5(6) . .
N611 Co2 N208 87.2(7) . .
N610 Co2 N206 92.9(9) . .
N207 Co2 N206 72.9(6) . .
N611 Co2 N206 100.3(8) . .
N208 Co2 N206 147.1(7) . .
N610 Co2 N609 75.2(7) . .
N207 Co2 N609 90.7(7) . .
N611 Co2 N609 149.9(7) . .
N208 Co2 N609 97.6(8) . .
N206 Co2 N609 91.7(9) . .
N210 Co3 N304 164.4(6) . .
N210 Co3 N305 118.6(6) . .
N304 Co3 N305 72.3(6) . .
N210 Co3 N209 77.3(6) . .
N304 Co3 N209 90.7(7) . .
N305 Co3 N209 97.0(8) . .
N210 Co3 N211 72.3(6) . .
N304 Co3 N211 121.1(5) . .
N305 Co3 N211 88.0(6) . .
N209 Co3 N211 147.6(7) . .
N210 Co3 N303 96.1(7) . .
N304 Co3 N303 75.7(6) . .
N305 Co3 N303 144.3(6) . .
N209 Co3 N303 98.9(8) . .
N211 Co3 N303 95.3(6) . .
N507 Co4 N310 167.3(6) . .
N507 Co4 N508 77.3(5) . .
N310 Co4 N508 114.1(6) . .
N507 Co4 N311 115.6(6) . .
N310 Co4 N311 72.1(6) . .
N508 Co4 N311 87.2(5) . .
N507 Co4 N309 97.9(7) . .
N310 Co4 N309 75.3(7) . .
N508 Co4 N309 99.1(7) . .
N311 Co4 N309 146.5(6) . .
N507 Co4 N506 74.4(6) . .
N310 Co4 N506 95.1(6) . .
N508 Co4 N506 150.2(5) . .
N311 Co4 N506 96.7(5) . .
N309 Co4 N506 93.8(7) . .
N407 Co5 N301 163.7(6) . .
N407 Co5 N408 76.4(6) . .
N301 Co5 N408 115.9(6) . .
N407 Co5 N302 120.2(6) . .
N301 Co5 N302 73.0(5) . .
N408 Co5 N302 86.1(5) . .
N407 Co5 N406 73.2(6) . .
N301 Co5 N406 96.9(7) . .
N408 Co5 N406 146.2(7) . .
N302 Co5 N406 96.5(6) . .
N407 Co5 N300 92.8(7) . .
N301 Co5 N300 74.6(6) . .
N408 Co5 N300 102.4(7) . .
N302 Co5 N300 147.0(6) . .
N406 Co5 N300 93.6(7) . .
N504 Co6 N410 163.4(6) . .
N504 Co6 N411 118.3(6) . .
N410 Co6 N411 73.6(6) . .
N504 Co6 N505 73.7(5) . .
N410 Co6 N505 120.1(6) . .
N411 Co6 N505 88.7(5) . .
N504 Co6 N409 94.3(6) . .
N410 Co6 N409 75.6(6) . .
N411 Co6 N409 147.2(6) . .
N505 Co6 N409 97.1(6) . .
N504 Co6 N503 77.4(5) . .
N410 Co6 N503 90.2(6) . .
N411 Co6 N503 96.1(6) . .
N505 Co6 N503 149.3(5) . .
N409 Co6 N503 95.0(6) . .
N104 Co7 N501 163.6(5) . .
N104 Co7 N105 72.4(5) . .
N501 Co7 N105 118.5(5) . .
N104 Co7 N502 119.5(5) . .
N501 Co7 N502 74.8(5) . .
N105 Co7 N502 87.9(5) . .
N104 Co7 N103 77.1(5) . .
N501 Co7 N103 92.9(5) . .
N105 Co7 N103 148.6(5) . .
N502 Co7 N103 100.9(5) . .
N104 Co7 N500 90.5(6) . .
N501 Co7 N500 76.5(5) . .
N105 Co7 N500 96.6(5) . .
N502 Co7 N500 149.4(5) . .
N103 Co7 N500 90.9(5) . .
N401 Co8 N101 167.7(7) . .
N401 Co8 N400 80.0(7) . .
N101 Co8 N400 97.5(8) . .
N401 Co8 N102 116.3(6) . .
N101 Co8 N102 75.9(6) . .
N400 Co8 N102 95.9(7) . .
N401 Co8 N402 74.8(6) . .
N101 Co8 N402 108.7(7) . .
N400 Co8 N402 153.7(7) . .
N102 Co8 N402 88.7(7) . .
N401 Co8 N100 90.8(7) . .
N101 Co8 N100 77.2(6) . .
N400 Co8 N100 91.8(8) . .
N102 Co8 N100 152.8(7) . .
N402 Co8 N100 95.8(7) . .
N404 Co9 N201 163.4(6) . .
N404 Co9 N405 72.0(6) . .
N201 Co9 N405 117.8(6) . .
N404 Co9 N202 119.4(5) . .
N201 Co9 N202 75.6(6) . .
N405 Co9 N202 88.9(6) . .
N404 Co9 N403 79.2(6) . .
N201 Co9 N403 93.4(7) . .
N405 Co9 N403 148.1(7) . .
N202 Co9 N403 93.6(7) . .
N404 Co9 N200 91.6(6) . .
N201 Co9 N200 74.8(6) . .
N405 Co9 N200 94.9(7) . .
N202 Co9 N200 148.2(6) . .
N403 Co9 N200 99.4(8) . .
N604 Co10 N603 83.0(8) . .
N604 Co10 N511 115.8(9) . .
N603 Co10 N511 98.0(8) . .
N604 Co10 N509 104.5(10) . .
N603 Co10 N509 86.7(11) . .
N511 Co10 N509 139.7(8) . .
N604 Co10 N510 167.4(9) . .
N603 Co10 N510 85.4(9) . .
N511 Co10 N510 70.8(7) . .
N509 Co10 N510 69.6(7) . .
N604 Co10 N605 71.6(8) . .
N603 Co10 N605 154.0(8) . .
N511 Co10 N605 88.2(7) . .
N509 Co10 N605 104.9(9) . .
N510 Co10 N605 120.3(8) . .
N107 Co11 N601 163.6(6) . .
N107 Co11 N108 76.6(6) . .
N601 Co11 N108 116.6(6) . .
N107 Co11 N602 117.2(6) . .
N601 Co11 N602 75.2(6) . .
N108 Co11 N602 85.6(6) . .
N107 Co11 N600 93.1(6) . .
N601 Co11 N600 76.7(6) . .
N108 Co11 N600 95.3(6) . .
N602 Co11 N600 148.9(6) . .
N107 Co11 N106 73.1(6) . .
N601 Co11 N106 94.5(7) . .
N108 Co11 N106 148.9(7) . .
N602 Co11 N106 101.9(7) . .
N600 Co11 N106 93.4(7) . .
N204 Co12 N110 166.4(6) . .
N204 Co12 N111 115.8(6) . .
N110 Co12 N111 71.9(6) . .
N204 Co12 N109 98.0(6) . .
N110 Co12 N109 75.5(6) . .
N111 Co12 N109 146.1(6) . .
N204 Co12 N203 77.3(6) . .
N110 Co12 N203 90.8(7) . .
N111 Co12 N203 98.2(7) . .
N109 Co12 N203 91.3(6) . .
N204 Co12 N205 71.6(6) . .
N110 Co12 N205 120.9(6) . .
N111 Co12 N205 88.4(6) . .
N109 Co12 N205 100.5(6) . .
N203 Co12 N205 147.9(6) . .
N100 C100 C101 120.1(19) . .
N100 C100 H100 120.0 . .
C101 C100 H100 120.0 . .
C102 C101 C100 115.4(19) . .
C102 C101 H101 122.3 . .
C100 C101 H101 122.3 . .
C103 C102 C101 129(2) . .
C103 C102 H102 115.7 . .
C101 C102 H102 115.7 . .
C104 C103 C102 133(2) . .
C104 C103 C111 118(2) . .
C102 C103 C111 108.7(19) . .
C105 C104 C103 130(2) . .
C105 C104 H104 115.1 . .
C103 C104 H104 115.1 . .
C104 C105 C106 115(2) . .
C104 C105 H105 122.4 . .
C106 C105 H105 122.4 . .
C110 C106 C107 116.6(19) . .
C110 C106 C105 118.7(19) . .
C107 C106 C105 125(2) . .
C106 C107 C108 124(2) . .
C106 C107 H107 117.9 . .
C108 C107 H107 117.9 . .
C109 C108 C107 112.7(18) . .
C109 C108 H108 123.7 . .
C107 C108 H108 123.7 . .
N101 C109 C108 124.7(18) . .
N101 C109 C112 113.4(18) . .
C108 C109 C112 121.9(18) . .
C106 C110 N101 122.6(18) . .
C106 C110 C111 124.7(18) . .
N101 C110 C111 112.7(17) . .
N100 C111 C110 119.2(18) . .
N100 C111 C103 127.7(18) . .
C110 C111 C103 113.1(18) . .
N102 C112 C109 113.5(18) . .
N102 C112 H112 123.3 . .
C109 C112 H112 123.3 . .
C114 C113 C118 120.6(15) . .
C114 C113 N102 121.0(16) . .
C118 C113 N102 118.4(15) . .
C113 C114 C115 120.2(15) . .
C113 C114 H114 119.9 . .
C115 C114 H114 119.9 . .
C114 C115 C116 120.0(14) . .
C114 C115 H115 120.0 . .
C116 C115 H115 120.0 . .
C117 C116 C115 118.8(13) . .
C117 C116 C180 120.3(14) . .
C115 C116 C180 120.7(14) . .
C116 C117 C118 121.0(15) . .
C116 C117 H117 119.5 . .
C118 C117 H117 119.5 . .
C117 C118 C113 119.1(15) . .
C117 C118 H118 120.4 . .
C113 C118 H118 120.4 . .
N103 C120 C121 121.1(16) . .
N103 C120 H120 119.5 . .
C121 C120 H120 119.5 . .
C122 C121 C120 114.4(17) . .
C122 C121 H121 122.8 . .
C120 C121 H121 122.8 . .
C121 C122 C123 127.9(19) . .
C121 C122 H122 116.1 . .
C123 C122 H122 116.1 . .
C124 C123 C122 130.7(18) . .
C124 C123 C131 118.4(18) . .
C122 C123 C131 110.9(17) . .
C125 C124 C123 126.2(19) . .
C125 C124 H124 116.9 . .
C123 C124 H124 116.9 . .
C126 C125 C124 115.5(19) . .
C126 C125 H125 122.3 . .
C124 C125 H125 122.3 . .
C130 C126 C125 120.7(18) . .
C130 C126 C127 119.8(17) . .
C125 C126 C127 119.6(19) . .
C126 C127 C128 117.0(18) . .
C126 C127 H127 121.5 . .
C128 C127 H127 121.5 . .
C129 C128 C127 122.7(17) . .
C129 C128 H128 118.7 . .
C127 C128 H128 118.7 . .
C128 C129 N104 123.2(14) . .
C128 C129 C132 132.4(17) . .
N104 C129 C132 104.3(15) . .
C126 C130 C131 122.2(16) . .
C126 C130 N104 121.0(15) . .
C131 C130 N104 116.5(15) . .
N103 C131 C130 114.1(15) . .
N103 C131 C123 129.1(17) . .
C130 C131 C123 116.9(17) . .
N105 C132 C129 123.1(18) . .
N105 C132 H132 118.5 . .
C129 C132 H132 118.5 . .
C134 C133 C138 117.9(13) . .
C134 C133 N105 121.8(14) . .
C138 C133 N105 119.8(14) . .
C135 C134 C133 121.1(15) . .
C135 C134 H134 119.4 . .
C133 C134 H134 119.4 . .
C134 C135 C136 120.1(14) . .
C134 C135 H135 120.0 . .
C136 C135 H135 120.0 . .
C137 C136 C135 117.6(13) . .
C137 C136 C185 122.8(14) . .
C135 C136 C185 119.5(13) . .
C138 C137 C136 120.8(14) . .
C138 C137 H137 119.6 . .
C136 C137 H137 119.6 . .
C137 C138 C133 122.0(15) . .
C137 C138 H138 119.0 . .
C133 C138 H138 119.0 . .
N106 C140 C141 119.3(18) . .
N106 C140 H140 120.4 . .
C141 C140 H140 120.4 . .
C142 C141 C140 112.8(18) . .
C142 C141 H141 123.6 . .
C140 C141 H141 123.6 . .
C141 C142 C143 128.3(19) . .
C141 C142 H142 115.8 . .
C143 C142 H142 115.8 . .
C144 C143 C142 124.9(19) . .
C144 C143 C151 123(2) . .
C142 C143 C151 112.2(19) . .
C145 C144 C143 120(2) . .
C145 C144 H144 120.1 . .
C143 C144 H144 120.1 . .
C144 C145 C146 122(2) . .
C144 C145 H145 119.1 . .
C146 C145 H145 119.1 . .
C147 C146 C150 120.6(19) . .
C147 C146 C145 127(2) . .
C150 C146 C145 111.9(18) . .
C146 C147 C148 123.0(19) . .
C146 C147 H147 118.5 . .
C148 C147 H147 118.5 . .
C147 C148 C149 112.7(17) . .
C147 C148 H148 123.6 . .
C149 C148 H148 123.6 . .
N107 C149 C148 127.7(16) . .
N107 C149 C152 112.1(16) . .
C148 C149 C152 120.2(17) . .
C151 C150 C146 127.5(19) . .
C151 C150 N107 111.1(18) . .
C146 C150 N107 121.2(18) . .
N106 C151 C150 119.6(18) . .
N106 C151 C143 124.3(19) . .
C150 C151 C143 116.1(19) . .
N108 C152 C149 112.3(16) . .
N108 C152 H152 123.8 . .
C149 C152 H152 123.8 . .
C154 C153 C158 120.1(15) . .
C154 C153 N108 115.3(16) . .
C158 C153 N108 124.6(16) . .
C155 C154 C153 116.8(16) . .
C155 C154 H154 121.6 . .
C153 C154 H154 121.6 . .
C154 C155 C156 125.6(16) . .
C154 C155 H155 117.2 . .
C156 C155 H155 117.2 . .
C157 C156 C155 114.8(14) . .
C157 C156 C190 124.2(15) . .
C155 C156 C190 120.8(15) . .
C158 C157 C156 122.9(15) . .
C158 C157 H157 118.5 . .
C156 C157 H157 118.5 . .
C157 C158 C153 119.5(16) . .
C157 C158 H158 120.3 . .
C153 C158 H158 120.3 . .
N109 C160 C161 123.8(18) . .
N109 C160 H160 118.1 . .
C161 C160 H160 118.1 . .
C162 C161 C160 111.6(19) . .
C162 C161 H161 124.2 . .
C160 C161 H161 124.2 . .
C161 C162 C163 132(2) . .
C161 C162 H162 114.0 . .
C163 C162 H162 114.0 . .
C162 C163 C164 141(2) . .
C162 C163 C171 107.2(18) . .
C164 C163 C171 111.7(18) . .
C165 C164 C163 133(2) . .
C165 C164 H164 113.4 . .
C163 C164 H164 113.4 . .
C164 C165 C166 114.1(19) . .
C164 C165 H165 122.9 . .
C166 C165 H165 122.9 . .
C167 C166 C170 122.7(19) . .
C167 C166 C165 121(2) . .
C170 C166 C165 116.3(18) . .
C166 C167 C168 120.5(19) . .
C166 C167 H167 119.7 . .
C168 C167 H167 119.7 . .
C167 C168 C169 114.4(18) . .
C167 C168 H168 122.8 . .
C169 C168 H168 122.8 . .
N110 C169 C168 124.8(18) . .
N110 C169 C172 112.4(17) . .
C168 C169 C172 122.8(18) . .
N110 C170 C171 118.1(18) . .
N110 C170 C166 116.4(17) . .
C171 C170 C166 125.5(18) . .
N109 C171 C170 112.7(17) . .
N109 C171 C163 128.0(17) . .
C170 C171 C163 119.2(17) . .
N111 C172 C169 111.0(17) . .
N111 C172 H172 124.5 . .
C169 C172 H172 124.5 . .
C178 C173 C174 120.8(15) . .
C178 C173 N111 123.3(15) . .
C174 C173 N111 115.7(15) . .
C175 C174 C173 117.0(15) . .
C175 C174 H174 121.5 . .
C173 C174 H174 121.5 . .
C174 C175 C176 122.1(15) . .
C174 C175 H175 118.9 . .
C176 C175 H175 118.9 . .
C177 C176 C175 118.1(13) . .
C177 C176 C195 120.9(14) . .
C175 C176 C195 120.0(14) . .
C178 C177 C176 120.8(15) . .
C178 C177 H177 119.6 . .
C176 C177 H177 119.6 . .
C177 C178 C173 120.1(15) . .
C177 C178 H178 119.9 . .
C173 C178 H178 119.9 . .
C181 C180 C199 127.0(14) . .
C181 C180 C116 117.9(13) . .
C199 C180 C116 115.2(13) . .
N112 C181 C180 125.9(13) . .
N112 C181 C182 107.9(12) . .
C180 C181 C182 126.1(14) . .
C183 C182 C181 109.1(13) . .
C183 C182 H182 125.4 . .
C181 C182 H182 125.4 . .
C182 C183 C184 105.3(13) . .
C182 C183 H183 127.4 . .
C184 C183 H183 127.4 . .
C185 C184 N112 124.2(13) . .
C185 C184 C183 126.3(14) . .
N112 C184 C183 109.4(12) . .
C184 C185 C186 126.7(13) . .
C184 C185 C136 117.2(12) . .
C186 C185 C136 116.1(13) . .
N113 C186 C187 110.8(13) . .
N113 C186 C185 125.1(14) . .
C187 C186 C185 123.4(14) . .
C188 C187 C186 106.5(14) . .
C188 C187 H187 126.7 . .
C186 C187 H187 126.7 . .
C187 C188 C189 106.8(14) . .
C187 C188 H188 126.6 . .
C189 C188 H188 126.6 . .
N113 C189 C188 110.5(13) . .
N113 C189 C190 126.0(14) . .
C188 C189 C190 123.3(14) . .
C191 C190 C189 124.5(14) . .
C191 C190 C156 117.0(13) . .
C189 C190 C156 118.5(13) . .
N114 C191 C190 126.0(14) . .
N114 C191 C192 108.6(13) . .
C190 C191 C192 125.4(15) . .
C193 C192 C191 107.3(14) . .
C193 C192 H192 126.3 . .
C191 C192 H192 126.3 . .
C192 C193 C194 108.0(14) . .
C192 C193 H193 126.0 . .
C194 C193 H193 126.0 . .
N114 C194 C195 125.3(14) . .
N114 C194 C193 108.3(13) . .
C195 C194 C193 126.2(15) . .
C194 C195 C196 128.0(13) . .
C194 C195 C176 118.8(13) . .
C196 C195 C176 113.1(12) . .
N115 C196 C195 121.6(13) . .
N115 C196 C197 112.7(12) . .
C195 C196 C197 125.1(14) . .
C198 C197 C196 104.0(13) . .
C198 C197 H197 128.0 . .
C196 C197 H197 128.0 . .
C197 C198 C199 110.3(14) . .
C197 C198 H198 124.8 . .
C199 C198 H198 124.8 . .
C180 C199 N115 123.6(14) . .
C180 C199 C198 126.5(14) . .
N115 C199 C198 109.5(13) . .
C111 N100 C100 118.7(18) . .
C111 N100 Co8 111.0(13) . .
C100 N100 Co8 128.9(15) . .
C109 N101 C110 118.7(17) . .
C109 N101 Co8 121.1(13) . .
C110 N101 Co8 119.7(13) . .
C112 N102 C113 119.7(16) . .
C112 N102 Co8 116.0(12) . .
C113 N102 Co8 123.4(12) . .
C131 N103 C120 116.6(15) . .
C131 N103 Co7 114.9(11) . .
C120 N103 Co7 128.1(12) . .
C129 N104 C130 116.1(13) . .
C129 N104 Co7 126.9(11) . .
C130 N104 Co7 116.3(10) . .
C132 N105 C133 121.3(15) . .
C132 N105 Co7 112.5(11) . .
C133 N105 Co7 126.1(11) . .
C140 N106 C151 123.0(18) . .
C140 N106 Co11 124.4(15) . .
C151 N106 Co11 112.2(13) . .
C149 N107 C150 114.7(16) . .
C149 N107 Co11 121.8(12) . .
C150 N107 Co11 122.6(12) . .
C152 N108 C153 116.4(15) . .
C152 N108 Co11 116.5(11) . .
C153 N108 Co11 126.9(13) . .
C171 N109 C160 116.9(16) . .
C171 N109 Co12 117.1(13) . .
C160 N109 Co12 126.0(13) . .
C169 N110 C170 121.0(17) . .
C169 N110 Co12 122.5(13) . .
C170 N110 Co12 115.9(12) . .
C172 N111 C173 115.1(14) . .
C172 N111 Co12 120.9(12) . .
C173 N111 Co12 123.8(12) . .
C181 N112 C184 108.2(12) . .
C181 N112 H11A 125.9 . .
C184 N112 H11A 125.9 . .
C186 N113 C189 105.0(13) . .
C194 N114 C191 107.6(12) . .
C194 N114 H11B 126.2 . .
C191 N114 H11B 126.2 . .
C196 N115 C199 103.3(12) . .
N200 C200 C201 120.8(19) . .
N200 C200 H200 119.6 . .
C201 C200 H200 119.6 . .
C200 C201 C202 116(2) . .
C200 C201 H201 122.2 . .
C202 C201 H201 122.2 . .
C203 C202 C201 128(2) . .
C203 C202 H202 115.8 . .
C201 C202 H202 115.8 . .
C204 C203 C202 134(2) . .
C204 C203 C211 117(2) . .
C202 C203 C211 108.6(19) . .
C205 C204 C203 129(3) . .
C205 C204 H204 115.7 . .
C203 C204 H204 115.7 . .
C204 C205 C206 116(2) . .
C204 C205 H205 122.0 . .
C206 C205 H205 122.0 . .
C210 C206 C207 115.6(18) . .
C210 C206 C205 117.6(18) . .
C207 C206 C205 127(2) . .
C206 C207 C208 126.5(19) . .
C206 C207 H207 116.8 . .
C208 C207 H207 116.8 . .
C209 C208 C207 111.1(17) . .
C209 C208 H208 124.4 . .
C207 C208 H208 124.4 . .
N201 C209 C208 123.9(17) . .
N201 C209 C212 113.0(17) . .
C208 C209 C212 121.5(18) . .
C206 C210 N201 122.3(17) . .
C206 C210 C211 125.1(18) . .
N201 C210 C211 112.6(17) . .
N200 C211 C210 118.2(18) . .
N200 C211 C203 128.1(18) . .
C210 C211 C203 113.8(18) . .
N202 C212 C209 114.9(18) . .
N202 C212 H212 122.6 . .
C209 C212 H212 122.6 . .
C214 C213 C218 118.9(14) . .
C214 C213 N202 121.6(14) . .
C218 C213 N202 119.5(15) . .
C213 C214 C215 121.1(15) . .
C213 C214 H214 119.5 . .
C215 C214 H214 119.5 . .
C214 C215 C216 119.0(14) . .
C214 C215 H215 120.5 . .
C216 C215 H215 120.5 . .
C217 C216 C215 119.6(13) . .
C217 C216 C280 122.3(14) . .
C215 C216 C280 118.1(13) . .
C216 C217 C218 119.8(15) . .
C216 C217 H217 120.1 . .
C218 C217 H217 120.1 . .
C217 C218 C213 121.0(15) . .
C217 C218 H218 119.5 . .
C213 C218 H218 119.5 . .
N203 C220 C221 120.5(18) . .
N203 C220 H220 119.8 . .
C221 C220 H220 119.8 . .
C222 C221 C220 113.3(19) . .
C222 C221 H221 123.4 . .
C220 C221 H221 123.4 . .
C221 C222 C223 131(2) . .
C221 C222 H222 114.6 . .
C223 C222 H222 114.6 . .
C224 C223 C222 131.7(19) . .
C224 C223 C231 120(2) . .
C222 C223 C231 108.5(18) . .
C225 C224 C223 126(2) . .
C225 C224 H224 116.9 . .
C223 C224 H224 116.9 . .
C224 C225 C226 114(2) . .
C224 C225 H225 123.0 . .
C226 C225 H225 123.0 . .
C230 C226 C225 122.0(19) . .
C230 C226 C227 116.6(17) . .
C225 C226 C227 121(2) . .
C228 C227 C226 121.9(19) . .
C228 C227 H227 119.1 . .
C226 C227 H227 119.1 . .
C229 C228 C227 120.3(17) . .
C229 C228 H228 119.9 . .
C227 C228 H228 119.9 . .
C228 C229 N204 122.4(15) . .
C228 C229 C232 131.0(18) . .
N204 C229 C232 106.3(16) . .
C226 C230 C231 121.7(17) . .
C226 C230 N204 120.5(16) . .
C231 C230 N204 117.8(16) . .
N203 C231 C230 114.4(16) . .
N203 C231 C223 129.3(18) . .
C230 C231 C223 116.3(18) . .
N205 C232 C229 122.1(18) . .
N205 C232 H232 118.9 . .
C229 C232 H232 118.9 . .
C234 C233 C238 117.3(14) . .
C234 C233 N205 121.0(15) . .
C238 C233 N205 120.8(15) . .
C233 C234 C235 121.6(15) . .
C233 C234 H234 119.2 . .
C235 C234 H234 119.2 . .
C234 C235 C236 121.0(14) . .
C234 C235 H235 119.5 . .
C236 C235 H235 119.5 . .
C237 C236 C235 116.3(12) . .
C237 C236 C285 121.2(13) . .
C235 C236 C285 121.8(13) . .
C238 C237 C236 121.1(14) . .
C238 C237 H237 119.4 . .
C236 C237 H237 119.4 . .
C237 C238 C233 122.1(15) . .
C237 C238 H238 118.9 . .
C233 C238 H238 118.9 . .
N206 C240 C241 120(2) . .
N206 C240 H240 120.0 . .
C241 C240 H240 120.0 . .
C242 C241 C240 114.4(19) . .
C242 C241 H241 122.8 . .
C240 C241 H241 122.8 . .
C241 C242 C243 123(2) . .
C241 C242 H242 118.4 . .
C243 C242 H242 118.4 . .
C244 C243 C242 122.5(19) . .
C244 C243 C251 125(2) . .
C242 C243 C251 112.8(19) . .
C245 C244 C243 119(2) . .
C245 C244 H244 120.5 . .
C243 C244 H244 120.5 . .
C244 C245 C246 123(2) . .
C244 C245 H245 118.7 . .
C246 C245 H245 118.7 . .
C247 C246 C250 120.0(19) . .
C247 C246 C245 128(2) . .
C250 C246 C245 111.9(18) . .
C246 C247 C248 122.4(19) . .
C246 C247 H247 118.8 . .
C248 C247 H247 118.8 . .
C247 C248 C249 114.6(17) . .
C247 C248 H248 122.7 . .
C249 C248 H248 122.7 . .
N207 C249 C248 125.3(16) . .
N207 C249 C252 113.1(16) . .
C248 C249 C252 121.4(17) . .
C246 C250 C251 126.8(18) . .
C246 C250 N207 121.6(17) . .
C251 C250 N207 111.4(17) . .
N206 C251 C250 116.6(18) . .
N206 C251 C243 127.2(19) . .
C250 C251 C243 115(2) . .
N208 C252 C249 112.4(16) . .
N208 C252 H252 123.8 . .
C249 C252 H252 123.8 . .
C254 C253 C258 119.6(14) . .
C254 C253 N208 120.5(14) . .
C258 C253 N208 119.0(15) . .
C255 C254 C253 119.3(15) . .
C255 C254 H254 120.3 . .
C253 C254 H254 120.3 . .
C254 C255 C256 122.4(14) . .
C254 C255 H255 118.8 . .
C256 C255 H255 118.8 . .
C257 C256 C255 115.9(13) . .
C257 C256 C290 123.2(14) . .
C255 C256 C290 120.9(13) . .
C258 C257 C256 124.2(15) . .
C258 C257 H257 117.9 . .
C256 C257 H257 117.9 . .
C257 C258 C253 118.1(15) . .
C257 C258 H258 120.9 . .
C253 C258 H258 120.9 . .
N209 C260 C261 122.5(19) . .
N209 C260 H260 118.8 . .
C261 C260 H260 118.8 . .
C262 C261 C260 112(2) . .
C262 C261 H261 123.8 . .
C260 C261 H261 123.8 . .
C261 C262 C263 132(2) . .
C261 C262 H262 114.2 . .
C263 C262 H262 114.2 . .
C262 C263 C264 139(2) . .
C262 C263 C271 105.9(19) . .
C264 C263 C271 115.0(19) . .
C265 C264 C263 129(2) . .
C265 C264 H264 115.5 . .
C263 C264 H264 115.5 . .
C264 C265 C266 114(2) . .
C264 C265 H265 123.0 . .
C266 C265 H265 123.0 . .
C267 C266 C270 120(2) . .
C267 C266 C265 119(2) . .
C270 C266 C265 119.6(19) . .
C266 C267 C268 120.3(19) . .
C266 C267 H267 119.8 . .
C268 C267 H267 119.8 . .
C269 C268 C267 115.9(18) . .
C269 C268 H268 122.0 . .
C267 C268 H268 122.0 . .
N210 C269 C268 124.5(18) . .
N210 C269 C272 111.8(16) . .
C268 C269 C272 123.2(17) . .
N210 C270 C271 120.0(18) . .
N210 C270 C266 117.6(18) . .
C271 C270 C266 121.2(18) . .
N209 C271 C270 110.9(18) . .
N209 C271 C263 129.0(19) . .
C270 C271 C263 120.0(18) . .
N211 C272 C269 111.4(16) . .
N211 C272 H272 124.3 . .
C269 C272 H272 124.3 . .
C278 C273 C274 120.5(14) . .
C278 C273 N211 123.8(14) . .
C274 C273 N211 115.2(14) . .
C275 C274 C273 117.8(14) . .
C275 C274 H274 121.1 . .
C273 C274 H274 121.1 . .
C274 C275 C276 122.5(14) . .
C274 C275 H275 118.8 . .
C276 C275 H275 118.8 . .
C277 C276 C275 116.2(13) . .
C277 C276 C295 124.7(13) . .
C275 C276 C295 118.9(13) . .
C278 C277 C276 122.7(14) . .
C278 C277 H277 118.7 . .
C276 C277 H277 118.7 . .
C277 C278 C273 119.8(15) . .
C277 C278 H278 120.1 . .
C273 C278 H278 120.1 . .
C299 C280 C281 128.5(13) . .
C299 C280 C216 115.8(12) . .
C281 C280 C216 115.6(12) . .
N212 C281 C280 125.7(13) . .
N212 C281 C282 106.5(12) . .
C280 C281 C282 127.8(13) . .
C283 C282 C281 110.4(13) . .
C283 C282 H282 124.8 . .
C281 C282 H282 124.8 . .
C282 C283 C284 106.0(13) . .
C282 C283 H283 127.0 . .
C284 C283 H283 127.0 . .
N212 C284 C285 126.8(13) . .
N212 C284 C283 107.8(12) . .
C285 C284 C283 125.3(13) . .
C284 C285 C286 126.7(13) . .
C284 C285 C236 115.2(12) . .
C286 C285 C236 118.1(12) . .
N213 C286 C287 109.3(12) . .
N213 C286 C285 123.9(12) . .
C287 C286 C285 126.1(13) . .
C288 C287 C286 108.6(13) . .
C288 C287 H287 125.7 . .
C286 C287 H287 125.7 . .
C287 C288 C289 107.0(13) . .
C287 C288 H288 126.5 . .
C289 C288 H288 126.5 . .
N213 C289 C290 122.9(12) . .
N213 C289 C288 109.0(12) . .
C290 C289 C288 127.9(13) . .
C291 C290 C289 128.4(12) . .
C291 C290 C256 115.6(12) . .
C289 C290 C256 116.0(12) . .
N214 C291 C290 125.7(13) . .
N214 C291 C292 107.3(12) . .
C290 C291 C292 127.0(13) . .
C293 C292 C291 107.5(13) . .
C293 C292 H292 126.2 . .
C291 C292 H292 126.2 . .
C292 C293 C294 108.0(13) . .
C292 C293 H293 126.0 . .
C294 C293 H293 126.0 . .
N214 C294 C295 125.7(12) . .
N214 C294 C293 108.9(12) . .
C295 C294 C293 124.7(13) . .
C294 C295 C296 126.3(12) . .
C294 C295 C276 116.2(11) . .
C296 C295 C276 117.3(11) . .
N215 C296 C295 123.4(12) . .
N215 C296 C297 112.0(11) . .
C295 C296 C297 124.4(12) . .
C298 C297 C296 104.3(12) . .
C298 C297 H297 127.9 . .
C296 C297 H297 127.9 . .
C297 C298 C299 108.8(13) . .
C297 C298 H298 125.6 . .
C299 C298 H298 125.6 . .
N215 C299 C280 123.8(12) . .
N215 C299 C298 109.4(12) . .
C280 C299 C298 126.7(13) . .
C211 N200 C200 118.1(17) . .
C211 N200 Co9 113.2(13) . .
C200 N200 Co9 128.7(15) . .
C209 N201 C210 119.5(16) . .
C209 N201 Co9 119.6(13) . .
C210 N201 Co9 120.8(12) . .
C212 N202 C213 117.6(15) . .
C212 N202 Co9 114.6(11) . .
C213 N202 Co9 127.7(11) . .
C231 N203 C220 117.5(17) . .
C231 N203 Co12 114.8(12) . .
C220 N203 Co12 127.4(15) . .
C229 N204 C230 118.2(14) . .
C229 N204 Co12 126.5(11) . .
C230 N204 Co12 115.3(11) . .
C232 N205 C233 121.0(15) . .
C232 N205 Co12 113.0(11) . .
C233 N205 Co12 125.9(11) . .
C240 N206 C251 118.2(18) . .
C240 N206 Co2 126.2(16) . .
C251 N206 Co2 115.6(13) . .
C249 N207 C250 115.9(16) . .
C249 N207 Co2 120.8(12) . .
C250 N207 Co2 122.3(12) . .
C252 N208 C253 118.6(15) . .
C252 N208 Co2 116.4(11) . .
C253 N208 Co2 124.9(12) . .
C271 N209 C260 116.9(18) . .
C271 N209 Co3 116.4(14) . .
C260 N209 Co3 126.7(15) . .
C269 N210 C270 119.8(17) . .
C269 N210 Co3 125.3(13) . .
C270 N210 Co3 114.5(12) . .
C272 N211 C273 116.1(14) . .
C272 N211 Co3 118.1(11) . .
C273 N211 Co3 125.7(11) . .
C284 N212 C281 109.4(11) . .
C284 N212 H21A 125.3 . .
C281 N212 H21A 125.3 . .
C286 N213 C289 106.1(11) . .
C294 N214 C291 108.2(11) . .
C294 N214 H21B 125.9 . .
C291 N214 H21B 125.9 . .
C296 N215 C299 105.6(11) . .
N300 C300 C301 122.2(19) . .
N300 C300 H300 118.9 . .
C301 C300 H300 118.9 . .
C302 C301 C300 112(2) . .
C302 C301 H301 124.1 . .
C300 C301 H301 124.1 . .
C303 C302 C301 128(2) . .
C303 C302 H302 116.1 . .
C301 C302 H302 116.1 . .
C304 C303 C302 133(2) . .
C304 C303 C311 119(2) . .
C302 C303 C311 108.6(19) . .
C305 C304 C303 129(2) . .
C305 C304 H304 115.6 . .
C303 C304 H304 115.6 . .
C304 C305 C306 116(2) . .
C304 C305 H305 121.8 . .
C306 C305 H305 121.8 . .
C310 C306 C307 117.6(18) . .
C310 C306 C305 118.2(18) . .
C307 C306 C305 124(2) . .
C306 C307 C308 122.7(19) . .
C306 C307 H307 118.6 . .
C308 C307 H307 118.6 . .
C309 C308 C307 113.1(17) . .
C309 C308 H308 123.4 . .
C307 C308 H308 123.4 . .
N301 C309 C308 125.4(17) . .
N301 C309 C312 113.1(17) . .
C308 C309 C312 121.5(17) . .
C306 C310 N301 122.7(17) . .
C306 C310 C311 123.9(18) . .
N301 C310 C311 113.4(17) . .
N300 C311 C310 118.2(18) . .
N300 C311 C303 126.8(19) . .
C310 C311 C303 114.0(18) . .
N302 C312 C309 113.7(16) . .
N302 C312 H312 123.1 . .
C309 C312 H312 123.1 . .
C314 C313 C318 121.1(14) . .
C314 C313 N302 121.0(13) . .
C318 C313 N302 117.9(13) . .
C313 C314 C315 119.2(14) . .
C313 C314 H314 120.4 . .
C315 C314 H314 120.4 . .
C314 C315 C316 120.1(13) . .
C314 C315 H315 120.0 . .
C316 C315 H315 120.0 . .
C317 C316 C315 118.7(13) . .
C317 C316 C380 122.1(13) . .
C315 C316 C380 119.0(13) . .
C316 C317 C318 121.2(14) . .
C316 C317 H317 119.4 . .
C318 C317 H317 119.4 . .
C317 C318 C313 119.6(14) . .
C317 C318 H318 120.2 . .
C313 C318 H318 120.2 . .
N303 C320 C321 120.0(16) . .
N303 C320 H320 120.0 . .
C321 C320 H320 120.0 . .
C322 C321 C320 114.7(17) . .
C322 C321 H321 122.7 . .
C320 C321 H321 122.7 . .
C321 C322 C323 128.1(18) . .
C321 C322 H322 115.9 . .
C323 C322 H322 115.9 . .
C324 C323 C322 129.8(19) . .
C324 C323 C331 119.8(19) . .
C322 C323 C331 110.1(17) . .
C323 C324 C325 123.2(19) . .
C323 C324 H324 118.4 . .
C325 C324 H324 118.4 . .
C324 C325 C326 116(2) . .
C324 C325 H325 121.9 . .
C326 C325 H325 121.9 . .
C330 C326 C325 122(2) . .
C330 C326 C327 117.2(18) . .
C325 C326 C327 121(2) . .
C328 C327 C326 119.2(19) . .
C328 C327 H327 120.4 . .
C326 C327 H327 120.4 . .
C329 C328 C327 122.7(18) . .
C329 C328 H328 118.7 . .
C327 C328 H328 118.7 . .
C328 C329 N304 121.5(15) . .
C328 C329 C332 134.2(19) . .
N304 C329 C332 104.3(16) . .
C326 C330 C331 120.0(17) . .
C326 C330 N304 121.9(16) . .
C331 C330 N304 118.0(16) . .
N303 C331 C330 111.7(16) . .
N303 C331 C323 129.9(17) . .
C330 C331 C323 118.4(18) . .
N305 C332 C329 121.7(19) . .
N305 C332 H332 119.2 . .
C329 C332 H332 119.2 . .
C334 C333 N305 121.0(16) . .
C334 C333 C338 117.9(15) . .
N305 C333 C338 121.0(16) . .
C333 C334 C335 121.4(16) . .
C333 C334 H334 119.3 . .
C335 C334 H334 119.3 . .
C334 C335 C336 120.3(15) . .
C334 C335 H335 119.8 . .
C336 C335 H335 119.8 . .
C337 C336 C335 117.6(13) . .
C337 C336 C385 123.5(15) . .
C335 C336 C385 118.6(14) . .
C338 C337 C336 120.2(15) . .
C338 C337 H337 119.9 . .
C336 C337 H337 119.9 . .
C337 C338 C333 122.3(15) . .
C337 C338 H338 118.8 . .
C333 C338 H338 118.8 . .
N306 C340 C341 119.2(18) . .
N306 C340 H340 120.4 . .
C341 C340 H340 120.4 . .
C342 C341 C340 114.0(18) . .
C342 C341 H341 123.0 . .
C340 C341 H341 123.0 . .
C341 C342 C343 126(2) . .
C341 C342 H342 117.0 . .
C343 C342 H342 117.0 . .
C344 C343 C342 124.6(19) . .
C344 C343 C351 123(2) . .
C342 C343 C351 111.6(18) . .
C343 C344 C345 122(2) . .
C343 C344 H344 119.2 . .
C345 C344 H344 119.2 . .
C344 C345 C346 120.5(19) . .
C344 C345 H345 119.8 . .
C346 C345 H345 119.8 . .
C347 C346 C350 119.9(18) . .
C347 C346 C345 127(2) . .
C350 C346 C345 111.9(17) . .
C346 C347 C348 122(2) . .
C346 C347 H347 118.9 . .
C348 C347 H347 118.9 . .
C349 C348 C347 112.0(17) . .
C349 C348 H348 124.0 . .
C347 C348 H348 124.0 . .
N307 C349 C348 128.3(17) . .
N307 C349 C352 111.2(16) . .
C348 C349 C352 120.4(17) . .
C346 C350 C351 127.8(18) . .
C346 C350 N307 121.4(17) . .
C351 C350 N307 110.8(17) . .
N306 C351 C350 119.1(18) . .
N306 C351 C343 126.0(18) . .
C350 C351 C343 114.9(19) . .
N308 C352 C349 112.4(17) . .
N308 C352 H352 123.8 . .
C349 C352 H352 123.8 . .
C354 C353 C358 122.0(15) . .
C354 C353 N308 117.0(15) . .
C358 C353 N308 120.6(15) . .
C353 C354 C355 115.6(15) . .
C353 C354 H354 122.2 . .
C355 C354 H354 122.2 . .
C356 C355 C354 123.2(15) . .
C356 C355 H355 118.4 . .
C354 C355 H355 118.4 . .
C357 C356 C355 118.8(13) . .
C357 C356 C390 119.3(14) . .
C355 C356 C390 121.6(14) . .
C358 C357 C356 119.6(14) . .
C358 C357 H357 120.2 . .
C356 C357 H357 120.2 . .
C357 C358 C353 120.0(15) . .
C357 C358 H358 120.0 . .
C353 C358 H358 120.0 . .
N309 C360 C361 124(2) . .
N309 C360 H360 117.8 . .
C361 C360 H360 117.8 . .
C362 C361 C360 110(2) . .
C362 C361 H361 125.0 . .
C360 C361 H361 125.0 . .
C361 C362 C363 133(2) . .
C361 C362 H362 113.6 . .
C363 C362 H362 113.6 . .
C362 C363 C364 142(2) . .
C362 C363 C371 107.1(19) . .
C364 C363 C371 111.2(19) . .
C365 C364 C363 129(2) . .
C365 C364 H364 115.5 . .
C363 C364 H364 115.5 . .
C364 C365 C366 118(2) . .
C364 C365 H365 121.2 . .
C366 C365 H365 121.2 . .
C367 C366 C370 121(2) . .
C367 C366 C365 123(2) . .
C370 C366 C365 115.8(19) . .
C366 C367 C368 125(2) . .
C366 C367 H367 117.4 . .
C368 C367 H367 117.4 . .
C367 C368 C369 111.7(18) . .
C367 C368 H368 124.2 . .
C369 C368 H368 124.2 . .
N310 C369 C368 124.2(18) . .
N310 C369 C372 114.0(17) . .
C368 C369 C372 121.7(17) . .
N310 C370 C371 121.8(19) . .
N310 C370 C366 115.2(18) . .
C371 C370 C366 122.9(19) . .
N309 C371 C370 110.0(19) . .
N309 C371 C363 127.1(19) . .
C370 C371 C363 122.0(19) . .
N311 C372 C369 111.0(17) . .
N311 C372 H372 124.5 . .
C369 C372 H372 124.5 . .
C378 C373 C374 119.9(13) . .
C378 C373 N311 121.9(13) . .
C374 C373 N311 118.1(13) . .
C375 C374 C373 118.3(14) . .
C375 C374 H374 120.9 . .
C373 C374 H374 120.9 . .
C374 C375 C376 122.4(14) . .
C374 C375 H375 118.8 . .
C376 C375 H375 118.8 . .
C377 C376 C375 116.7(12) . .
C377 C376 C395 122.5(13) . .
C375 C376 C395 120.7(13) . .
C378 C377 C376 121.9(14) . .
C378 C377 H377 119.0 . .
C376 C377 H377 119.0 . .
C377 C378 C373 120.7(14) . .
C377 C378 H378 119.6 . .
C373 C378 H378 119.6 . .
C381 C380 C399 127.2(14) . .
C381 C380 C316 115.4(13) . .
C399 C380 C316 117.4(13) . .
C380 C381 N312 125.0(14) . .
C380 C381 C382 126.9(15) . .
N312 C381 C382 108.0(13) . .
C383 C382 C381 110.0(14) . .
C383 C382 H382 125.0 . .
C381 C382 H382 125.0 . .
C382 C383 C384 104.5(13) . .
C382 C383 H383 127.7 . .
C384 C383 H383 127.7 . .
C385 C384 N312 124.1(13) . .
C385 C384 C383 126.2(14) . .
N312 C384 C383 109.5(12) . .
C384 C385 C386 127.1(13) . .
C384 C385 C336 117.7(13) . .
C386 C385 C336 115.2(13) . .
N313 C386 C387 108.5(13) . .
N313 C386 C385 124.6(14) . .
C387 C386 C385 126.8(14) . .
C388 C387 C386 109.1(14) . .
C388 C387 H387 125.5 . .
C386 C387 H387 125.5 . .
C387 C388 C389 105.0(14) . .
C387 C388 H388 127.5 . .
C389 C388 H388 127.5 . .
N313 C389 C388 110.9(13) . .
N313 C389 C390 123.9(14) . .
C388 C389 C390 125.1(14) . .
C391 C390 C389 127.9(13) . .
C391 C390 C356 119.2(13) . .
C389 C390 C356 112.8(12) . .
C390 C391 N314 124.8(13) . .
C390 C391 C392 127.6(14) . .
N314 C391 C392 107.6(12) . .
C393 C392 C391 108.8(14) . .
C393 C392 H392 125.6 . .
C391 C392 H392 125.6 . .
C392 C393 C394 106.9(13) . .
C392 C393 H393 126.5 . .
C394 C393 H393 126.5 . .
N314 C394 C395 124.5(13) . .
N314 C394 C393 109.7(12) . .
C395 C394 C393 125.5(14) . .
C394 C395 C396 125.9(13) . .
C394 C395 C376 118.7(12) . .
C396 C395 C376 115.2(12) . .
N315 C396 C395 123.5(13) . .
N315 C396 C397 111.2(12) . .
C395 C396 C397 125.2(13) . .
C398 C397 C396 106.2(13) . .
C398 C397 H397 126.9 . .
C396 C397 H397 126.9 . .
C397 C398 C399 107.9(13) . .
C397 C398 H398 126.0 . .
C399 C398 H398 126.0 . .
C380 C399 N315 125.3(14) . .
C380 C399 C398 125.3(14) . .
N315 C399 C398 109.0(12) . .
C311 N300 C300 118.5(17) . .
C311 N300 Co5 112.2(13) . .
C300 N300 Co5 127.5(15) . .
C309 N301 C310 118.1(17) . .
C309 N301 Co5 121.7(12) . .
C310 N301 Co5 120.0(12) . .
C312 N302 C313 118.5(14) . .
C312 N302 Co5 118.3(11) . .
C313 N302 Co5 123.0(10) . .
C331 N303 C320 116.5(15) . .
C331 N303 Co3 116.8(12) . .
C320 N303 Co3 126.7(13) . .
C329 N304 C330 117.3(14) . .
C329 N304 Co3 126.1(12) . .
C330 N304 Co3 116.4(11) . .
C332 N305 C333 121.1(16) . .
C332 N305 Co3 114.4(12) . .
C333 N305 Co3 124.2(12) . .
C340 N306 C351 122.1(17) . .
C340 N306 Co1 125.3(14) . .
C351 N306 Co1 112.5(13) . .
C349 N307 C350 114.2(16) . .
C349 N307 Co1 123.7(12) . .
C350 N307 Co1 121.8(12) . .
C352 N308 C353 116.9(14) . .
C352 N308 Co1 116.2(12) . .
C353 N308 Co1 126.4(12) . .
C371 N309 C360 117.2(18) . .
C371 N309 Co4 118.4(14) . .
C360 N309 Co4 124.3(15) . .
C369 N310 C370 122.8(17) . .
C369 N310 Co4 123.0(13) . .
C370 N310 Co4 114.2(13) . .
C372 N311 C373 115.3(14) . .
C372 N311 Co4 119.7(12) . .
C373 N311 Co4 124.6(10) . .
C381 N312 C384 107.8(12) . .
C381 N312 H31A 126.1 . .
C384 N312 H31A 126.1 . .
C386 N313 C389 106.3(12) . .
C394 N314 C391 106.9(12) . .
C394 N314 H31B 126.6 . .
C391 N314 H31B 126.6 . .
C396 N315 C399 105.4(12) . .
N400 C400 C401 123(2) . .
N400 C400 H400 118.6 . .
C401 C400 H400 118.6 . .
C400 C401 C402 114(2) . .
C400 C401 H401 123.1 . .
C402 C401 H401 123.1 . .
C403 C402 C401 128(2) . .
C403 C402 H402 115.8 . .
C401 C402 H402 115.8 . .
C404 C403 C402 132(2) . .
C404 C403 C411 118(2) . .
C402 C403 C411 109.1(19) . .
C405 C404 C403 128(2) . .
C405 C404 H404 116.1 . .
C403 C404 H404 116.1 . .
C404 C405 C406 115(2) . .
C404 C405 H405 122.5 . .
C406 C405 H405 122.5 . .
C410 C406 C407 116.6(19) . .
C410 C406 C405 116.6(19) . .
C407 C406 C405 124(2) . .
C406 C407 C408 123.5(19) . .
C406 C407 H407 118.3 . .
C408 C407 H407 118.3 . .
C409 C408 C407 112.9(17) . .
C409 C408 H408 123.5 . .
C407 C408 H408 123.5 . .
N401 C409 C408 124.2(17) . .
N401 C409 C412 112.6(17) . .
C408 C409 C412 123.2(18) . .
C406 C410 N401 122.7(18) . .
C406 C410 C411 125.6(19) . .
N401 C410 C411 111.4(18) . .
N400 C411 C410 119.8(18) . .
N400 C411 C403 127.7(19) . .
C410 C411 C403 112.4(18) . .
N402 C412 C409 113.2(18) . .
N402 C412 H412 123.4 . .
C409 C412 H412 123.4 . .
C414 C413 C418 121.6(16) . .
C414 C413 N402 119.0(16) . .
C418 C413 N402 119.4(15) . .
C413 C414 C415 120.3(16) . .
C413 C414 H414 119.9 . .
C415 C414 H414 119.9 . .
C414 C415 C416 117.9(16) . .
C414 C415 H415 121.0 . .
C416 C415 H415 121.0 . .
C417 C416 C415 119.6(15) . .
C417 C416 C480 120.5(16) . .
C415 C416 C480 118.7(16) . .
C416 C417 C418 121.0(16) . .
C416 C417 H417 119.5 . .
C418 C417 H417 119.5 . .
C413 C418 C417 118.2(15) . .
C413 C418 H418 120.9 . .
C417 C418 H418 120.9 . .
N403 C420 C421 118.6(18) . .
N403 C420 H420 120.7 . .
C421 C420 H420 120.7 . .
C422 C421 C420 113(2) . .
C422 C421 H421 123.4 . .
C420 C421 H421 123.4 . .
C421 C422 C423 131(2) . .
C421 C422 H422 114.4 . .
C423 C422 H422 114.4 . .
C424 C423 C422 131(2) . .
C424 C423 C431 120(2) . .
C422 C423 C431 108.6(19) . .
C425 C424 C423 123(2) . .
C425 C424 H424 118.4 . .
C423 C424 H424 118.4 . .
C424 C425 C426 115(2) . .
C424 C425 H425 122.7 . .
C426 C425 H425 122.7 . .
C430 C426 C425 123.4(19) . .
C430 C426 C427 116.9(18) . .
C425 C426 C427 119(2) . .
C428 C427 C426 119.3(19) . .
C428 C427 H427 120.4 . .
C426 C427 H427 120.4 . .
C429 C428 C427 122.0(19) . .
C429 C428 H428 119.0 . .
C427 C428 H428 119.0 . .
C428 C429 N404 125.2(16) . .
C428 C429 C432 129.1(19) . .
N404 C429 C432 105.7(16) . .
C426 C430 C431 118.2(17) . .
C426 C430 N404 122.8(16) . .
C431 C430 N404 118.9(16) . .
N403 C431 C430 111.6(17) . .
N403 C431 C423 128.2(19) . .
C430 C431 C423 119.3(19) . .
N405 C432 C429 116.1(18) . .
N405 C432 H432 122.0 . .
C429 C432 H432 122.0 . .
C434 C433 C438 119.9(16) . .
C434 C433 N405 121.7(17) . .
C438 C433 N405 117.3(17) . .
C435 C434 C433 120.3(17) . .
C435 C434 H434 119.9 . .
C433 C434 H434 119.9 . .
C434 C435 C436 119.9(16) . .
C434 C435 H435 120.0 . .
C436 C435 H435 120.0 . .
C437 C436 C435 117.1(15) . .
C437 C436 C485 120.4(16) . .
C435 C436 C485 122.3(16) . .
C438 C437 C436 121.8(17) . .
C438 C437 H437 119.1 . .
C436 C437 H437 119.1 . .
C437 C438 C433 120.0(18) . .
C437 C438 H438 120.0 . .
C433 C438 H438 120.0 . .
N406 C440 C441 118.5(18) . .
N406 C440 H440 120.7 . .
C441 C440 H440 120.7 . .
C442 C441 C440 116.3(18) . .
C442 C441 H441 121.8 . .
C440 C441 H441 121.8 . .
C441 C442 C443 123.8(19) . .
C441 C442 H442 118.1 . .
C443 C442 H442 118.1 . .
C444 C443 C442 123(2) . .
C444 C443 C451 121(2) . .
C442 C443 C451 113.2(19) . .
C445 C444 C443 121(2) . .
C445 C444 H444 119.4 . .
C443 C444 H444 119.4 . .
C444 C445 C446 119.9(19) . .
C444 C445 H445 120.1 . .
C446 C445 H445 120.1 . .
C447 C446 C450 121.9(19) . .
C447 C446 C445 126(2) . .
C450 C446 C445 111.7(18) . .
C446 C447 C448 120.2(19) . .
C446 C447 H447 119.9 . .
C448 C447 H447 119.9 . .
C447 C448 C449 115.1(17) . .
C447 C448 H448 122.4 . .
C449 C448 H448 122.4 . .
N407 C449 C448 126.9(16) . .
N407 C449 C452 111.6(16) . .
C448 C449 C452 121.5(17) . .
C446 C450 C451 128.3(19) . .
C446 C450 N407 121.8(17) . .
C451 C450 N407 109.9(17) . .
N406 C451 C450 119.0(18) . .
N406 C451 C443 126.1(19) . .
C450 C451 C443 114.8(19) . .
N408 C452 C449 112.9(16) . .
N408 C452 H452 123.5 . .
C449 C452 H452 123.5 . .
C454 C453 N408 121.1(15) . .
C454 C453 C458 118.8(14) . .
N408 C453 C458 119.6(15) . .
C453 C454 C455 118.5(15) . .
C453 C454 H454 120.8 . .
C455 C454 H454 120.8 . .
C456 C455 C454 123.4(14) . .
C456 C455 H455 118.3 . .
C454 C455 H455 118.3 . .
C457 C456 C455 116.0(13) . .
C457 C456 C490 123.0(14) . .
C455 C456 C490 120.8(14) . .
C458 C457 C456 122.6(15) . .
C458 C457 H457 118.7 . .
C456 C457 H457 118.7 . .
C457 C458 C453 119.7(15) . .
C457 C458 H458 120.1 . .
C453 C458 H458 120.1 . .
N409 C460 C461 123.5(18) . .
N409 C460 H460 118.2 . .
C461 C460 H460 118.2 . .
C462 C461 C460 112(2) . .
C462 C461 H461 123.9 . .
C460 C461 H461 123.9 . .
C461 C462 C463 131(2) . .
C461 C462 H462 114.3 . .
C463 C462 H462 114.3 . .
C462 C463 C464 140(2) . .
C462 C463 C471 105.9(18) . .
C464 C463 C471 113.4(19) . .
C465 C464 C463 131(2) . .
C465 C464 H464 114.5 . .
C463 C464 H464 114.5 . .
C464 C465 C466 114(2) . .
C464 C465 H465 123.0 . .
C466 C465 H465 123.0 . .
C467 C466 C470 122(2) . .
C467 C466 C465 119(2) . .
C470 C466 C465 118.0(19) . .
C466 C467 C468 119.7(19) . .
C466 C467 H467 120.1 . .
C468 C467 H467 120.1 . .
C467 C468 C469 115.5(18) . .
C467 C468 H468 122.3 . .
C469 C468 H468 122.3 . .
N410 C469 C468 123.2(18) . .
N410 C469 C472 110.6(17) . .
C468 C469 C472 125.1(18) . .
N410 C470 C466 116.5(18) . .
N410 C470 C471 118.8(18) . .
C466 C470 C471 124.3(18) . .
N409 C471 C470 111.8(18) . .
N409 C471 C463 129.3(19) . .
C470 C471 C463 118.7(18) . .
N411 C472 C469 114.1(17) . .
N411 C472 H472 122.9 . .
C469 C472 H472 122.9 . .
C478 C473 C474 121.1(15) . .
C478 C473 N411 118.6(15) . .
C474 C473 N411 120.3(14) . .
C475 C474 C473 117.8(15) . .
C475 C474 H474 121.1 . .
C473 C474 H474 121.1 . .
C474 C475 C476 121.6(15) . .
C474 C475 H475 119.2 . .
C476 C475 H475 119.2 . .
C477 C476 C475 117.0(13) . .
C477 C476 C495 123.2(14) . .
C475 C476 C495 119.9(14) . .
C478 C477 C476 122.9(15) . .
C478 C477 H477 118.5 . .
C476 C477 H477 118.5 . .
C477 C478 C473 119.4(16) . .
C477 C478 H478 120.3 . .
C473 C478 H478 120.3 . .
C481 C480 C499 126.6(15) . .
C481 C480 C416 116.4(14) . .
C499 C480 C416 116.9(14) . .
N412 C481 C480 125.3(15) . .
N412 C481 C482 107.1(13) . .
C480 C481 C482 127.7(16) . .
C483 C482 C481 110.8(14) . .
C483 C482 H482 124.6 . .
C481 C482 H482 124.6 . .
C482 C483 C484 104.4(14) . .
C482 C483 H483 127.8 . .
C484 C483 H483 127.8 . .
C485 C484 N412 126.8(14) . .
C485 C484 C483 124.3(15) . .
N412 C484 C483 108.8(13) . .
C484 C485 C486 126.9(14) . .
C484 C485 C436 116.4(14) . .
C486 C485 C436 116.5(14) . .
N413 C486 C487 109.1(13) . .
N413 C486 C485 123.7(15) . .
C487 C486 C485 127.1(15) . .
C488 C487 C486 108.6(14) . .
C488 C487 H487 125.7 . .
C486 C487 H487 125.7 . .
C487 C488 C489 105.7(14) . .
C487 C488 H488 127.2 . .
C489 C488 H488 127.2 . .
N413 C489 C490 124.0(15) . .
N413 C489 C488 109.3(13) . .
C490 C489 C488 126.2(14) . .
C491 C490 C489 128.8(14) . .
C491 C490 C456 115.0(13) . .
C489 C490 C456 115.3(13) . .
C490 C491 N414 125.6(14) . .
C490 C491 C492 127.2(15) . .
N414 C491 C492 107.2(12) . .
C493 C492 C491 109.0(14) . .
C493 C492 H492 125.5 . .
C491 C492 H492 125.5 . .
C492 C493 C494 106.2(14) . .
C492 C493 H493 126.9 . .
C494 C493 H493 126.9 . .
N414 C494 C495 123.1(14) . .
N414 C494 C493 110.4(13) . .
C495 C494 C493 126.5(15) . .
C494 C495 C496 127.7(14) . .
C494 C495 C476 119.2(13) . .
C496 C495 C476 112.5(12) . .
N415 C496 C495 122.4(14) . .
N415 C496 C497 112.6(13) . .
C495 C496 C497 125.0(14) . .
C498 C497 C496 103.4(14) . .
C498 C497 H497 128.3 . .
C496 C497 H497 128.3 . .
C497 C498 C499 111.1(15) . .
C497 C498 H498 124.5 . .
C499 C498 H498 124.5 . .
C480 C499 N415 124.4(15) . .
C480 C499 C498 126.6(16) . .
N415 C499 C498 108.4(13) . .
C411 N400 C400 117.7(18) . .
C411 N400 Co8 110.2(14) . .
C400 N400 Co8 132.0(16) . .
C409 N401 C410 118.8(17) . .
C409 N401 Co8 123.1(13) . .
C410 N401 Co8 118.1(13) . .
C412 N402 C413 119.9(16) . .
C412 N402 Co8 115.6(12) . .
C413 N402 Co8 119.8(13) . .
C431 N403 C420 118.4(17) . .
C431 N403 Co9 112.7(13) . .
C420 N403 Co9 128.3(15) . .
C429 N404 C430 113.7(13) . .
C429 N404 Co9 130.2(12) . .
C430 N404 Co9 116.0(11) . .
C432 N405 C433 116.7(16) . .
C432 N405 Co9 115.0(12) . .
C433 N405 Co9 128.2(12) . .
C440 N406 C451 121.7(18) . .
C440 N406 Co5 125.7(15) . .
C451 N406 Co5 112.6(13) . .
C449 N407 C450 113.7(16) . .
C449 N407 Co5 122.1(12) . .
C450 N407 Co5 123.7(13) . .
C452 N408 C453 116.4(14) . .
C452 N408 Co5 115.6(11) . .
C453 N408 Co5 127.7(11) . .
C471 N409 C460 116.0(17) . .
C471 N409 Co6 116.1(13) . .
C460 N409 Co6 127.8(14) . .
C469 N410 C470 121.7(17) . .
C469 N410 Co6 121.6(13) . .
C470 N410 Co6 114.4(13) . .
C472 N411 C473 117.1(14) . .
C472 N411 Co6 117.7(12) . .
C473 N411 Co6 125.0(11) . .
C481 N412 C484 108.7(12) . .
C481 N412 H41A 125.7 . .
C484 N412 H41A 125.7 . .
C486 N413 C489 106.7(13) . .
C494 N414 C491 106.9(12) . .
C494 N414 H41B 126.5 . .
C491 N414 H41B 126.5 . .
C496 N415 C499 104.3(13) . .
N500 C500 C501 124.2(16) . .
N500 C500 H500 117.9 . .
C501 C500 H500 117.9 . .
C502 C501 C500 114.5(17) . .
C502 C501 H501 122.7 . .
C500 C501 H501 122.7 . .
C503 C502 C501 126.2(19) . .
C503 C502 H502 116.9 . .
C501 C502 H502 116.9 . .
C502 C503 C504 131(2) . .
C502 C503 C511 111.8(18) . .
C504 C503 C511 116.2(19) . .
C505 C504 C503 129(2) . .
C505 C504 H504 115.4 . .
C503 C504 H504 115.4 . .
C504 C505 C506 116.6(19) . .
C504 C505 H505 121.7 . .
C506 C505 H505 121.7 . .
C510 C506 C507 118.2(17) . .
C510 C506 C505 117.9(17) . .
C507 C506 C505 123.3(18) . .
C506 C507 C508 121.0(16) . .
C506 C507 H507 119.5 . .
C508 C507 H507 119.5 . .
C509 C508 C507 115.2(15) . .
C509 C508 H508 122.4 . .
C507 C508 H508 122.4 . .
N501 C509 C508 124.0(15) . .
N501 C509 C512 113.0(15) . .
C508 C509 C512 123.0(15) . .
C506 C510 N501 123.0(16) . .
C506 C510 C511 123.9(16) . .
N501 C510 C511 113.0(15) . .
N500 C511 C510 117.5(16) . .
N500 C511 C503 127.1(17) . .
C510 C511 C503 115.3(16) . .
N502 C512 C509 113.8(15) . .
N502 C512 H512 123.1 . .
C509 C512 H512 123.1 . .
C514 C513 C518 119.0(13) . .
C514 C513 N502 117.0(14) . .
C518 C513 N502 122.1(13) . .
C513 C514 C515 118.9(14) . .
C513 C514 H514 120.5 . .
C515 C514 H514 120.5 . .
C516 C515 C514 122.2(13) . .
C516 C515 H515 118.9 . .
C514 C515 H515 118.9 . .
C517 C516 C515 118.3(13) . .
C517 C516 C580 123.7(13) . .
C515 C516 C580 118.0(13) . .
C516 C517 C518 119.3(13) . .
C516 C517 H517 120.3 . .
C518 C517 H517 120.3 . .
C517 C518 C513 121.7(13) . .
C517 C518 H518 119.2 . .
C513 C518 H518 119.2 . .
N503 C520 C521 119.9(16) . .
N503 C520 H520 120.1 . .
C521 C520 H520 120.1 . .
C522 C521 C520 114.4(18) . .
C522 C521 H521 122.8 . .
C520 C521 H521 122.8 . .
C521 C522 C523 128.2(19) . .
C521 C522 H522 115.9 . .
C523 C522 H522 115.9 . .
C524 C523 C522 130.0(18) . .
C524 C523 C531 119.8(18) . .
C522 C523 C531 109.6(17) . .
C525 C524 C523 123.3(19) . .
C525 C524 H524 118.4 . .
C523 C524 H524 118.4 . .
C524 C525 C526 117(2) . .
C524 C525 H525 121.6 . .
C526 C525 H525 121.6 . .
C530 C526 C525 122.0(19) . .
C530 C526 C527 118.0(17) . .
C525 C526 C527 120.0(19) . .
C528 C527 C526 118.5(17) . .
C528 C527 H527 120.7 . .
C526 C527 H527 120.7 . .
C529 C528 C527 122.6(16) . .
C529 C528 H528 118.7 . .
C527 C528 H528 118.7 . .
N504 C529 C528 121.9(14) . .
N504 C529 C532 104.4(14) . .
C528 C529 C532 133.5(16) . .
C526 C530 C531 119.6(16) . .
C526 C530 N504 120.3(15) . .
C531 C530 N504 119.2(15) . .
N503 C531 C530 112.8(14) . .
N503 C531 C523 128.6(17) . .
C530 C531 C523 117.7(17) . .
N505 C532 C529 123.1(16) . .
N505 C532 H532 118.5 . .
C529 C532 H532 118.5 . .
C534 C533 N505 123.8(15) . .
C534 C533 C538 115.1(14) . .
N505 C533 C538 120.5(15) . .
C535 C534 C533 123.3(15) . .
C535 C534 H534 118.4 . .
C533 C534 H534 118.4 . .
C534 C535 C536 121.7(14) . .
C534 C535 H535 119.1 . .
C536 C535 H535 119.1 . .
C537 C536 C535 113.6(12) . .
C537 C536 C585 122.4(13) . .
C535 C536 C585 124.0(13) . .
C538 C537 C536 123.6(14) . .
C538 C537 H537 118.2 . .
C536 C537 H537 118.2 . .
C537 C538 C533 122.0(14) . .
C537 C538 H538 119.0 . .
C533 C538 H538 119.0 . .
N506 C540 C541 120.3(18) . .
N506 C540 H540 119.8 . .
C541 C540 H540 119.8 . .
C542 C541 C540 115.9(18) . .
C542 C541 H541 122.0 . .
C540 C541 H541 122.0 . .
C541 C542 C543 124.0(19) . .
C541 C542 H542 118.0 . .
C543 C542 H542 118.0 . .
C544 C543 C542 122.7(18) . .
C544 C543 C551 123.6(19) . .
C542 C543 C551 112.8(18) . .
C545 C544 C543 119.6(19) . .
C545 C544 H544 120.2 . .
C543 C544 H544 120.2 . .
C544 C545 C546 121.3(19) . .
C544 C545 H545 119.3 . .
C546 C545 H545 119.3 . .
C547 C546 C550 119.3(18) . .
C547 C546 C545 126.9(19) . .
C550 C546 C545 113.4(17) . .
C546 C547 C548 123.1(18) . .
C546 C547 H547 118.4 . .
C548 C547 H547 118.4 . .
C549 C548 C547 114.4(15) . .
C549 C548 H548 122.8 . .
C547 C548 H548 122.8 . .
N507 C549 C548 124.8(14) . .
N507 C549 C552 112.6(14) . .
C548 C549 C552 122.5(15) . .
C546 C550 C551 126.6(18) . .
C546 C550 N507 121.8(16) . .
C551 C550 N507 111.6(16) . .
N506 C551 C550 117.6(16) . .
N506 C551 C543 127.2(18) . .
C550 C551 C543 114.9(18) . .
N508 C552 C549 111.9(14) . .
N508 C552 H552 124.0 . .
C549 C552 H552 124.0 . .
C554 C553 N508 122.7(14) . .
C554 C553 C558 119.8(14) . .
N508 C553 C558 117.4(14) . .
C553 C554 C555 118.6(14) . .
C553 C554 H554 120.7 . .
C555 C554 H554 120.7 . .
C554 C555 C556 122.5(14) . .
C554 C555 H555 118.7 . .
C556 C555 H555 118.7 . .
C557 C556 C555 117.3(13) . .
C557 C556 C590 120.8(14) . .
C555 C556 C590 121.9(14) . .
C558 C557 C556 121.2(15) . .
C558 C557 H557 119.4 . .
C556 C557 H557 119.4 . .
C557 C558 C553 120.3(15) . .
C557 C558 H558 119.8 . .
C553 C558 H558 119.8 . .
N509 C560 C561 122(2) . .
N509 C560 H560 119.1 . .
C561 C560 H560 119.1 . .
C562 C561 C560 111(2) . .
C562 C561 H561 124.5 . .
C560 C561 H561 124.5 . .
C561 C562 C563 134(2) . .
C561 C562 H562 113.1 . .
C563 C562 H562 113.1 . .
C562 C563 C564 143(2) . .
C562 C563 C571 106(2) . .
C564 C563 C571 112(2) . .
C565 C564 C563 132(2) . .
C565 C564 H564 114.1 . .
C563 C564 H564 114.1 . .
C564 C565 C566 114(2) . .
C564 C565 H565 123.0 . .
C566 C565 H565 123.0 . .
C567 C566 C570 118(2) . .
C567 C566 C565 122(2) . .
C570 C566 C565 116(2) . .
C566 C567 C568 120(2) . .
C566 C567 H567 120.0 . .
C568 C567 H567 120.0 . .
C567 C568 C569 116.0(19) . .
C567 C568 H568 122.0 . .
C569 C568 H568 122.0 . .
N510 C569 C568 120.1(19) . .
N510 C569 C572 112.5(18) . .
C568 C569 C572 127.4(19) . .
N510 C570 C571 119(2) . .
N510 C570 C566 115.5(19) . .
C571 C570 C566 125(2) . .
N509 C571 C570 111(2) . .
N509 C571 C563 128(2) . .
C570 C571 C563 120(2) . .
N511 C572 C569 116.9(19) . .
N511 C572 H572 121.5 . .
C569 C572 H572 121.5 . .
C578 C573 C574 118.3(16) . .
C578 C573 N511 123.0(16) . .
C574 C573 N511 118.0(17) . .
C575 C574 C573 119.6(16) . .
C575 C574 H574 120.2 . .
C573 C574 H574 120.2 . .
C574 C575 C576 122.3(15) . .
C574 C575 H575 118.8 . .
C576 C575 H575 118.8 . .
C577 C576 C575 115.6(13) . .
C577 C576 C595 124.0(14) . .
C575 C576 C595 120.3(14) . .
C578 C577 C576 122.1(15) . .
C578 C577 H577 119.0 . .
C576 C577 H577 119.0 . .
C577 C578 C573 121.9(16) . .
C577 C578 H578 119.0 . .
C573 C578 H578 119.0 . .
C581 C580 C599 126.0(12) . .
C581 C580 C516 117.3(12) . .
C599 C580 C516 116.6(11) . .
C580 C581 N512 126.5(12) . .
C580 C581 C582 125.9(12) . .
N512 C581 C582 107.1(11) . .
C583 C582 C581 109.4(12) . .
C583 C582 H582 125.3 . .
C581 C582 H582 125.3 . .
C582 C583 C584 105.6(12) . .
C582 C583 H583 127.2 . .
C584 C583 H583 127.2 . .
N512 C584 C585 128.3(12) . .
N512 C584 C583 108.6(11) . .
C585 C584 C583 123.1(13) . .
C584 C585 C586 123.6(12) . .
C584 C585 C536 119.7(12) . .
C586 C585 C536 116.4(11) . .
N513 C586 C587 110.0(12) . .
N513 C586 C585 125.0(12) . .
C587 C586 C585 125.0(13) . .
C588 C587 C586 106.4(13) . .
C588 C587 H587 126.8 . .
C586 C587 H587 126.8 . .
C587 C588 C589 107.7(13) . .
C587 C588 H588 126.2 . .
C589 C588 H588 126.2 . .
N513 C589 C588 109.9(12) . .
N513 C589 C590 125.1(13) . .
C588 C589 C590 125.0(13) . .
C591 C590 C589 125.8(12) . .
C591 C590 C556 117.2(12) . .
C589 C590 C556 116.9(12) . .
N514 C591 C590 126.2(12) . .
N514 C591 C592 108.5(12) . .
C590 C591 C592 124.9(13) . .
C593 C592 C591 107.5(13) . .
C593 C592 H592 126.3 . .
C591 C592 H592 126.3 . .
C592 C593 C594 107.7(13) . .
C592 C593 H593 126.2 . .
C594 C593 H593 126.2 . .
N514 C594 C595 127.2(13) . .
N514 C594 C593 109.4(12) . .
C595 C594 C593 123.3(13) . .
C594 C595 C596 123.1(12) . .
C594 C595 C576 119.1(12) . .
C596 C595 C576 117.8(11) . .
N515 C596 C595 125.0(12) . .
N515 C596 C597 111.2(12) . .
C595 C596 C597 123.8(13) . .
C598 C597 C596 104.7(13) . .
C598 C597 H597 127.7 . .
C596 C597 H597 127.7 . .
C597 C598 C599 109.7(13) . .
C597 C598 H598 125.2 . .
C599 C598 H598 125.2 . .
N515 C599 C580 124.9(12) . .
N515 C599 C598 108.7(12) . .
C580 C599 C598 126.3(13) . .
C511 N500 C500 115.9(15) . .
C511 N500 Co7 112.4(11) . .
C500 N500 Co7 131.5(12) . .
C509 N501 C510 117.9(15) . .
C509 N501 Co7 121.9(11) . .
C510 N501 Co7 120.2(11) . .
C512 N502 C513 117.7(13) . .
C512 N502 Co7 115.8(10) . .
C513 N502 Co7 126.2(9) . .
C531 N503 C520 118.6(14) . .
C531 N503 Co6 113.9(11) . .
C520 N503 Co6 127.4(12) . .
C529 N504 C530 118.1(13) . .
C529 N504 Co6 126.0(10) . .
C530 N504 Co6 115.7(10) . .
C532 N505 C533 122.3(14) . .
C532 N505 Co6 111.9(10) . .
C533 N505 Co6 125.2(10) . .
C540 N506 C551 119.3(16) . .
C540 N506 Co4 127.7(14) . .
C551 N506 Co4 112.8(12) . .
C549 N507 C550 116.1(14) . .
C549 N507 Co4 120.9(11) . .
C550 N507 Co4 122.5(11) . .
C552 N508 C553 117.0(13) . .
C552 N508 Co4 116.1(10) . .
C553 N508 Co4 125.3(10) . .
C571 N509 C560 119.4(19) . .
C571 N509 Co10 123.3(16) . .
C560 N509 Co10 115.8(17) . .
C569 N510 C570 125.2(19) . .
C569 N510 Co10 119.2(14) . .
C570 N510 Co10 115.1(14) . .
C572 N511 C573 115.6(16) . .
C572 N511 Co10 119.7(13) . .
C573 N511 Co10 124.4(13) . .
C584 N512 C581 109.2(11) . .
C584 N512 H51A 125.4 . .
C581 N512 H51A 125.4 . .
C589 N513 C586 106.0(11) . .
C594 N514 C591 107.0(12) . .
C594 N514 H51B 126.5 . .
C591 N514 H51B 126.5 . .
C596 N515 C599 105.6(12) . .
N600 C600 C601 123.4(17) . .
N600 C600 H600 118.3 . .
C601 C600 H600 118.3 . .
C602 C601 C600 112.3(17) . .
C602 C601 H601 123.8 . .
C600 C601 H601 123.8 . .
C603 C602 C601 130.6(19) . .
C603 C602 H602 114.7 . .
C601 C602 H602 114.7 . .
C602 C603 C604 134(2) . .
C602 C603 C611 109.0(18) . .
C604 C603 C611 117.2(19) . .
C605 C604 C603 131(2) . .
C605 C604 H604 114.6 . .
C603 C604 H604 114.6 . .
C604 C605 C606 115.9(19) . .
C604 C605 H605 122.1 . .
C606 C605 H605 122.1 . .
C610 C606 C607 116.3(17) . .
C610 C606 C605 117.2(17) . .
C607 C606 C605 126.5(19) . .
C606 C607 C608 123.6(18) . .
C606 C607 H607 118.2 . .
C608 C607 H607 118.2 . .
C609 C608 C607 114.3(17) . .
C609 C608 H608 122.8 . .
C607 C608 H608 122.8 . .
N601 C609 C608 122.7(17) . .
N601 C609 C612 113.6(17) . .
C608 C609 C612 123.3(17) . .
C606 C610 N601 121.8(16) . .
C606 C610 C611 125.6(17) . .
N601 C610 C611 112.6(17) . .
N600 C611 C610 119.8(17) . .
N600 C611 C603 126.8(17) . .
C610 C611 C603 113.4(17) . .
N602 C612 C609 114.2(18) . .
N602 C612 H612 122.9 . .
C609 C612 H612 122.9 . .
C614 C613 C618 119.7(14) . .
C614 C613 N602 119.0(15) . .
C618 C613 N602 121.1(14) . .
C613 C614 C615 119.8(15) . .
C613 C614 H614 120.1 . .
C615 C614 H614 120.1 . .
C616 C615 C614 118.9(15) . .
C616 C615 H615 120.5 . .
C614 C615 H615 120.5 . .
C617 C616 C615 120.6(14) . .
C617 C616 C680 119.7(15) . .
C615 C616 C680 119.7(15) . .
C618 C617 C616 119.0(15) . .
C618 C617 H617 120.5 . .
C616 C617 H617 120.5 . .
C617 C618 C613 121.5(15) . .
C617 C618 H618 119.3 . .
C613 C618 H618 119.3 . .
N603 C620 C621 122(2) . .
N603 C620 H620 119.1 . .
C621 C620 H620 119.1 . .
C622 C621 C620 114(2) . .
C622 C621 H621 122.9 . .
C620 C621 H621 122.9 . .
C621 C622 C623 127(2) . .
C621 C622 H622 116.4 . .
C623 C622 H622 116.4 . .
C624 C623 C622 129(2) . .
C624 C623 C631 120(2) . .
C622 C623 C631 111(2) . .
C625 C624 C623 123(2) . .
C625 C624 H624 118.5 . .
C623 C624 H624 118.5 . .
C624 C625 C626 115(2) . .
C624 C625 H625 122.5 . .
C626 C625 H625 122.5 . .
C630 C626 C625 125(2) . .
C630 C626 C627 116.6(19) . .
C625 C626 C627 118(2) . .
C628 C627 C626 121(2) . .
C628 C627 H627 119.6 . .
C626 C627 H627 119.6 . .
C629 C628 C627 122(2) . .
C629 C628 H628 119.0 . .
C627 C628 H628 119.0 . .
C628 C629 N604 122.0(18) . .
C628 C629 C632 129(2) . .
N604 C629 C632 108.0(18) . .
C626 C630 C631 117.3(19) . .
C626 C630 N604 120.6(18) . .
C631 C630 N604 121.4(18) . .
N603 C631 C630 110.3(18) . .
N603 C631 C623 129(2) . .
C630 C631 C623 120(2) . .
N605 C632 C629 117(2) . .
N605 C632 H632 121.7 . .
C629 C632 H632 121.7 . .
C634 C633 N605 124.4(19) . .
C634 C633 C638 117.2(16) . .
N605 C633 C638 118.4(19) . .
C633 C634 C635 120.5(18) . .
C633 C634 H634 119.7 . .
C635 C634 H634 119.7 . .
C634 C635 C636 121.6(17) . .
C634 C635 H635 119.2 . .
C636 C635 H635 119.2 . .
C635 C636 C637 117.1(15) . .
C635 C636 C685 122.6(16) . .
C637 C636 C685 120.3(16) . .
C638 C637 C636 119.2(17) . .
C638 C637 H637 120.4 . .
C636 C637 H637 120.4 . .
C637 C638 C633 123.5(18) . .
C637 C638 H638 118.2 . .
C633 C638 H638 118.2 . .
N606 C640 C641 117.2(19) . .
N606 C640 H640 121.4 . .
C641 C640 H640 121.4 . .
C642 C641 C640 114(2) . .
C642 C641 H641 122.8 . .
C640 C641 H641 122.8 . .
C641 C642 C643 127(2) . .
C641 C642 H642 116.6 . .
C643 C642 H642 116.6 . .
C644 C643 C642 125(2) . .
C644 C643 C651 122(2) . .
C642 C643 C651 112(2) . .
C643 C644 C645 121(2) . .
C643 C644 H644 119.5 . .
C645 C644 H644 119.5 . .
C644 C645 C646 121(2) . .
C644 C645 H645 119.4 . .
C646 C645 H645 119.4 . .
C647 C646 C650 122(2) . .
C647 C646 C645 127(2) . .
C650 C646 C645 110.8(19) . .
C646 C647 C648 121(2) . .
C646 C647 H647 119.7 . .
C648 C647 H647 119.7 . .
C647 C648 C649 115.3(18) . .
C647 C648 H648 122.4 . .
C649 C648 H648 122.4 . .
N607 C649 C648 126.2(18) . .
N607 C649 C652 112.4(17) . .
C648 C649 C652 121.1(18) . .
C651 C650 C646 129(2) . .
C651 C650 N607 110.7(18) . .
C646 C650 N607 120.4(18) . .
N606 C651 C650 119.7(19) . .
N606 C651 C643 125(2) . .
C650 C651 C643 115(2) . .
N608 C652 C649 111.9(16) . .
N608 C652 H652 124.1 . .
C649 C652 H652 124.1 . .
C658 C653 C654 119.0(14) . .
C658 C653 N608 124.6(14) . .
C654 C653 N608 115.8(14) . .
C655 C654 C653 119.3(14) . .
C655 C654 H654 120.3 . .
C653 C654 H654 120.3 . .
C654 C655 C656 122.9(14) . .
C654 C655 H655 118.6 . .
C656 C655 H655 118.6 . .
C657 C656 C655 115.7(13) . .
C657 C656 C690 124.0(14) . .
C655 C656 C690 119.6(14) . .
C656 C657 C658 123.6(15) . .
C656 C657 H657 118.2 . .
C658 C657 H657 118.2 . .
C657 C658 C653 119.3(15) . .
C657 C658 H658 120.3 . .
C653 C658 H658 120.3 . .
N609 C660 C661 125(2) . .
N609 C660 H660 117.3 . .
C661 C660 H660 117.3 . .
C662 C661 C660 110(2) . .
C662 C661 H661 125.0 . .
C660 C661 H661 125.0 . .
C661 C662 C663 132(2) . .
C661 C662 H662 114.0 . .
C663 C662 H662 114.0 . .
C662 C663 C671 107.4(19) . .
C662 C663 C664 140(2) . .
C671 C663 C664 112.6(19) . .
C665 C664 C663 128(2) . .
C665 C664 H664 116.1 . .
C663 C664 H664 116.1 . .
C664 C665 C666 116(2) . .
C664 C665 H665 121.8 . .
C666 C665 H665 121.8 . .
C670 C666 C667 119.5(19) . .
C670 C666 C665 119.7(18) . .
C667 C666 C665 120.6(19) . .
C668 C667 C666 121.4(19) . .
C668 C667 H667 119.3 . .
C666 C667 H667 119.3 . .
C667 C668 C669 116.2(18) . .
C667 C668 H668 121.9 . .
C669 C668 H668 121.9 . .
N610 C669 C668 121.9(18) . .
N610 C669 C672 112.9(17) . .
C668 C669 C672 125.1(17) . .
N610 C670 C666 118.7(18) . .
N610 C670 C671 121.7(18) . .
C666 C670 C671 119.5(17) . .
N609 C671 C670 108.7(18) . .
N609 C671 C663 126.0(19) . .
C670 C671 C663 123.4(18) . .
N611 C672 C669 112.8(17) . .
N611 C672 H672 123.6 . .
C669 C672 H672 123.6 . .
C678 C673 C674 117.5(15) . .
C678 C673 N611 119.2(16) . .
C674 C673 N611 123.3(16) . .
C675 C674 C673 118.5(16) . .
C675 C674 H674 120.8 . .
C673 C674 H674 120.8 . .
C674 C675 C676 123.3(17) . .
C674 C675 H675 118.3 . .
C676 C675 H675 118.3 . .
C677 C676 C675 115.9(14) . .
C677 C676 C695 123.4(15) . .
C675 C676 C695 120.7(15) . .
C678 C677 C676 121.1(17) . .
C678 C677 H677 119.4 . .
C676 C677 H677 119.4 . .
C677 C678 C673 122.8(17) . .
C677 C678 H678 118.6 . .
C673 C678 H678 118.6 . .
C681 C680 C699 127.2(15) . .
C681 C680 C616 118.0(14) . .
C699 C680 C616 114.6(14) . .
N612 C681 C680 127.9(16) . .
N612 C681 C682 106.2(14) . .
C680 C681 C682 125.9(16) . .
C683 C682 C681 109.9(14) . .
C683 C682 H682 125.1 . .
C681 C682 H682 125.1 . .
C682 C683 C684 105.3(14) . .
C682 C683 H683 127.3 . .
C684 C683 H683 127.3 . .
N612 C684 C685 127.1(15) . .
N612 C684 C683 107.0(13) . .
C685 C684 C683 125.8(15) . .
C684 C685 C686 126.7(14) . .
C684 C685 C636 118.1(14) . .
C686 C685 C636 115.2(14) . .
N613 C686 C687 109.4(13) . .
N613 C686 C685 122.9(15) . .
C687 C686 C685 126.7(15) . .
C688 C687 C686 107.6(14) . .
C688 C687 H687 126.2 . .
C686 C687 H687 126.2 . .
C687 C688 C689 106.0(14) . .
C687 C688 H688 127.0 . .
C689 C688 H688 127.0 . .
N613 C689 C690 124.9(15) . .
N613 C689 C688 110.7(13) . .
C690 C689 C688 124.0(15) . .
C691 C690 C689 128.7(14) . .
C691 C690 C656 115.5(13) . .
C689 C690 C656 115.7(13) . .
C690 C691 N614 124.7(14) . .
C690 C691 C692 126.6(14) . .
N614 C691 C692 108.5(13) . .
C693 C692 C691 107.8(14) . .
C693 C692 H692 126.1 . .
C691 C692 H692 126.1 . .
C692 C693 C694 107.2(14) . .
C692 C693 H693 126.4 . .
C694 C693 H693 126.4 . .
N614 C694 C695 123.3(14) . .
N614 C694 C693 110.1(13) . .
C695 C694 C693 126.4(15) . .
C694 C695 C696 127.6(14) . .
C694 C695 C676 116.8(13) . .
C696 C695 C676 115.5(13) . .
N615 C696 C695 123.0(15) . .
N615 C696 C697 109.2(13) . .
C695 C696 C697 127.8(15) . .
C698 C697 C696 106.4(14) . .
C698 C697 H697 126.8 . .
C696 C697 H697 126.8 . .
C697 C698 C699 109.0(15) . .
C697 C698 H698 125.5 . .
C699 C698 H698 125.5 . .
N615 C699 C680 124.3(15) . .
N615 C699 C698 109.2(14) . .
C680 C699 C698 126.3(16) . .
C611 N600 C600 117.9(16) . .
C611 N600 Co11 111.2(12) . .
C600 N600 Co11 130.9(13) . .
C609 N601 C610 121.2(17) . .
C609 N601 Co11 119.3(12) . .
C610 N601 Co11 119.1(12) . .
C612 N602 C613 118.2(15) . .
C612 N602 Co11 115.4(12) . .
C613 N602 Co11 126.4(12) . .
C631 N603 C620 115.6(18) . .
C631 N603 Co10 111.7(14) . .
C620 N603 Co10 131.5(18) . .
C629 N604 C630 116.8(17) . .
C629 N604 Co10 131.0(14) . .
C630 N604 Co10 111.9(14) . .
C632 N605 C633 122.1(18) . .
C632 N605 Co10 112.6(13) . .
C633 N605 Co10 124.7(15) . .
C651 N606 C640 123.5(19) . .
C651 N606 Co1 111.4(14) . .
C640 N606 Co1 124.9(16) . .
C649 N607 C650 115.4(17) . .
C649 N607 Co1 121.0(13) . .
C650 N607 Co1 123.3(13) . .
C652 N608 C653 115.7(14) . .
C652 N608 Co1 115.1(11) . .
C653 N608 Co1 128.5(12) . .
C660 N609 C671 116.6(18) . .
C660 N609 Co2 126.8(17) . .
C671 N609 Co2 115.8(14) . .
C669 N610 C670 122.0(18) . .
C669 N610 Co2 119.9(14) . .
C670 N610 Co2 118.1(14) . .
C672 N611 C673 114.7(16) . .
C672 N611 Co2 116.9(13) . .
C673 N611 Co2 127.9(13) . .
C681 N612 C684 110.9(13) . .
C681 N612 H61A 124.6 . .
C684 N612 H61A 124.6 . .
C686 N613 C689 105.9(14) . .
C694 N614 C691 106.5(12) . .
C694 N614 H61B 126.8 . .
C691 N614 H61B 126.8 . .
C699 N615 C696 106.0(13) . .
F103 B100 F101 108.4(15) . .
F103 B100 F102 108.4(14) . .
F101 B100 F102 108.6(14) . .
F103 B100 F104 107.6(14) . .
F101 B100 F104 112.5(15) . .
F102 B100 F104 111.2(14) . .
F202 B200 F203 110.3(15) . .
F202 B200 F204 110.7(15) . .
F203 B200 F204 109.3(15) . .
F202 B200 F201 107.9(14) . .
F203 B200 F201 107.8(14) . .
F204 B200 F201 110.7(15) . .
F303 B300 F302 109.5(15) . .
F303 B300 F301 109.7(15) . .
F302 B300 F301 109.9(15) . .
F303 B300 F304 108.1(15) . .
F302 B300 F304 108.7(15) . .
F301 B300 F304 110.9(15) . .
F403 B400 F401 109.7(13) . .
F403 B400 F404 106.6(14) . .
F401 B400 F404 112.4(15) . .
F403 B400 F402 114.0(14) . .
F401 B400 F402 106.7(13) . .
F404 B400 F402 107.5(14) . .
F601 B600 F603 111.3(14) . .
F601 B600 F602 109.0(13) . .
F603 B600 F602 108.6(13) . .
F601 B600 F604 106.8(13) . .
F603 B600 F604 106.2(13) . .
F602 B600 F604 115.0(14) . .
F701 B700 F703 109.6(16) . .
F701 B700 F702 108.9(16) . .
F703 B700 F702 108.7(15) . .
F701 B700 F704 109.3(16) . .
F703 B700 F704 108.2(14) . .
F702 B700 F704 112.1(14) . .
F804 B800 F803 108.4(15) . .
F804 B800 F802 106.9(14) . .
F803 B800 F802 110.5(14) . .
F804 B800 F801 110.2(15) . .
F803 B800 F801 110.9(14) . .
F802 B800 F801 109.9(14) . .
F902 B900 F901 110.0(15) . .
F902 B900 F903 107.8(15) . .
F901 B900 F903 109.9(15) . .
F902 B900 F904 108.8(15) . .
F901 B900 F904 111.9(15) . .
F903 B900 F904 108.4(15) . .
F111 B110 F112 108.0(14) . .
F111 B110 F113 110.6(15) . .
F112 B110 F113 105.9(14) . .
F111 B110 F114 109.8(14) . .
F112 B110 F114 110.7(14) . .
F113 B110 F114 111.6(14) . .
F124 B120 F122 110.9(13) . .
F124 B120 F121 106.1(13) . .
F122 B120 F121 107.1(13) . .
F124 B120 F123 111.4(13) . .
F122 B120 F123 108.4(13) . .
F121 B120 F123 112.9(14) . .
F144 B140 F143 105.7(15) . .
F144 B140 F141 112.0(16) . .
F143 B140 F141 110.4(16) . .
F144 B140 F142 113.7(16) . .
F143 B140 F142 108.8(16) . .
F141 B140 F142 106.3(15) . .
F151 B150 F152 110.3(16) . .
F151 B150 F154 109.4(15) . .
F152 B150 F154 109.4(16) . .
F151 B150 F153 108.1(15) . .
F152 B150 F153 108.8(16) . .
F154 B150 F153 110.9(16) . .
F161 B160 F162 107.9(14) . .
F161 B160 F163 109.2(15) . .
F162 B160 F163 112.2(15) . .
F161 B160 F164 111.8(15) . .
F162 B160 F164 108.7(14) . .
F163 B160 F164 107.0(14) . .
F174 B170 F171 109.1(16) . .
F174 B170 F173 110.4(14) . .
F171 B170 F173 109.0(16) . .
F174 B170 F172 110.1(15) . .
F171 B170 F172 110.2(16) . .
F173 B170 F172 107.9(14) . .
C11 C10 H10A 109.5 . .
C11 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C11 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N10 C11 C10 171(3) . .
C13 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C13 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N12 C13 C12 144(4) . .
C15 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C15 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N14 C15 C14 156(4) . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N18 C19 C18 168(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N607 1.926(18) .
Co1 N307 1.940(15) .
Co1 N608 2.114(14) .
Co1 N308 2.143(14) .
Co1 N306 2.161(14) .
Co1 N606 2.225(17) .
Co2 N610 1.962(18) .
Co2 N207 1.993(15) .
Co2 N611 2.066(16) .
Co2 N208 2.175(15) .
Co2 N206 2.185(17) .
Co2 N609 2.251(18) .
Co3 N210 1.979(17) .
Co3 N304 2.008(13) .
Co3 N305 2.142(15) .
Co3 N209 2.168(17) .
Co3 N211 2.185(14) .
Co3 N303 2.208(14) .
Co4 N507 1.951(13) .
Co4 N310 2.043(16) .
Co4 N508 2.129(12) .
Co4 N311 2.179(13) .
Co4 N309 2.193(16) .
Co4 N506 2.192(14) .
Co5 N407 1.957(16) .
Co5 N301 2.061(15) .
Co5 N408 2.140(13) .
Co5 N302 2.165(13) .
Co5 N406 2.210(15) .
Co5 N300 2.252(15) .
Co6 N504 1.967(13) .
Co6 N410 2.024(15) .
Co6 N411 2.123(13) .
Co6 N505 2.152(12) .
Co6 N409 2.176(14) .
Co6 N503 2.259(13) .
Co7 N104 1.999(13) .
Co7 N501 2.000(13) .
Co7 N105 2.195(13) .
Co7 N502 2.190(12) .
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Co8 N101 1.980(17) .
Co8 N400 2.108(16) .
Co8 N102 2.143(15) .
Co8 N402 2.184(15) .
Co8 N100 2.207(15) .
Co9 N404 1.851(13) .
Co9 N201 2.047(15) .
Co9 N405 2.149(14) .
Co9 N202 2.139(15) .
Co9 N403 2.227(15) .
Co9 N200 2.252(16) .
Co10 N604 1.84(2) .
Co10 N603 2.166(19) .
Co10 N511 2.162(16) .
Co10 N509 2.213(19) .
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Co11 N601 2.039(15) .
Co11 N108 2.113(16) .
Co11 N602 2.157(14) .
Co11 N600 2.198(14) .
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Co12 N204 2.028(14) .
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C100 N100 1.369(16) .
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C102 C103 1.358(19) .
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C104 C105 1.300(19) .
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C105 C106 1.461(19) .
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C107 C108 1.432(18) .
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C109 C112 1.497(17) .
C110 N101 1.385(16) .
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C112 N102 1.300(15) .
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C424 C425 1.391(19) .
C424 H424 0.9500 .
C425 C426 1.399(18) .
C425 H425 0.9500 .
C426 C430 1.419(18) .
C426 C427 1.425(19) .
C427 C428 1.395(17) .
C427 H427 0.9500 .
C428 C429 1.364(16) .
C428 H428 0.9500 .
C429 N404 1.345(15) .
C429 C432 1.429(9) .
C430 C431 1.383(17) .
C430 N404 1.508(15) .
C431 N403 1.357(16) .
C432 N405 1.289(15) .
C432 H432 0.9500 .
C433 C434 1.392(16) .
C433 C438 1.400(16) .
C433 N405 1.393(14) .
C434 C435 1.387(14) .
C434 H434 0.9500 .
C435 C436 1.441(15) .
C435 H435 0.9500 .
C436 C437 1.421(16) .
C436 C485 1.479(15) .
C437 C438 1.354(15) .
C437 H437 0.9500 .
C438 H438 0.9500 .
C440 N406 1.325(16) .
C440 C441 1.500(18) .
C440 H440 0.9500 .
C441 C442 1.406(18) .
C441 H441 0.9500 .
C442 C443 1.410(18) .
C442 H442 0.9500 .
C443 C444 1.343(18) .
C443 C451 1.404(9) .
C444 C445 1.354(17) .
C444 H444 0.9500 .
C445 C446 1.505(18) .
C445 H445 0.9500 .
C446 C447 1.349(17) .
C446 C450 1.383(18) .
C447 C448 1.392(16) .
C447 H447 0.9500 .
C448 C449 1.431(16) .
C448 H448 0.9500 .
C449 N407 1.353(15) .
C449 C452 1.516(16) .
C450 C451 1.361(17) .
C450 N407 1.404(15) .
C451 N406 1.339(17) .
C452 N408 1.341(14) .
C452 H452 0.9500 .
C453 C454 1.384(14) .
C453 N408 1.412(14) .
C453 C458 1.404(14) .
C454 C455 1.401(14) .
C454 H454 0.9500 .
C455 C456 1.382(14) .
C455 H455 0.9500 .
C456 C457 1.385(14) .
C456 C490 1.511(14) .
C457 C458 1.369(13) .
C457 H457 0.9500 .
C458 H458 0.9500 .
C460 N409 1.360(15) .
C460 C461 1.428(16) .
C460 H460 0.9500 .
C461 C462 1.366(17) .
C461 H461 0.9500 .
C462 C463 1.404(17) .
C462 H462 0.9500 .
C463 C464 1.414(17) .
C463 C471 1.455(16) .
C464 C465 1.361(17) .
C464 H464 0.9500 .
C465 C466 1.474(17) .
C465 H465 0.9500 .
C466 C467 1.383(17) .
C466 C470 1.417(16) .
C467 C468 1.414(16) .
C467 H467 0.9500 .
C468 C469 1.438(15) .
C468 H468 0.9500 .
C469 N410 1.318(14) .
C469 C472 1.475(16) .
C470 N410 1.391(15) .
C470 C471 1.405(16) .
C471 N409 1.333(15) .
C472 N411 1.297(14) .
C472 H472 0.9500 .
C473 C478 1.379(14) .
C473 C474 1.411(14) .
C473 N411 1.442(14) .
C474 C475 1.395(14) .
C474 H474 0.9500 .
C475 C476 1.408(14) .
C475 H475 0.9500 .
C476 C477 1.395(14) .
C476 C495 1.509(14) .
C477 C478 1.358(14) .
C477 H477 0.9500 .
C478 H478 0.9500 .
C480 C481 1.381(14) .
C480 C499 1.394(14) .
C481 N412 1.374(14) .
C481 C482 1.437(15) .
C482 C483 1.364(15) .
C482 H482 0.9500 .
C483 C484 1.474(15) .
C483 H483 0.9500 .
C484 C485 1.382(14) .
C484 N412 1.386(14) .
C485 C486 1.414(14) .
C486 N413 1.360(13) .
C486 C487 1.411(14) .
C487 C488 1.350(13) .
C487 H487 0.9500 .
C488 C489 1.432(14) .
C488 H488 0.9500 .
C489 N413 1.369(13) .
C489 C490 1.399(14) .
C490 C491 1.381(14) .
C491 N414 1.394(13) .
C491 C492 1.451(14) .
C492 C493 1.345(14) .
C492 H492 0.9500 .
C493 C494 1.437(14) .
C493 H493 0.9500 .
C494 N414 1.367(13) .
C494 C495 1.386(13) .
C495 C496 1.433(14) .
C496 N415 1.358(13) .
C496 C497 1.458(14) .
C497 C498 1.333(14) .
C497 H497 0.9500 .
C498 C499 1.415(15) .
C498 H498 0.9500 .
C499 N415 1.407(14) .
N412 H41A 0.8800 .
N414 H41B 0.8800 .
C500 N500 1.356(14) .
C500 C501 1.430(16) .
C500 H500 0.9500 .
C501 C502 1.412(18) .
C501 H501 0.9500 .
C502 C503 1.354(18) .
C502 H502 0.9500 .
C503 C504 1.367(19) .
C503 C511 1.468(18) .
C504 C505 1.307(17) .
C504 H504 0.9500 .
C505 C506 1.465(18) .
C505 H505 0.9500 .
C506 C510 1.369(17) .
C506 C507 1.374(16) .
C507 C508 1.432(16) .
C507 H507 0.9500 .
C508 C509 1.412(16) .
C508 H508 0.9500 .
C509 N501 1.327(14) .
C509 C512 1.506(15) .
C510 N501 1.378(14) .
C510 C511 1.445(16) .
C511 N500 1.336(15) .
C512 N502 1.302(13) .
C512 H512 0.9500 .
C513 C514 1.351(13) .
C513 C518 1.405(13) .
C513 N502 1.454(13) .
C514 C515 1.416(13) .
C514 H514 0.9500 .
C515 C516 1.398(13) .
C515 H515 0.9500 .
C516 C517 1.374(13) .
C516 C580 1.505(14) .
C517 C518 1.404(13) .
C517 H517 0.9500 .
C518 H518 0.9500 .
C520 N503 1.364(15) .
C520 C521 1.486(17) .
C520 H520 0.9500 .
C521 C522 1.385(17) .
C521 H521 0.9500 .
C522 C523 1.410(18) .
C522 H522 0.9500 .
C523 C524 1.380(18) .
C523 C531 1.406(8) .
C524 C525 1.396(18) .
C524 H524 0.9500 .
C525 C526 1.373(18) .
C525 H525 0.9500 .
C526 C530 1.419(17) .
C526 C527 1.431(18) .
C527 C528 1.378(16) .
C527 H527 0.9500 .
C528 C529 1.380(15) .
C528 H528 0.9500 .
C529 N504 1.342(14) .
C529 C532 1.433(8) .
C530 C531 1.410(16) .
C530 N504 1.458(14) .
C531 N503 1.345(15) .
C532 N505 1.269(13) .
C532 H532 0.9500 .
C533 C534 1.388(14) .
C533 N505 1.412(14) .
C533 C538 1.419(14) .
C534 C535 1.378(13) .
C534 H534 0.9500 .
C535 C536 1.429(14) .
C535 H535 0.9500 .
C536 C537 1.424(14) .
C536 C585 1.475(13) .
C537 C538 1.357(13) .
C537 H537 0.9500 .
C538 H538 0.9500 .
C540 N506 1.318(15) .
C540 C541 1.499(18) .
C540 H540 0.9500 .
C541 C542 1.395(18) .
C541 H541 0.9500 .
C542 C543 1.406(18) .
C542 H542 0.9500 .
C543 C544 1.361(18) .
C543 C551 1.406(8) .
C544 C545 1.340(17) .
C544 H544 0.9500 .
C545 C546 1.498(17) .
C545 H545 0.9500 .
C546 C547 1.347(16) .
C546 C550 1.379(17) .
C547 C548 1.395(16) .
C547 H547 0.9500 .
C548 C549 1.412(15) .
C548 H548 0.9500 .
C549 N507 1.366(14) .
C549 C552 1.513(15) .
C550 C551 1.373(16) .
C550 N507 1.396(14) .
C551 N506 1.345(16) .
C552 N508 1.351(13) .
C552 H552 0.9500 .
C553 C554 1.381(14) .
C553 N508 1.412(13) .
C553 C558 1.400(14) .
C554 C555 1.386(13) .
C554 H554 0.9500 .
C555 C556 1.405(14) .
C555 H555 0.9500 .
C556 C557 1.385(14) .
C556 C590 1.497(14) .
C557 C558 1.377(14) .
C557 H557 0.9500 .
C558 H558 0.9500 .
C560 N509 1.352(16) .
C560 C561 1.461(17) .
C560 H560 0.9500 .
C561 C562 1.369(18) .
C561 H561 0.9500 .
C562 C563 1.405(18) .
C562 H562 0.9500 .
C563 C564 1.423(17) .
C563 C571 1.454(17) .
C564 C565 1.365(18) .
C564 H564 0.9500 .
C565 C566 1.502(17) .
C565 H565 0.9500 .
C566 C567 1.381(18) .
C566 C570 1.415(17) .
C567 C568 1.403(17) .
C567 H567 0.9500 .
C568 C569 1.431(16) .
C568 H568 0.9500 .
C569 N510 1.286(16) .
C569 C572 1.478(17) .
C570 N510 1.400(15) .
C570 C571 1.387(17) .
C571 N509 1.332(16) .
C572 N511 1.307(15) .
C572 H572 0.9500 .
C573 C578 1.375(15) .
C573 C574 1.413(15) .
C573 N511 1.469(15) .
C574 C575 1.400(14) .
C574 H574 0.9500 .
C575 C576 1.414(14) .
C575 H575 0.9500 .
C576 C577 1.412(14) .
C576 C595 1.509(14) .
C577 C578 1.376(13) .
C577 H577 0.9500 .
C578 H578 0.9500 .
C580 C581 1.372(13) .
C580 C599 1.409(13) .
C581 N512 1.399(12) .
C581 C582 1.443(13) .
C582 C583 1.380(13) .
C582 H582 0.9500 .
C583 C584 1.477(14) .
C583 H583 0.9500 .
C584 N512 1.371(12) .
C584 C585 1.397(13) .
C585 C586 1.431(13) .
C586 N513 1.373(12) .
C586 C587 1.408(13) .
C587 C588 1.366(13) .
C587 H587 0.9500 .
C588 C589 1.398(13) .
C588 H588 0.9500 .
C589 N513 1.365(12) .
C589 C590 1.420(13) .
C590 C591 1.399(13) .
C591 N514 1.383(12) .
C591 C592 1.451(14) .
C592 C593 1.321(13) .
C592 H592 0.9500 .
C593 C594 1.451(14) .
C593 H593 0.9500 .
C594 N514 1.349(12) .
C594 C595 1.396(13) .
C595 C596 1.447(13) .
C596 N515 1.372(12) .
C596 C597 1.450(14) .
C597 C598 1.349(13) .
C597 H597 0.9500 .
C598 C599 1.428(13) .
C598 H598 0.9500 .
C599 N515 1.389(12) .
N512 H51A 0.8800 .
N514 H51B 0.8800 .
C600 N600 1.364(15) .
C600 C601 1.430(17) .
C600 H600 0.9500 .
C601 C602 1.422(18) .
C601 H601 0.9500 .
C602 C603 1.353(18) .
C602 H602 0.9500 .
C603 C604 1.359(18) .
C603 C611 1.476(19) .
C604 C605 1.293(17) .
C604 H604 0.9500 .
C605 C606 1.472(18) .
C605 H605 0.9500 .
C606 C610 1.386(18) .
C606 C607 1.381(17) .
C607 C608 1.435(16) .
C607 H607 0.9500 .
C608 C609 1.411(17) .
C608 H608 0.9500 .
C609 N601 1.319(15) .
C609 C612 1.497(17) .
C610 N601 1.371(15) .
C610 C611 1.436(17) .
C611 N600 1.339(16) .
C612 N602 1.308(15) .
C612 H612 0.9500 .
C613 C614 1.356(14) .
C613 C618 1.412(14) .
C613 N602 1.446(14) .
C614 C615 1.418(14) .
C614 H614 0.9500 .
C615 C616 1.403(14) .
C615 H615 0.9500 .
C616 C617 1.382(14) .
C616 C680 1.512(15) .
C617 C618 1.368(14) .
C617 H617 0.9500 .
C618 H618 0.9500 .
C620 N603 1.383(17) .
C620 C621 1.497(19) .
C620 H620 0.9500 .
C621 C622 1.380(19) .
C621 H621 0.9500 .
C622 C623 1.40(2) .
C622 H622 0.9500 .
C623 C624 1.390(19) .
C623 C631 1.404(9) .
C624 C625 1.40(2) .
C624 H624 0.9500 .
C625 C626 1.385(19) .
C625 H625 0.9500 .
C626 C630 1.414(19) .
C626 C627 1.424(19) .
C627 C628 1.382(18) .
C627 H627 0.9500 .
C628 C629 1.357(17) .
C628 H628 0.9500 .
C629 N604 1.356(17) .
C629 C632 1.430(9) .
C630 C631 1.403(18) .
C630 N604 1.490(16) .
C631 N603 1.356(17) .
C632 N605 1.279(16) .
C632 H632 0.9500 .
C633 C634 1.378(16) .
C633 N605 1.383(15) .
C633 C638 1.419(16) .
C634 C635 1.378(15) .
C634 H634 0.9500 .
C635 C636 1.416(15) .
C635 H635 0.9500 .
C636 C637 1.426(15) .
C636 C685 1.483(15) .
C637 C638 1.345(15) .
C637 H637 0.9500 .
C638 H638 0.9500 .
C640 N606 1.332(16) .
C640 C641 1.502(19) .
C640 H640 0.9500 .
C641 C642 1.403(19) .
C641 H641 0.9500 .
C642 C643 1.382(19) .
C642 H642 0.9500 .
C643 C644 1.346(19) .
C643 C651 1.412(9) .
C644 C645 1.361(19) .
C644 H644 0.9500 .
C645 C646 1.507(19) .
C645 H645 0.9500 .
C646 C647 1.344(18) .
C646 C650 1.388(18) .
C647 C648 1.399(17) .
C647 H647 0.9500 .
C648 C649 1.423(17) .
C648 H648 0.9500 .
C649 N607 1.341(16) .
C649 C652 1.507(16) .
C650 C651 1.355(18) .
C650 N607 1.417(16) .
C651 N606 1.326(17) .
C652 N608 1.344(14) .
C652 H652 0.9500 .
C653 C658 1.388(14) .
C653 C654 1.397(14) .
C653 N608 1.415(14) .
C654 C655 1.374(14) .
C654 H654 0.9500 .
C655 C656 1.402(14) .
C655 H655 0.9500 .
C656 C657 1.368(14) .
C656 C690 1.504(14) .
C657 C658 1.382(14) .
C657 H657 0.9500 .
C658 H658 0.9500 .
C660 N609 1.338(9) .
C660 C661 1.415(9) .
C660 H660 0.9500 .
C661 C662 1.375(10) .
C661 H661 0.9500 .
C662 C663 1.415(10) .
C662 H662 0.9500 .
C663 C671 1.423(9) .
C663 C664 1.431(10) .
C664 C665 1.367(10) .
C664 H664 0.9500 .
C665 C666 1.459(10) .
C665 H665 0.9500 .
C666 C670 1.401(9) .
C666 C667 1.404(10) .
C667 C668 1.385(9) .
C667 H667 0.9500 .
C668 C669 1.436(9) .
C668 H668 0.9500 .
C669 N610 1.327(9) .
C669 C672 1.475(17) .
C670 N610 1.371(9) .
C670 C671 1.417(9) .
C671 N609 1.355(9) .
C672 N611 1.314(15) .
C672 H672 0.9500 .
C673 C678 1.388(15) .
C673 C674 1.418(15) .
C673 N611 1.469(15) .
C674 C675 1.380(15) .
C674 H674 0.9500 .
C675 C676 1.408(15) .
C675 H675 0.9500 .
C676 C677 1.404(15) .
C676 C695 1.518(14) .
C677 C678 1.362(14) .
C677 H677 0.9500 .
C678 H678 0.9500 .
C680 C681 1.374(14) .
C680 C699 1.407(14) .
C681 N612 1.370(14) .
C681 C682 1.440(15) .
C682 C683 1.384(15) .
C682 H682 0.9500 .
C683 C684 1.476(15) .
C683 H683 0.9500 .
C684 N612 1.384(14) .
C684 C685 1.395(14) .
C685 C686 1.419(14) .
C686 N613 1.366(13) .
C686 C687 1.420(15) .
C687 C688 1.366(14) .
C687 H687 0.9500 .
C688 C689 1.412(14) .
C688 H688 0.9500 .
C689 N613 1.371(13) .
C689 C690 1.412(14) .
C690 C691 1.383(14) .
C691 N614 1.415(13) .
C691 C692 1.444(14) .
C692 C693 1.344(14) .
C692 H692 0.9500 .
C693 C694 1.459(14) .
C693 H693 0.9500 .
C694 N614 1.349(13) .
C694 C695 1.384(14) .
C695 C696 1.438(14) .
C696 N615 1.379(13) .
C696 C697 1.446(15) .
C697 C698 1.332(14) .
C697 H697 0.9500 .
C698 C699 1.414(15) .
C698 H698 0.9500 .
C699 N615 1.380(13) .
N612 H61A 0.8800 .
N614 H61B 0.8800 .
B100 F103 1.319(11) .
B100 F101 1.320(11) .
B100 F102 1.321(11) .
B100 F104 1.321(11) .
B200 F202 1.316(11) .
B200 F203 1.317(11) .
B200 F204 1.321(11) .
B200 F201 1.325(11) .
B300 F303 1.322(11) .
B300 F302 1.323(11) .
B300 F301 1.323(11) .
B300 F304 1.324(11) .
B400 F403 1.320(11) .
B400 F401 1.320(11) .
B400 F404 1.321(11) .
B400 F402 1.323(11) .
B600 F601 1.320(11) .
B600 F603 1.324(11) .
B600 F602 1.326(11) .
B600 F604 1.326(11) .
B700 F701 1.319(11) .
B700 F703 1.321(11) .
B700 F702 1.320(11) .
B700 F704 1.325(11) .
B800 F804 1.317(11) .
B800 F803 1.318(11) .
B800 F802 1.319(11) .
B800 F801 1.326(11) .
B900 F902 1.318(11) .
B900 F901 1.321(11) .
B900 F903 1.323(11) .
B900 F904 1.326(11) .
B110 F111 1.317(11) .
B110 F112 1.319(11) .
B110 F113 1.320(11) .
B110 F114 1.323(11) .
B120 F124 1.325(10) .
B120 F122 1.329(11) .
B120 F121 1.332(11) .
B120 F123 1.332(10) .
B140 F144 1.322(11) .
B140 F143 1.323(11) .
B140 F141 1.325(11) .
B140 F142 1.325(11) .
B150 F151 1.317(11) .
B150 F152 1.318(11) .
B150 F154 1.319(11) .
B150 F153 1.320(11) .
B160 F161 1.316(11) .
B160 F162 1.316(11) .
B160 F163 1.320(11) .
B160 F164 1.328(11) .
B170 F174 1.318(11) .
B170 F171 1.318(11) .
B170 F173 1.322(11) .
B170 F172 1.323(11) .
N10 C11 1.169(15) .
C10 C11 1.455(15) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
N12 C13 1.191(19) .
C12 C13 1.500(19) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
N14 C15 1.187(18) .
C14 C15 1.493(18) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
N18 C19 1.156(16) .
C18 C19 1.467(17) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.001 -0.006 46928 9975 ' '
