#------------------------------------------------------------------------------
#$Date: 2020-06-04 04:07:42 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252608 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134908.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_4134908
loop_
_publ_author_name
'Zhang, Dawei'
'Ronson, Tanya K.'
'Xu, Lin'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Transformation Network Culminating in a Heteroleptic
 Cd₆L₆L'₂ Twisted Trigonal Prism.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9152
_journal_page_last               9157
_journal_paper_doi               10.1021/jacs.0c03798
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety
;
'C228 H156 N36 O12 Cd4, 8(C F3 S O3), 5.25(C2 H3 N), 
 [+ solvent]'
;
_chemical_formula_sum            'C246.5 H171.75 Cd4 F24 N41.25 O36 S8'
_chemical_formula_weight         5449.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90.316(2)
_cell_angle_beta                 93.473(2)
_cell_angle_gamma                99.963(2)
_cell_formula_units_Z            4
_cell_length_a                   22.9361(15)
_cell_length_b                   23.5657(15)
_cell_length_c                   48.429(3)
_cell_measurement_reflns_used    9069
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      100.974
_cell_measurement_theta_min      4.968
_cell_volume                     25731(3)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            135883
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        50.590
_diffrn_reflns_theta_max         50.590
_diffrn_reflns_theta_min         2.213
_exptl_absorpt_coefficient_mu    4.012
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       plate
_exptl_crystal_F_000             11054
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6946
_refine_ls_number_reflns         53667
_refine_ls_number_restraints     19588
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1501P)²+132.7472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2524
_refine_ls_wR_factor_ref         0.2837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36504
_reflns_number_total             53667
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03798_si_002.cif
_cod_data_source_block           jnb220_sq
_cod_depositor_comments
'Adding full bibliography for 4134907--4134909.cif.'
_cod_original_cell_volume        25730(3)
_cod_original_formula_sum        'C246.50 H171.75 Cd4 F24 N41.25 O36 S8'
_cod_database_code               4134908
_shelx_shelxl_version_number     2016/6
_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   0.369
_shelx_estimated_absorpt_t_max   0.740
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.07930(5) 0.25053(4) 0.96280(2) 0.1019(3) Uani 1 1 d . . . . .
Cd2 Cd 0.44538(4) 0.08730(4) 0.88485(2) 0.0847(3) Uani 1 1 d . . . . .
Cd3 Cd 0.37306(4) 0.65625(4) 0.85236(2) 0.0945(3) Uani 1 1 d . . . . .
Cd4 Cd 0.02608(4) 0.27513(3) 0.68863(2) 0.0764(3) Uani 1 1 d . . . . .
Cd5 Cd 0.53710(3) 0.37100(4) 0.62032(2) 0.0818(3) Uani 1 1 d . . . . .
Cd6 Cd 1.00589(4) 0.77674(4) 0.53194(2) 0.0846(3) Uani 1 1 d . . . . .
Cd7 Cd 0.88254(3) 0.77738(4) 0.80865(2) 0.0824(3) Uani 1 1 d . . . . .
Cd8 Cd 0.48263(4) 0.94561(4) 0.61038(2) 0.0884(3) Uani 1 1 d . . . . .
O1 O 0.2241(4) 0.2469(3) 0.95284(17) 0.098(2) Uani 1 1 d D U . . .
O2 O 0.2289(4) 0.4482(3) 0.94075(19) 0.121(3) Uani 1 1 d D U . . .
O3 O 0.3817(5) 0.3627(4) 0.9070(3) 0.162(4) Uani 1 1 d D U . . .
N1 N -0.1399(5) 0.1600(5) 0.9596(2) 0.114(3) Uani 1 1 d D U . . .
N2 N -0.0224(4) 0.1802(4) 0.9512(2) 0.094(3) Uani 1 1 d D U . . .
N3 N 0.0001(4) 0.0710(3) 0.91924(16) 0.103(3) Uani 1 1 d D U . . .
N4 N 0.2810(4) 0.6393(3) 0.87366(17) 0.072(2) Uani 1 1 d D U . . .
N5 N 0.3231(4) 0.7326(4) 0.8433(2) 0.087(3) Uani 1 1 d D U . . .
N6 N 0.1491(4) 0.6398(4) 0.8786(2) 0.090(3) Uani 1 1 d D U . . .
N7 N 0.4827(4) 0.1806(4) 0.87135(19) 0.084(2) Uani 1 1 d D U . . .
N8 N 0.5224(4) 0.0869(4) 0.8552(3) 0.141(4) Uani 1 1 d D U . . .
N9 N 0.5939(6) 0.2794(6) 0.8594(2) 0.214(8) Uani 1 1 d D U . . .
C1 C -0.1978(6) 0.1516(7) 0.9606(4) 0.143(5) Uani 1 1 d D U . . .
H1 H -0.215884 0.182632 0.966464 0.172 Uiso 1 1 calc R U . . .
C2 C -0.2334(7) 0.0998(7) 0.9536(4) 0.156(6) Uani 1 1 d D U . . .
H2 H -0.275016 0.095342 0.955208 0.187 Uiso 1 1 calc R U . . .
C3 C -0.2092(6) 0.0543(7) 0.9443(4) 0.156(6) Uani 1 1 d D U . . .
H3 H -0.233199 0.018287 0.939200 0.187 Uiso 1 1 calc R U . . .
C4 C -0.1484(5) 0.0632(6) 0.9426(3) 0.132(5) Uani 1 1 d D U . . .
H4 H -0.129926 0.033420 0.935719 0.158 Uiso 1 1 calc R U . . .
C5 C -0.1145(5) 0.1154(5) 0.9509(3) 0.109(4) Uani 1 1 d D U . . .
C6 C -0.0490(5) 0.1281(5) 0.9490(2) 0.094(3) Uani 1 1 d D U . . .
C7 C -0.0205(4) 0.0774(4) 0.94419(17) 0.107(4) Uani 1 1 d D U . . .
C8 C -0.0172(6) 0.0390(5) 0.96539(17) 0.183(7) Uani 1 1 d D U . . .
H8 H -0.032093 0.045229 0.982837 0.220 Uiso 1 1 calc R U . . .
C9 C 0.0081(8) -0.0086(5) 0.9605(2) 0.216(8) Uani 1 1 d D U . . .
H9 H 0.010118 -0.036399 0.974520 0.259 Uiso 1 1 calc R U . . .
C10 C 0.0305(7) -0.0159(5) 0.9352(3) 0.178(7) Uani 1 1 d D U . . .
H10 H 0.049115 -0.048003 0.931677 0.213 Uiso 1 1 calc R U . . .
C11 C 0.0255(5) 0.0246(4) 0.91486(19) 0.114(4) Uani 1 1 d D U . . .
H11 H 0.040422 0.019428 0.897319 0.137 Uiso 1 1 calc R U . . .
C12 C 0.0408(5) 0.1943(5) 0.9511(2) 0.086(3) Uani 1 1 d D U . . .
C13 C 0.0761(5) 0.1912(7) 0.9745(2) 0.118(4) Uani 1 1 d D U . . .
H13 H 0.058751 0.176479 0.990933 0.141 Uiso 1 1 calc R U . . .
C14 C 0.1362(5) 0.2090(6) 0.9748(3) 0.117(4) Uani 1 1 d D U . . .
H14 H 0.160058 0.206183 0.991290 0.141 Uiso 1 1 calc R U . . .
C15 C 0.1621(5) 0.2310(5) 0.9515(2) 0.089(3) Uani 1 1 d D U . . .
C16 C 0.1270(5) 0.2343(4) 0.9283(2) 0.087(3) Uani 1 1 d D U . . .
H16 H 0.144575 0.248800 0.911887 0.104 Uiso 1 1 calc R U . . .
C17 C 0.0663(5) 0.2171(5) 0.9278(2) 0.088(3) Uani 1 1 d D U . . .
H17 H 0.042340 0.221107 0.911516 0.106 Uiso 1 1 calc R U . . .
C18 C 0.2486(5) 0.3002(4) 0.9423(2) 0.081(3) Uani 1 1 d D U . . .
C19 C 0.2238(5) 0.3488(4) 0.9456(2) 0.091(3) Uani 1 1 d D U . . .
H19 H 0.188035 0.347430 0.954654 0.109 Uiso 1 1 calc R U . . .
C20 C 0.2530(5) 0.3995(4) 0.9353(2) 0.089(3) Uani 1 1 d D U . . .
C21 C 0.3055(5) 0.4037(4) 0.9228(2) 0.093(3) Uani 1 1 d D U . . .
H21 H 0.325111 0.439535 0.916292 0.112 Uiso 1 1 calc R U . . .
C22 C 0.3288(5) 0.3542(4) 0.9200(3) 0.104(4) Uani 1 1 d D U . . .
C23 C 0.3014(5) 0.3022(4) 0.9295(3) 0.097(4) Uani 1 1 d D U . . .
H23 H 0.318072 0.268417 0.927286 0.116 Uiso 1 1 calc R U . . .
C24 C 0.2438(6) 0.4953(4) 0.9235(2) 0.098(3) Uani 1 1 d D U . . .
C25 C 0.2247(5) 0.4919(4) 0.8959(2) 0.091(3) Uani 1 1 d D U . . .
H25 H 0.202956 0.456846 0.888147 0.110 Uiso 1 1 calc R U . . .
C26 C 0.2371(5) 0.5393(4) 0.8798(2) 0.080(3) Uani 1 1 d D U . . .
H26 H 0.226023 0.536528 0.860543 0.096 Uiso 1 1 calc R U . . .
C27 C 0.2654(5) 0.5906(4) 0.8911(2) 0.074(3) Uani 1 1 d D U . . .
C28 C 0.2834(6) 0.5938(4) 0.9187(2) 0.095(3) Uani 1 1 d D U . . .
H28 H 0.303396 0.629425 0.926594 0.114 Uiso 1 1 calc R U . . .
C29 C 0.2732(6) 0.5466(4) 0.9351(3) 0.105(4) Uani 1 1 d D U . . .
H29 H 0.286070 0.549102 0.954107 0.126 Uiso 1 1 calc R U . . .
C30 C 0.2505(4) 0.6793(4) 0.8724(2) 0.069(2) Uani 1 1 d D U . . .
C31 C 0.2688(4) 0.7291(4) 0.8538(2) 0.073(2) Uani 1 1 d D U . . .
C32 C 0.2321(5) 0.7677(4) 0.8470(2) 0.083(3) Uani 1 1 d D U . . .
H32 H 0.195464 0.765747 0.855388 0.099 Uiso 1 1 calc R U . . .
C33 C 0.2487(6) 0.8094(5) 0.8278(2) 0.095(3) Uani 1 1 d D U . . .
H33 H 0.223388 0.835859 0.822574 0.114 Uiso 1 1 calc R U . . .
C34 C 0.3022(6) 0.8121(5) 0.8165(3) 0.108(4) Uani 1 1 d D U . . .
H34 H 0.314289 0.840205 0.803028 0.129 Uiso 1 1 calc R U . . .
C35 C 0.3390(6) 0.7731(5) 0.8249(3) 0.102(3) Uani 1 1 d D U . . .
H35 H 0.376468 0.775593 0.817235 0.123 Uiso 1 1 calc R U . . .
C36 C 0.1960(4) 0.6779(4) 0.8879(2) 0.071(2) Uani 1 1 d D U . . .
C37 C 0.1968(5) 0.7142(5) 0.9105(2) 0.096(3) Uani 1 1 d D U . . .
H37 H 0.231508 0.740881 0.916178 0.116 Uiso 1 1 calc R U . . .
C38 C 0.1462(6) 0.7107(6) 0.9243(3) 0.111(4) Uani 1 1 d D U . . .
H38 H 0.145172 0.735053 0.939905 0.133 Uiso 1 1 calc R U . . .
C39 C 0.0974(6) 0.6721(6) 0.9157(3) 0.113(4) Uani 1 1 d D U . . .
H39 H 0.061823 0.669724 0.924970 0.136 Uiso 1 1 calc R U . . .
C40 C 0.0999(5) 0.6364(5) 0.8933(3) 0.099(4) Uani 1 1 d D U . . .
H40 H 0.066016 0.608414 0.887859 0.119 Uiso 1 1 calc R U . . .
C41 C 0.4042(6) 0.3148(5) 0.8984(3) 0.119(4) Uani 1 1 d D U . . .
C42 C 0.3911(6) 0.2938(5) 0.8720(3) 0.126(4) Uani 1 1 d D U . . .
H42 H 0.363874 0.309528 0.860091 0.151 Uiso 1 1 calc R U . . .
C43 C 0.4172(5) 0.2501(5) 0.8629(3) 0.105(4) Uani 1 1 d D U . . .
H43 H 0.407565 0.234730 0.844652 0.127 Uiso 1 1 calc R U . . .
C44 C 0.4576(5) 0.2284(4) 0.8800(2) 0.081(3) Uani 1 1 d D U . . .
C45 C 0.4685(6) 0.2482(6) 0.9069(3) 0.114(4) Uani 1 1 d D U . . .
H45 H 0.494176 0.231150 0.919157 0.137 Uiso 1 1 calc R U . . .
C46 C 0.4425(7) 0.2924(6) 0.9161(3) 0.123(4) Uani 1 1 d D U . . .
H46 H 0.451092 0.307088 0.934496 0.147 Uiso 1 1 calc R U . . .
C47 C 0.5248(5) 0.1882(4) 0.8546(2) 0.099(3) Uani 1 1 d D U . . .
C48 C 0.5489(6) 0.1376(4) 0.8454(3) 0.141(5) Uani 1 1 d D U . . .
C49 C 0.5947(7) 0.1429(5) 0.8278(4) 0.201(8) Uani 1 1 d D U . . .
H49 H 0.613446 0.179660 0.822101 0.242 Uiso 1 1 calc R U . . .
C50 C 0.6123(9) 0.0934(6) 0.8188(5) 0.252(10) Uani 1 1 d D U . . .
H50 H 0.641852 0.095408 0.805780 0.302 Uiso 1 1 calc R U . . .
C51 C 0.5866(10) 0.0409(5) 0.8289(5) 0.263(10) Uani 1 1 d D U . . .
H51 H 0.600049 0.006574 0.823790 0.315 Uiso 1 1 calc R U . . .
C52 C 0.5408(7) 0.0390(4) 0.8466(4) 0.205(8) Uani 1 1 d D U . . .
H52 H 0.521764 0.002665 0.852748 0.247 Uiso 1 1 calc R U . . .
C53 C 0.5525(5) 0.2443(4) 0.8437(3) 0.140(5) Uani 1 1 d D U . . .
C54 C 0.5340(5) 0.2567(6) 0.8171(3) 0.222(9) Uani 1 1 d D U . . .
H54 H 0.504261 0.230662 0.806744 0.266 Uiso 1 1 calc R U . . .
C55 C 0.5600(8) 0.3078(7) 0.8059(3) 0.273(11) Uani 1 1 d D U . . .
H55 H 0.549247 0.317045 0.787478 0.328 Uiso 1 1 calc R U . . .
C56 C 0.6017(8) 0.3454(6) 0.8218(4) 0.275(12) Uani 1 1 d D U . . .
H56 H 0.618328 0.381805 0.814846 0.330 Uiso 1 1 calc R U . . .
C57 C 0.6189(7) 0.3293(6) 0.8482(3) 0.255(11) Uani 1 1 d D U . . .
H57 H 0.649356 0.354285 0.858678 0.306 Uiso 1 1 calc R U . . .
O4 O 0.3287(4) 0.2240(3) 0.76664(17) 0.115(3) Uani 1 1 d D U . . .
O5 O 0.4414(3) 0.3906(3) 0.81307(14) 0.0775(19) Uani 1 1 d D U . . .
O6 O 0.3084(3) 0.4103(3) 0.73556(15) 0.086(2) Uani 1 1 d D U . . .
N10 N 0.3988(4) -0.0054(4) 0.88820(19) 0.092(3) Uani 1 1 d D U . . .
N11 N 0.3715(3) 0.0673(3) 0.84759(16) 0.066(2) Uani 1 1 d D U . . .
N12 N 0.3118(5) -0.0312(5) 0.8023(2) 0.114(3) Uani 1 1 d D U . . .
N13 N 0.4145(4) 0.5827(4) 0.87538(19) 0.089(3) Uani 1 1 d D U . . .
N14 N 0.4198(5) 0.6931(5) 0.8931(2) 0.172(6) Uani 1 1 d D U . . .
N15 N 0.4519(6) 0.5085(7) 0.9193(3) 0.168(5) Uani 1 1 d D U . . .
N16 N 0.0672(3) 0.3703(3) 0.70363(16) 0.065(2) Uani 1 1 d D U . . .
N17 N -0.0449(4) 0.3354(4) 0.68339(19) 0.082(2) Uani 1 1 d D U . . .
N18 N 0.0324(4) 0.4942(4) 0.72749(17) 0.081(2) Uani 1 1 d D U . . .
C58 C 0.4076(7) -0.0401(6) 0.9089(3) 0.138(6) Uani 1 1 d D U . . .
H58 H 0.439753 -0.028006 0.922120 0.165 Uiso 1 1 calc R U . . .
C59 C 0.3726(9) -0.0925(7) 0.9122(4) 0.178(8) Uani 1 1 d D U . . .
H59 H 0.379998 -0.115656 0.927582 0.213 Uiso 1 1 calc R U . . .
C60 C 0.3268(9) -0.1111(6) 0.8932(3) 0.171(7) Uani 1 1 d D U . . .
H60 H 0.302752 -0.147811 0.894835 0.206 Uiso 1 1 calc R U . . .
C61 C 0.3161(7) -0.0762(5) 0.8717(3) 0.120(5) Uani 1 1 d D U . . .
H61 H 0.284092 -0.088111 0.858335 0.144 Uiso 1 1 calc R U . . .
C62 C 0.3525(5) -0.0235(4) 0.8696(2) 0.086(3) Uani 1 1 d D U . . .
C63 C 0.3412(4) 0.0165(4) 0.84705(18) 0.066(2) Uani 1 1 d D U . . .
C64 C 0.2955(4) -0.0063(4) 0.8248(2) 0.075(3) Uani 1 1 d D U . . .
C65 C 0.2393(5) -0.0017(6) 0.8288(3) 0.127(5) Uani 1 1 d D U . . .
H65 H 0.228064 0.013499 0.845487 0.152 Uiso 1 1 calc R U . . .
C66 C 0.1989(6) -0.0206(8) 0.8072(3) 0.171(7) Uani 1 1 d D U . . .
H66 H 0.159161 -0.014604 0.808300 0.205 Uiso 1 1 calc R U . . .
C67 C 0.2131(7) -0.0474(7) 0.7842(3) 0.151(6) Uani 1 1 d D U . . .
H67 H 0.183755 -0.061823 0.769960 0.181 Uiso 1 1 calc R U . . .
C68 C 0.2705(7) -0.0528(6) 0.7823(3) 0.127(5) Uani 1 1 d D U . . .
H68 H 0.281776 -0.071994 0.766730 0.153 Uiso 1 1 calc R U . . .
C69 C 0.3598(4) 0.1072(4) 0.82698(18) 0.059(2) Uani 1 1 d D U . . .
C70 C 0.3999(4) 0.1232(4) 0.8071(2) 0.072(3) Uani 1 1 d D U . . .
H70 H 0.434560 0.106168 0.806931 0.086 Uiso 1 1 calc R U . . .
C71 C 0.3908(5) 0.1629(4) 0.7876(2) 0.079(3) Uani 1 1 d D U . . .
H71 H 0.418526 0.173072 0.773944 0.095 Uiso 1 1 calc R U . . .
C72 C 0.3418(5) 0.1877(4) 0.7880(2) 0.078(3) Uani 1 1 d D U . . .
C73 C 0.3019(5) 0.1736(5) 0.8080(2) 0.083(3) Uani 1 1 d D U . . .
H73 H 0.267962 0.191627 0.808318 0.099 Uiso 1 1 calc R U . . .
C74 C 0.3110(4) 0.1338(4) 0.8275(2) 0.072(3) Uani 1 1 d D U . . .
H74 H 0.283569 0.124405 0.841384 0.087 Uiso 1 1 calc R U . . .
C75 C 0.3432(5) 0.2831(4) 0.7706(2) 0.083(3) Uani 1 1 d D U . . .
C76 C 0.3851(5) 0.3081(4) 0.7908(2) 0.080(3) Uani 1 1 d D U . . .
H76 H 0.404732 0.284970 0.803002 0.096 Uiso 1 1 calc R U . . .
C77 C 0.3975(4) 0.3674(4) 0.7930(2) 0.070(3) Uani 1 1 d D U . . .
C78 C 0.3727(4) 0.4017(4) 0.77441(19) 0.070(3) Uani 1 1 d D U . . .
H78 H 0.384168 0.442401 0.775073 0.085 Uiso 1 1 calc R U . . .
C79 C 0.3309(4) 0.3750(4) 0.7549(2) 0.070(3) Uani 1 1 d D U . . .
C80 C 0.3150(5) 0.3160(4) 0.7527(2) 0.075(3) Uani 1 1 d D U . . .
H80 H 0.285453 0.298604 0.739181 0.090 Uiso 1 1 calc R U . . .
C81 C 0.4321(4) 0.4379(4) 0.8282(2) 0.071(3) Uani 1 1 d D U . . .
C82 C 0.3779(4) 0.4441(4) 0.8373(2) 0.078(3) Uani 1 1 d D U . . .
H82 H 0.344358 0.414881 0.833185 0.093 Uiso 1 1 calc R U . . .
C83 C 0.3717(4) 0.4918(4) 0.8523(2) 0.079(3) Uani 1 1 d D U . . .
H83 H 0.333570 0.497395 0.857143 0.095 Uiso 1 1 calc R U . . .
C84 C 0.4210(4) 0.5315(4) 0.8601(2) 0.074(3) Uani 1 1 d D U . . .
C85 C 0.4756(4) 0.5258(4) 0.8509(2) 0.074(3) Uani 1 1 d D U . . .
H85 H 0.509119 0.554762 0.855394 0.088 Uiso 1 1 calc R U . . .
C86 C 0.4816(4) 0.4785(4) 0.8354(2) 0.071(3) Uani 1 1 d D U . . .
H86 H 0.519449 0.473803 0.829688 0.085 Uiso 1 1 calc R U . . .
C87 C 0.4443(5) 0.5976(5) 0.8979(2) 0.112(4) Uani 1 1 d D U . . .
C88 C 0.4405(5) 0.6557(4) 0.9104(2) 0.162(6) Uani 1 1 d D U . . .
C89 C 0.4599(7) 0.6691(6) 0.9375(2) 0.241(9) Uani 1 1 d D U . . .
H89 H 0.474253 0.641419 0.949100 0.289 Uiso 1 1 calc R U . . .
C90 C 0.4581(8) 0.7235(7) 0.9474(3) 0.310(11) Uani 1 1 d D U . . .
H90 H 0.470841 0.733882 0.966044 0.372 Uiso 1 1 calc R U . . .
C91 C 0.4375(9) 0.7630(5) 0.9300(3) 0.322(12) Uani 1 1 d D U . . .
H91 H 0.436869 0.801034 0.936419 0.386 Uiso 1 1 calc R U . . .
C92 C 0.4177(8) 0.7460(5) 0.9030(3) 0.270(10) Uani 1 1 d D U . . .
H92 H 0.402149 0.772678 0.891289 0.324 Uiso 1 1 calc R U . . .
C93 C 0.4807(6) 0.5617(6) 0.9146(3) 0.131(4) Uani 1 1 d D U . . .
C94 C 0.5401(6) 0.5787(7) 0.9186(3) 0.135(5) Uani 1 1 d D U . . .
H94 H 0.558416 0.615448 0.912621 0.162 Uiso 1 1 calc R U . . .
C95 C 0.5733(7) 0.5428(9) 0.9314(4) 0.176(7) Uani 1 1 d D U . . .
H95 H 0.615194 0.553032 0.933865 0.212 Uiso 1 1 calc R U . . .
C96 C 0.5443(9) 0.4921(9) 0.9405(5) 0.216(9) Uani 1 1 d D U . . .
H96 H 0.565078 0.469215 0.952296 0.259 Uiso 1 1 calc R U . . .
C97 C 0.4854(8) 0.4731(8) 0.9329(4) 0.219(8) Uani 1 1 d D U . . .
H97 H 0.467550 0.434934 0.937157 0.262 Uiso 1 1 calc R U . . .
C98 C 0.2474(4) 0.4001(4) 0.72850(19) 0.064(2) Uani 1 1 d D U . . .
C99 C 0.2065(4) 0.3932(4) 0.7483(2) 0.070(3) Uani 1 1 d D U . . .
H99 H 0.219306 0.394234 0.767379 0.084 Uiso 1 1 calc R U . . .
C100 C 0.1472(4) 0.3847(4) 0.74053(18) 0.063(2) Uani 1 1 d D U . . .
H100 H 0.118626 0.379689 0.754132 0.075 Uiso 1 1 calc R U . . .
C101 C 0.1291(4) 0.3835(4) 0.71284(18) 0.061(2) Uani 1 1 d D U . . .
C102 C 0.1705(4) 0.3939(4) 0.6935(2) 0.068(3) Uani 1 1 d D U . . .
H102 H 0.157923 0.394936 0.674480 0.082 Uiso 1 1 calc R U . . .
C103 C 0.2299(4) 0.4028(5) 0.7013(2) 0.073(3) Uani 1 1 d D U . . .
H103 H 0.258544 0.410637 0.687775 0.088 Uiso 1 1 calc R U . . .
C104 C 0.0354(4) 0.4096(4) 0.70061(19) 0.061(2) Uani 1 1 d D U . . .
C105 C -0.0284(4) 0.3913(4) 0.6911(2) 0.072(3) Uani 1 1 d D U . . .
C106 C -0.0680(4) 0.4286(5) 0.6892(3) 0.088(3) Uani 1 1 d D U . . .
H106 H -0.055507 0.468091 0.694234 0.105 Uiso 1 1 calc R U . . .
C107 C -0.1267(5) 0.4087(5) 0.6801(3) 0.107(4) Uani 1 1 d D U . . .
H107 H -0.154572 0.434171 0.678514 0.129 Uiso 1 1 calc R U . . .
C108 C -0.1431(5) 0.3520(5) 0.6734(3) 0.114(4) Uani 1 1 d D U . . .
H108 H -0.183123 0.336886 0.667674 0.137 Uiso 1 1 calc R U . . .
C109 C -0.1011(5) 0.3164(5) 0.6749(3) 0.107(4) Uani 1 1 d D U . . .
H109 H -0.112781 0.276974 0.669673 0.128 Uiso 1 1 calc R U . . .
C110 C 0.0573(4) 0.4717(4) 0.7063(2) 0.070(2) Uani 1 1 d D U . . .
C111 C 0.0993(5) 0.5041(4) 0.6912(2) 0.087(3) Uani 1 1 d D U . . .
H111 H 0.113219 0.487637 0.675427 0.105 Uiso 1 1 calc R U . . .
C112 C 0.1214(5) 0.5608(4) 0.6989(3) 0.102(4) Uani 1 1 d D U . . .
H112 H 0.152245 0.583185 0.689470 0.122 Uiso 1 1 calc R U . . .
C113 C 0.0973(6) 0.5833(5) 0.7206(3) 0.106(4) Uani 1 1 d D U . . .
H113 H 0.111087 0.622116 0.726409 0.127 Uiso 1 1 calc R U . . .
C114 C 0.0532(6) 0.5500(5) 0.7341(3) 0.100(4) Uani 1 1 d D U . . .
H114 H 0.036527 0.567024 0.748907 0.120 Uiso 1 1 calc R U . . .
O7 O 0.0568(4) 0.4893(3) 0.88697(14) 0.108(3) Uani 1 1 d D U . . .
O8 O -0.0559(3) 0.3801(3) 0.81209(15) 0.088(2) Uani 1 1 d D U . . .
O9 O 0.0915(3) 0.5425(3) 0.79455(13) 0.0716(18) Uani 1 1 d D U . . .
N19 N -0.0403(5) 0.2516(4) 1.0080(2) 0.101(3) Uani 1 1 d D U . . .
N20 N -0.0012(5) 0.3307(4) 0.96983(19) 0.095(3) Uani 1 1 d D U . . .
N21 N 0.1299(5) 0.3764(5) 0.9959(3) 0.135(4) Uani 1 1 d D U . . .
N22 N -0.0244(4) 0.2328(3) 0.72612(17) 0.075(2) Uani 1 1 d D U . . .
N23 N -0.0230(5) 0.1821(4) 0.67611(19) 0.099(3) Uani 1 1 d D U . . .
N24 N -0.0558(5) 0.1228(6) 0.7627(3) 0.166(6) Uani 1 1 d D U . . .
N25 N 0.3363(3) 0.6166(3) 0.80855(18) 0.075(2) Uani 1 1 d D U . . .
N26 N 0.4498(4) 0.6588(4) 0.8232(2) 0.096(3) Uani 1 1 d D U . . .
N27 N 0.3767(5) 0.5540(4) 0.7509(2) 0.096(3) Uani 1 1 d D U . . .
C115 C -0.0589(6) 0.2111(6) 1.0263(3) 0.112(4) Uani 1 1 d D U . . .
H115 H -0.092876 0.182672 1.021555 0.135 Uiso 1 1 calc R U . . .
C116 C -0.0298(6) 0.2100(6) 1.0516(3) 0.120(4) Uani 1 1 d D U . . .
H116 H -0.042665 0.180230 1.064183 0.144 Uiso 1 1 calc R U . . .
C117 C 0.0181(7) 0.2519(6) 1.0591(3) 0.119(4) Uani 1 1 d D U . . .
H117 H 0.037964 0.251845 1.076849 0.143 Uiso 1 1 calc R U . . .
C118 C 0.0370(5) 0.2938(5) 1.0405(2) 0.104(3) Uani 1 1 d D U . . .
H118 H 0.070453 0.322868 1.045204 0.124 Uiso 1 1 calc R U . . .
C119 C 0.0068(5) 0.2931(5) 1.0150(2) 0.099(3) Uani 1 1 d D U . . .
C120 C 0.0260(5) 0.3368(4) 0.9938(2) 0.092(3) Uani 1 1 d D U . . .
C121 C 0.0761(5) 0.3844(5) 1.0014(3) 0.106(3) Uani 1 1 d D U . . .
C122 C 0.0682(8) 0.4327(6) 1.0152(4) 0.166(6) Uani 1 1 d D U . . .
H122 H 0.030050 0.437294 1.020410 0.199 Uiso 1 1 calc R U . . .
C123 C 0.1171(8) 0.4748(6) 1.0214(4) 0.182(7) Uani 1 1 d D U . . .
H123 H 0.111695 0.510104 1.029568 0.218 Uiso 1 1 calc R U . . .
C124 C 0.1726(8) 0.4674(6) 1.0161(4) 0.159(6) Uani 1 1 d D U . . .
H124 H 0.206740 0.495056 1.021519 0.191 Uiso 1 1 calc R U . . .
C125 C 0.1762(7) 0.4179(6) 1.0026(4) 0.149(6) Uani 1 1 d D U . . .
H125 H 0.214185 0.412175 0.997594 0.178 Uiso 1 1 calc R U . . .
C126 C 0.0138(6) 0.3710(5) 0.9483(2) 0.094(4) Uani 1 1 d D U . . .
C127 C 0.0599(6) 0.3657(5) 0.9323(2) 0.098(4) Uani 1 1 d D U . . .
H127 H 0.082613 0.336053 0.935623 0.117 Uiso 1 1 calc R U . . .
C128 C 0.0727(6) 0.4042(5) 0.9112(2) 0.099(4) Uani 1 1 d D U . . .
H128 H 0.104388 0.400908 0.899857 0.119 Uiso 1 1 calc R U . . .
C129 C 0.0402(6) 0.4470(5) 0.9064(2) 0.097(3) Uani 1 1 d D U . . .
C130 C -0.0062(7) 0.4520(6) 0.9221(3) 0.121(5) Uani 1 1 d D U . . .
H130 H -0.028837 0.481697 0.918726 0.145 Uiso 1 1 calc R U . . .
C131 C -0.0196(6) 0.4130(5) 0.9429(2) 0.114(5) Uani 1 1 d D U . . .
H131 H -0.052523 0.415280 0.953584 0.137 Uiso 1 1 calc R U . . .
C132 C 0.0445(5) 0.4763(4) 0.85920(18) 0.083(3) Uani 1 1 d D U . . .
C133 C 0.0015(5) 0.4315(4) 0.84921(19) 0.085(3) Uani 1 1 d D U . . .
H133 H -0.019952 0.405973 0.861607 0.102 Uiso 1 1 calc R U . . .
C134 C -0.0101(4) 0.4242(4) 0.82118(19) 0.073(3) Uani 1 1 d D U . . .
C135 C 0.0212(4) 0.4600(4) 0.80285(19) 0.069(3) Uani 1 1 d D U . . .
H135 H 0.013166 0.454649 0.783446 0.082 Uiso 1 1 calc R U . . .
C136 C 0.0643(4) 0.5038(4) 0.81343(18) 0.065(2) Uani 1 1 d D U . . .
C137 C 0.0778(4) 0.5127(4) 0.84153(17) 0.067(3) Uani 1 1 d D U . . .
H137 H 0.108574 0.542597 0.848395 0.080 Uiso 1 1 calc R U . . .
C138 C -0.0453(4) 0.3440(4) 0.7909(2) 0.072(3) Uani 1 1 d D U . . .
C139 C 0.0076(4) 0.3241(4) 0.7894(2) 0.079(3) Uani 1 1 d D U . . .
H139 H 0.039367 0.335758 0.802912 0.095 Uiso 1 1 calc R U . . .
C140 C 0.0137(4) 0.2871(4) 0.7680(2) 0.076(3) Uani 1 1 d D U . . .
H140 H 0.050464 0.274397 0.766391 0.091 Uiso 1 1 calc R U . . .
C141 C -0.0324(4) 0.2685(4) 0.74912(19) 0.067(2) Uani 1 1 d D U . . .
C142 C -0.0848(4) 0.2890(4) 0.7511(2) 0.087(3) Uani 1 1 d D U . . .
H142 H -0.116731 0.276856 0.737766 0.104 Uiso 1 1 calc R U . . .
C143 C -0.0916(5) 0.3266(4) 0.7717(2) 0.082(3) Uani 1 1 d D U . . .
H143 H -0.127892 0.340410 0.772816 0.098 Uiso 1 1 calc R U . . .
C144 C -0.0546(5) 0.1820(4) 0.7230(2) 0.080(3) Uani 1 1 d D U . . .
C145 C -0.0503(6) 0.1505(4) 0.6966(2) 0.098(3) Uani 1 1 d D U . . .
C146 C -0.0751(7) 0.0929(5) 0.6926(3) 0.122(5) Uani 1 1 d D U . . .
H146 H -0.095263 0.071984 0.706964 0.147 Uiso 1 1 calc R U . . .
C147 C -0.0702(9) 0.0663(6) 0.6676(3) 0.153(6) Uani 1 1 d D U . . .
H147 H -0.086884 0.026796 0.664587 0.183 Uiso 1 1 calc R U . . .
C148 C -0.0411(9) 0.0971(6) 0.6471(3) 0.159(7) Uani 1 1 d D U . . .
H148 H -0.036766 0.079316 0.629910 0.191 Uiso 1 1 calc R U . . .
C149 C -0.0179(6) 0.1553(5) 0.6522(2) 0.121(5) Uani 1 1 d D U . . .
H149 H 0.002331 0.176812 0.637991 0.145 Uiso 1 1 calc R U . . .
C150 C -0.0894(5) 0.1493(4) 0.7447(2) 0.090(3) Uani 1 1 d D U . . .
C151 C -0.1495(5) 0.1424(6) 0.7439(3) 0.117(4) Uani 1 1 d D U . . .
H151 H -0.170890 0.158919 0.729580 0.140 Uiso 1 1 calc R U . . .
C152 C -0.1788(7) 0.1107(8) 0.7645(4) 0.155(6) Uani 1 1 d D U . . .
H152 H -0.220857 0.104387 0.764124 0.186 Uiso 1 1 calc R U . . .
C153 C -0.1472(8) 0.0886(9) 0.7851(4) 0.168(7) Uani 1 1 d D U . . .
H153 H -0.166118 0.071007 0.800531 0.202 Uiso 1 1 calc R U . . .
C154 C -0.0864(8) 0.0924(9) 0.7829(4) 0.185(7) Uani 1 1 d D U . . .
H154 H -0.065066 0.073082 0.796188 0.222 Uiso 1 1 calc R U . . .
C155 C 0.1535(4) 0.5592(4) 0.7979(2) 0.061(2) Uani 1 1 d D U . . .
C156 C 0.1759(4) 0.6165(4) 0.7955(2) 0.065(2) Uani 1 1 d D U . . .
H156 H 0.149800 0.643090 0.791901 0.079 Uiso 1 1 calc R U . . .
C157 C 0.2363(4) 0.6358(4) 0.7984(2) 0.069(3) Uani 1 1 d D U . . .
H157 H 0.252206 0.675505 0.796556 0.083 Uiso 1 1 calc R U . . .
C158 C 0.2735(4) 0.5959(4) 0.8039(2) 0.069(3) Uani 1 1 d D U . . .
C159 C 0.2509(4) 0.5388(4) 0.8047(2) 0.070(3) Uani 1 1 d D U . . .
H159 H 0.276714 0.511601 0.807224 0.084 Uiso 1 1 calc R U . . .
C160 C 0.1898(4) 0.5201(4) 0.8018(2) 0.066(2) Uani 1 1 d D U . . .
H160 H 0.173800 0.480206 0.802638 0.079 Uiso 1 1 calc R U . . .
C161 C 0.3731(4) 0.6179(4) 0.7893(2) 0.075(2) Uani 1 1 d D U . . .
C162 C 0.4368(4) 0.6383(5) 0.7971(2) 0.083(3) Uani 1 1 d D U . . .
C163 C 0.4814(4) 0.6350(6) 0.7796(3) 0.102(4) Uani 1 1 d D U . . .
H163 H 0.471974 0.620282 0.761233 0.123 Uiso 1 1 calc R U . . .
C164 C 0.5391(5) 0.6530(7) 0.7887(3) 0.127(5) Uani 1 1 d D U . . .
H164 H 0.569950 0.651993 0.776571 0.153 Uiso 1 1 calc R U . . .
C165 C 0.5525(5) 0.6724(7) 0.8151(3) 0.126(5) Uani 1 1 d D U . . .
H165 H 0.592632 0.682798 0.821969 0.151 Uiso 1 1 calc R U . . .
C166 C 0.5067(5) 0.6769(6) 0.8320(3) 0.115(4) Uani 1 1 d D U . . .
H166 H 0.515767 0.692991 0.850131 0.139 Uiso 1 1 calc R U . . .
C167 C 0.3544(5) 0.5992(4) 0.7603(2) 0.080(3) Uani 1 1 d D U . . .
C168 C 0.3171(5) 0.6268(6) 0.7439(2) 0.103(3) Uani 1 1 d D U . . .
H168 H 0.304603 0.660450 0.750595 0.123 Uiso 1 1 calc R U . . .
C169 C 0.2982(6) 0.6059(6) 0.7179(3) 0.115(4) Uani 1 1 d D U . . .
H169 H 0.271009 0.623412 0.706787 0.138 Uiso 1 1 calc R U . . .
C170 C 0.3192(7) 0.5592(6) 0.7084(3) 0.126(4) Uani 1 1 d D U . . .
H170 H 0.306503 0.543440 0.690479 0.151 Uiso 1 1 calc R U . . .
C171 C 0.3589(7) 0.5354(5) 0.7249(3) 0.115(4) Uani 1 1 d D U . . .
H171 H 0.374719 0.504089 0.717671 0.138 Uiso 1 1 calc R U . . .
O10 O -0.0045(4) 0.1848(5) 0.83032(15) 0.132(4) Uani 1 1 d D U . . .
O11 O 0.1342(3) 0.0988(3) 0.88586(13) 0.079(2) Uani 1 1 d D U . . .
O12 O 0.1450(3) 0.1068(3) 0.78800(13) 0.0707(18) Uani 1 1 d D U . . .
N28 N -0.1560(5) 0.3031(5) 0.9644(2) 0.123(4) Uani 1 1 d D U . . .
N29 N -0.1099(4) 0.2722(4) 0.91741(18) 0.093(3) Uani 1 1 d D U . . .
N30 N -0.1514(8) 0.3813(6) 0.8803(3) 0.187(6) Uani 1 1 d D U . . .
N31 N 0.3742(3) 0.1094(4) 0.91669(18) 0.081(2) Uani 1 1 d D U . . .
N32 N 0.4896(4) 0.1027(6) 0.9281(2) 0.165(6) Uani 1 1 d D U . . .
N33 N 0.3500(9) 0.0600(8) 0.9800(3) 0.211(7) Uani 1 1 d D U . . .
N34 N 0.1160(4) 0.2382(3) 0.69449(15) 0.067(2) Uani 1 1 d D U . . .
N35 N 0.0802(4) 0.2939(4) 0.64945(17) 0.085(2) Uani 1 1 d D U . . .
N36 N 0.2446(4) 0.2290(4) 0.6940(2) 0.092(3) Uani 1 1 d D U . . .
C172 C -0.1779(8) 0.3179(8) 0.9876(3) 0.161(6) Uani 1 1 d D U . . .
H172 H -0.163774 0.304154 1.004688 0.193 Uiso 1 1 calc R U . . .
C173 C -0.2208(9) 0.3528(10) 0.9876(4) 0.184(7) Uani 1 1 d D U . . .
H173 H -0.238474 0.360021 1.004207 0.221 Uiso 1 1 calc R U . . .
C174 C -0.2372(9) 0.3766(9) 0.9633(3) 0.166(6) Uani 1 1 d D U . . .
H174 H -0.264021 0.403225 0.962945 0.199 Uiso 1 1 calc R U . . .
C175 C -0.2142(7) 0.3613(7) 0.9394(3) 0.141(5) Uani 1 1 d D U . . .
H175 H -0.226953 0.375659 0.922193 0.170 Uiso 1 1 calc R U . . .
C176 C -0.1729(6) 0.3255(6) 0.9402(2) 0.114(4) Uani 1 1 d D U . . .
C177 C -0.1480(5) 0.3059(5) 0.9147(2) 0.100(3) Uani 1 1 d D U . . .
C178 C -0.1693(6) 0.3264(6) 0.8877(2) 0.110(4) Uani 1 1 d D U . . .
C179 C -0.2090(8) 0.2902(6) 0.8720(4) 0.183(8) Uani 1 1 d D U . . .
H179 H -0.221935 0.251696 0.877493 0.220 Uiso 1 1 calc R U . . .
C180 C -0.2307(11) 0.3103(8) 0.8476(4) 0.222(9) Uani 1 1 d D U . . .
H180 H -0.260207 0.285726 0.836445 0.267 Uiso 1 1 calc R U . . .
C181 C -0.2108(11) 0.3646(9) 0.8390(4) 0.198(8) Uani 1 1 d D U . . .
H181 H -0.221572 0.376411 0.820926 0.238 Uiso 1 1 calc R U . . .
C182 C -0.1751(10) 0.4014(8) 0.8569(4) 0.192(8) Uani 1 1 d D U . . .
H182 H -0.166673 0.441377 0.853038 0.231 Uiso 1 1 calc R U . . .
C183 C -0.0842(4) 0.2501(4) 0.8946(2) 0.076(3) Uani 1 1 d D U . . .
C184 C -0.1013(5) 0.1938(5) 0.8861(2) 0.085(3) Uani 1 1 d D U . . .
H184 H -0.133130 0.170201 0.894403 0.103 Uiso 1 1 calc R U . . .
C185 C -0.0727(5) 0.1712(5) 0.8655(2) 0.099(3) Uani 1 1 d D U . . .
H185 H -0.083623 0.131831 0.860074 0.119 Uiso 1 1 calc R U . . .
C186 C -0.0284(5) 0.2065(5) 0.8532(2) 0.094(3) Uani 1 1 d D U . . .
C187 C -0.0119(6) 0.2629(6) 0.8610(2) 0.108(4) Uani 1 1 d D U . . .
H187 H 0.018859 0.286896 0.852171 0.129 Uiso 1 1 calc R U . . .
C188 C -0.0399(6) 0.2847(5) 0.8818(2) 0.105(4) Uani 1 1 d D U . . .
H188 H -0.028540 0.323992 0.887393 0.126 Uiso 1 1 calc R U . . .
C189 C 0.0440(5) 0.1575(5) 0.83407(19) 0.082(3) Uani 1 1 d D U . . .
C190 C 0.0651(4) 0.1410(5) 0.85924(19) 0.073(3) Uani 1 1 d D U . . .
H190 H 0.046082 0.146939 0.875639 0.088 Uiso 1 1 calc R U . . .
C191 C 0.1150(4) 0.1152(4) 0.86002(17) 0.064(2) Uani 1 1 d D U . . .
C192 C 0.1417(4) 0.1038(4) 0.83641(16) 0.058(2) Uani 1 1 d D U . . .
H192 H 0.175549 0.085481 0.837205 0.069 Uiso 1 1 calc R U . . .
C193 C 0.1174(4) 0.1199(4) 0.81160(17) 0.059(2) Uani 1 1 d D U . . .
C194 C 0.0681(4) 0.1453(5) 0.80997(18) 0.071(3) Uani 1 1 d D U . . .
H194 H 0.051012 0.154438 0.792556 0.085 Uiso 1 1 calc R U . . .
C195 C 0.1948(4) 0.1014(4) 0.89199(19) 0.063(2) Uani 1 1 d D U . . .
C196 C 0.2341(4) 0.1519(4) 0.8895(2) 0.074(3) Uani 1 1 d D U . . .
H196 H 0.220897 0.185098 0.882204 0.089 Uiso 1 1 calc R U . . .
C197 C 0.2928(4) 0.1538(4) 0.8978(2) 0.078(3) Uani 1 1 d D U . . .
H197 H 0.320235 0.188480 0.896045 0.094 Uiso 1 1 calc R U . . .
C198 C 0.3120(4) 0.1065(4) 0.90843(19) 0.067(2) Uani 1 1 d D U . . .
C199 C 0.2718(4) 0.0558(4) 0.9106(2) 0.082(3) Uani 1 1 d D U . . .
H199 H 0.285011 0.022651 0.917993 0.098 Uiso 1 1 calc R U . . .
C200 C 0.2136(4) 0.0531(4) 0.9022(3) 0.083(3) Uani 1 1 d D U . . .
H200 H 0.186316 0.017995 0.903335 0.100 Uiso 1 1 calc R U . . .
C201 C 0.3918(5) 0.1121(7) 0.9419(2) 0.118(4) Uani 1 1 d D U . . .
C202 C 0.4567(4) 0.1129(7) 0.9491(2) 0.180(7) Uani 1 1 d D U . . .
C203 C 0.4806(5) 0.1296(10) 0.9754(2) 0.264(10) Uani 1 1 d D U . . .
H203 H 0.455909 0.136273 0.989720 0.317 Uiso 1 1 calc R U . . .
C204 C 0.5411(6) 0.1362(11) 0.9803(3) 0.309(11) Uani 1 1 d D U . . .
H204 H 0.558935 0.147935 0.998063 0.371 Uiso 1 1 calc R U . . .
C205 C 0.5758(4) 0.1257(11) 0.9591(3) 0.294(11) Uani 1 1 d D U . . .
H205 H 0.617614 0.129545 0.962263 0.353 Uiso 1 1 calc R U . . .
C206 C 0.5487(4) 0.1095(9) 0.9332(3) 0.229(9) Uani 1 1 d D U . . .
H206 H 0.572602 0.102962 0.918530 0.275 Uiso 1 1 calc R U . . .
C207 C 0.3520(6) 0.1097(8) 0.9655(2) 0.150(5) Uani 1 1 d D U . . .
C208 C 0.3242(9) 0.1541(9) 0.9716(3) 0.213(8) Uani 1 1 d D U . . .
H208 H 0.328566 0.187933 0.960816 0.256 Uiso 1 1 calc R U . . .
C209 C 0.2891(11) 0.1487(12) 0.9944(5) 0.244(9) Uani 1 1 d D U . . .
H209 H 0.272520 0.180095 1.000922 0.293 Uiso 1 1 calc R U . . .
C210 C 0.2796(13) 0.0968(12) 1.0066(6) 0.274(11) Uani 1 1 d D U . . .
H210 H 0.248655 0.088544 1.018924 0.328 Uiso 1 1 calc R U . . .
C211 C 0.3138(12) 0.0553(11) 1.0017(4) 0.255(10) Uani 1 1 d D U . . .
H211 H 0.312226 0.023075 1.013467 0.306 Uiso 1 1 calc R U . . .
C212 C 0.1384(4) 0.1399(4) 0.76460(17) 0.058(2) Uani 1 1 d D U . . .
C213 C 0.1162(5) 0.1129(4) 0.74010(19) 0.071(3) Uani 1 1 d D U . . .
H213 H 0.104595 0.072235 0.739283 0.086 Uiso 1 1 calc R U . . .
C214 C 0.1109(5) 0.1446(4) 0.7169(2) 0.070(3) Uani 1 1 d D U . . .
H214 H 0.096320 0.125758 0.699827 0.085 Uiso 1 1 calc R U . . .
C215 C 0.1265(4) 0.2038(4) 0.71803(17) 0.058(2) Uani 1 1 d D U . . .
C216 C 0.1491(4) 0.2310(4) 0.74263(17) 0.062(2) Uani 1 1 d D U . . .
H216 H 0.159516 0.271800 0.743678 0.074 Uiso 1 1 calc R U . . .
C217 C 0.1562(4) 0.1985(4) 0.76556(19) 0.064(2) Uani 1 1 d D U . . .
H217 H 0.173776 0.216858 0.782307 0.077 Uiso 1 1 calc R U . . .
C218 C 0.1494(4) 0.2426(4) 0.67403(19) 0.072(2) Uani 1 1 d D U . . .
C219 C 0.1341(5) 0.2779(5) 0.6501(2) 0.081(3) Uani 1 1 d D U . . .
C220 C 0.1740(5) 0.2962(5) 0.6303(2) 0.098(3) Uani 1 1 d D U . . .
H220 H 0.211253 0.283666 0.630623 0.118 Uiso 1 1 calc R U . . .
C221 C 0.1588(6) 0.3328(6) 0.6100(3) 0.114(4) Uani 1 1 d D U . . .
H221 H 0.185223 0.345488 0.596067 0.137 Uiso 1 1 calc R U . . .
C222 C 0.1056(7) 0.3504(6) 0.6102(3) 0.119(4) Uani 1 1 d D U . . .
H222 H 0.095241 0.376982 0.596888 0.142 Uiso 1 1 calc R U . . .
C223 C 0.0667(6) 0.3299(5) 0.6297(2) 0.103(4) Uani 1 1 d D U . . .
H223 H 0.029091 0.341624 0.629256 0.124 Uiso 1 1 calc R U . . .
C224 C 0.2029(5) 0.2149(5) 0.6738(2) 0.086(3) Uani 1 1 d D U . . .
C225 C 0.2083(7) 0.1750(6) 0.6541(3) 0.140(5) Uani 1 1 d D U . . .
H225 H 0.178076 0.165553 0.639722 0.168 Uiso 1 1 calc R U . . .
C226 C 0.2570(8) 0.1481(8) 0.6549(4) 0.166(6) Uani 1 1 d D U . . .
H226 H 0.261398 0.120835 0.641028 0.199 Uiso 1 1 calc R U . . .
C227 C 0.2985(7) 0.1616(7) 0.6761(3) 0.137(5) Uani 1 1 d D U . . .
H227 H 0.331788 0.142607 0.677758 0.164 Uiso 1 1 calc R U . . .
C228 C 0.2919(6) 0.2024(6) 0.6947(3) 0.120(4) Uani 1 1 d D U . . .
H228 H 0.322185 0.212808 0.709025 0.144 Uiso 1 1 calc R U . . .
O13 O 0.9489(3) 0.6797(3) 0.67781(15) 0.101(3) Uani 1 1 d D U . . .
O14 O 0.8542(4) 0.5539(3) 0.60559(13) 0.099(3) Uani 1 1 d D U . . .
O15 O 0.7886(3) 0.5296(3) 0.69700(13) 0.079(2) Uani 1 1 d D U . . .
N37 N 0.9258(4) 0.8729(3) 0.81851(17) 0.090(3) Uani 1 1 d D U . . .
N38 N 0.9380(3) 0.8162(3) 0.77111(17) 0.071(2) Uani 1 1 d D U . . .
N39 N 0.9757(4) 0.9365(4) 0.7369(2) 0.105(3) Uani 1 1 d D U . . .
N40 N 0.9253(4) 0.7038(4) 0.52111(16) 0.078(2) Uani 1 1 d D U . . .
N41 N 0.9829(4) 0.7772(4) 0.48472(16) 0.138(5) Uani 1 1 d D U . . .
N42 N 0.8044(5) 0.6493(5) 0.4913(2) 0.168(5) Uani 1 1 d D U . . .
N43 N 0.5608(3) 0.4135(3) 0.66595(17) 0.069(2) Uani 1 1 d D U . . .
N44 N 0.4554(3) 0.3521(4) 0.64704(18) 0.082(2) Uani 1 1 d D U . . .
N45 N 0.5055(6) 0.4775(5) 0.7147(2) 0.121(4) Uani 1 1 d D U . . .
C231 C 0.9185(5) 0.9023(4) 0.84152(18) 0.110(4) Uani 1 1 d D U . . .
H231 H 0.894661 0.882844 0.855095 0.132 Uiso 1 1 calc R U . . .
C232 C 0.9439(7) 0.9592(4) 0.8465(2) 0.145(6) Uani 1 1 d D U . . .
H232 H 0.936046 0.978924 0.862685 0.174 Uiso 1 1 calc R U . . .
C233 C 0.9807(7) 0.9865(4) 0.8276(2) 0.143(6) Uani 1 1 d D U . . .
H233 H 1.001297 1.024683 0.831097 0.172 Uiso 1 1 calc R U . . .
C234 C 0.9875(6) 0.9580(4) 0.8033(2) 0.118(4) Uani 1 1 d D U . . .
H234 H 1.011385 0.976906 0.789517 0.142 Uiso 1 1 calc R U . . .
C235 C 0.9590(5) 0.9014(3) 0.79924(16) 0.081(3) Uani 1 1 d D U . . .
C236 C 0.9649(4) 0.8685(4) 0.77358(19) 0.070(2) Uani 1 1 d D U . . .
C237 C 0.9999(4) 0.8979(4) 0.7515(2) 0.075(2) Uani 1 1 d D U . . .
C238 C 1.0545(4) 0.8865(5) 0.7467(3) 0.101(4) Uani 1 1 d D U . . .
H238 H 1.071064 0.858916 0.757439 0.121 Uiso 1 1 calc R U . . .
C239 C 1.0855(6) 0.9154(6) 0.7261(3) 0.114(4) Uani 1 1 d D U . . .
H239 H 1.124026 0.908212 0.722831 0.136 Uiso 1 1 calc R U . . .
C240 C 1.0612(6) 0.9543(5) 0.7103(3) 0.108(4) Uani 1 1 d D U . . .
H240 H 1.081223 0.974016 0.695646 0.130 Uiso 1 1 calc R U . . .
C241 C 1.0068(6) 0.9632(6) 0.7169(3) 0.121(4) Uani 1 1 d D U . . .
H241 H 0.989549 0.990774 0.706482 0.146 Uiso 1 1 calc R U . . .
C242 C 0.9412(4) 0.7820(4) 0.74675(19) 0.064(2) Uani 1 1 d D U . . .
C243 C 0.9809(5) 0.7437(5) 0.7471(2) 0.081(3) Uani 1 1 d D U . . .
H243 H 1.007396 0.741585 0.762737 0.097 Uiso 1 1 calc R U . . .
C244 C 0.9811(5) 0.7085(5) 0.7240(2) 0.089(3) Uani 1 1 d D U . . .
H244 H 1.007612 0.681697 0.723989 0.107 Uiso 1 1 calc R U . . .
C245 C 0.9435(5) 0.7122(4) 0.7013(2) 0.079(3) Uani 1 1 d D U . . .
C246 C 0.9042(5) 0.7493(5) 0.7011(2) 0.086(3) Uani 1 1 d D U . . .
H246 H 0.877724 0.751103 0.685398 0.103 Uiso 1 1 calc R U . . .
C247 C 0.9034(4) 0.7843(5) 0.7240(2) 0.079(3) Uani 1 1 d D U . . .
H247 H 0.876165 0.810419 0.723865 0.094 Uiso 1 1 calc R U . . .
C248 C 0.9034(4) 0.6353(4) 0.66961(19) 0.076(3) Uani 1 1 d D U . . .
C249 C 0.9007(4) 0.6193(4) 0.64189(18) 0.076(3) Uani 1 1 d D U . . .
H249 H 0.927821 0.639000 0.629615 0.092 Uiso 1 1 calc R U . . .
C250 C 0.8579(5) 0.5744(4) 0.63285(17) 0.074(3) Uani 1 1 d D U . . .
C251 C 0.8189(4) 0.5433(4) 0.65008(17) 0.070(3) Uani 1 1 d D U . . .
H251 H 0.789881 0.511834 0.643270 0.083 Uiso 1 1 calc R U . . .
C252 C 0.8240(4) 0.5598(4) 0.67759(18) 0.069(3) Uani 1 1 d D U . . .
C253 C 0.8657(4) 0.6066(4) 0.6879(2) 0.073(3) Uani 1 1 d D U . . .
H253 H 0.867853 0.618161 0.706832 0.087 Uiso 1 1 calc R U . . .
C254 C 0.8722(5) 0.5926(4) 0.58491(19) 0.073(3) Uani 1 1 d D U . . .
C255 C 0.8442(5) 0.6384(4) 0.5797(2) 0.084(3) Uani 1 1 d D U . . .
H255 H 0.813753 0.645540 0.590953 0.101 Uiso 1 1 calc R U . . .
C256 C 0.8601(5) 0.6740(5) 0.5581(2) 0.086(3) Uani 1 1 d D U . . .
H256 H 0.840851 0.706075 0.554602 0.103 Uiso 1 1 calc R U . . .
C257 C 0.9036(4) 0.6635(4) 0.54178(18) 0.065(2) Uani 1 1 d D U . . .
C258 C 0.9300(5) 0.6167(4) 0.5469(2) 0.075(3) Uani 1 1 d D U . . .
H258 H 0.959502 0.608876 0.535159 0.090 Uiso 1 1 calc R U . . .
C259 C 0.9153(5) 0.5806(5) 0.5685(2) 0.076(3) Uani 1 1 d D U . . .
H259 H 0.934285 0.548381 0.571987 0.092 Uiso 1 1 calc R U . . .
C260 C 0.9057(5) 0.6976(5) 0.4960(2) 0.092(3) Uani 1 1 d D U . . .
C261 C 0.9330(5) 0.7414(4) 0.47555(18) 0.127(5) Uani 1 1 d D U . . .
C262 C 0.9038(5) 0.7467(5) 0.4501(2) 0.162(7) Uani 1 1 d D U . . .
H262 H 0.868670 0.720679 0.444438 0.195 Uiso 1 1 calc R U . . .
C263 C 0.9270(7) 0.7906(6) 0.4333(2) 0.215(9) Uani 1 1 d D U . . .
H263 H 0.908130 0.795145 0.415617 0.258 Uiso 1 1 calc R U . . .
C264 C 0.9780(7) 0.8280(6) 0.4422(2) 0.218(10) Uani 1 1 d D U . . .
H264 H 0.994312 0.858838 0.430874 0.261 Uiso 1 1 calc R U . . .
C265 C 1.0049(5) 0.8199(5) 0.4680(2) 0.174(7) Uani 1 1 d D U . . .
H265 H 1.040138 0.845407 0.474059 0.209 Uiso 1 1 calc R U . . .
C266 C 0.8602(4) 0.6492(4) 0.48437(19) 0.112(4) Uani 1 1 d D U . . .
C267 C 0.8761(5) 0.6093(5) 0.4666(2) 0.131(5) Uani 1 1 d D U . . .
H267 H 0.916197 0.611160 0.462247 0.157 Uiso 1 1 calc R U . . .
C268 C 0.8321(6) 0.5668(5) 0.4555(2) 0.168(6) Uani 1 1 d D U . . .
H268 H 0.841488 0.538338 0.443325 0.202 Uiso 1 1 calc R U . . .
C269 C 0.7742(6) 0.5656(5) 0.4621(3) 0.198(8) Uani 1 1 d D U . . .
H269 H 0.743397 0.536504 0.454531 0.237 Uiso 1 1 calc R U . . .
C270 C 0.7616(4) 0.6076(6) 0.4799(3) 0.206(8) Uani 1 1 d D U . . .
H270 H 0.721655 0.607034 0.484286 0.247 Uiso 1 1 calc R U . . .
C271 C 0.7318(4) 0.5018(4) 0.6878(2) 0.065(2) Uani 1 1 d D U . . .
C272 C 0.6890(4) 0.5314(4) 0.6777(2) 0.076(3) Uani 1 1 d D U . . .
H272 H 0.698133 0.571952 0.675630 0.091 Uiso 1 1 calc R U . . .
C273 C 0.6324(4) 0.5024(4) 0.6705(2) 0.076(3) Uani 1 1 d D U . . .
H273 H 0.602980 0.522742 0.663038 0.092 Uiso 1 1 calc R U . . .
C274 C 0.6188(4) 0.4440(4) 0.6743(2) 0.063(2) Uani 1 1 d D U . . .
C275 C 0.6621(4) 0.4147(4) 0.6845(2) 0.072(3) Uani 1 1 d D U . . .
H275 H 0.652899 0.374145 0.686575 0.087 Uiso 1 1 calc R U . . .
C276 C 0.7190(4) 0.4434(4) 0.6917(2) 0.073(3) Uani 1 1 d D U . . .
H276 H 0.748427 0.423075 0.699248 0.088 Uiso 1 1 calc R U . . .
C277 C 0.5198(4) 0.4066(4) 0.68280(19) 0.073(2) Uani 1 1 d D U . . .
C278 C 0.4604(4) 0.3739(5) 0.6730(2) 0.079(3) Uani 1 1 d D U . . .
C279 C 0.4125(4) 0.3669(5) 0.6897(2) 0.092(3) Uani 1 1 d D U . . .
H279 H 0.416954 0.382051 0.708076 0.110 Uiso 1 1 calc R U . . .
C280 C 0.3587(5) 0.3377(6) 0.6793(3) 0.105(4) Uani 1 1 d D U . . .
H280 H 0.324913 0.333577 0.689998 0.126 Uiso 1 1 calc R U . . .
C281 C 0.3544(5) 0.3145(7) 0.6531(3) 0.117(4) Uani 1 1 d D U . . .
H281 H 0.318162 0.292140 0.645968 0.140 Uiso 1 1 calc R U . . .
C282 C 0.4026(4) 0.3236(6) 0.6373(2) 0.102(4) Uani 1 1 d D U . . .
H282 H 0.398349 0.309288 0.618739 0.123 Uiso 1 1 calc R U . . .
C283 C 0.5271(5) 0.4298(5) 0.7113(2) 0.081(3) Uani 1 1 d D U . . .
C284 C 0.5548(8) 0.4048(7) 0.7325(2) 0.138(5) Uani 1 1 d D U . . .
H284 H 0.570095 0.370447 0.729389 0.165 Uiso 1 1 calc R U . . .
C285 C 0.5603(10) 0.4304(8) 0.7586(3) 0.170(7) Uani 1 1 d D U . . .
H285 H 0.580933 0.414832 0.773482 0.203 Uiso 1 1 calc R U . . .
C286 C 0.5355(7) 0.4784(7) 0.7626(3) 0.136(5) Uani 1 1 d D U . . .
H286 H 0.535696 0.495136 0.780476 0.164 Uiso 1 1 calc R U . . .
C287 C 0.5106(8) 0.5013(7) 0.7400(3) 0.140(5) Uani 1 1 d D U . . .
H287 H 0.496000 0.536304 0.742377 0.168 Uiso 1 1 calc R U . . .
O16 O 0.6989(3) 0.7922(3) 0.5320(2) 0.105(3) Uani 1 1 d D U . . .
O17 O 0.5256(3) 0.6758(3) 0.56254(18) 0.093(2) Uani 1 1 d D U . . .
O18 O 0.6861(3) 0.5879(3) 0.53698(15) 0.083(2) Uani 1 1 d D U . . .
N46 N 1.0664(4) 0.8644(4) 0.5398(2) 0.093(3) Uani 1 1 d D U . . .
N47 N 0.9461(3) 0.8486(4) 0.53845(19) 0.078(2) Uani 1 1 d D U . . .
N48 N 0.9308(6) 0.9664(5) 0.5696(2) 0.119(4) Uani 1 1 d D U . . .
N49 N 0.4484(3) 0.8495(3) 0.62157(17) 0.072(2) Uani 1 1 d D U . . .
N50 N 0.4137(4) 0.9427(4) 0.64374(19) 0.089(3) Uani 1 1 d D U . . .
N51 N 0.3985(4) 0.7502(4) 0.6607(2) 0.105(3) Uani 1 1 d D U . . .
N52 N 0.6338(3) 0.3972(3) 0.60402(17) 0.067(2) Uani 1 1 d D U . . .
N53 N 0.5964(4) 0.3048(4) 0.6349(2) 0.092(3) Uani 1 1 d D U . . .
N54 N 0.7733(4) 0.4063(4) 0.6165(2) 0.093(3) Uani 1 1 d D U . . .
C291 C 1.1252(5) 0.8707(6) 0.5438(3) 0.123(5) Uani 1 1 d D U . . .
H291 H 1.144133 0.839138 0.539700 0.147 Uiso 1 1 calc R U . . .
C292 C 1.1596(6) 0.9218(7) 0.5536(4) 0.147(6) Uani 1 1 d D U . . .
H292 H 1.201280 0.924713 0.556989 0.176 Uiso 1 1 calc R U . . .
C293 C 1.1324(5) 0.9683(6) 0.5583(4) 0.150(6) Uani 1 1 d D U . . .
H293 H 1.155087 1.003806 0.564992 0.180 Uiso 1 1 calc R U . . .
C294 C 1.0718(5) 0.9628(5) 0.5534(3) 0.121(5) Uani 1 1 d D U . . .
H294 H 1.052574 0.995030 0.555579 0.145 Uiso 1 1 calc R U . . .
C295 C 1.0396(4) 0.9101(5) 0.5451(3) 0.090(3) Uani 1 1 d D U . . .
C296 C 0.9733(4) 0.8992(4) 0.5426(2) 0.075(3) Uani 1 1 d D U . . .
C297 C 0.9445(5) 0.9507(4) 0.5443(2) 0.082(3) Uani 1 1 d D U . . .
C298 C 0.9310(6) 0.9792(5) 0.5211(3) 0.107(4) Uani 1 1 d D U . . .
H298 H 0.940247 0.967117 0.503328 0.128 Uiso 1 1 calc R U . . .
C299 C 0.9033(7) 1.0264(6) 0.5242(3) 0.120(4) Uani 1 1 d D U . . .
H299 H 0.892952 1.046820 0.508315 0.144 Uiso 1 1 calc R U . . .
C300 C 0.8907(6) 1.0442(6) 0.5494(3) 0.122(4) Uani 1 1 d D U . . .
H300 H 0.872298 1.076931 0.551525 0.147 Uiso 1 1 calc R U . . .
C301 C 0.9053(6) 1.0135(6) 0.5717(3) 0.118(4) Uani 1 1 d D U . . .
H301 H 0.897130 1.025903 0.589499 0.141 Uiso 1 1 calc R U . . .
C302 C 0.8827(4) 0.8361(4) 0.5368(2) 0.070(2) Uani 1 1 d D U . . .
C303 C 0.8509(4) 0.8260(6) 0.5116(2) 0.099(4) Uani 1 1 d D U . . .
H303 H 0.871327 0.829546 0.495000 0.119 Uiso 1 1 calc R U . . .
C304 C 0.7902(4) 0.8108(7) 0.5101(2) 0.108(4) Uani 1 1 d D U . . .
H304 H 0.768529 0.805483 0.492693 0.129 Uiso 1 1 calc R U . . .
C305 C 0.7613(4) 0.8035(5) 0.5339(2) 0.084(3) Uani 1 1 d D U . . .
C306 C 0.7920(5) 0.8117(5) 0.5588(2) 0.090(3) Uani 1 1 d D U . . .
H306 H 0.771472 0.806406 0.575299 0.108 Uiso 1 1 calc R U . . .
C307 C 0.8526(5) 0.8276(5) 0.5603(2) 0.083(3) Uani 1 1 d D U . . .
H307 H 0.873723 0.832778 0.577841 0.100 Uiso 1 1 calc R U . . .
C308 C 0.6710(4) 0.7383(4) 0.5394(3) 0.083(3) Uani 1 1 d D U . . .
C309 C 0.6153(4) 0.7358(4) 0.5487(2) 0.078(3) Uani 1 1 d D U . . .
H309 H 0.599167 0.769820 0.551205 0.093 Uiso 1 1 calc R U . . .
C310 C 0.5835(4) 0.6826(4) 0.5543(2) 0.073(3) Uani 1 1 d D U . . .
C311 C 0.6050(4) 0.6323(4) 0.5507(2) 0.068(3) Uani 1 1 d D U . . .
H311 H 0.581998 0.595825 0.554299 0.082 Uiso 1 1 calc R U . . .
C312 C 0.6613(4) 0.6371(4) 0.5418(2) 0.067(2) Uani 1 1 d D U . . .
C313 C 0.6957(4) 0.6894(4) 0.5359(2) 0.077(3) Uani 1 1 d D U . . .
H313 H 0.734492 0.691588 0.529716 0.093 Uiso 1 1 calc R U . . .
C314 C 0.5079(4) 0.7202(4) 0.5773(2) 0.073(3) Uani 1 1 d D U . . .
C315 C 0.4589(4) 0.7406(5) 0.5673(2) 0.088(3) Uani 1 1 d D U . . .
H315 H 0.438826 0.725929 0.550287 0.105 Uiso 1 1 calc R U . . .
C316 C 0.4386(5) 0.7827(5) 0.5820(2) 0.083(3) Uani 1 1 d D U . . .
H316 H 0.404680 0.797296 0.575002 0.100 Uiso 1 1 calc R U . . .
C317 C 0.4667(4) 0.8037(4) 0.6066(2) 0.068(2) Uani 1 1 d D U . . .
C318 C 0.5163(4) 0.7823(4) 0.6166(2) 0.081(3) Uani 1 1 d D U . . .
H318 H 0.536244 0.796372 0.633692 0.097 Uiso 1 1 calc R U . . .
C319 C 0.5362(4) 0.7407(5) 0.6018(2) 0.082(3) Uani 1 1 d D U . . .
H319 H 0.570167 0.725971 0.608728 0.099 Uiso 1 1 calc R U . . .
C320 C 0.4058(4) 0.8401(4) 0.6376(2) 0.068(2) Uani 1 1 d D U . . .
C321 C 0.3894(5) 0.8901(4) 0.6525(2) 0.077(3) Uani 1 1 d D U . . .
C322 C 0.3533(5) 0.8825(5) 0.6746(2) 0.090(3) Uani 1 1 d D U . . .
H322 H 0.336474 0.844934 0.680195 0.108 Uiso 1 1 calc R U . . .
C323 C 0.3426(7) 0.9308(5) 0.6882(3) 0.120(5) Uani 1 1 d D U . . .
H323 H 0.317379 0.926882 0.703203 0.144 Uiso 1 1 calc R U . . .
C324 C 0.3681(8) 0.9843(6) 0.6801(3) 0.135(5) Uani 1 1 d D U . . .
H324 H 0.361822 1.017826 0.689675 0.162 Uiso 1 1 calc R U . . .
C325 C 0.4034(7) 0.9888(5) 0.6576(3) 0.117(4) Uani 1 1 d D U . . .
H325 H 0.420984 1.026087 0.651948 0.141 Uiso 1 1 calc R U . . .
C326 C 0.3719(4) 0.7814(4) 0.6426(2) 0.073(3) Uani 1 1 d D U . . .
C327 C 0.3180(6) 0.7621(6) 0.6285(3) 0.126(5) Uani 1 1 d D U . . .
H327 H 0.300456 0.785943 0.615955 0.151 Uiso 1 1 calc R U . . .
C328 C 0.2911(7) 0.7069(6) 0.6336(4) 0.139(6) Uani 1 1 d D U . . .
H328 H 0.253179 0.692519 0.624783 0.167 Uiso 1 1 calc R U . . .
C329 C 0.3175(6) 0.6721(6) 0.6509(3) 0.123(4) Uani 1 1 d D U . . .
H329 H 0.300547 0.632791 0.652979 0.147 Uiso 1 1 calc R U . . .
C330 C 0.3699(5) 0.6962(5) 0.6653(3) 0.122(5) Uani 1 1 d D U . . .
H330 H 0.386522 0.673973 0.679062 0.147 Uiso 1 1 calc R U . . .
C331 C 0.6719(4) 0.5412(4) 0.5540(2) 0.068(2) Uani 1 1 d D U . . .
C332 C 0.6459(5) 0.4892(4) 0.5426(2) 0.077(3) Uani 1 1 d D U . . .
H332 H 0.635864 0.486108 0.523267 0.092 Uiso 1 1 calc R U . . .
C333 C 0.6338(5) 0.4411(4) 0.5588(2) 0.077(3) Uani 1 1 d D U . . .
H333 H 0.615078 0.405213 0.550819 0.092 Uiso 1 1 calc R U . . .
C334 C 0.6493(4) 0.4459(4) 0.58672(19) 0.061(2) Uani 1 1 d D U . . .
C335 C 0.6748(4) 0.4983(4) 0.5982(2) 0.070(3) Uani 1 1 d D U . . .
H335 H 0.684972 0.501511 0.617543 0.085 Uiso 1 1 calc R U . . .
C336 C 0.6858(4) 0.5465(4) 0.5818(2) 0.073(3) Uani 1 1 d D U . . .
H336 H 0.702825 0.582879 0.589878 0.087 Uiso 1 1 calc R U . . .
C337 C 0.6711(4) 0.3646(4) 0.6104(2) 0.069(2) Uani 1 1 d D U . . .
C338 C 0.6538(4) 0.3151(4) 0.6287(2) 0.081(3) Uani 1 1 d D U . . .
C339 C 0.6942(5) 0.2825(5) 0.6391(3) 0.105(4) Uani 1 1 d D U . . .
H339 H 0.733957 0.289841 0.633734 0.127 Uiso 1 1 calc R U . . .
C340 C 0.6766(7) 0.2395(6) 0.6573(3) 0.135(5) Uani 1 1 d D U . . .
H340 H 0.703913 0.216657 0.664747 0.162 Uiso 1 1 calc R U . . .
C341 C 0.6194(7) 0.2301(6) 0.6645(4) 0.147(6) Uani 1 1 d D U . . .
H341 H 0.606220 0.200391 0.677031 0.177 Uiso 1 1 calc R U . . .
C342 C 0.5808(6) 0.2637(6) 0.6535(3) 0.130(5) Uani 1 1 d D U . . .
H342 H 0.541438 0.257634 0.659336 0.156 Uiso 1 1 calc R U . . .
C343 C 0.7319(4) 0.3732(5) 0.6003(2) 0.080(3) Uani 1 1 d D U . . .
C344 C 0.7442(5) 0.3542(8) 0.5749(3) 0.145(6) Uani 1 1 d D U . . .
H344 H 0.713165 0.333669 0.562981 0.174 Uiso 1 1 calc R U . . .
C345 C 0.8021(6) 0.3649(9) 0.5665(3) 0.170(7) Uani 1 1 d D U . . .
H345 H 0.811675 0.350595 0.549266 0.204 Uiso 1 1 calc R U . . .
C346 C 0.8444(5) 0.3966(7) 0.5839(3) 0.127(5) Uani 1 1 d D U . . .
H346 H 0.884526 0.404598 0.579179 0.152 Uiso 1 1 calc R U . . .
C347 C 0.8284(5) 0.4164(6) 0.6081(3) 0.103(4) Uani 1 1 d D U . . .
H347 H 0.858377 0.439035 0.619881 0.124 Uiso 1 1 calc R U . . .
O19 O 0.7761(3) 0.9439(3) 0.70206(15) 0.087(2) Uani 1 1 d D U . . .
O20 O 0.7888(3) 0.9553(4) 0.60403(16) 0.105(3) Uani 1 1 d D U . . .
O21 O 0.9390(3) 0.8868(3) 0.66034(14) 0.084(2) Uani 1 1 d D U . . .
N55 N 0.8145(4) 0.7498(5) 0.84183(19) 0.099(3) Uani 1 1 d D U . . .
N56 N 0.7917(4) 0.8100(4) 0.79581(16) 0.073(2) Uani 1 1 d D U . . .
N57 N 0.6526(3) 0.7910(4) 0.79173(17) 0.105(3) Uani 1 1 d D U . . .
N58 N 0.5462(3) 0.9260(4) 0.57498(18) 0.076(2) Uani 1 1 d D U . . .
N59 N 0.4278(4) 0.9251(4) 0.5686(2) 0.089(3) Uani 1 1 d D U . . .
N60 N 0.5729(6) 0.8615(4) 0.5215(2) 0.115(3) Uani 1 1 d D U . . .
N61 N 1.0247(4) 0.7594(4) 0.57946(16) 0.074(2) Uani 1 1 d D U . . .
N62 N 1.0707(4) 0.7118(4) 0.53666(16) 0.079(2) Uani 1 1 d D U . . .
N63 N 1.0531(4) 0.6799(5) 0.6287(2) 0.097(3) Uani 1 1 d D U . . .
C351 C 0.8245(7) 0.7158(7) 0.8631(3) 0.134(5) Uani 1 1 d D U . . .
H351 H 0.863403 0.707902 0.866740 0.160 Uiso 1 1 calc R U . . .
C352 C 0.7805(7) 0.6918(8) 0.8798(3) 0.159(6) Uani 1 1 d D U . . .
H352 H 0.788695 0.666345 0.894145 0.191 Uiso 1 1 calc R U . . .
C353 C 0.7249(7) 0.7052(8) 0.8756(3) 0.152(6) Uani 1 1 d D U . . .
H353 H 0.694548 0.691261 0.887556 0.182 Uiso 1 1 calc R U . . .
C354 C 0.7139(6) 0.7393(7) 0.8535(3) 0.122(4) Uani 1 1 d D U . . .
H354 H 0.675158 0.747421 0.849606 0.146 Uiso 1 1 calc R U . . .
C355 C 0.7596(5) 0.7618(5) 0.8369(2) 0.093(3) Uani 1 1 d D U . . .
C356 C 0.7514(4) 0.7987(5) 0.81284(19) 0.077(3) Uani 1 1 d D U . . .
C357 C 0.6933(3) 0.8181(4) 0.81064(19) 0.111(3) Uani 1 1 d D U . . .
C358 C 0.6838(4) 0.8624(5) 0.8276(2) 0.148(4) Uani 1 1 d D U . . .
H358 H 0.713941 0.880674 0.840589 0.178 Uiso 1 1 calc R U . . .
C359 C 0.6293(5) 0.8794(5) 0.8251(3) 0.159(4) Uani 1 1 d D U . . .
H359 H 0.620865 0.909077 0.836750 0.190 Uiso 1 1 calc R U . . .
C360 C 0.5869(4) 0.8531(5) 0.8054(3) 0.147(4) Uani 1 1 d D U . . .
H360 H 0.549411 0.865020 0.803104 0.176 Uiso 1 1 calc R U . . .
C361 C 0.5999(3) 0.8088(5) 0.7891(2) 0.122(3) Uani 1 1 d D U . . .
H361 H 0.570673 0.790564 0.775625 0.146 Uiso 1 1 calc R U . . .
C362 C 0.7859(4) 0.8445(4) 0.77187(18) 0.065(2) Uani 1 1 d D U . . .
C363 C 0.8053(5) 0.9027(4) 0.7730(2) 0.083(3) Uani 1 1 d D U . . .
H363 H 0.820058 0.921058 0.790197 0.100 Uiso 1 1 calc R U . . .
C364 C 0.8037(5) 0.9346(5) 0.7496(2) 0.090(3) Uani 1 1 d D U . . .
H364 H 0.818618 0.974835 0.750389 0.108 Uiso 1 1 calc R U . . .
C365 C 0.7806(4) 0.9089(4) 0.72504(19) 0.071(2) Uani 1 1 d D U . . .
C366 C 0.7610(4) 0.8514(4) 0.7238(2) 0.075(3) Uani 1 1 d D U . . .
H366 H 0.745400 0.833398 0.706680 0.090 Uiso 1 1 calc R U . . .
C367 C 0.7634(4) 0.8188(4) 0.74705(19) 0.072(3) Uani 1 1 d D U . . .
H367 H 0.749627 0.778411 0.746001 0.087 Uiso 1 1 calc R U . . .
C368 C 0.8040(4) 0.9324(5) 0.67878(19) 0.072(3) Uani 1 1 d D U . . .
C369 C 0.7791(4) 0.9450(5) 0.65316(19) 0.084(3) Uani 1 1 d D U . . .
H369 H 0.742543 0.958843 0.651794 0.101 Uiso 1 1 calc R U . . .
C370 C 0.8082(4) 0.9372(5) 0.6299(2) 0.083(3) Uani 1 1 d D U . . .
C371 C 0.8616(4) 0.9180(5) 0.6311(2) 0.078(3) Uani 1 1 d D U . . .
H371 H 0.881887 0.913898 0.614843 0.094 Uiso 1 1 calc R U . . .
C372 C 0.8846(4) 0.9047(5) 0.65681(19) 0.068(3) Uani 1 1 d D U . . .
C373 C 0.8577(4) 0.9125(4) 0.68083(19) 0.069(3) Uani 1 1 d D U . . .
H373 H 0.875265 0.904544 0.698315 0.082 Uiso 1 1 calc R U . . .
C374 C 0.7278(4) 0.9470(5) 0.5973(2) 0.085(3) Uani 1 1 d D U . . .
C375 C 0.6934(4) 0.8939(5) 0.5987(2) 0.084(3) Uani 1 1 d D U . . .
H375 H 0.710275 0.862118 0.605366 0.101 Uiso 1 1 calc R U . . .
C376 C 0.6341(4) 0.8867(4) 0.5905(2) 0.079(3) Uani 1 1 d D U . . .
H376 H 0.609977 0.849896 0.591718 0.094 Uiso 1 1 calc R U . . .
C377 C 0.6096(4) 0.9318(4) 0.5806(2) 0.075(3) Uani 1 1 d D U . . .
C378 C 0.6452(4) 0.9852(5) 0.5785(3) 0.102(4) Uani 1 1 d D U . . .
H378 H 0.628575 1.016944 0.571518 0.122 Uiso 1 1 calc R U . . .
C379 C 0.7050(4) 0.9924(5) 0.5865(3) 0.102(4) Uani 1 1 d D U . . .
H379 H 0.729882 1.028659 0.584558 0.123 Uiso 1 1 calc R U . . .
C380 C 0.5228(4) 0.9180(4) 0.55059(19) 0.073(2) Uani 1 1 d D U . . .
C381 C 0.4562(4) 0.9127(5) 0.5465(2) 0.082(3) Uani 1 1 d D U . . .
C382 C 0.4261(5) 0.8922(6) 0.5219(2) 0.100(4) Uani 1 1 d D U . . .
H382 H 0.447113 0.882872 0.506647 0.120 Uiso 1 1 calc R U . . .
C383 C 0.3649(5) 0.8854(7) 0.5199(3) 0.126(5) Uani 1 1 d D U . . .
H383 H 0.343275 0.872225 0.503060 0.152 Uiso 1 1 calc R U . . .
C384 C 0.3358(6) 0.8978(7) 0.5424(3) 0.129(5) Uani 1 1 d D U . . .
H384 H 0.293690 0.891920 0.541581 0.155 Uiso 1 1 calc R U . . .
C385 C 0.3685(5) 0.9190(6) 0.5666(3) 0.109(4) Uani 1 1 d D U . . .
H385 H 0.348421 0.929388 0.581963 0.130 Uiso 1 1 calc R U . . .
C386 C 0.5549(5) 0.9125(4) 0.52534(19) 0.076(3) Uani 1 1 d D U . . .
C387 C 0.5612(6) 0.9559(5) 0.5065(2) 0.101(4) Uani 1 1 d D U . . .
H387 H 0.545524 0.990122 0.509242 0.121 Uiso 1 1 calc R U . . .
C388 C 0.5908(7) 0.9481(6) 0.4838(3) 0.119(4) Uani 1 1 d D U . . .
H388 H 0.597683 0.978535 0.470953 0.143 Uiso 1 1 calc R U . . .
C389 C 0.6107(6) 0.8989(6) 0.4786(3) 0.121(4) Uani 1 1 d D U . . .
H389 H 0.630006 0.893749 0.462206 0.145 Uiso 1 1 calc R U . . .
C390 C 0.6019(7) 0.8562(6) 0.4981(3) 0.122(4) Uani 1 1 d D U . . .
H390 H 0.616711 0.821604 0.495040 0.146 Uiso 1 1 calc R U . . .
C391 C 0.9578(4) 0.8547(4) 0.6392(2) 0.073(3) Uani 1 1 d D U . . .
C392 C 0.9252(4) 0.8039(4) 0.6294(2) 0.080(3) Uani 1 1 d D U . . .
H392 H 0.887213 0.790332 0.636069 0.096 Uiso 1 1 calc R U . . .
C393 C 0.9473(4) 0.7724(4) 0.6100(2) 0.079(3) Uani 1 1 d D U . . .
H393 H 0.924074 0.737636 0.602715 0.095 Uiso 1 1 calc R U . . .
C394 C 1.0028(4) 0.7909(4) 0.6008(2) 0.071(3) Uani 1 1 d D U . . .
C395 C 1.0351(5) 0.8428(5) 0.6104(3) 0.097(4) Uani 1 1 d D U . . .
H395 H 1.072683 0.856711 0.603469 0.116 Uiso 1 1 calc R U . . .
C396 C 1.0131(5) 0.8745(5) 0.6300(2) 0.098(4) Uani 1 1 d D U . . .
H396 H 1.035844 0.909694 0.637080 0.118 Uiso 1 1 calc R U . . .
C397 C 1.0627(4) 0.7266(4) 0.58537(17) 0.063(2) Uani 1 1 d D U . . .
C398 C 1.0854(4) 0.6959(4) 0.56260(18) 0.070(2) Uani 1 1 d D U . . .
C399 C 1.1172(5) 0.6519(5) 0.5677(2) 0.089(3) Uani 1 1 d D U . . .
H399 H 1.126948 0.641774 0.586136 0.107 Uiso 1 1 calc R U . . .
C400 C 1.1348(7) 0.6229(6) 0.5456(2) 0.117(4) Uani 1 1 d D U . . .
H400 H 1.156326 0.592284 0.548488 0.140 Uiso 1 1 calc R U . . .
C401 C 1.1201(7) 0.6397(6) 0.5197(3) 0.126(5) Uani 1 1 d D U . . .
H401 H 1.131942 0.620580 0.504170 0.151 Uiso 1 1 calc R U . . .
C402 C 1.0884(6) 0.6839(5) 0.5153(2) 0.103(4) Uani 1 1 d D U . . .
H402 H 1.078934 0.694726 0.496968 0.124 Uiso 1 1 calc R U . . .
C403 C 1.0866(4) 0.7184(4) 0.61371(18) 0.071(2) Uani 1 1 d D U . . .
C404 C 1.1399(6) 0.7491(6) 0.6237(3) 0.124(5) Uani 1 1 d D U . . .
H404 H 1.163068 0.775371 0.612131 0.149 Uiso 1 1 calc R U . . .
C405 C 1.1597(7) 0.7415(7) 0.6509(3) 0.139(6) Uani 1 1 d D U . . .
H405 H 1.196612 0.762104 0.658310 0.167 Uiso 1 1 calc R U . . .
C406 C 1.1246(6) 0.7034(6) 0.6667(3) 0.115(4) Uani 1 1 d D U . . .
H406 H 1.135525 0.698847 0.685681 0.137 Uiso 1 1 calc R U . . .
C407 C 1.0733(6) 0.6721(7) 0.6547(2) 0.116(4) Uani 1 1 d D U . . .
H407 H 1.051065 0.643273 0.665349 0.139 Uiso 1 1 calc R U . . .
O22 O 0.6314(3) 0.6124(3) 0.73662(17) 0.091(2) Uani 1 1 d D U . . .
O23 O 0.4881(4) 0.6448(4) 0.6656(2) 0.121(3) Uani 1 1 d D U . . .
O24 O 0.5864(4) 0.8004(3) 0.72284(16) 0.108(3) Uani 1 1 d D U . . .
N64 N 0.9557(3) 0.7242(4) 0.82043(18) 0.075(2) Uani 1 1 d D U . . .
N65 N 0.8557(3) 0.6815(3) 0.78976(16) 0.065(2) Uani 1 1 d D U . . .
N66 N 0.8985(5) 0.5807(4) 0.75804(19) 0.098(3) Uani 1 1 d D U . . .
N67 N 0.4956(3) 0.4491(3) 0.60145(17) 0.072(2) Uani 1 1 d D U . . .
N68 N 0.4998(5) 0.3500(4) 0.5746(2) 0.103(3) Uani 1 1 d D U . . .
N69 N 0.4775(5) 0.5167(6) 0.5422(2) 0.125(4) Uani 1 1 d D U . . .
N70 N 0.5597(4) 0.9690(4) 0.64573(18) 0.088(3) Uani 1 1 d D U . . .
N71 N 0.5255(4) 1.0404(3) 0.6064(2) 0.116(3) Uani 1 1 d D U . . .
N72 N 0.6031(5) 1.0745(5) 0.6912(2) 0.164(5) Uani 1 1 d D U . . .
C411 C 1.0061(4) 0.7468(5) 0.8345(3) 0.099(4) Uani 1 1 d D U . . .
H411 H 1.010844 0.784979 0.841695 0.119 Uiso 1 1 calc R U . . .
C412 C 1.0513(5) 0.7160(5) 0.8388(3) 0.108(4) Uani 1 1 d D U . . .
H412 H 1.086183 0.732547 0.849535 0.129 Uiso 1 1 calc R U . . .
C413 C 1.0466(4) 0.6620(5) 0.8279(3) 0.094(4) Uani 1 1 d D U . . .
H413 H 1.078084 0.640906 0.830739 0.113 Uiso 1 1 calc R U . . .
C414 C 0.9953(4) 0.6385(4) 0.8127(2) 0.072(3) Uani 1 1 d D U . . .
H414 H 0.990954 0.601159 0.804472 0.086 Uiso 1 1 calc R U . . .
C415 C 0.9504(4) 0.6705(4) 0.8098(2) 0.063(2) Uani 1 1 d D U . . .
C416 C 0.8926(4) 0.6475(4) 0.79424(19) 0.063(2) Uani 1 1 d D U . . .
C417 C 0.8836(4) 0.5869(4) 0.78379(19) 0.068(2) Uani 1 1 d D U . . .
C418 C 0.8645(8) 0.5410(5) 0.7996(3) 0.128(5) Uani 1 1 d D U . . .
H418 H 0.854497 0.546355 0.818065 0.154 Uiso 1 1 calc R U . . .
C419 C 0.8598(9) 0.4865(5) 0.7884(3) 0.143(6) Uani 1 1 d D U . . .
H419 H 0.846118 0.453619 0.799054 0.171 Uiso 1 1 calc R U . . .
C420 C 0.8752(6) 0.4802(5) 0.7620(3) 0.105(4) Uani 1 1 d D U . . .
H420 H 0.873087 0.442984 0.753932 0.126 Uiso 1 1 calc R U . . .
C421 C 0.8932(6) 0.5276(5) 0.7476(3) 0.100(4) Uani 1 1 d D U . . .
H421 H 0.902681 0.523132 0.729025 0.120 Uiso 1 1 calc R U . . .
C422 C 0.7987(4) 0.6617(4) 0.77568(19) 0.066(2) Uani 1 1 d D U . . .
C423 C 0.7511(4) 0.6386(5) 0.7907(2) 0.088(3) Uani 1 1 d D U . . .
H423 H 0.756534 0.633318 0.810021 0.106 Uiso 1 1 calc R U . . .
C424 C 0.6955(4) 0.6232(6) 0.7774(2) 0.091(3) Uani 1 1 d D U . . .
H424 H 0.662782 0.606366 0.787463 0.109 Uiso 1 1 calc R U . . .
C425 C 0.6881(4) 0.6323(4) 0.7496(2) 0.075(3) Uani 1 1 d D U . . .
C426 C 0.7353(4) 0.6549(5) 0.7346(2) 0.082(3) Uani 1 1 d D U . . .
H426 H 0.729510 0.660468 0.715320 0.098 Uiso 1 1 calc R U . . .
C427 C 0.7912(4) 0.6697(5) 0.7477(2) 0.076(3) Uani 1 1 d D U . . .
H427 H 0.824042 0.685328 0.737445 0.091 Uiso 1 1 calc R U . . .
C428 C 0.6044(4) 0.6514(4) 0.7214(2) 0.076(3) Uani 1 1 d D U . . .
C429 C 0.5629(4) 0.6276(4) 0.7005(2) 0.080(3) Uani 1 1 d D U . . .
H429 H 0.556203 0.587533 0.696234 0.096 Uiso 1 1 calc R U . . .
C430 C 0.5320(5) 0.6643(4) 0.6862(2) 0.086(3) Uani 1 1 d D U . . .
C432 C 0.5383(5) 0.7220(4) 0.6927(2) 0.088(3) Uani 1 1 d D U . . .
H432 H 0.515001 0.746129 0.683155 0.106 Uiso 1 1 calc R U . . .
C433 C 0.5798(5) 0.7433(4) 0.7137(2) 0.084(3) Uani 1 1 d D U . . .
C434 C 0.6121(4) 0.7088(4) 0.7285(2) 0.078(3) Uani 1 1 d D U . . .
H434 H 0.639289 0.724246 0.743314 0.094 Uiso 1 1 calc R U . . .
C435 C 0.4932(5) 0.5954(4) 0.6503(2) 0.089(3) Uani 1 1 d D U . . .
C436 C 0.5367(5) 0.5965(5) 0.6319(3) 0.095(3) Uani 1 1 d D U . . .
H436 H 0.566260 0.629796 0.630568 0.114 Uiso 1 1 calc R U . . .
C437 C 0.5369(5) 0.5485(4) 0.6155(2) 0.085(3) Uani 1 1 d D U . . .
H437 H 0.566736 0.548648 0.602672 0.102 Uiso 1 1 calc R U . . .
C438 C 0.4942(4) 0.5007(4) 0.61751(19) 0.069(2) Uani 1 1 d D U . . .
C439 C 0.4509(4) 0.5002(5) 0.6363(2) 0.081(3) Uani 1 1 d D U . . .
H439 H 0.421621 0.466650 0.637838 0.098 Uiso 1 1 calc R U . . .
C440 C 0.4499(5) 0.5474(4) 0.6527(2) 0.088(3) Uani 1 1 d D U . . .
H440 H 0.420036 0.547193 0.665522 0.105 Uiso 1 1 calc R U . . .
C441 C 0.4730(5) 0.4450(4) 0.5766(2) 0.082(3) Uani 1 1 d D U . . .
C442 C 0.4750(6) 0.3910(5) 0.5607(2) 0.100(3) Uani 1 1 d D U . . .
C443 C 0.4518(7) 0.3827(6) 0.5336(2) 0.131(5) Uani 1 1 d D U . . .
H443 H 0.433572 0.411311 0.524527 0.157 Uiso 1 1 calc R U . . .
C444 C 0.4557(10) 0.3322(7) 0.5202(3) 0.175(7) Uani 1 1 d D U . . .
H444 H 0.440708 0.326114 0.501466 0.210 Uiso 1 1 calc R U . . .
C445 C 0.4811(8) 0.2904(8) 0.5336(3) 0.172(7) Uani 1 1 d D U . . .
H445 H 0.483579 0.255061 0.524557 0.206 Uiso 1 1 calc R U . . .
C446 C 0.5031(8) 0.3019(6) 0.5608(3) 0.143(5) Uani 1 1 d D U . . .
H446 H 0.521506 0.273632 0.570026 0.172 Uiso 1 1 calc R U . . .
C447 C 0.4456(5) 0.4906(5) 0.5620(2) 0.086(3) Uani 1 1 d D U . . .
C448 C 0.3909(5) 0.5014(6) 0.5682(3) 0.111(4) Uani 1 1 d D U . . .
H448 H 0.369591 0.479638 0.581950 0.134 Uiso 1 1 calc R U . . .
C449 C 0.3670(6) 0.5439(6) 0.5544(3) 0.127(5) Uani 1 1 d D U . . .
H449 H 0.329676 0.552626 0.558758 0.152 Uiso 1 1 calc R U . . .
C450 C 0.3984(6) 0.5727(6) 0.5346(3) 0.122(4) Uani 1 1 d D U . . .
H450 H 0.383406 0.602441 0.524796 0.146 Uiso 1 1 calc R U . . .
C451 C 0.4530(6) 0.5588(7) 0.5287(3) 0.137(5) Uani 1 1 d D U . . .
H451 H 0.474222 0.579420 0.514566 0.164 Uiso 1 1 calc R U . . .
C452 C 0.5801(5) 0.8421(4) 0.7033(2) 0.082(3) Uani 1 1 d D U . . .
C453 C 0.6147(5) 0.8495(5) 0.6813(2) 0.093(3) Uani 1 1 d D U . . .
H453 H 0.642442 0.824649 0.678681 0.112 Uiso 1 1 calc R U . . .
C454 C 0.6097(5) 0.8928(5) 0.6629(2) 0.089(3) Uani 1 1 d D U . . .
H454 H 0.634492 0.898397 0.647777 0.107 Uiso 1 1 calc R U . . .
C455 C 0.5685(5) 0.9282(4) 0.6664(2) 0.077(3) Uani 1 1 d D U . . .
C456 C 0.5346(5) 0.9205(5) 0.6890(2) 0.082(3) Uani 1 1 d D U . . .
H456 H 0.506281 0.944829 0.691576 0.099 Uiso 1 1 calc R U . . .
C457 C 0.5409(5) 0.8780(5) 0.7078(2) 0.084(3) Uani 1 1 d D U . . .
H457 H 0.518352 0.873905 0.723746 0.101 Uiso 1 1 calc R U . . .
C458 C 0.5848(5) 1.0214(4) 0.6469(2) 0.089(3) Uani 1 1 d D U . . .
C459 C 0.5731(5) 1.0604(4) 0.62356(18) 0.110(4) Uani 1 1 d D U . . .
C460 C 0.6101(5) 1.1123(4) 0.6199(3) 0.161(6) Uani 1 1 d D U . . .
H460 H 0.643234 1.125036 0.632519 0.193 Uiso 1 1 calc R U . . .
C461 C 0.5978(6) 1.1449(4) 0.5976(3) 0.201(9) Uani 1 1 d D U . . .
H461 H 0.622744 1.180662 0.594481 0.241 Uiso 1 1 calc R U . . .
C462 C 0.5492(7) 1.1257(5) 0.5797(3) 0.192(8) Uani 1 1 d D U . . .
H462 H 0.540051 1.147887 0.564228 0.230 Uiso 1 1 calc R U . . .
C463 C 0.5138(5) 1.0731(5) 0.5847(2) 0.150(6) Uani 1 1 d D U . . .
H463 H 0.480216 1.059810 0.572468 0.181 Uiso 1 1 calc R U . . .
C464 C 0.6243(4) 1.0471(4) 0.6707(2) 0.119(4) Uani 1 1 d D U . . .
C465 C 0.6832(5) 1.0433(5) 0.6690(3) 0.193(7) Uani 1 1 d D U . . .
H465 H 0.696125 1.023533 0.654047 0.232 Uiso 1 1 calc R U . . .
C466 C 0.7228(4) 1.0689(7) 0.6898(4) 0.250(9) Uani 1 1 d D U . . .
H466 H 0.763758 1.066882 0.689409 0.300 Uiso 1 1 calc R U . . .
C467 C 0.7025(6) 1.0977(7) 0.7112(3) 0.258(10) Uani 1 1 d D U . . .
H467 H 0.729414 1.115892 0.725544 0.310 Uiso 1 1 calc R U . . .
C468 C 0.6425(7) 1.0997(6) 0.7114(2) 0.216(8) Uani 1 1 d D U . . .
H468 H 0.628622 1.119320 0.726167 0.259 Uiso 1 1 calc R U . . .
S1A S 0.1755(2) 0.3633(2) 0.83407(11) 0.1049(14) Uani 0.791(5) 1 d D U P A 1
F1A F 0.2377(6) 0.3112(6) 0.8685(3) 0.161(4) Uani 0.791(5) 1 d D U P A 1
F2A F 0.2528(6) 0.2977(6) 0.8259(3) 0.157(4) Uani 0.791(5) 1 d D U P A 1
F3A F 0.1745(6) 0.2530(5) 0.8404(3) 0.158(4) Uani 0.791(5) 1 d D U P A 1
O1A O 0.1354(6) 0.3624(6) 0.8548(3) 0.144(4) Uani 0.791(5) 1 d D U P A 1
O2A O 0.2267(5) 0.4100(5) 0.8368(3) 0.129(4) Uani 0.791(5) 1 d D U P A 1
O3A O 0.1496(6) 0.3493(7) 0.8071(3) 0.138(4) Uani 0.791(5) 1 d D U P A 1
C1A C 0.2154(7) 0.2994(7) 0.8427(3) 0.122(3) Uani 0.791(5) 1 d D U P A 1
S1U S 0.2079(9) 0.3340(9) 0.8195(4) 0.123(3) Uani 0.209(5) 1 d D U P A 2
F1U F 0.1429(14) 0.2657(16) 0.8576(8) 0.133(7) Uiso 0.209(5) 1 d D U P A 2
F2U F 0.1975(19) 0.3392(16) 0.8764(7) 0.145(6) Uiso 0.209(5) 1 d D U P A 2
F3U F 0.2380(17) 0.2703(19) 0.8604(9) 0.159(6) Uiso 0.209(5) 1 d D U P A 2
C1U C 0.1938(15) 0.3006(14) 0.8566(5) 0.126(4) Uiso 0.209(5) 1 d D U P A 2
O1U O 0.1521(15) 0.3150(18) 0.8031(8) 0.111(7) Uiso 0.209(5) 1 d D U P A 2
O2U O 0.2306(19) 0.3926(12) 0.8215(9) 0.116(7) Uiso 0.209(5) 1 d D U P A 2
O3U O 0.2510(18) 0.304(2) 0.8088(9) 0.140(7) Uiso 0.209(5) 1 d D U P A 2
S1B S 0.7364(5) 0.7637(4) 0.6449(2) 0.134(2) Uani 0.477(3) 1 d D U P B 1
F1B F 0.6829(10) 0.6783(10) 0.6105(4) 0.151(4) Uani 0.477(3) 1 d D U P B 1
F2B F 0.6702(8) 0.6622(8) 0.6534(4) 0.149(4) Uani 0.477(3) 1 d D U P B 1
F3B F 0.7573(9) 0.6598(9) 0.6417(4) 0.147(4) Uani 0.477(3) 1 d D U P B 1
O1B O 0.7809(9) 0.7770(10) 0.6260(5) 0.145(4) Uani 0.477(3) 1 d D U P B 1
O2B O 0.6832(9) 0.7848(10) 0.6390(5) 0.140(4) Uani 0.477(3) 1 d D U P B 1
O3B O 0.7638(11) 0.7596(11) 0.6730(4) 0.150(4) Uani 0.477(3) 1 d D U P B 1
C1B C 0.7084(10) 0.6805(9) 0.6357(5) 0.137(3) Uani 0.477(3) 1 d D U P B 1
S1J S 0.7119(6) 0.7154(6) 0.6211(3) 0.136(3) Uani 0.348(3) 1 d D U P C 2
F1J F 0.7744(11) 0.6902(10) 0.6663(5) 0.142(6) Uiso 0.348(3) 1 d D U P C 2
F2J F 0.7780(12) 0.7823(10) 0.6596(6) 0.151(6) Uiso 0.348(3) 1 d D U P C 2
F3J F 0.6983(11) 0.7249(12) 0.6768(5) 0.143(5) Uiso 0.348(3) 1 d D U P C 2
C1J C 0.7439(11) 0.7319(11) 0.6612(5) 0.139(4) Uiso 0.348(3) 1 d D U P C 2
O1J O 0.7697(11) 0.7263(14) 0.6104(6) 0.137(6) Uiso 0.348(3) 1 d D U P C 2
O2J O 0.6749(14) 0.6594(11) 0.6259(7) 0.145(5) Uiso 0.348(3) 1 d D U P C 2
O3J O 0.6786(12) 0.7589(12) 0.6162(6) 0.139(5) Uiso 0.348(3) 1 d D U P C 2
S1JJ S 0.6842(11) 0.7259(11) 0.6544(5) 0.136(3) Uani 0.174(3) 1 d D U P D 3
F1JJ F 0.7954(15) 0.705(2) 0.6393(9) 0.143(6) Uiso 0.174(3) 1 d D U P D 3
F2JJ F 0.734(2) 0.708(2) 0.6039(7) 0.135(6) Uiso 0.174(3) 1 d D U P D 3
F3JJ F 0.724(2) 0.6362(15) 0.6308(10) 0.146(5) Uiso 0.174(3) 1 d D U P D 3
C1JJ C 0.7400(15) 0.6936(16) 0.6301(7) 0.138(4) Uiso 0.174(3) 1 d D U P D 3
O1JJ O 0.653(2) 0.757(2) 0.6359(10) 0.134(6) Uiso 0.174(3) 1 d D U P D 3
O2JJ O 0.724(2) 0.763(2) 0.6742(10) 0.143(6) Uiso 0.174(3) 1 d D U P D 3
O3JJ O 0.657(2) 0.6771(19) 0.6677(11) 0.146(7) Uiso 0.174(3) 1 d D U P D 3
S1C S 0.9121(5) 0.5913(5) 0.8774(3) 0.157(4) Uani 0.453(8) 1 d D U P E 1
F1C F 0.8663(10) 0.5193(8) 0.9141(5) 0.147(8) Uiso 0.453(8) 1 d D U P E 1
F2C F 0.8600(10) 0.6122(9) 0.9206(4) 0.121(7) Uiso 0.453(8) 1 d D U P E 1
F3C F 0.9480(10) 0.5801(11) 0.9282(5) 0.184(9) Uiso 0.453(8) 1 d D U P E 1
O1C O 0.9504(6) 0.5584(6) 0.8688(3) 0.063(4) Uiso 0.453(8) 1 d D U P E 1
O2C O 0.9412(15) 0.6536(9) 0.8829(6) 0.137(9) Uiso 0.453(8) 1 d D U P E 1
O3C O 0.8571(9) 0.5914(10) 0.8612(4) 0.106(7) Uiso 0.453(8) 1 d D U P E 1
C1C C 0.8960(10) 0.5739(9) 0.9157(4) 0.096(5) Uiso 0.453(8) 1 d D U P E 1
S1L S 0.8623(6) 0.5678(7) 0.8962(3) 0.103(4) Uani 0.249(7) 1 d D U P F 2
F1L F 0.9787(13) 0.5999(15) 0.9127(7) 0.104(11) Uiso 0.249(7) 1 d D U P F 2
F2L F 0.9276(19) 0.6693(16) 0.9163(9) 0.221(13) Uiso 0.249(7) 1 d D U P F 2
F3L F 0.9540(18) 0.6510(17) 0.8776(7) 0.132(11) Uiso 0.249(7) 1 d D U P F 2
C1L C 0.9380(12) 0.6255(13) 0.9003(7) 0.143(7) Uiso 0.249(7) 1 d D U P F 2
O1L O 0.8372(17) 0.5824(18) 0.8685(6) 0.107(10) Uiso 0.249(7) 1 d D U P F 2
O2L O 0.873(2) 0.5131(12) 0.8977(10) 0.146(12) Uiso 0.249(7) 1 d D U P F 2
O3L O 0.8322(16) 0.5910(17) 0.9169(7) 0.124(11) Uiso 0.249(7) 1 d D U P F 2
S1CC S 0.9172(7) 0.6071(8) 0.9014(4) 0.135(4) Uani 0.262(8) 1 d D U P G 3
C1CC C 0.8713(13) 0.5334(12) 0.8825(6) 0.128(7) Uiso 0.262(8) 1 d D U P G 3
F1CC F 0.9119(15) 0.5145(16) 0.8688(7) 0.178(12) Uiso 0.262(8) 1 d D U P G 3
F2CC F 0.8292(13) 0.5489(15) 0.8661(6) 0.127(8) Uiso 0.262(8) 1 d D U P G 3
F3CC F 0.8464(16) 0.5024(14) 0.9023(7) 0.148(11) Uiso 0.262(8) 1 d D U P G 3
O1CC O 0.8712(15) 0.6288(17) 0.9145(8) 0.118(10) Uiso 0.262(8) 1 d D U P G 3
O2CC O 0.9660(12) 0.5873(14) 0.9156(7) 0.062(8) Uiso 0.262(8) 1 d D U P G 3
O3CC O 0.935(2) 0.642(2) 0.8779(8) 0.153(12) Uiso 0.262(8) 1 d D U P G 3
S1D S 0.6197(4) 0.2267(4) 0.53690(16) 0.126(3) Uani 0.586(8) 1 d D U P H 1
F1D F 0.6449(7) 0.2500(7) 0.4845(3) 0.149(5) Uani 0.586(8) 1 d D U P H 1
F2D F 0.7037(7) 0.3016(8) 0.5135(4) 0.164(5) Uani 0.586(8) 1 d D U P H 1
F3D F 0.6135(8) 0.3174(7) 0.5070(4) 0.156(5) Uani 0.586(8) 1 d D U P H 1
O1D O 0.6623(8) 0.1905(8) 0.5390(4) 0.145(5) Uani 0.586(8) 1 d D U P H 1
O2D O 0.5598(7) 0.2010(8) 0.5262(4) 0.122(4) Uani 0.586(8) 1 d D U P H 1
O3D O 0.6170(8) 0.2662(7) 0.5597(3) 0.135(5) Uani 0.586(8) 1 d D U P H 1
C1D C 0.6477(9) 0.2793(9) 0.5082(4) 0.137(4) Uani 0.586(8) 1 d D U P H 1
S1DD S 0.6141(11) 0.262(2) 0.5270(10) 0.134(4) Uiso 0.105(7) 1 d D U P I 2
F1DD F 0.707(3) 0.237(3) 0.4965(11) 0.154(7) Uiso 0.105(7) 1 d D U P I 2
F2DD F 0.710(3) 0.201(3) 0.5377(15) 0.146(11) Uiso 0.105(7) 1 d D U P I 2
F3DD F 0.740(2) 0.290(3) 0.5310(17) 0.166(11) Uiso 0.105(7) 1 d D U P I 2
C1DD C 0.6984(16) 0.245(2) 0.5229(11) 0.137(5) Uiso 0.105(7) 1 d D U P I 2
O1DD O 0.6192(16) 0.286(4) 0.5538(13) 0.129(8) Uiso 0.105(7) 1 d D U P I 2
O2DD O 0.607(3) 0.298(4) 0.5042(16) 0.149(7) Uiso 0.105(7) 1 d D U P I 2
O3DD O 0.579(3) 0.205(3) 0.524(2) 0.124(8) Uiso 0.105(7) 1 d D U P I 2
S1F S 1.2443(6) 0.7918(8) 0.7325(3) 0.088(4) Uani 0.304(10) 1 d D U P J 1
F1F F 1.1436(11) 0.7194(9) 0.7464(6) 0.116(8) Uiso 0.304(10) 1 d D U P J 1
F2F F 1.1623(9) 0.8044(10) 0.7672(4) 0.069(6) Uiso 0.304(10) 1 d D U P J 1
F3F F 1.1316(10) 0.7927(12) 0.7219(5) 0.092(7) Uiso 0.304(10) 1 d D U P J 1
O1F O 1.2441(13) 0.7547(13) 0.7088(5) 0.099(8) Uiso 0.304(10) 1 d D U P J 1
O2F O 1.2449(15) 0.8510(10) 0.7280(7) 0.128(10) Uiso 0.304(10) 1 d D U P J 1
O3F O 1.2776(14) 0.7762(15) 0.7564(6) 0.105(9) Uiso 0.304(10) 1 d D U P J 1
C1F C 1.1599(11) 0.7741(11) 0.7442(5) 0.111(7) Uiso 0.304(10) 1 d D U P J 1
S1W S 1.2352(5) 0.7567(6) 0.7323(2) 0.098(3) Uani 0.412(10) 1 d D U P K 2
F3W F 1.1239(8) 0.7681(10) 0.7289(4) 0.118(7) Uiso 0.412(10) 1 d D U P K 2
F2W F 1.1530(9) 0.7388(10) 0.7680(5) 0.138(7) Uiso 0.412(10) 1 d D U P K 2
F1W F 1.1832(10) 0.8303(9) 0.7586(5) 0.132(7) Uiso 0.412(10) 1 d D U P K 2
C1W C 1.1634(10) 0.7775(10) 0.7502(5) 0.115(8) Uiso 0.412(10) 1 d D U P K 2
O1W O 1.2104(10) 0.7007(8) 0.7213(4) 0.114(7) Uiso 0.412(10) 1 d D U P K 2
O2W O 1.2445(11) 0.8050(10) 0.7136(6) 0.121(8) Uiso 0.412(10) 1 d D U P K 2
O3W O 1.2702(8) 0.7520(9) 0.7577(3) 0.073(6) Uiso 0.412(10) 1 d D U P K 2
S1FF S 1.1861(9) 0.7620(9) 0.7460(4) 0.107(5) Uani 0.188(8) 1 d D U P L 3
F1FF F 1.2803(18) 0.8495(13) 0.7367(8) 0.124(11) Uiso 0.188(8) 1 d D U P L 3
F3FF F 1.2606(12) 0.7831(15) 0.7050(5) 0.059(8) Uiso 0.188(8) 1 d D U P L 3
O2FF O 1.153(2) 0.795(2) 0.7248(10) 0.140(14) Uiso 0.188(8) 1 d D U P L 3
C1FF C 1.2667(13) 0.7938(14) 0.7324(6) 0.104(8) Uiso 0.188(8) 1 d D U P L 3
F2FF F 1.3032(16) 0.7673(19) 0.7473(8) 0.138(11) Uiso 0.188(8) 1 d D U P L 3
O1FF O 1.178(2) 0.780(2) 0.7720(7) 0.124(12) Uiso 0.188(8) 1 d D U P L 3
O3FF O 1.178(2) 0.7044(12) 0.7383(9) 0.105(10) Uiso 0.188(8) 1 d D U P L 3
S1G S 0.0905(3) 0.0870(3) 0.60917(16) 0.129(3) Uani 0.612(7) 1 d D U P M 1
F1G F 0.0513(10) 0.0232(11) 0.6519(5) 0.247(11) Uiso 0.612(7) 1 d D U P M 1
F2G F 0.1448(11) 0.0526(12) 0.6552(5) 0.277(13) Uiso 0.612(7) 1 d D U P M 1
F3G F 0.1122(9) -0.0123(8) 0.6245(4) 0.207(8) Uiso 0.612(7) 1 d D U P M 1
O1G O 0.0392(8) 0.0619(9) 0.5949(4) 0.167(7) Uiso 0.612(7) 1 d D U P M 1
O2G O 0.1460(8) 0.0928(8) 0.5969(4) 0.152(7) Uiso 0.612(7) 1 d D U P M 1
O3G O 0.0830(7) 0.1361(7) 0.6264(3) 0.139(6) Uiso 0.612(7) 1 d D U P M 1
C1G C 0.1001(11) 0.0312(10) 0.6395(4) 0.172(12) Uiso 0.612(7) 1 d D U P M 1
S1H S 0.1050(7) -0.1319(7) 0.8838(3) 0.105(3) Uani 0.290(3) 1 d D U P N 1
F1H F 0.0647(12) -0.1150(13) 0.8333(6) 0.130(7) Uiso 0.290(3) 1 d D U P N 1
F2H F 0.0931(13) -0.0374(10) 0.8551(6) 0.117(6) Uiso 0.290(3) 1 d D U P N 1
F3H F 0.1620(11) -0.0831(14) 0.8413(6) 0.155(7) Uiso 0.290(3) 1 d D U P N 1
O1H O 0.1344(17) -0.0912(14) 0.9052(6) 0.116(6) Uiso 0.290(3) 1 d D U P N 1
O2H O 0.1308(13) -0.1821(11) 0.8791(6) 0.111(6) Uiso 0.290(3) 1 d D U P N 1
O3H O 0.0433(10) -0.1483(14) 0.8870(7) 0.109(6) Uiso 0.290(3) 1 d D U P N 1
C1H C 0.1077(11) -0.0884(11) 0.8500(5) 0.112(3) Uiso 0.290(3) 1 d D U P N 1
S1E S 0.0917(4) -0.1091(4) 0.8712(2) 0.108(2) Uani 0.451(3) 1 d D U P O 2
F1E F 0.2022(8) -0.0998(8) 0.8891(4) 0.133(5) Uiso 0.451(3) 1 d D U P O 2
F2E F 0.1474(8) -0.1778(8) 0.9038(4) 0.140(5) Uiso 0.451(3) 1 d D U P O 2
F3E F 0.1439(10) -0.0957(9) 0.9236(4) 0.151(7) Uiso 0.451(3) 1 d D U P O 2
C1E C 0.1542(9) -0.1212(10) 0.9017(4) 0.115(4) Uiso 0.451(3) 1 d D U P O 2
O1E O 0.1114(9) -0.1381(9) 0.8481(4) 0.120(4) Uiso 0.451(3) 1 d D U P O 2
O2E O 0.0359(8) -0.1308(10) 0.8805(5) 0.120(5) Uiso 0.451(3) 1 d D U P O 2
O3E O 0.1013(8) -0.0460(7) 0.8716(4) 0.092(5) Uiso 0.451(3) 1 d D U P O 2
S1HH S 0.1237(7) -0.1333(7) 0.8826(4) 0.102(3) Uani 0.259(3) 1 d D U P P 3
O1HH O 0.0782(14) -0.1859(12) 0.8846(7) 0.116(5) Uiso 0.259(3) 1 d D U P P 3
C1HH C 0.0859(13) -0.0861(11) 0.8546(6) 0.115(4) Uiso 0.259(3) 1 d D U P P 3
F1HH F 0.0402(12) -0.0723(14) 0.8655(6) 0.140(6) Uiso 0.259(3) 1 d D U P P 3
F2HH F 0.0880(15) -0.1155(14) 0.8312(6) 0.124(7) Uiso 0.259(3) 1 d D U P P 3
F3HH F 0.1260(14) -0.0371(11) 0.8545(7) 0.124(7) Uiso 0.259(3) 1 d D U P P 3
O2HH O 0.1721(12) -0.1407(15) 0.8686(7) 0.125(6) Uiso 0.259(3) 1 d D U P P 3
O3HH O 0.129(2) -0.1043(17) 0.9091(6) 0.118(6) Uiso 0.259(3) 1 d D U P P 3
S1I S 0.4580(7) 1.1651(6) 0.6949(3) 0.210(5) Uani 0.506(10) 1 d D U P Q 1
F1I F 0.5349(12) 1.2583(13) 0.7149(7) 0.232(9) Uiso 0.506(10) 1 d D U P Q 1
F2I F 0.4459(12) 1.2461(13) 0.7300(6) 0.227(9) Uiso 0.506(10) 1 d D U P Q 1
F3I F 0.5147(13) 1.2007(14) 0.7476(5) 0.254(10) Uiso 0.506(10) 1 d D U P Q 1
O1I O 0.4380(13) 1.2070(12) 0.6746(6) 0.210(9) Uiso 0.506(10) 1 d D U P Q 1
O2I O 0.4991(13) 1.1388(13) 0.6821(7) 0.220(9) Uiso 0.506(10) 1 d D U P Q 1
O3I O 0.4088(12) 1.1285(12) 0.7066(7) 0.213(9) Uiso 0.506(10) 1 d D U P Q 1
C1I C 0.4919(12) 1.2201(12) 0.7252(5) 0.220(6) Uiso 0.506(10) 1 d D U P Q 1
S1II S 0.4775(11) 1.2405(9) 0.7122(6) 0.218(5) Uani 0.292(9) 1 d D U P R 3
O1II O 0.442(2) 1.241(2) 0.6883(8) 0.200(9) Uiso 0.292(9) 1 d D U P R 3
C1II C 0.4741(17) 1.1528(12) 0.7181(8) 0.215(7) Uiso 0.292(9) 1 d D U P R 3
O2II O 0.5409(14) 1.252(2) 0.7076(13) 0.236(10) Uiso 0.292(9) 1 d D U P R 3
F3II F 0.4194(16) 1.1314(16) 0.7228(10) 0.213(9) Uiso 0.292(9) 1 d D U P R 3
O3II O 0.466(3) 1.258(2) 0.7387(8) 0.239(10) Uiso 0.292(9) 1 d D U P R 3
F1II F 0.493(3) 1.127(2) 0.6975(10) 0.30(3) Uiso 0.292(9) 1 d D U P R 3
F2II F 0.5126(18) 1.1480(18) 0.7389(9) 0.224(17) Uiso 0.292(9) 1 d D U P R 3
S1K S 0.4577(5) 0.9460(5) 0.7762(3) 0.181(4) Uani 0.563(8) 1 d D U P S 1
F1K F 0.5055(10) 1.0597(10) 0.7699(5) 0.213(7) Uiso 0.563(8) 1 d D U P S 1
F2K F 0.4112(9) 1.0320(9) 0.7538(4) 0.186(6) Uiso 0.563(8) 1 d D U P S 1
F3K F 0.4806(9) 1.0110(9) 0.7319(4) 0.185(6) Uiso 0.563(8) 1 d D U P S 1
O1K O 0.4477(12) 0.9610(12) 0.8038(4) 0.204(8) Uiso 0.563(8) 1 d D U P S 1
O2K O 0.4045(10) 0.9147(11) 0.7604(5) 0.205(8) Uiso 0.563(8) 1 d D U P S 1
O3K O 0.5122(10) 0.9277(12) 0.7719(6) 0.215(7) Uiso 0.563(8) 1 d D U P S 1
C1K C 0.4647(11) 1.0227(10) 0.7563(5) 0.197(6) Uiso 0.563(8) 1 d D U P S 1
S1Z S 0.4710(16) 0.9929(16) 0.7640(8) 0.186(5) Uani 0.145(6) 1 d D U P T 2
F1Z F 0.546(2) 1.090(3) 0.7454(16) 0.225(15) Uiso 0.145(6) 1 d D U P T 2
F2Z F 0.469(4) 1.112(2) 0.7616(14) 0.227(15) Uiso 0.145(6) 1 d D U P T 2
F3Z F 0.464(3) 1.073(3) 0.7208(10) 0.183(14) Uiso 0.145(6) 1 d D U P T 2
C1Z C 0.488(2) 1.0737(17) 0.7461(10) 0.201(8) Uiso 0.145(6) 1 d D U P T 2
O2Z O 0.533(2) 0.985(3) 0.7666(17) 0.207(8) Uiso 0.145(6) 1 d D U P T 2
O1Z O 0.451(4) 1.006(3) 0.7897(10) 0.202(8) Uiso 0.145(6) 1 d D U P T 2
O3Z O 0.436(3) 0.961(2) 0.7425(13) 0.198(8) Uiso 0.145(6) 1 d D U P T 2
S1M S 0.1992(2) 0.5305(2) 0.62086(14) 0.1223(17) Uani 0.783(6) 1 d D U P U 1
F1M F 0.2739(8) 0.4688(7) 0.6456(3) 0.194(4) Uani 0.783(6) 1 d D U P U 1
F2M F 0.3127(5) 0.5409(6) 0.6213(3) 0.154(4) Uani 0.783(6) 1 d D U P U 1
F3M F 0.2649(5) 0.4574(5) 0.6028(3) 0.144(3) Uani 0.783(6) 1 d D U P U 1
O1M O 0.2061(6) 0.5618(7) 0.6462(3) 0.153(4) Uani 0.783(6) 1 d D U P U 1
O2M O 0.1540(6) 0.4779(6) 0.6227(4) 0.151(4) Uani 0.783(6) 1 d D U P U 1
O3M O 0.2034(7) 0.5575(7) 0.5967(3) 0.160(4) Uani 0.783(6) 1 d D U P U 1
C1M C 0.2738(8) 0.4945(8) 0.6227(4) 0.144(3) Uani 0.783(6) 1 d D U P U 1
S1T S 0.2530(9) 0.4971(10) 0.6242(5) 0.145(4) Uani 0.217(6) 1 d D U P U 2
F1T F 0.1887(16) 0.5855(12) 0.6234(9) 0.131(6) Uiso 0.217(6) 1 d D U P U 2
F2T F 0.1476(15) 0.5057(17) 0.5992(7) 0.140(6) Uiso 0.217(6) 1 d D U P U 2
F3T F 0.1464(16) 0.4989(18) 0.6416(8) 0.154(6) Uiso 0.217(6) 1 d D U P U 2
C1T C 0.1760(13) 0.5294(13) 0.6223(7) 0.137(5) Uiso 0.217(6) 1 d D U P U 2
O2T O 0.2945(18) 0.532(2) 0.6413(10) 0.158(6) Uiso 0.217(6) 1 d D U P U 2
O1T O 0.258(2) 0.489(2) 0.5949(7) 0.144(7) Uiso 0.217(6) 1 d D U P U 2
O3T O 0.229(2) 0.4432(15) 0.6378(10) 0.157(6) Uiso 0.217(6) 1 d D U P U 2
S1N S 0.9865(5) 0.4476(6) 0.5277(3) 0.201(6) Uani 0.5 1 d D U P V -1
F1N F 0.9723(12) 0.4743(13) 0.4712(5) 0.224(10) Uani 0.5 1 d D U P V -1
F2N F 1.0607(9) 0.5011(12) 0.4897(6) 0.246(11) Uani 0.5 1 d D U P V -1
F3N F 0.9918(15) 0.5499(10) 0.4974(7) 0.258(11) Uani 0.5 1 d D U P V -1
O1N O 0.9986(11) 0.3931(10) 0.5182(6) 0.207(10) Uani 0.5 1 d D U P V -1
O2N O 1.0294(15) 0.4771(16) 0.5490(7) 0.282(15) Uani 0.5 1 d D U P V -1
O3N O 0.9270(10) 0.4483(16) 0.5335(7) 0.258(14) Uani 0.5 1 d D U P V -1
C1N C 1.0031(11) 0.4974(10) 0.4940(5) 0.194(9) Uani 0.5 1 d D U P V -1
N1S N -0.2837(9) 0.4861(9) 0.7580(5) 0.100(6) Uiso 0.5 1 d . U P W 1
C1S C -0.2902(13) 0.4780(13) 0.7855(7) 0.113(9) Uiso 0.5 1 d . U P W 1
C2S C -0.2975(10) 0.4693(12) 0.8071(7) 0.113(9) Uiso 0.5 1 d . U P W 1
H2S1 H -0.336216 0.477807 0.811532 0.170 Uiso 0.5 1 d R U P W 1
H2S2 H -0.266187 0.493490 0.818640 0.170 Uiso 0.5 1 d R U P W 1
H2S3 H -0.296218 0.428597 0.810601 0.170 Uiso 0.5 1 d R U P W 1
S1O S -0.3172(13) 0.4929(11) 0.8372(6) 0.210(7) Uani 0.236(7) 1 d D U P X 2
F1O F -0.361(2) 0.5920(19) 0.8430(10) 0.210(10) Uiso 0.236(7) 1 d D U P X 2
F2O F -0.373(2) 0.541(2) 0.8775(9) 0.222(10) Uiso 0.236(7) 1 d D U P X 2
F3O F -0.2870(19) 0.582(2) 0.8745(9) 0.215(10) Uiso 0.236(7) 1 d D U P X 2
C1O C -0.3351(18) 0.5588(15) 0.8594(8) 0.212(8) Uiso 0.236(7) 1 d D U P X 2
O1O O -0.363(2) 0.483(2) 0.8152(9) 0.216(12) Uiso 0.236(7) 1 d D U P X 2
O2O O -0.2599(17) 0.511(2) 0.8282(11) 0.201(12) Uiso 0.236(7) 1 d D U P X 2
O3O O -0.325(3) 0.4487(18) 0.8577(10) 0.223(11) Uiso 0.236(7) 1 d D U P X 2
S1Y S -0.3559(12) 0.5533(13) 0.8478(6) 0.203(7) Uani 0.211(7) 1 d D U P Y 3
C1Y C -0.2936(17) 0.5222(18) 0.8717(8) 0.217(8) Uiso 0.211(7) 1 d D U P Y 3
F1Y F -0.2408(17) 0.553(2) 0.8689(12) 0.233(12) Uiso 0.211(7) 1 d D U P Y 3
F2Y F -0.302(3) 0.522(3) 0.8982(8) 0.240(13) Uiso 0.211(7) 1 d D U P Y 3
F3Y F -0.291(2) 0.4685(18) 0.8658(12) 0.226(11) Uiso 0.211(7) 1 d D U P Y 3
O1Y O -0.373(3) 0.514(2) 0.8257(10) 0.222(10) Uiso 0.211(7) 1 d D U P Y 3
O2Y O -0.323(2) 0.6082(18) 0.8393(13) 0.217(11) Uiso 0.211(7) 1 d D U P Y 3
O3Y O -0.396(2) 0.561(3) 0.8669(11) 0.224(11) Uiso 0.211(7) 1 d D U P Y 3
S1P S -0.2919(10) 0.3127(9) 0.7675(4) 0.216(4) Uani 0.360(3) 1 d D U P Z 1
F1P F -0.3256(14) 0.2293(14) 0.7277(7) 0.218(8) Uiso 0.360(3) 1 d D U P Z 1
F2P F -0.2327(14) 0.2414(15) 0.7388(8) 0.203(7) Uiso 0.360(3) 1 d D U P Z 1
F3P F -0.2710(16) 0.3030(15) 0.7123(6) 0.213(7) Uiso 0.360(3) 1 d D U P Z 1
O1P O -0.2346(15) 0.3371(19) 0.7793(8) 0.214(7) Uiso 0.360(3) 1 d D U P Z 1
O2P O -0.3233(19) 0.2666(16) 0.7832(8) 0.228(9) Uiso 0.360(3) 1 d D U P Z 1
O3P O -0.3288(19) 0.3517(17) 0.7577(9) 0.216(8) Uiso 0.360(3) 1 d D U P Z 1
C1P C -0.2775(14) 0.2679(13) 0.7335(6) 0.214(5) Uiso 0.360(3) 1 d D U P Z 1
S1V S -0.2742(8) 0.3220(7) 0.7483(4) 0.201(4) Uani 0.416(3) 1 d D U P A 2
F1V F -0.3017(16) 0.2564(15) 0.7917(6) 0.240(8) Uiso 0.416(3) 1 d D U P A 2
F2V F -0.2423(13) 0.2244(13) 0.7617(7) 0.220(7) Uiso 0.416(3) 1 d D U P A 2
F3V F -0.3375(14) 0.2137(13) 0.7557(7) 0.235(9) Uiso 0.416(3) 1 d D U P A 2
O1V O -0.2476(16) 0.3100(17) 0.7233(6) 0.206(7) Uiso 0.416(3) 1 d D U P A 2
C1V C -0.2899(14) 0.2451(11) 0.7663(6) 0.219(5) Uiso 0.416(3) 1 d D U P A 2
O2V O -0.2303(15) 0.3584(14) 0.7658(8) 0.218(7) Uiso 0.416(3) 1 d D U P A 2
O3V O -0.3324(13) 0.3372(16) 0.7447(8) 0.217(7) Uiso 0.416(3) 1 d D U P A 2
S1VV S -0.2492(10) 0.2977(11) 0.7426(5) 0.198(4) Uani 0.225(3) 1 d D U P B 3
F1VV F -0.358(2) 0.294(3) 0.7132(9) 0.240(11) Uiso 0.225(3) 1 d D U P B 3
C1VV C -0.3380(13) 0.2860(18) 0.7389(9) 0.222(5) Uiso 0.225(3) 1 d D U P B 3
F2VV F -0.360(2) 0.319(2) 0.7561(11) 0.221(9) Uiso 0.225(3) 1 d D U P B 3
F3VV F -0.360(2) 0.2326(19) 0.7452(13) 0.221(11) Uiso 0.225(3) 1 d D U P B 3
O1VV O -0.224(2) 0.3540(16) 0.7363(14) 0.213(8) Uiso 0.225(3) 1 d D U P B 3
O2VV O -0.236(2) 0.254(2) 0.7231(12) 0.216(8) Uiso 0.225(3) 1 d D U P B 3
O3VV O -0.234(2) 0.277(3) 0.7700(9) 0.224(6) Uiso 0.225(3) 1 d D U P B 3
S1Q S 0.2754(10) -0.1739(9) 0.9728(5) 0.188(5) Uani 0.326(8) 1 d D U P C 1
O3Q O 0.2169(12) -0.1978(15) 0.9761(8) 0.166(8) Uiso 0.326(8) 1 d D U P C 1
O2Q O 0.3133(17) -0.1359(17) 0.9927(8) 0.201(7) Uiso 0.326(8) 1 d D U P C 1
C1Q C 0.3232(12) -0.2377(12) 0.9678(6) 0.200(5) Uiso 0.326(8) 1 d D U P C 1
F3Q F 0.3077(16) -0.2923(12) 0.9740(8) 0.198(8) Uiso 0.326(8) 1 d D U P C 1
F1Q F 0.3330(17) -0.2376(16) 0.9409(6) 0.211(9) Uiso 0.326(8) 1 d D U P C 1
F2Q F 0.3777(14) -0.2304(17) 0.9812(8) 0.232(10) Uiso 0.326(8) 1 d D U P C 1
O1Q O 0.2774(19) -0.1497(18) 0.9448(7) 0.217(7) Uiso 0.326(8) 1 d D U P C 1
S1QQ S 0.2852(11) -0.2394(13) 0.9679(5) 0.189(4) Uani 0.207(7) 1 d D U P D 2
F1QQ F 0.318(2) -0.1634(17) 1.0104(10) 0.208(9) Uiso 0.207(7) 1 d D U P D 2
O1QQ O 0.2284(17) -0.221(3) 0.9741(12) 0.185(7) Uiso 0.207(7) 1 d D U P D 2
F2QQ F 0.309(2) -0.2477(19) 1.0241(8) 0.185(13) Uiso 0.207(7) 1 d D U P D 2
F3QQ F 0.3867(13) -0.212(3) 1.0042(11) 0.231(12) Uiso 0.207(7) 1 d D U P D 2
C1QQ C 0.3281(12) -0.2159(15) 1.0037(6) 0.205(5) Uiso 0.207(7) 1 d D U P D 2
O2QQ O 0.283(3) -0.2992(16) 0.9651(12) 0.204(10) Uiso 0.207(7) 1 d D U P D 2
O3QQ O 0.314(3) -0.201(3) 0.9480(9) 0.197(7) Uiso 0.207(7) 1 d D U P D 2
S1X S 0.2980(8) -0.1883(8) 0.9786(4) 0.191(4) Uani 0.362(8) 1 d D U P E 3
C1X C 0.2875(14) -0.1013(11) 0.9721(7) 0.201(7) Uiso 0.362(8) 1 d D U P E 3
F2X F 0.2578(14) -0.0840(14) 0.9506(6) 0.218(11) Uiso 0.362(8) 1 d D U P E 3
F1X F 0.2672(15) -0.0759(14) 0.9922(6) 0.216(11) Uiso 0.362(8) 1 d D U P E 3
F3X F 0.3433(13) -0.0730(14) 0.9700(8) 0.229(12) Uiso 0.362(8) 1 d D U P E 3
O1X O 0.2920(17) -0.2042(16) 1.0028(6) 0.202(7) Uiso 0.362(8) 1 d D U P E 3
O2X O 0.2984(18) -0.2001(17) 0.9484(6) 0.195(7) Uiso 0.362(8) 1 d D U P E 3
O3X O 0.3677(10) -0.1658(17) 0.9785(6) 0.223(7) Uiso 0.362(8) 1 d D U P E 3
S1R S 0.5472(19) -0.082(2) 0.9374(11) 0.571(10) Uani 0.445(18) 1 d D U P F 1
F1R F 0.664(2) -0.045(3) 0.924(2) 0.571(12) Uiso 0.445(18) 1 d D U P F 1
F2R F 0.606(4) 0.002(4) 0.9017(16) 0.574(11) Uiso 0.445(18) 1 d D U P F 1
F3R F 0.627(4) 0.019(3) 0.9454(18) 0.579(15) Uiso 0.445(18) 1 d D U P F 1
O1R O 0.520(3) -0.100(4) 0.9116(14) 0.574(13) Uiso 0.445(18) 1 d D U P F 1
O2R O 0.578(3) -0.121(3) 0.9516(19) 0.572(13) Uiso 0.445(18) 1 d D U P F 1
O3R O 0.519(3) -0.048(3) 0.9553(18) 0.569(14) Uiso 0.445(18) 1 d D U P F 1
C1R C 0.617(2) -0.021(2) 0.9257(13) 0.577(9) Uiso 0.445(18) 1 d D U P F 1
S1RR S 0.605(3) -0.049(2) 0.9088(14) 0.524(9) Uani 0.244(15) 1 d D U P G 2
F1RR F 0.577(8) -0.144(4) 0.943(2) 0.572(14) Uiso 0.244(15) 1 d D U P G 2
F2RR F 0.541(6) -0.164(4) 0.902(3) 0.58(2) Uiso 0.244(15) 1 d D U P G 2
F3RR F 0.633(6) -0.163(3) 0.912(3) 0.55(3) Uiso 0.244(15) 1 d D U P G 2
O1RR O 0.626(8) -0.050(5) 0.8818(19) 0.587(12) Uiso 0.244(15) 1 d D U P G 2
O2RR O 0.550(4) -0.033(5) 0.912(4) 0.579(10) Uiso 0.244(15) 1 d D U P G 2
O3RR O 0.650(6) -0.030(4) 0.930(3) 0.582(11) Uiso 0.244(15) 1 d D U P G 2
C1RR C 0.588(4) -0.137(3) 0.9167(19) 0.571(16) Uiso 0.244(15) 1 d D U P G 2
S1AA S 0.5979(14) -0.0121(15) 0.9057(6) 0.518(8) Uani 0.339(17) 1 d D U P H 3
C1AA C 0.597(2) -0.051(3) 0.9428(8) 0.579(9) Uiso 0.339(17) 1 d D U P H 3
O1AA O 0.647(2) 0.034(3) 0.9076(17) 0.52(3) Uiso 0.339(17) 1 d D U P H 3
F3AA F 0.639(4) -0.082(5) 0.9453(18) 0.57(3) Uiso 0.339(17) 1 d D U P H 3
O2AA O 0.5401(16) 0.004(2) 0.9028(10) 0.220(19) Uiso 0.339(17) 1 d D U P H 3
F2AA F 0.546(3) -0.087(4) 0.9443(16) 0.48(3) Uiso 0.339(17) 1 d D U P H 3
F1AA F 0.603(5) -0.014(4) 0.9638(9) 0.52(4) Uiso 0.339(17) 1 d D U P H 3
O3AA O 0.608(4) -0.057(3) 0.8876(13) 0.59(3) Uiso 0.339(17) 1 d D U P H 3
S1S S 0.2822(11) 0.2203(10) 0.5749(5) 0.245(6) Uani 0.395(9) 1 d D U P I 1
F1S F 0.3836(13) 0.2788(18) 0.5616(8) 0.252(8) Uiso 0.395(9) 1 d D U P I 1
F2S F 0.3148(15) 0.2977(14) 0.5320(6) 0.205(9) Uiso 0.395(9) 1 d D U P I 1
F3S F 0.3378(18) 0.3391(13) 0.5717(8) 0.241(10) Uiso 0.395(9) 1 d D U P I 1
C1SS C 0.3280(14) 0.2887(12) 0.5581(6) 0.244(6) Uiso 0.395(9) 1 d D U P I 1
O2S O 0.2239(14) 0.2091(19) 0.5626(9) 0.249(8) Uiso 0.395(9) 1 d D U P I 1
O1S O 0.3119(19) 0.1711(15) 0.5678(10) 0.259(8) Uiso 0.395(9) 1 d D U P I 1
O3S O 0.292(2) 0.2303(19) 0.6036(6) 0.239(8) Uiso 0.395(9) 1 d D U P I 1
S1ZZ S 0.2698(11) 0.2711(11) 0.5759(5) 0.238(6) Uani 0.341(9) 1 d D U P J 2
C1ZZ C 0.3224(15) 0.2306(15) 0.5518(7) 0.246(6) Uiso 0.341(9) 1 d D U P J 2
F2ZZ F 0.3270(17) 0.2620(17) 0.5299(6) 0.217(10) Uiso 0.341(9) 1 d D U P J 2
F3ZZ F 0.3715(15) 0.227(2) 0.5667(8) 0.247(8) Uiso 0.341(9) 1 d D U P J 2
F1ZZ F 0.2948(19) 0.1772(14) 0.5469(9) 0.257(10) Uiso 0.341(9) 1 d D U P J 2
O1ZZ O 0.2260(17) 0.284(2) 0.5590(9) 0.255(9) Uiso 0.341(9) 1 d D U P J 2
O2ZZ O 0.272(2) 0.239(2) 0.5994(8) 0.246(8) Uiso 0.341(9) 1 d D U P J 2
O3ZZ O 0.315(2) 0.3271(16) 0.5785(11) 0.250(8) Uiso 0.341(9) 1 d D U P J 2
S1BB S 0.328(2) 0.250(2) 0.5707(10) 0.228(6) Uani 0.126(8) 1 d D U P K 3
F2BB F 0.242(4) 0.323(4) 0.574(2) 0.249(10) Uiso 0.126(8) 1 d D U P K 3
C1BB C 0.249(2) 0.277(3) 0.5598(15) 0.252(6) Uiso 0.126(8) 1 d D U P K 3
F1BB F 0.205(2) 0.234(4) 0.562(2) 0.254(9) Uiso 0.126(8) 1 d D U P K 3
F3BB F 0.250(4) 0.293(4) 0.5336(15) 0.242(13) Uiso 0.126(8) 1 d D U P K 3
O1BB O 0.317(4) 0.217(5) 0.5939(19) 0.254(8) Uiso 0.126(8) 1 d D U P K 3
O2BB O 0.365(3) 0.307(3) 0.574(2) 0.249(9) Uiso 0.126(8) 1 d D U P K 3
O3BB O 0.338(4) 0.223(5) 0.5456(16) 0.250(8) Uiso 0.126(8) 1 d D U P K 3
N2S N 0.7704(11) 0.2264(10) 0.4406(5) 0.201(8) Uani 1 1 d . U . . .
C3S C 0.7478(10) 0.2653(11) 0.4415(5) 0.160(7) Uani 1 1 d . U . . .
C4S C 0.7195(11) 0.3217(11) 0.4390(5) 0.204(9) Uani 1 1 d . U . . .
H4S1 H 0.750796 0.354990 0.436567 0.306 Uiso 1 1 calc R U . . .
H4S2 H 0.699472 0.327244 0.455872 0.306 Uiso 1 1 calc R U . . .
H4S3 H 0.690702 0.317898 0.423028 0.306 Uiso 1 1 calc R U . . .
N3S N 0.9841(8) 0.4325(9) 0.6226(5) 0.196(8) Uani 1 1 d . U . . .
C5S C 1.0042(8) 0.4790(10) 0.6198(4) 0.136(6) Uani 1 1 d . U . . .
C6S C 1.0327(9) 0.5364(9) 0.6164(5) 0.182(9) Uani 1 1 d . U . . .
N4S N 0.7514(6) 0.4266(6) 0.4928(3) 0.136(5) Uani 1 1 d . U . . .
C7S C 0.7733(7) 0.4585(7) 0.5094(3) 0.119(5) Uani 1 1 d . U . . .
C8S C 0.8018(6) 0.4985(8) 0.5306(3) 0.139(6) Uani 1 1 d . U . . .
H8S1 H 0.795013 0.537372 0.526006 0.209 Uiso 1 1 calc R U . . .
H8S2 H 0.844492 0.497935 0.531869 0.209 Uiso 1 1 calc R U . . .
H8S3 H 0.785282 0.487407 0.548364 0.209 Uiso 1 1 calc R U . . .
N5S N 0.7045(9) 1.0190(10) 0.7869(5) 0.228(10) Uani 1 1 d . U . . .
C9S C 0.6795(9) 0.9898(10) 0.7700(6) 0.197(10) Uani 1 1 d . U . . .
C10S C 0.6528(8) 0.9511(10) 0.7484(5) 0.200(10) Uani 1 1 d . U . . .
H10A H 0.666247 0.966027 0.730596 0.301 Uiso 1 1 calc R U . . .
H10B H 0.609555 0.947309 0.748299 0.301 Uiso 1 1 calc R U . . .
H10C H 0.664176 0.913284 0.751398 0.301 Uiso 1 1 calc R U . . .
N6S N 0.0718(9) 0.5951(8) 0.9824(4) 0.191(7) Uani 1 1 d . U . . .
C11S C 0.1004(7) 0.5724(7) 0.9687(4) 0.127(5) Uani 1 1 d . U . . .
C12S C 0.1299(9) 0.5432(9) 0.9508(4) 0.181(8) Uani 1 1 d . U . . .
H12A H 0.123300 0.502119 0.955210 0.271 Uiso 1 1 calc R U . . .
H12B H 0.172499 0.558642 0.952680 0.271 Uiso 1 1 calc R U . . .
H12C H 0.114912 0.547964 0.931686 0.271 Uiso 1 1 calc R U . . .
N7S N 0.2216(6) 0.0061(5) 0.7089(3) 0.126(4) Uani 1 1 d . U . . .
C13S C 0.2448(6) 0.0410(6) 0.7241(3) 0.091(4) Uani 1 1 d . U . . .
C14S C 0.2732(6) 0.0860(6) 0.7429(3) 0.112(4) Uani 1 1 d . U . . .
H14A H 0.261577 0.122580 0.737341 0.168 Uiso 1 1 calc R U . . .
H14B H 0.316299 0.089286 0.742661 0.168 Uiso 1 1 calc R U . . .
H14C H 0.260977 0.076885 0.761690 0.168 Uiso 1 1 calc R U . . .
N8S N 0.4459(7) 0.7726(9) 0.7784(4) 0.174(7) Uani 1 1 d . U . . .
C15S C 0.4284(7) 0.7772(8) 0.7576(5) 0.127(6) Uani 1 1 d . U . . .
C16S C 0.4067(8) 0.7788(9) 0.7293(4) 0.175(8) Uani 1 1 d . U . . .
H16A H 0.435962 0.768150 0.717259 0.262 Uiso 1 1 calc R U . . .
H16B H 0.399884 0.817780 0.725007 0.262 Uiso 1 1 calc R U . . .
H16C H 0.369336 0.751532 0.726395 0.262 Uiso 1 1 calc R U . . .
C20S C -0.2399(15) 0.1577(14) 0.8336(7) 0.132(11) Uiso 0.5 1 d . U P . .
H20A H -0.249536 0.175580 0.850718 0.197 Uiso 0.5 1 calc R U P . .
H20B H -0.226913 0.121079 0.837963 0.197 Uiso 0.5 1 calc R U P . .
H20C H -0.275172 0.150576 0.820790 0.197 Uiso 0.5 1 calc R U P . .
C19S C -0.2012(16) 0.1890(12) 0.8233(7) 0.129(10) Uiso 0.5 1 d . U P . .
N10S N -0.1592(13) 0.2328(13) 0.8139(6) 0.143(9) Uiso 0.5 1 d . U P . .
N11S N 0.6303(13) 0.3781(13) 0.9178(6) 0.142(8) Uiso 0.5 1 d D U P . .
C21S C 0.617(3) 0.345(2) 0.9351(10) 0.135(10) Uiso 0.264(14) 1 d D U P L 1
C22S C 0.600(3) 0.314(2) 0.9600(10) 0.137(16) Uiso 0.264(14) 1 d D U P L 1
H22A H 0.613056 0.338901 0.976274 0.205 Uiso 0.264(14) 1 calc R U P L 1
H22B H 0.618706 0.279751 0.961120 0.205 Uiso 0.264(14) 1 calc R U P L 1
H22C H 0.556746 0.302427 0.959313 0.205 Uiso 0.264(14) 1 calc R U P L 1
C22A C 0.5465(19) 0.4097(18) 0.8841(5) 0.092(14) Uiso 0.236(14) 1 d . U P L 2
H22D H 0.525936 0.437845 0.892586 0.137 Uiso 0.236(14) 1 calc R U P L 2
H22E H 0.517780 0.375400 0.878237 0.137 Uiso 0.236(14) 1 calc R U P L 2
H22F H 0.566348 0.426787 0.867979 0.137 Uiso 0.236(14) 1 calc R U P L 2
C21A C 0.593(3) 0.393(2) 0.9052(9) 0.127(10) Uiso 0.236(14) 1 d . U P L 2
N12S N 0.2491(10) 0.8965(10) 0.6160(4) 0.111(7) Uiso 0.5 1 d D U P . .
C24S C 0.1902(12) 0.8979(13) 0.6602(5) 0.118(9) Uiso 0.5 1 d D U P . .
H24A H 0.217068 0.891686 0.676010 0.177 Uiso 0.5 1 calc R U P . .
H24B H 0.156229 0.866264 0.658855 0.177 Uiso 0.5 1 calc R U P . .
H24C H 0.176278 0.934460 0.662808 0.177 Uiso 0.5 1 calc R U P . .
C23S C 0.2219(12) 0.8998(13) 0.6347(5) 0.111(9) Uiso 0.5 1 d D U P . .
N13S N 0.7470(16) 1.0505(15) 0.5115(7) 0.200(13) Uiso 0.540(16) 1 d D U P M 1
C25S C 0.7417(18) 1.0003(15) 0.5137(8) 0.172(9) Uiso 0.540(16) 1 d D U P M 1
C26S C 0.739(3) 0.9442(15) 0.5266(6) 0.180(12) Uiso 0.540(16) 1 d D U P M 1
H26A H 0.748546 0.916421 0.513288 0.269 Uiso 0.540(16) 1 calc R U P M 1
H26B H 0.698324 0.930973 0.532375 0.269 Uiso 0.540(16) 1 calc R U P M 1
H26C H 0.766773 0.947400 0.542801 0.269 Uiso 0.540(16) 1 calc R U P M 1
N13A N 0.755(3) 0.9497(18) 0.5229(8) 0.178(11) Uiso 0.460(16) 1 d D U P M 2
C25A C 0.757(2) 0.951(2) 0.4987(9) 0.179(10) Uiso 0.460(16) 1 d D U P M 2
C26A C 0.768(2) 0.934(2) 0.4708(8) 0.216(17) Uiso 0.460(16) 1 d D U P M 2
H26D H 0.744150 0.952360 0.457309 0.324 Uiso 0.460(16) 1 d R U P M 2
H26E H 0.759027 0.892276 0.468360 0.324 Uiso 0.460(16) 1 d R U P M 2
H26F H 0.810462 0.947588 0.468063 0.324 Uiso 0.460(16) 1 d R U P M 2
N14S N 0.4755(10) 0.2442(11) 0.6135(4) 0.174(12) Uiso 0.5 1 d D U P . .
C28S C 0.4101(19) 0.1437(14) 0.6193(10) 0.22(2) Uiso 0.5 1 d D U P . .
H28A H 0.438396 0.119313 0.625950 0.324 Uiso 0.5 1 d R U P . .
H28B H 0.391458 0.129016 0.601371 0.324 Uiso 0.5 1 d R U P . .
H28C H 0.379557 0.143281 0.632669 0.324 Uiso 0.5 1 d R U P . .
C27S C 0.440(2) 0.2017(16) 0.6158(12) 0.23(2) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
_geom_angle_publ_flag
N19 Cd1 N28 104.5(4) . . ?
N19 Cd1 N1 101.5(4) . . ?
N28 Cd1 N1 96.1(4) . . ?
N19 Cd1 N29 166.8(4) . . ?
N28 Cd1 N29 70.9(3) . . ?
N1 Cd1 N29 91.4(4) . . ?
N19 Cd1 N2 89.7(3) . . ?
N28 Cd1 N2 162.3(4) . . ?
N1 Cd1 N2 70.4(3) . . ?
N29 Cd1 N2 97.4(3) . . ?
N19 Cd1 N20 70.7(3) . . ?
N28 Cd1 N20 95.9(4) . . ?
N1 Cd1 N20 167.1(3) . . ?
N29 Cd1 N20 97.1(3) . . ?
N2 Cd1 N20 98.8(3) . . ?
N32 Cd2 N10 100.5(5) . . ?
N32 Cd2 N7 92.6(5) . . ?
N10 Cd2 N7 167.0(3) . . ?
N32 Cd2 N8 105.9(4) . . ?
N10 Cd2 N8 107.1(4) . . ?
N7 Cd2 N8 69.4(3) . . ?
N32 Cd2 N11 161.8(3) . . ?
N10 Cd2 N11 71.7(3) . . ?
N7 Cd2 N11 95.6(3) . . ?
N8 Cd2 N11 92.2(4) . . ?
N32 Cd2 N31 70.1(3) . . ?
N10 Cd2 N31 85.1(3) . . ?
N7 Cd2 N31 98.9(3) . . ?
N8 Cd2 N31 167.8(3) . . ?
N11 Cd2 N31 92.5(3) . . ?
N14 Cd3 N26 103.6(4) . . ?
N14 Cd3 N5 95.9(4) . . ?
N26 Cd3 N5 110.2(4) . . ?
N14 Cd3 N25 172.9(4) . . ?
N26 Cd3 N25 69.6(3) . . ?
N5 Cd3 N25 88.5(3) . . ?
N14 Cd3 N13 71.5(3) . . ?
N26 Cd3 N13 85.2(3) . . ?
N5 Cd3 N13 162.4(3) . . ?
N25 Cd3 N13 105.4(3) . . ?
N14 Cd3 N4 90.0(4) . . ?
N26 Cd3 N4 166.1(3) . . ?
N5 Cd3 N4 70.7(3) . . ?
N25 Cd3 N4 96.7(3) . . ?
N13 Cd3 N4 96.5(3) . . ?
N35 Cd4 N17 103.2(3) . . ?
N35 Cd4 N23 98.1(3) . . ?
N17 Cd4 N23 106.3(3) . . ?
N35 Cd4 N22 165.8(3) . . ?
N17 Cd4 N22 88.3(3) . . ?
N23 Cd4 N22 70.3(3) . . ?
N35 Cd4 N16 86.8(3) . . ?
N17 Cd4 N16 69.5(3) . . ?
N23 Cd4 N16 174.3(3) . . ?
N22 Cd4 N16 105.3(3) . . ?
N35 Cd4 N34 70.3(3) . . ?
N17 Cd4 N34 164.5(3) . . ?
N23 Cd4 N34 88.7(3) . . ?
N22 Cd4 N34 100.6(3) . . ?
N16 Cd4 N34 95.8(3) . . ?
N44 Cd5 N53 104.5(3) . . ?
N44 Cd5 N68 105.5(3) . . ?
N53 Cd5 N68 110.0(4) . . ?
N44 Cd5 N67 87.3(3) . . ?
N53 Cd5 N67 167.6(3) . . ?
N68 Cd5 N67 69.4(3) . . ?
N44 Cd5 N52 165.4(3) . . ?
N53 Cd5 N52 69.8(3) . . ?
N68 Cd5 N52 89.1(3) . . ?
N67 Cd5 N52 97.8(3) . . ?
N44 Cd5 N43 69.5(3) . . ?
N53 Cd5 N43 85.3(3) . . ?
N68 Cd5 N43 164.7(3) . . ?
N67 Cd5 N43 95.6(3) . . ?
N52 Cd5 N43 96.4(3) . . ?
N46 Cd6 N62 103.4(3) . . ?
N46 Cd6 N41 102.7(3) . . ?
N62 Cd6 N41 103.7(4) . . ?
N46 Cd6 N40 164.3(3) . . ?
N62 Cd6 N40 92.3(3) . . ?
N41 Cd6 N40 71.5(3) . . ?
N46 Cd6 N61 86.3(3) . . ?
N62 Cd6 N61 70.6(3) . . ?
N41 Cd6 N61 170.4(3) . . ?
N40 Cd6 N61 100.6(3) . . ?
N46 Cd6 N47 70.9(3) . . ?
N62 Cd6 N47 166.3(3) . . ?
N41 Cd6 N47 89.8(4) . . ?
N40 Cd6 N47 94.2(3) . . ?
N61 Cd6 N47 96.3(3) . . ?
N64 Cd7 N55 102.2(3) . . ?
N64 Cd7 N37 105.2(3) . . ?
N55 Cd7 N37 107.1(3) . . ?
N64 Cd7 N38 89.1(3) . . ?
N55 Cd7 N38 168.7(3) . . ?
N37 Cd7 N38 70.1(3) . . ?
N64 Cd7 N56 166.1(3) . . ?
N55 Cd7 N56 70.4(3) . . ?
N37 Cd7 N56 88.5(3) . . ?
N38 Cd7 N56 98.4(3) . . ?
N64 Cd7 N65 69.7(3) . . ?
N55 Cd7 N65 87.2(3) . . ?
N37 Cd7 N65 165.6(3) . . ?
N38 Cd7 N65 96.1(3) . . ?
N56 Cd7 N65 97.6(3) . . ?
N71 Cd8 N59 103.3(3) . . ?
N71 Cd8 N50 106.7(3) . . ?
N59 Cd8 N50 105.8(3) . . ?
N71 Cd8 N49 170.3(3) . . ?
N59 Cd8 N49 86.3(3) . . ?
N50 Cd8 N49 70.7(3) . . ?
N71 Cd8 N70 71.2(3) . . ?
N59 Cd8 N70 165.2(3) . . ?
N50 Cd8 N70 89.0(3) . . ?
N49 Cd8 N70 99.3(3) . . ?
N71 Cd8 N58 86.0(3) . . ?
N59 Cd8 N58 69.9(3) . . ?
N50 Cd8 N58 167.3(3) . . ?
N49 Cd8 N58 96.8(3) . . ?
N70 Cd8 N58 95.7(3) . . ?
C18 O1 C15 118.4(8) . . ?
C20 O2 C24 116.6(8) . . ?
C22 O3 C41 118.8(9) . . ?
C1 N1 C5 118.2(11) . . ?
C1 N1 Cd1 124.0(9) . . ?
C5 N1 Cd1 116.6(7) . . ?
C6 N2 C12 120.9(9) . . ?
C6 N2 Cd1 117.4(7) . . ?
C12 N2 Cd1 120.9(7) . . ?
C7 N3 C11 117.8(4) . . ?
C30 N4 C27 120.8(8) . . ?
C30 N4 Cd3 116.9(6) . . ?
C27 N4 Cd3 121.4(6) . . ?
C35 N5 C31 118.2(9) . . ?
C35 N5 Cd3 124.0(8) . . ?
C31 N5 Cd3 116.7(6) . . ?
C36 N6 C40 116.1(9) . . ?
C47 N7 C44 119.9(9) . . ?
C47 N7 Cd2 118.9(7) . . ?
C44 N7 Cd2 121.2(7) . . ?
C52 N8 C48 117.5(4) . . ?
C52 N8 Cd2 124.2(6) . . ?
C48 N8 Cd2 118.2(6) . . ?
C53 N9 C57 117.4(4) . . ?
N1 C1 C2 122.7(13) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 120.5(13) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 117.0(13) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
C5 C4 C3 120.2(12) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 121.4(10) . . ?
N1 C5 C6 115.8(10) . . ?
C4 C5 C6 122.7(10) . . ?
N2 C6 C7 125.6(9) . . ?
N2 C6 C5 118.9(9) . . ?
C7 C6 C5 115.5(9) . . ?
N3 C7 C8 123.5(4) . . ?
N3 C7 C6 118.0(7) . . ?
C8 C7 C6 118.5(7) . . ?
C9 C8 C7 118.0(4) . . ?
C9 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 118.8(4) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
N3 C11 C10 122.1(4) . . ?
N3 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C13 C12 C17 118.8(10) . . ?
C13 C12 N2 121.4(9) . . ?
C17 C12 N2 119.4(10) . . ?
C12 C13 C14 121.0(11) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 120.5(11) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 118.4(10) . . ?
C16 C15 O1 123.8(10) . . ?
C14 C15 O1 117.8(10) . . ?
C15 C16 C17 121.6(10) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C12 C17 C16 119.7(10) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C23 121.5(9) . . ?
C19 C18 O1 122.5(9) . . ?
C23 C18 O1 116.0(8) . . ?
C18 C19 C20 117.4(9) . . ?
C18 C19 H19 121.3 . . ?
C20 C19 H19 121.3 . . ?
C21 C20 C19 123.2(9) . . ?
C21 C20 O2 120.9(9) . . ?
C19 C20 O2 115.6(9) . . ?
C20 C21 C22 117.6(9) . . ?
C20 C21 H21 121.2 . . ?
C22 C21 H21 121.2 . . ?
C23 C22 C21 121.9(10) . . ?
C23 C22 O3 124.7(9) . . ?
C21 C22 O3 113.4(9) . . ?
C22 C23 C18 118.4(9) . . ?
C22 C23 H23 120.8 . . ?
C18 C23 H23 120.8 . . ?
C29 C24 C25 120.5(10) . . ?
C29 C24 O2 118.8(10) . . ?
C25 C24 O2 120.5(10) . . ?
C26 C25 C24 119.5(10) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C27 C26 C25 120.6(10) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.4(9) . . ?
C26 C27 N4 120.0(9) . . ?
C28 C27 N4 120.4(9) . . ?
C29 C28 C27 121.1(10) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C24 118.9(10) . . ?
C28 C29 H29 120.5 . . ?
C24 C29 H29 120.5 . . ?
N4 C30 C36 122.7(8) . . ?
N4 C30 C31 118.6(8) . . ?
C36 C30 C31 118.7(8) . . ?
N5 C31 C32 121.8(9) . . ?
N5 C31 C30 116.3(8) . . ?
C32 C31 C30 121.9(9) . . ?
C31 C32 C33 119.5(10) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 119.1(11) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 119.2(12) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
N5 C35 C34 122.1(11) . . ?
N5 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
N6 C36 C37 124.5(9) . . ?
N6 C36 C30 115.4(8) . . ?
C37 C36 C30 120.1(9) . . ?
C38 C37 C36 117.9(10) . . ?
C38 C37 H37 121.0 . . ?
C36 C37 H37 121.0 . . ?
C39 C38 C37 119.6(11) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 119.6(11) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
N6 C40 C39 122.3(11) . . ?
N6 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C42 C41 C46 121.2(10) . . ?
C42 C41 O3 119.9(12) . . ?
C46 C41 O3 118.7(12) . . ?
C43 C42 C41 119.9(11) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 119.8(11) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C45 119.8(9) . . ?
C43 C44 N7 120.5(10) . . ?
C45 C44 N7 119.2(9) . . ?
C46 C45 C44 120.4(11) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C41 C46 C45 118.8(11) . . ?
C41 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
N7 C47 C48 118.6(9) . . ?
N7 C47 C53 125.6(10) . . ?
C48 C47 C53 115.7(9) . . ?
N8 C48 C49 123.5(4) . . ?
N8 C48 C47 114.9(8) . . ?
C49 C48 C47 121.6(8) . . ?
C50 C49 C48 118.2(4) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
C49 C50 C51 119.5(4) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C50 C51 C52 118.9(4) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
N8 C52 C51 122.2(4) . . ?
N8 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
N9 C53 C54 123.8(4) . . ?
N9 C53 C47 119.6(9) . . ?
C54 C53 C47 116.6(9) . . ?
C55 C54 C53 118.1(4) . . ?
C55 C54 H54 120.9 . . ?
C53 C54 H54 120.9 . . ?
C54 C55 C56 119.4(4) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C55 C56 C57 119.1(4) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
N9 C57 C56 122.1(4) . . ?
N9 C57 H57 119.0 . . ?
C56 C57 H57 118.9 . . ?
C75 O4 C72 119.4(8) . . ?
C81 O5 C77 117.6(7) . . ?
C79 O6 C98 118.7(7) . . ?
C58 N10 C62 117.4(9) . . ?
C58 N10 Cd2 125.2(8) . . ?
C62 N10 Cd2 116.7(6) . . ?
C63 N11 C69 120.0(8) . . ?
C63 N11 Cd2 115.1(6) . . ?
C69 N11 Cd2 124.9(6) . . ?
C64 N12 C68 119.7(11) . . ?
C87 N13 C84 121.8(9) . . ?
C87 N13 Cd3 115.8(7) . . ?
C84 N13 Cd3 119.5(6) . . ?
C92 N14 C88 117.8(4) . . ?
C92 N14 Cd3 124.2(6) . . ?
C88 N14 Cd3 116.7(6) . . ?
C93 N15 C97 115.2(13) . . ?
C104 N16 C101 121.8(7) . . ?
C104 N16 Cd4 118.6(6) . . ?
C101 N16 Cd4 119.2(5) . . ?
C109 N17 C105 118.8(9) . . ?
C109 N17 Cd4 123.1(7) . . ?
C105 N17 Cd4 117.9(6) . . ?
C114 N18 C110 116.5(9) . . ?
N10 C58 C59 123.2(12) . . ?
N10 C58 H58 118.4 . . ?
C59 C58 H58 118.4 . . ?
C60 C59 C58 119.2(12) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C59 C60 C61 119.3(12) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C60 C61 C62 118.8(11) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?
N10 C62 C61 122.1(9) . . ?
N10 C62 C63 117.3(8) . . ?
C61 C62 C63 120.6(9) . . ?
N11 C63 C62 118.9(8) . . ?
N11 C63 C64 124.0(8) . . ?
C62 C63 C64 117.1(8) . . ?
N12 C64 C65 123.3(10) . . ?
N12 C64 C63 119.3(9) . . ?
C65 C64 C63 117.4(9) . . ?
C64 C65 C66 115.6(11) . . ?
C64 C65 H65 122.2 . . ?
C66 C65 H65 122.2 . . ?
C67 C66 C65 123.1(13) . . ?
C67 C66 H66 118.5 . . ?
C65 C66 H66 118.5 . . ?
C68 C67 C66 117.5(13) . . ?
C68 C67 H67 121.3 . . ?
C66 C67 H67 121.3 . . ?
N12 C68 C67 120.7(13) . . ?
N12 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C74 C69 C70 118.6(8) . . ?
C74 C69 N11 121.2(8) . . ?
C70 C69 N11 120.0(8) . . ?
C71 C70 C69 121.3(9) . . ?
C71 C70 H70 119.4 . . ?
C69 C70 H70 119.4 . . ?
C72 C71 C70 119.4(9) . . ?
C72 C71 H71 120.3 . . ?
C70 C71 H71 120.3 . . ?
C71 C72 C73 120.4(9) . . ?
C71 C72 O4 120.0(10) . . ?
C73 C72 O4 119.3(10) . . ?
C74 C73 C72 120.2(9) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C69 120.1(9) . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C80 C75 O4 116.4(8) . . ?
C80 C75 C76 121.5(8) . . ?
O4 C75 C76 122.2(8) . . ?
C77 C76 C75 118.3(8) . . ?
C77 C76 H76 120.9 . . ?
C75 C76 H76 120.9 . . ?
C78 C77 C76 121.8(8) . . ?
C78 C77 O5 121.6(8) . . ?
C76 C77 O5 116.2(8) . . ?
C79 C78 C77 117.7(8) . . ?
C79 C78 H78 121.2 . . ?
C77 C78 H78 121.2 . . ?
C78 C79 C80 122.6(8) . . ?
C78 C79 O6 116.7(8) . . ?
C80 C79 O6 120.4(8) . . ?
C75 C80 C79 118.0(8) . . ?
C75 C80 H80 121.0 . . ?
C79 C80 H80 121.0 . . ?
C82 C81 C86 120.1(8) . . ?
C82 C81 O5 123.6(8) . . ?
C86 C81 O5 116.2(8) . . ?
C83 C82 C81 120.7(9) . . ?
C83 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
C82 C83 C84 119.4(9) . . ?
C82 C83 H83 120.3 . . ?
C84 C83 H83 120.3 . . ?
C83 C84 C85 120.0(8) . . ?
C83 C84 N13 119.5(8) . . ?
C85 C84 N13 120.1(8) . . ?
C86 C85 C84 120.5(9) . . ?
C86 C85 H85 119.7 . . ?
C84 C85 H85 119.7 . . ?
C85 C86 C81 119.0(9) . . ?
C85 C86 H86 120.5 . . ?
C81 C86 H86 120.5 . . ?
N13 C87 C93 126.3(10) . . ?
N13 C87 C88 117.9(9) . . ?
C93 C87 C88 115.7(9) . . ?
N14 C88 C89 123.4(4) . . ?
N14 C88 C87 115.7(8) . . ?
C89 C88 C87 120.8(8) . . ?
C90 C89 C88 118.2(4) . . ?
C90 C89 H89 120.9 . . ?
C88 C89 H89 120.9 . . ?
C89 C90 C91 119.6(4) . . ?
C89 C90 H90 120.2 . . ?
C91 C90 H90 120.2 . . ?
C90 C91 C92 118.8(4) . . ?
C90 C91 H91 120.6 . . ?
C92 C91 H91 120.6 . . ?
N14 C92 C91 122.1(4) . . ?
N14 C92 H92 118.9 . . ?
C91 C92 H92 118.9 . . ?
N15 C93 C94 124.4(12) . . ?
N15 C93 C87 113.8(11) . . ?
C94 C93 C87 120.2(13) . . ?
C93 C94 C95 119.5(14) . . ?
C93 C94 H94 120.3 . . ?
C95 C94 H94 120.3 . . ?
C96 C95 C94 117.5(15) . . ?
C96 C95 H95 121.2 . . ?
C94 C95 H95 121.2 . . ?
C95 C96 C97 121.0(15) . . ?
C95 C96 H96 119.5 . . ?
C97 C96 H96 119.5 . . ?
N15 C97 C96 120.9(15) . . ?
N15 C97 H97 119.5 . . ?
C96 C97 H97 119.5 . . ?
C103 C98 C99 120.8(8) . . ?
C103 C98 O6 117.3(8) . . ?
C99 C98 O6 121.6(8) . . ?
C100 C99 C98 119.8(9) . . ?
C100 C99 H99 120.1 . . ?
C98 C99 H99 120.1 . . ?
C99 C100 C101 119.6(9) . . ?
C99 C100 H100 120.2 . . ?
C101 C100 H100 120.2 . . ?
C102 C101 C100 119.8(8) . . ?
C102 C101 N16 118.8(8) . . ?
C100 C101 N16 121.4(8) . . ?
C101 C102 C103 120.7(9) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 H102 119.7 . . ?
C98 C103 C102 119.1(9) . . ?
C98 C103 H103 120.4 . . ?
C102 C103 H103 120.4 . . ?
N16 C104 C110 124.3(8) . . ?
N16 C104 C105 117.6(7) . . ?
C110 C104 C105 118.1(8) . . ?
N17 C105 C106 121.0(8) . . ?
N17 C105 C104 116.0(8) . . ?
C106 C105 C104 123.0(8) . . ?
C105 C106 C107 120.0(10) . . ?
C105 C106 H106 120.0 . . ?
C107 C106 H106 120.0 . . ?
C108 C107 C106 118.3(10) . . ?
C108 C107 H107 120.8 . . ?
C106 C107 H107 120.8 . . ?
C107 C108 C109 119.5(10) . . ?
C107 C108 H108 120.2 . . ?
C109 C108 H108 120.2 . . ?
N17 C109 C108 122.3(10) . . ?
N17 C109 H109 118.8 . . ?
C108 C109 H109 118.8 . . ?
N18 C110 C111 122.5(8) . . ?
N18 C110 C104 114.8(8) . . ?
C111 C110 C104 122.7(8) . . ?
C110 C111 C112 119.8(10) . . ?
C110 C111 H111 120.1 . . ?
C112 C111 H111 120.1 . . ?
C113 C112 C111 117.6(11) . . ?
C113 C112 H112 121.2 . . ?
C111 C112 H112 121.2 . . ?
C112 C113 C114 120.1(11) . . ?
C112 C113 H113 119.9 . . ?
C114 C113 H113 119.9 . . ?
N18 C114 C113 123.2(11) . . ?
N18 C114 H114 118.4 . . ?
C113 C114 H114 118.4 . . ?
C132 O7 C129 119.4(8) . . ?
C138 O8 C134 117.9(7) . . ?
C136 O9 C155 117.5(7) . . ?
C115 N19 C119 119.6(10) . . ?
C115 N19 Cd1 123.4(9) . . ?
C119 N19 Cd1 116.8(7) . . ?
C120 N20 C126 121.7(11) . . ?
C120 N20 Cd1 117.1(7) . . ?
C126 N20 Cd1 121.2(8) . . ?
C121 N21 C125 119.1(11) . . ?
C144 N22 C141 120.6(8) . . ?
C144 N22 Cd4 118.7(6) . . ?
C141 N22 Cd4 119.1(6) . . ?
C149 N23 C145 118.3(9) . . ?
C149 N23 Cd4 124.7(8) . . ?
C145 N23 Cd4 116.1(6) . . ?
C150 N24 C154 114.7(11) . . ?
C161 N25 C158 123.0(8) . . ?
C161 N25 Cd3 118.1(6) . . ?
C158 N25 Cd3 118.8(6) . . ?
C162 N26 C166 119.5(10) . . ?
C162 N26 Cd3 118.5(6) . . ?
C166 N26 Cd3 121.8(8) . . ?
C171 N27 C167 116.8(10) . . ?
N19 C115 C116 120.9(12) . . ?
N19 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C115 C116 C117 120.0(12) . . ?
C115 C116 H116 120.0 . . ?
C117 C116 H116 120.0 . . ?
C118 C117 C116 119.4(12) . . ?
C118 C117 H117 120.3 . . ?
C116 C117 H117 120.3 . . ?
C117 C118 C119 118.9(12) . . ?
C117 C118 H118 120.6 . . ?
C119 C118 H118 120.6 . . ?
N19 C119 C118 121.2(10) . . ?
N19 C119 C120 117.4(10) . . ?
C118 C119 C120 121.4(11) . . ?
N20 C120 C121 123.7(10) . . ?
N20 C120 C119 117.9(10) . . ?
C121 C120 C119 118.4(10) . . ?
N21 C121 C122 120.5(11) . . ?
N21 C121 C120 117.3(10) . . ?
C122 C121 C120 122.0(11) . . ?
C121 C122 C123 118.3(13) . . ?
C121 C122 H122 120.8 . . ?
C123 C122 H122 120.8 . . ?
C124 C123 C122 121.9(13) . . ?
C124 C123 H123 119.0 . . ?
C122 C123 H123 119.0 . . ?
C125 C124 C123 115.4(14) . . ?
C125 C124 H124 122.3 . . ?
C123 C124 H124 122.3 . . ?
N21 C125 C124 124.5(14) . . ?
N21 C125 H125 117.8 . . ?
C124 C125 H125 117.8 . . ?
C131 C126 C127 120.2(9) . . ?
C131 C126 N20 119.9(9) . . ?
C127 C126 N20 119.8(9) . . ?
C126 C127 C128 118.8(10) . . ?
C126 C127 H127 120.6 . . ?
C128 C127 H127 120.6 . . ?
C129 C128 C127 120.6(10) . . ?
C129 C128 H128 119.7 . . ?
C127 C128 H128 119.7 . . ?
C130 C129 C128 120.8(9) . . ?
C130 C129 O7 118.4(10) . . ?
C128 C129 O7 120.6(10) . . ?
C129 C130 C131 118.6(10) . . ?
C129 C130 H130 120.7 . . ?
C131 C130 H130 120.7 . . ?
C126 C131 C130 120.9(10) . . ?
C126 C131 H131 119.5 . . ?
C130 C131 H131 119.5 . . ?
C133 C132 O7 123.5(8) . . ?
C133 C132 C137 121.3(8) . . ?
O7 C132 C137 115.2(8) . . ?
C134 C133 C132 119.3(8) . . ?
C134 C133 H133 120.4 . . ?
C132 C133 H133 120.4 . . ?
C133 C134 C135 121.3(8) . . ?
C133 C134 O8 117.2(8) . . ?
C135 C134 O8 121.4(8) . . ?
C136 C135 C134 118.0(8) . . ?
C136 C135 H135 121.0 . . ?
C134 C135 H135 121.0 . . ?
C135 C136 C137 122.8(8) . . ?
C135 C136 O9 116.7(7) . . ?
C137 C136 O9 120.3(7) . . ?
C132 C137 C136 117.3(8) . . ?
C132 C137 H137 121.4 . . ?
C136 C137 H137 121.4 . . ?
C143 C138 C139 120.8(8) . . ?
C143 C138 O8 116.4(8) . . ?
C139 C138 O8 122.7(9) . . ?
C140 C139 C138 118.8(9) . . ?
C140 C139 H139 120.6 . . ?
C138 C139 H139 120.6 . . ?
C141 C140 C139 121.0(9) . . ?
C141 C140 H140 119.5 . . ?
C139 C140 H140 119.5 . . ?
C140 C141 C142 118.9(8) . . ?
C140 C141 N22 120.3(8) . . ?
C142 C141 N22 120.5(8) . . ?
C143 C142 C141 121.3(9) . . ?
C143 C142 H142 119.4 . . ?
C141 C142 H142 119.4 . . ?
C142 C143 C138 119.2(9) . . ?
C142 C143 H143 120.4 . . ?
C138 C143 H143 120.4 . . ?
N22 C144 C145 117.6(9) . . ?
N22 C144 C150 125.3(9) . . ?
C145 C144 C150 116.8(8) . . ?
N23 C145 C146 121.6(9) . . ?
N23 C145 C144 116.3(8) . . ?
C146 C145 C144 122.0(10) . . ?
C147 C146 C145 119.3(11) . . ?
C147 C146 H146 120.4 . . ?
C145 C146 H146 120.4 . . ?
C148 C147 C146 119.6(12) . . ?
C148 C147 H147 120.2 . . ?
C146 C147 H147 120.2 . . ?
C147 C148 C149 118.6(12) . . ?
C147 C148 H148 120.7 . . ?
C149 C148 H148 120.7 . . ?
N23 C149 C148 122.6(11) . . ?
N23 C149 H149 118.7 . . ?
C148 C149 H149 118.7 . . ?
N24 C150 C151 124.7(10) . . ?
N24 C150 C144 113.2(10) . . ?
C151 C150 C144 121.6(10) . . ?
C150 C151 C152 118.4(12) . . ?
C150 C151 H151 120.8 . . ?
C152 C151 H151 120.8 . . ?
C153 C152 C151 119.8(13) . . ?
C153 C152 H152 120.1 . . ?
C151 C152 H152 120.1 . . ?
C152 C153 C154 118.3(14) . . ?
C152 C153 H153 120.9 . . ?
C154 C153 H153 120.9 . . ?
N24 C154 C153 123.3(13) . . ?
N24 C154 H154 118.3 . . ?
C153 C154 H154 118.3 . . ?
C160 C155 C156 121.0(8) . . ?
C160 C155 O9 121.7(8) . . ?
C156 C155 O9 117.2(8) . . ?
C155 C156 C157 120.3(8) . . ?
C155 C156 H156 119.8 . . ?
C157 C156 H156 119.8 . . ?
C156 C157 C158 118.6(8) . . ?
C156 C157 H157 120.7 . . ?
C158 C157 H157 120.7 . . ?
C159 C158 C157 120.3(8) . . ?
C159 C158 N25 121.2(8) . . ?
C157 C158 N25 118.5(8) . . ?
C158 C159 C160 120.2(8) . . ?
C158 C159 H159 119.9 . . ?
C160 C159 H159 119.9 . . ?
C155 C160 C159 119.3(8) . . ?
C155 C160 H160 120.3 . . ?
C159 C160 H160 120.3 . . ?
N25 C161 C167 123.1(8) . . ?
N25 C161 C162 117.4(8) . . ?
C167 C161 C162 119.6(8) . . ?
N26 C162 C163 120.7(9) . . ?
N26 C162 C161 116.0(8) . . ?
C163 C162 C161 123.2(10) . . ?
C164 C163 C162 119.5(11) . . ?
C164 C163 H163 120.2 . . ?
C162 C163 H163 120.2 . . ?
C165 C164 C163 120.0(12) . . ?
C165 C164 H164 120.0 . . ?
C163 C164 H164 120.0 . . ?
C164 C165 C166 119.1(12) . . ?
C164 C165 H165 120.4 . . ?
C166 C165 H165 120.4 . . ?
N26 C166 C165 120.9(11) . . ?
N26 C166 H166 119.5 . . ?
C165 C166 H166 119.5 . . ?
N27 C167 C168 121.9(10) . . ?
N27 C167 C161 116.0(9) . . ?
C168 C167 C161 122.2(9) . . ?
C169 C168 C167 120.0(11) . . ?
C169 C168 H168 120.0 . . ?
C167 C168 H168 120.0 . . ?
C168 C169 C170 118.6(12) . . ?
C168 C169 H169 120.7 . . ?
C170 C169 H169 120.7 . . ?
C169 C170 C171 119.1(13) . . ?
C169 C170 H170 120.4 . . ?
C171 C170 H170 120.4 . . ?
N27 C171 C170 123.4(12) . . ?
N27 C171 H171 118.3 . . ?
C170 C171 H171 118.3 . . ?
C189 O10 C186 119.9(8) . . ?
C191 O11 C195 119.1(7) . . ?
C212 O12 C193 117.5(6) . . ?
C172 N28 C176 119.3(10) . . ?
C172 N28 Cd1 124.1(9) . . ?
C176 N28 Cd1 116.0(7) . . ?
C177 N29 C183 123.0(9) . . ?
C177 N29 Cd1 117.2(7) . . ?
C183 N29 Cd1 119.7(6) . . ?
C178 N30 C182 120.2(13) . . ?
C201 N31 C198 120.8(9) . . ?
C201 N31 Cd2 115.4(7) . . ?
C198 N31 Cd2 122.3(6) . . ?
C206 N32 C202 117.8(4) . . ?
C206 N32 Cd2 122.6(6) . . ?
C202 N32 Cd2 119.1(6) . . ?
C207 N33 C211 114.8(14) . . ?
C218 N34 C215 121.8(8) . . ?
C218 N34 Cd4 117.2(6) . . ?
C215 N34 Cd4 120.1(5) . . ?
C223 N35 C219 118.5(10) . . ?
C223 N35 Cd4 122.8(8) . . ?
C219 N35 Cd4 117.0(6) . . ?
C224 N36 C228 118.2(10) . . ?
N28 C172 C173 121.9(13) . . ?
N28 C172 H172 119.0 . . ?
C173 C172 H172 119.0 . . ?
C174 C173 C172 118.9(13) . . ?
C174 C173 H173 120.6 . . ?
C172 C173 H173 120.6 . . ?
C173 C174 C175 118.6(13) . . ?
C173 C174 H174 120.7 . . ?
C175 C174 H174 120.7 . . ?
C174 C175 C176 120.5(12) . . ?
C174 C175 H175 119.8 . . ?
C176 C175 H175 119.8 . . ?
N28 C176 C175 120.5(10) . . ?
N28 C176 C177 116.8(9) . . ?
C175 C176 C177 122.5(11) . . ?
N29 C177 C178 124.0(9) . . ?
N29 C177 C176 118.2(9) . . ?
C178 C177 C176 117.8(9) . . ?
C179 C178 N30 121.4(12) . . ?
C179 C178 C177 118.2(12) . . ?
N30 C178 C177 120.3(12) . . ?
C178 C179 C180 118.0(14) . . ?
C178 C179 H179 121.0 . . ?
C180 C179 H179 121.0 . . ?
C181 C180 C179 121.5(15) . . ?
C181 C180 H180 119.2 . . ?
C179 C180 H180 119.2 . . ?
C182 C181 C180 118.0(15) . . ?
C182 C181 H181 121.0 . . ?
C180 C181 H181 121.0 . . ?
N30 C182 C181 120.0(15) . . ?
N30 C182 H182 120.0 . . ?
C181 C182 H182 120.0 . . ?
C188 C183 C184 119.6(9) . . ?
C188 C183 N29 119.6(9) . . ?
C184 C183 N29 120.8(9) . . ?
C183 C184 C185 120.6(10) . . ?
C183 C184 H184 119.7 . . ?
C185 C184 H184 119.7 . . ?
C186 C185 C184 118.8(10) . . ?
C186 C185 H185 120.6 . . ?
C184 C185 H185 120.6 . . ?
C187 C186 C185 121.2(9) . . ?
C187 C186 O10 120.4(11) . . ?
C185 C186 O10 118.0(11) . . ?
C186 C187 C188 119.5(11) . . ?
C186 C187 H187 120.2 . . ?
C188 C187 H187 120.2 . . ?
C183 C188 C187 120.3(11) . . ?
C183 C188 H188 119.9 . . ?
C187 C188 H188 119.9 . . ?
C190 C189 C194 121.9(8) . . ?
C190 C189 O10 124.0(8) . . ?
C194 C189 O10 114.1(8) . . ?
C189 C190 C191 117.8(8) . . ?
C189 C190 H190 121.1 . . ?
C191 C190 H190 121.1 . . ?
C192 C191 O11 122.0(7) . . ?
C192 C191 C190 122.2(8) . . ?
O11 C191 C190 115.7(7) . . ?
C191 C192 C193 117.3(8) . . ?
C191 C192 H192 121.3 . . ?
C193 C192 H192 121.3 . . ?
C194 C193 C192 122.2(7) . . ?
C194 C193 O12 121.9(7) . . ?
C192 C193 O12 115.8(7) . . ?
C193 C194 C189 118.4(8) . . ?
C193 C194 H194 120.8 . . ?
C189 C194 H194 120.8 . . ?
C200 C195 C196 120.8(8) . . ?
C200 C195 O11 118.0(8) . . ?
C196 C195 O11 121.1(8) . . ?
C197 C196 C195 119.2(9) . . ?
C197 C196 H196 120.4 . . ?
C195 C196 H196 120.4 . . ?
C198 C197 C196 120.8(9) . . ?
C198 C197 H197 119.6 . . ?
C196 C197 H197 119.6 . . ?
C197 C198 C199 119.3(8) . . ?
C197 C198 N31 119.7(9) . . ?
C199 C198 N31 121.0(8) . . ?
C200 C199 C198 120.7(9) . . ?
C200 C199 H199 119.7 . . ?
C198 C199 H199 119.7 . . ?
C199 C200 C195 119.3(9) . . ?
C199 C200 H200 120.4 . . ?
C195 C200 H200 120.4 . . ?
N31 C201 C207 124.5(10) . . ?
N31 C201 C202 118.0(9) . . ?
C207 C201 C202 117.2(9) . . ?
N32 C202 C203 123.5(4) . . ?
N32 C202 C201 116.3(8) . . ?
C203 C202 C201 119.8(8) . . ?
C204 C203 C202 118.1(4) . . ?
C204 C203 H203 121.0 . . ?
C202 C203 H203 121.0 . . ?
C203 C204 C205 119.7(4) . . ?
C203 C204 H204 120.2 . . ?
C205 C204 H204 120.2 . . ?
C204 C205 C206 119.0(4) . . ?
C204 C205 H205 120.5 . . ?
C206 C205 H205 120.5 . . ?
N32 C206 C205 122.1(4) . . ?
N32 C206 H206 119.0 . . ?
C205 C206 H206 119.0 . . ?
C208 C207 N33 125.7(13) . . ?
C208 C207 C201 122.0(14) . . ?
N33 C207 C201 112.3(13) . . ?
C207 C208 C209 118.1(15) . . ?
C207 C208 H208 121.0 . . ?
C209 C208 H208 121.0 . . ?
C210 C209 C208 117.1(17) . . ?
C210 C209 H209 121.4 . . ?
C208 C209 H209 121.4 . . ?
C209 C210 C211 121.7(19) . . ?
C209 C210 H210 119.1 . . ?
C211 C210 H210 119.1 . . ?
N33 C211 C210 120.9(17) . . ?
N33 C211 H211 119.5 . . ?
C210 C211 H211 119.5 . . ?
C213 C212 C217 119.8(8) . . ?
C213 C212 O12 119.2(8) . . ?
C217 C212 O12 120.9(8) . . ?
C214 C213 C212 119.9(9) . . ?
C214 C213 H213 120.0 . . ?
C212 C213 H213 120.0 . . ?
C213 C214 C215 120.4(9) . . ?
C213 C214 H214 119.8 . . ?
C215 C214 H214 119.8 . . ?
C216 C215 C214 119.7(8) . . ?
C216 C215 N34 119.0(8) . . ?
C214 C215 N34 121.1(8) . . ?
C217 C216 C215 119.3(8) . . ?
C217 C216 H216 120.4 . . ?
C215 C216 H216 120.4 . . ?
C216 C217 C212 120.7(8) . . ?
C216 C217 H217 119.6 . . ?
C212 C217 H217 119.6 . . ?
N34 C218 C224 122.2(8) . . ?
N34 C218 C219 118.1(8) . . ?
C224 C218 C219 119.6(8) . . ?
N35 C219 C220 121.4(9) . . ?
N35 C219 C218 116.5(8) . . ?
C220 C219 C218 122.1(9) . . ?
C221 C220 C219 118.9(11) . . ?
C221 C220 H220 120.5 . . ?
C219 C220 H220 120.5 . . ?
C222 C221 C220 119.2(12) . . ?
C222 C221 H221 120.4 . . ?
C220 C221 H221 120.4 . . ?
C221 C222 C223 119.9(12) . . ?
C221 C222 H222 120.0 . . ?
C223 C222 H222 120.1 . . ?
N35 C223 C222 122.0(12) . . ?
N35 C223 H223 119.0 . . ?
C222 C223 H223 119.0 . . ?
N36 C224 C225 120.9(10) . . ?
N36 C224 C218 117.6(9) . . ?
C225 C224 C218 121.5(10) . . ?
C224 C225 C226 120.6(12) . . ?
C224 C225 H225 119.7 . . ?
C226 C225 H225 119.7 . . ?
C227 C226 C225 118.1(13) . . ?
C227 C226 H226 120.9 . . ?
C225 C226 H226 120.9 . . ?
C228 C227 C226 119.1(13) . . ?
C228 C227 H227 120.4 . . ?
C226 C227 H227 120.4 . . ?
N36 C228 C227 123.0(13) . . ?
N36 C228 H228 118.5 . . ?
C227 C228 H228 118.5 . . ?
C248 O13 C245 119.0(7) . . ?
C254 O14 C250 118.4(7) . . ?
C252 O15 C271 117.6(7) . . ?
C231 N37 C235 117.5(4) . . ?
C231 N37 Cd7 125.0(5) . . ?
C235 N37 Cd7 117.5(4) . . ?
C236 N38 C242 121.7(8) . . ?
C236 N38 Cd7 117.3(6) . . ?
C242 N38 Cd7 121.0(6) . . ?
C241 N39 C237 117.4(10) . . ?
C260 N40 C257 121.7(9) . . ?
C260 N40 Cd6 117.8(6) . . ?
C257 N40 Cd6 120.2(6) . . ?
C265 N41 C261 117.5(4) . . ?
C265 N41 Cd6 124.0(5) . . ?
C261 N41 Cd6 115.7(5) . . ?
C266 N42 C270 117.3(4) . . ?
C277 N43 C274 120.7(8) . . ?
C277 N43 Cd5 117.2(6) . . ?
C274 N43 Cd5 122.1(6) . . ?
C282 N44 C278 118.4(8) . . ?
C282 N44 Cd5 122.9(7) . . ?
C278 N44 Cd5 118.5(6) . . ?
C283 N45 C287 118.1(11) . . ?
N37 C231 C232 123.6(4) . . ?
N37 C231 H231 118.2 . . ?
C232 C231 H231 118.2 . . ?
C233 C232 C231 118.2(4) . . ?
C233 C232 H232 120.9 . . ?
C231 C232 H232 120.9 . . ?
C232 C233 C234 119.4(4) . . ?
C232 C233 H233 120.3 . . ?
C234 C233 H233 120.3 . . ?
C233 C234 C235 118.9(4) . . ?
C233 C234 H234 120.5 . . ?
C235 C234 H234 120.5 . . ?
N37 C235 C234 122.1(4) . . ?
N37 C235 C236 116.5(6) . . ?
C234 C235 C236 121.3(7) . . ?
N38 C236 C237 122.5(8) . . ?
N38 C236 C235 118.6(8) . . ?
C237 C236 C235 118.8(8) . . ?
N39 C237 C238 121.7(9) . . ?
N39 C237 C236 116.9(9) . . ?
C238 C237 C236 121.4(9) . . ?
C237 C238 C239 119.2(11) . . ?
C237 C238 H238 120.4 . . ?
C239 C238 H238 120.4 . . ?
C240 C239 C238 120.3(12) . . ?
C240 C239 H239 119.8 . . ?
C238 C239 H239 119.8 . . ?
C241 C240 C239 116.1(12) . . ?
C241 C240 H240 122.0 . . ?
C239 C240 H240 122.0 . . ?
N39 C241 C240 125.3(12) . . ?
N39 C241 H241 117.4 . . ?
C240 C241 H241 117.4 . . ?
C247 C242 C243 119.8(8) . . ?
C247 C242 N38 121.0(8) . . ?
C243 C242 N38 119.2(8) . . ?
C244 C243 C242 118.6(9) . . ?
C244 C243 H243 120.7 . . ?
C242 C243 H243 120.7 . . ?
C245 C244 C243 120.6(9) . . ?
C245 C244 H244 119.7 . . ?
C243 C244 H244 119.7 . . ?
C246 C245 C244 120.8(9) . . ?
C246 C245 O13 120.5(10) . . ?
C244 C245 O13 118.5(9) . . ?
C245 C246 C247 119.1(10) . . ?
C245 C246 H246 120.4 . . ?
C247 C246 H246 120.4 . . ?
C242 C247 C246 121.1(9) . . ?
C242 C247 H247 119.5 . . ?
C246 C247 H247 119.5 . . ?
C253 C248 O13 122.4(8) . . ?
C253 C248 C249 122.2(8) . . ?
O13 C248 C249 115.2(8) . . ?
C250 C249 C248 117.7(8) . . ?
C250 C249 H249 121.1 . . ?
C248 C249 H249 121.1 . . ?
C249 C250 C251 123.2(8) . . ?
C249 C250 O14 121.2(8) . . ?
C251 C250 O14 115.4(7) . . ?
C252 C251 C250 117.1(8) . . ?
C252 C251 H251 121.4 . . ?
C250 C251 H251 121.4 . . ?
C251 C252 O15 121.7(7) . . ?
C251 C252 C253 122.3(8) . . ?
O15 C252 C253 115.9(7) . . ?
C248 C253 C252 117.3(8) . . ?
C248 C253 H253 121.4 . . ?
C252 C253 H253 121.4 . . ?
C255 C254 C259 121.1(9) . . ?
C255 C254 O14 120.8(9) . . ?
C259 C254 O14 117.9(9) . . ?
C254 C255 C256 120.0(9) . . ?
C254 C255 H255 120.0 . . ?
C256 C255 H255 120.0 . . ?
C257 C256 C255 120.0(9) . . ?
C257 C256 H256 120.0 . . ?
C255 C256 H256 120.0 . . ?
C258 C257 C256 119.2(8) . . ?
C258 C257 N40 119.9(8) . . ?
C256 C257 N40 120.6(8) . . ?
C257 C258 C259 121.9(9) . . ?
C257 C258 H258 119.1 . . ?
C259 C258 H258 119.1 . . ?
C254 C259 C258 117.8(9) . . ?
C254 C259 H259 121.1 . . ?
C258 C259 H259 121.1 . . ?
N40 C260 C266 125.8(9) . . ?
N40 C260 C261 117.7(8) . . ?
C266 C260 C261 116.4(8) . . ?
N41 C261 C262 123.4(4) . . ?
N41 C261 C260 116.2(7) . . ?
C262 C261 C260 120.1(7) . . ?
C263 C262 C261 118.3(4) . . ?
C263 C262 H262 120.9 . . ?
C261 C262 H262 120.9 . . ?
C262 C263 C264 119.6(4) . . ?
C262 C263 H263 120.2 . . ?
C264 C263 H263 120.2 . . ?
C263 C264 C265 118.8(4) . . ?
C263 C264 H264 120.6 . . ?
C265 C264 H264 120.6 . . ?
N41 C265 C264 122.4(4) . . ?
N41 C265 H265 118.8 . . ?
C264 C265 H265 118.8 . . ?
N42 C266 C267 124.0(4) . . ?
N42 C266 C260 115.9(9) . . ?
C267 C266 C260 120.0(9) . . ?
C268 C267 C266 118.0(4) . . ?
C268 C267 H267 121.0 . . ?
C266 C267 H267 121.0 . . ?
C267 C268 C269 119.6(4) . . ?
C267 C268 H268 120.2 . . ?
C269 C268 H268 120.2 . . ?
C268 C269 C270 119.1(4) . . ?
C268 C269 H269 120.4 . . ?
C270 C269 H269 120.4 . . ?
N42 C270 C269 122.0(4) . . ?
N42 C270 H270 119.0 . . ?
C269 C270 H270 119.0 . . ?
C272 C271 C276 120.8(8) . . ?
C272 C271 O15 122.3(8) . . ?
C276 C271 O15 116.6(8) . . ?
C271 C272 C273 120.1(9) . . ?
C271 C272 H272 119.9 . . ?
C273 C272 H272 119.9 . . ?
C274 C273 C272 119.8(9) . . ?
C274 C273 H273 120.1 . . ?
C272 C273 H273 120.1 . . ?
C273 C274 C275 119.6(8) . . ?
C273 C274 N43 119.9(8) . . ?
C275 C274 N43 120.5(8) . . ?
C274 C275 C276 121.1(9) . . ?
C274 C275 H275 119.5 . . ?
C276 C275 H275 119.5 . . ?
C271 C276 C275 118.6(9) . . ?
C271 C276 H276 120.7 . . ?
C275 C276 H276 120.7 . . ?
N43 C277 C283 123.9(8) . . ?
N43 C277 C278 118.3(8) . . ?
C283 C277 C278 117.8(8) . . ?
N44 C278 C279 121.7(9) . . ?
N44 C278 C277 116.5(8) . . ?
C279 C278 C277 121.8(9) . . ?
C280 C279 C278 119.0(10) . . ?
C280 C279 H279 120.5 . . ?
C278 C279 H279 120.5 . . ?
C281 C280 C279 118.8(11) . . ?
C281 C280 H280 120.6 . . ?
C279 C280 H280 120.6 . . ?
C280 C281 C282 120.0(11) . . ?
C280 C281 H281 120.0 . . ?
C282 C281 H281 120.0 . . ?
N44 C282 C281 122.0(11) . . ?
N44 C282 H282 119.0 . . ?
C281 C282 H282 119.0 . . ?
N45 C283 C284 122.4(10) . . ?
N45 C283 C277 114.6(9) . . ?
C284 C283 C277 123.0(10) . . ?
C283 C284 C285 118.8(12) . . ?
C283 C284 H284 120.6 . . ?
C285 C284 H284 120.6 . . ?
C286 C285 C284 119.2(13) . . ?
C286 C285 H285 120.4 . . ?
C284 C285 H285 120.4 . . ?
C287 C286 C285 117.7(13) . . ?
C287 C286 H286 121.2 . . ?
C285 C286 H286 121.2 . . ?
N45 C287 C286 123.7(13) . . ?
N45 C287 H287 118.1 . . ?
C286 C287 H287 118.1 . . ?
C308 O16 C305 117.9(8) . . ?
C310 O17 C314 119.4(7) . . ?
C331 O18 C312 118.0(7) . . ?
C291 N46 C295 118.7(10) . . ?
C291 N46 Cd6 123.4(8) . . ?
C295 N46 Cd6 117.0(6) . . ?
C296 N47 C302 120.8(8) . . ?
C296 N47 Cd6 116.3(6) . . ?
C302 N47 Cd6 122.9(6) . . ?
C301 N48 C297 117.9(11) . . ?
C320 N49 C317 121.7(8) . . ?
C320 N49 Cd8 117.1(6) . . ?
C317 N49 Cd8 120.1(6) . . ?
C325 N50 C321 117.9(9) . . ?
C325 N50 Cd8 124.5(8) . . ?
C321 N50 Cd8 116.9(6) . . ?
C326 N51 C330 117.1(10) . . ?
C337 N52 C334 120.7(8) . . ?
C337 N52 Cd5 117.1(6) . . ?
C334 N52 Cd5 122.2(5) . . ?
C342 N53 C338 117.0(9) . . ?
C342 N53 Cd5 124.0(8) . . ?
C338 N53 Cd5 117.7(6) . . ?
C347 N54 C343 117.6(9) . . ?
N46 C291 C292 122.2(12) . . ?
N46 C291 H291 118.9 . . ?
C292 C291 H291 118.9 . . ?
C293 C292 C291 118.7(12) . . ?
C293 C292 H292 120.6 . . ?
C291 C292 H292 120.6 . . ?
C292 C293 C294 119.5(12) . . ?
C292 C293 H293 120.3 . . ?
C294 C293 H293 120.3 . . ?
C295 C294 C293 119.0(11) . . ?
C295 C294 H294 120.5 . . ?
C293 C294 H294 120.5 . . ?
N46 C295 C294 121.7(9) . . ?
N46 C295 C296 116.4(9) . . ?
C294 C295 C296 121.9(9) . . ?
N47 C296 C297 124.7(9) . . ?
N47 C296 C295 119.2(8) . . ?
C297 C296 C295 116.1(8) . . ?
N48 C297 C298 122.3(10) . . ?
N48 C297 C296 117.1(9) . . ?
C298 C297 C296 120.6(10) . . ?
C297 C298 C299 117.4(11) . . ?
C297 C298 H298 121.3 . . ?
C299 C298 H298 121.3 . . ?
C300 C299 C298 121.5(12) . . ?
C300 C299 H299 119.2 . . ?
C298 C299 H299 119.2 . . ?
C299 C300 C301 117.7(12) . . ?
C299 C300 H300 121.2 . . ?
C301 C300 H300 121.2 . . ?
N48 C301 C300 123.1(12) . . ?
N48 C301 H301 118.4 . . ?
C300 C301 H301 118.4 . . ?
C307 C302 C303 118.2(9) . . ?
C307 C302 N47 120.3(9) . . ?
C303 C302 N47 121.1(9) . . ?
C304 C303 C302 120.9(10) . . ?
C304 C303 H303 119.6 . . ?
C302 C303 H303 119.6 . . ?
C305 C304 C303 119.5(10) . . ?
C305 C304 H304 120.3 . . ?
C303 C304 H304 120.3 . . ?
C306 C305 C304 120.3(9) . . ?
C306 C305 O16 121.0(10) . . ?
C304 C305 O16 118.5(10) . . ?
C305 C306 C307 120.4(10) . . ?
C305 C306 H306 119.8 . . ?
C307 C306 H306 119.8 . . ?
C302 C307 C306 120.7(10) . . ?
C302 C307 H307 119.7 . . ?
C306 C307 H307 119.7 . . ?
C309 C308 O16 115.5(8) . . ?
C309 C308 C313 122.0(8) . . ?
O16 C308 C313 122.4(8) . . ?
C308 C309 C310 118.1(8) . . ?
C308 C309 H309 121.0 . . ?
C310 C309 H309 121.0 . . ?
C309 C310 C311 122.8(8) . . ?
C309 C310 O17 121.9(8) . . ?
C311 C310 O17 115.2(8) . . ?
C312 C311 C310 116.9(8) . . ?
C312 C311 H311 121.5 . . ?
C310 C311 H311 121.5 . . ?
C311 C312 C313 123.0(8) . . ?
C311 C312 O18 120.7(8) . . ?
C313 C312 O18 116.2(7) . . ?
C308 C313 C312 117.1(8) . . ?
C308 C313 H313 121.4 . . ?
C312 C313 H313 121.4 . . ?
C315 C314 C319 120.3(8) . . ?
C315 C314 O17 117.9(9) . . ?
C319 C314 O17 121.7(8) . . ?
C314 C315 C316 119.3(9) . . ?
C314 C315 H315 120.3 . . ?
C316 C315 H315 120.3 . . ?
C317 C316 C315 120.9(9) . . ?
C317 C316 H316 119.6 . . ?
C315 C316 H316 119.6 . . ?
C316 C317 C318 119.2(8) . . ?
C316 C317 N49 121.9(8) . . ?
C318 C317 N49 118.8(8) . . ?
C319 C318 C317 119.5(9) . . ?
C319 C318 H318 120.2 . . ?
C317 C318 H318 120.2 . . ?
C314 C319 C318 120.7(9) . . ?
C314 C319 H319 119.6 . . ?
C318 C319 H319 119.6 . . ?
N49 C320 C326 123.6(8) . . ?
N49 C320 C321 118.5(8) . . ?
C326 C320 C321 117.9(8) . . ?
N50 C321 C322 122.7(8) . . ?
N50 C321 C320 115.6(8) . . ?
C322 C321 C320 121.6(9) . . ?
C323 C322 C321 118.2(10) . . ?
C323 C322 H322 120.9 . . ?
C321 C322 H322 120.9 . . ?
C324 C323 C322 119.9(11) . . ?
C324 C323 H323 120.0 . . ?
C322 C323 H323 120.0 . . ?
C323 C324 C325 118.8(11) . . ?
C323 C324 H324 120.6 . . ?
C325 C324 H324 120.6 . . ?
N50 C325 C324 122.4(11) . . ?
N50 C325 H325 118.8 . . ?
C324 C325 H325 118.8 . . ?
N51 C326 C327 124.3(9) . . ?
N51 C326 C320 115.1(8) . . ?
C327 C326 C320 120.6(9) . . ?
C328 C327 C326 116.8(11) . . ?
C328 C327 H327 121.6 . . ?
C326 C327 H327 121.6 . . ?
C329 C328 C327 121.3(12) . . ?
C329 C328 H328 119.3 . . ?
C327 C328 H328 119.3 . . ?
C328 C329 C330 117.7(12) . . ?
C328 C329 H329 121.2 . . ?
C330 C329 H329 121.2 . . ?
N51 C330 C329 122.5(11) . . ?
N51 C330 H330 118.8 . . ?
C329 C330 H330 118.8 . . ?
C336 C331 C332 120.2(9) . . ?
C336 C331 O18 120.5(8) . . ?
C332 C331 O18 119.3(9) . . ?
C331 C332 C333 120.8(9) . . ?
C331 C332 H332 119.6 . . ?
C333 C332 H332 119.6 . . ?
C334 C333 C332 119.2(9) . . ?
C334 C333 H333 120.4 . . ?
C332 C333 H333 120.4 . . ?
C335 C334 C333 119.9(8) . . ?
C335 C334 N52 120.1(8) . . ?
C333 C334 N52 119.7(8) . . ?
C334 C335 C336 120.4(9) . . ?
C334 C335 H335 119.8 . . ?
C336 C335 H335 119.8 . . ?
C331 C336 C335 119.4(9) . . ?
C331 C336 H336 120.3 . . ?
C335 C336 H336 120.3 . . ?
N52 C337 C338 119.1(8) . . ?
N52 C337 C343 123.3(8) . . ?
C338 C337 C343 117.6(8) . . ?
N53 C338 C339 122.3(9) . . ?
N53 C338 C337 115.9(8) . . ?
C339 C338 C337 121.9(9) . . ?
C340 C339 C338 119.4(11) . . ?
C340 C339 H339 120.3 . . ?
C338 C339 H339 120.3 . . ?
C341 C340 C339 118.8(12) . . ?
C341 C340 H340 120.6 . . ?
C339 C340 H340 120.6 . . ?
C340 C341 C342 119.6(12) . . ?
C340 C341 H341 120.2 . . ?
C342 C341 H341 120.2 . . ?
N53 C342 C341 122.8(12) . . ?
N53 C342 H342 118.6 . . ?
C341 C342 H342 118.6 . . ?
N54 C343 C344 121.3(9) . . ?
N54 C343 C337 115.1(9) . . ?
C344 C343 C337 123.3(9) . . ?
C343 C344 C345 120.3(11) . . ?
C343 C344 H344 119.9 . . ?
C345 C344 H344 119.9 . . ?
C346 C345 C344 117.4(12) . . ?
C346 C345 H345 121.3 . . ?
C344 C345 H345 121.3 . . ?
C347 C346 C345 119.1(11) . . ?
C347 C346 H346 120.5 . . ?
C345 C346 H346 120.5 . . ?
N54 C347 C346 124.1(11) . . ?
N54 C347 H347 117.9 . . ?
C346 C347 H347 117.9 . . ?
C368 O19 C365 118.1(7) . . ?
C370 O20 C374 118.1(8) . . ?
C372 O21 C391 119.3(7) . . ?
C351 N55 C355 118.7(10) . . ?
C351 N55 Cd7 123.4(8) . . ?
C355 N55 Cd7 117.2(7) . . ?
C356 N56 C362 122.9(8) . . ?
C356 N56 Cd7 115.3(6) . . ?
C362 N56 Cd7 121.5(6) . . ?
C357 N57 C361 117.7(3) . . ?
C380 N58 C377 121.3(8) . . ?
C380 N58 Cd8 116.8(6) . . ?
C377 N58 Cd8 121.2(6) . . ?
C385 N59 C381 119.3(9) . . ?
C385 N59 Cd8 122.1(8) . . ?
C381 N59 Cd8 118.2(6) . . ?
C386 N60 C390 116.1(10) . . ?
C397 N61 C394 120.6(8) . . ?
C397 N61 Cd6 116.5(6) . . ?
C394 N61 Cd6 122.1(6) . . ?
C402 N62 C398 118.2(9) . . ?
C402 N62 Cd6 123.9(7) . . ?
C398 N62 Cd6 117.4(6) . . ?
C403 N63 C407 117.3(10) . . ?
N55 C351 C352 122.7(12) . . ?
N55 C351 H351 118.6 . . ?
C352 C351 H351 118.6 . . ?
C353 C352 C351 119.0(13) . . ?
C353 C352 H352 120.5 . . ?
C351 C352 H352 120.5 . . ?
C352 C353 C354 118.6(13) . . ?
C352 C353 H353 120.7 . . ?
C354 C353 H353 120.7 . . ?
C353 C354 C355 120.1(12) . . ?
C353 C354 H354 119.9 . . ?
C355 C354 H354 119.9 . . ?
N55 C355 C354 120.6(10) . . ?
N55 C355 C356 115.9(9) . . ?
C354 C355 C356 123.4(10) . . ?
N56 C356 C355 120.4(8) . . ?
N56 C356 C357 125.5(9) . . ?
C355 C356 C357 114.1(8) . . ?
N57 C357 C358 123.7(3) . . ?
N57 C357 C356 116.9(7) . . ?
C358 C357 C356 119.4(7) . . ?
C359 C358 C357 118.0(3) . . ?
C359 C358 H358 121.0 . . ?
C357 C358 H358 121.0 . . ?
C358 C359 C360 119.6(3) . . ?
C358 C359 H359 120.2 . . ?
C360 C359 H359 120.2 . . ?
C359 C360 C361 118.9(3) . . ?
C359 C360 H360 120.5 . . ?
C361 C360 H360 120.5 . . ?
N57 C361 C360 122.0(3) . . ?
N57 C361 H361 119.0 . . ?
C360 C361 H361 119.0 . . ?
C363 C362 C367 119.2(9) . . ?
C363 C362 N56 120.7(8) . . ?
C367 C362 N56 119.9(9) . . ?
C362 C363 C364 120.2(9) . . ?
C362 C363 H363 119.9 . . ?
C364 C363 H363 119.9 . . ?
C365 C364 C363 120.2(10) . . ?
C365 C364 H364 119.9 . . ?
C363 C364 H364 119.9 . . ?
C366 C365 C364 119.8(9) . . ?
C366 C365 O19 122.1(9) . . ?
C364 C365 O19 118.1(9) . . ?
C365 C366 C367 120.5(9) . . ?
C365 C366 H366 119.8 . . ?
C367 C366 H366 119.8 . . ?
C366 C367 C362 120.0(9) . . ?
C366 C367 H367 120.0 . . ?
C362 C367 H367 120.0 . . ?
O19 C368 C373 121.2(8) . . ?
O19 C368 C369 118.1(8) . . ?
C373 C368 C369 120.6(8) . . ?
C370 C369 C368 119.0(8) . . ?
C370 C369 H369 120.5 . . ?
C368 C369 H369 120.5 . . ?
C369 C370 C371 122.1(8) . . ?
C369 C370 O20 121.3(8) . . ?
C371 C370 O20 116.1(8) . . ?
C370 C371 C372 117.4(8) . . ?
C370 C371 H371 121.3 . . ?
C372 C371 H371 121.3 . . ?
C373 C372 C371 122.7(8) . . ?
C373 C372 O21 115.2(8) . . ?
C371 C372 O21 121.8(8) . . ?
C372 C373 C368 118.1(8) . . ?
C372 C373 H373 121.0 . . ?
C368 C373 H373 121.0 . . ?
C375 C374 C379 121.0(9) . . ?
C375 C374 O20 121.1(9) . . ?
C379 C374 O20 117.5(9) . . ?
C374 C375 C376 119.5(9) . . ?
C374 C375 H375 120.3 . . ?
C376 C375 H375 120.3 . . ?
C377 C376 C375 120.8(9) . . ?
C377 C376 H376 119.6 . . ?
C375 C376 H376 119.6 . . ?
C376 C377 C378 119.3(9) . . ?
C376 C377 N58 120.7(9) . . ?
C378 C377 N58 119.7(8) . . ?
C379 C378 C377 120.0(9) . . ?
C379 C378 H378 120.0 . . ?
C377 C378 H378 120.0 . . ?
C374 C379 C378 119.3(10) . . ?
C374 C379 H379 120.4 . . ?
C378 C379 H379 120.4 . . ?
N58 C380 C386 125.8(8) . . ?
N58 C380 C381 118.0(8) . . ?
C386 C380 C381 116.2(8) . . ?
N59 C381 C382 122.1(9) . . ?
N59 C381 C380 116.4(8) . . ?
C382 C381 C380 121.3(9) . . ?
C381 C382 C383 118.7(10) . . ?
C381 C382 H382 120.7 . . ?
C383 C382 H382 120.7 . . ?
C384 C383 C382 119.4(11) . . ?
C384 C383 H383 120.3 . . ?
C382 C383 H383 120.3 . . ?
C383 C384 C385 119.4(11) . . ?
C383 C384 H384 120.3 . . ?
C385 C384 H384 120.3 . . ?
N59 C385 C384 121.1(11) . . ?
N59 C385 H385 119.5 . . ?
C384 C385 H385 119.5 . . ?
N60 C386 C387 123.5(9) . . ?
N60 C386 C380 116.1(9) . . ?
C387 C386 C380 120.2(9) . . ?
C388 C387 C386 117.3(11) . . ?
C388 C387 H387 121.4 . . ?
C386 C387 H387 121.4 . . ?
C389 C388 C387 122.6(12) . . ?
C389 C388 H388 118.7 . . ?
C387 C388 H388 118.7 . . ?
C388 C389 C390 117.4(12) . . ?
C388 C389 H389 121.3 . . ?
C390 C389 H389 121.3 . . ?
N60 C390 C389 122.9(12) . . ?
N60 C390 H390 118.5 . . ?
C389 C390 H390 118.5 . . ?
C392 C391 C396 120.8(8) . . ?
C392 C391 O21 122.1(8) . . ?
C396 C391 O21 116.9(8) . . ?
C391 C392 C393 119.7(9) . . ?
C391 C392 H392 120.1 . . ?
C393 C392 H392 120.1 . . ?
C392 C393 C394 120.4(9) . . ?
C392 C393 H393 119.8 . . ?
C394 C393 H393 119.8 . . ?
C393 C394 C395 119.5(8) . . ?
C393 C394 N61 120.3(9) . . ?
C395 C394 N61 120.0(8) . . ?
C394 C395 C396 120.3(9) . . ?
C394 C395 H395 119.9 . . ?
C396 C395 H395 119.9 . . ?
C391 C396 C395 119.2(9) . . ?
C391 C396 H396 120.4 . . ?
C395 C396 H396 120.4 . . ?
N61 C397 C403 123.7(8) . . ?
N61 C397 C398 119.0(8) . . ?
C403 C397 C398 117.3(8) . . ?
N62 C398 C399 122.3(8) . . ?
N62 C398 C397 115.9(8) . . ?
C399 C398 C397 121.7(8) . . ?
C398 C399 C400 119.2(10) . . ?
C398 C399 H399 120.4 . . ?
C400 C399 H399 120.4 . . ?
C401 C400 C399 117.8(11) . . ?
C401 C400 H400 121.1 . . ?
C399 C400 H400 121.1 . . ?
C400 C401 C402 121.4(11) . . ?
C400 C401 H401 119.3 . . ?
C402 C401 H401 119.3 . . ?
N62 C402 C401 121.1(10) . . ?
N62 C402 H402 119.5 . . ?
C401 C402 H402 119.5 . . ?
N63 C403 C404 122.9(9) . . ?
N63 C403 C397 115.9(8) . . ?
C404 C403 C397 121.1(9) . . ?
C403 C404 C405 119.1(11) . . ?
C403 C404 H404 120.5 . . ?
C405 C404 H404 120.5 . . ?
C406 C405 C404 118.3(12) . . ?
C406 C405 H405 120.8 . . ?
C404 C405 H405 120.8 . . ?
C405 C406 C407 118.9(12) . . ?
C405 C406 H406 120.6 . . ?
C407 C406 H406 120.6 . . ?
N63 C407 C406 123.3(12) . . ?
N63 C407 H407 118.3 . . ?
C406 C407 H407 118.3 . . ?
C428 O22 C425 117.9(7) . . ?
C430 O23 C435 118.0(7) . . ?
C452 O24 C433 118.0(8) . . ?
C411 N64 C415 118.4(8) . . ?
C411 N64 Cd7 122.5(7) . . ?
C415 N64 Cd7 118.6(6) . . ?
C416 N65 C422 121.0(8) . . ?
C416 N65 Cd7 117.2(5) . . ?
C422 N65 Cd7 121.7(6) . . ?
C417 N66 C421 118.2(9) . . ?
C441 N67 C438 119.1(8) . . ?
C441 N67 Cd5 119.1(6) . . ?
C438 N67 Cd5 121.8(6) . . ?
C446 N68 C442 117.2(10) . . ?
C446 N68 Cd5 124.9(9) . . ?
C442 N68 Cd5 117.8(7) . . ?
C447 N69 C451 114.6(11) . . ?
C458 N70 C455 123.8(9) . . ?
C458 N70 Cd8 115.2(7) . . ?
C455 N70 Cd8 120.1(7) . . ?
C459 N71 C463 117.7(4) . . ?
C459 N71 Cd8 117.3(5) . . ?
C463 N71 Cd8 123.5(5) . . ?
C464 N72 C468 117.4(4) . . ?
N64 C411 C412 121.4(10) . . ?
N64 C411 H411 119.3 . . ?
C412 C411 H411 119.3 . . ?
C413 C412 C411 120.6(10) . . ?
C413 C412 H412 119.7 . . ?
C411 C412 H412 119.7 . . ?
C412 C413 C414 118.9(10) . . ?
C412 C413 H413 120.6 . . ?
C414 C413 H413 120.6 . . ?
C413 C414 C415 118.2(9) . . ?
C413 C414 H414 120.9 . . ?
C415 C414 H414 120.9 . . ?
N64 C415 C414 122.5(8) . . ?
N64 C415 C416 115.8(7) . . ?
C414 C415 C416 121.6(8) . . ?
N65 C416 C417 124.4(8) . . ?
N65 C416 C415 118.2(8) . . ?
C417 C416 C415 117.4(7) . . ?
N66 C417 C418 121.8(9) . . ?
N66 C417 C416 115.0(8) . . ?
C418 C417 C416 123.1(9) . . ?
C417 C418 C419 118.9(11) . . ?
C417 C418 H418 120.6 . . ?
C419 C418 H418 120.6 . . ?
C420 C419 C418 119.2(12) . . ?
C420 C419 H419 120.4 . . ?
C418 C419 H419 120.4 . . ?
C421 C420 C419 118.4(11) . . ?
C421 C420 H420 120.8 . . ?
C419 C420 H420 120.8 . . ?
N66 C421 C420 123.5(11) . . ?
N66 C421 H421 118.3 . . ?
C420 C421 H421 118.3 . . ?
C427 C422 C423 120.5(8) . . ?
C427 C422 N65 119.5(8) . . ?
C423 C422 N65 119.8(8) . . ?
C424 C423 C422 119.8(9) . . ?
C424 C423 H423 120.1 . . ?
C422 C423 H423 120.1 . . ?
C425 C424 C423 119.4(9) . . ?
C425 C424 H424 120.3 . . ?
C423 C424 H424 120.3 . . ?
C424 C425 C426 121.0(8) . . ?
C424 C425 O22 117.4(9) . . ?
C426 C425 O22 121.3(9) . . ?
C425 C426 C427 119.9(9) . . ?
C425 C426 H426 120.1 . . ?
C427 C426 H426 120.1 . . ?
C422 C427 C426 119.3(9) . . ?
C422 C427 H427 120.3 . . ?
C426 C427 H427 120.3 . . ?
C434 C428 O22 122.5(8) . . ?
C434 C428 C429 121.4(8) . . ?
O22 C428 C429 115.7(8) . . ?
C430 C429 C428 117.5(8) . . ?
C430 C429 H429 121.3 . . ?
C428 C429 H429 121.3 . . ?
C432 C430 C429 122.9(8) . . ?
C432 C430 O23 114.7(8) . . ?
C429 C430 O23 122.1(8) . . ?
C430 C432 C433 117.3(9) . . ?
C430 C432 H432 121.4 . . ?
C433 C432 H432 121.4 . . ?
C434 C433 C432 122.2(9) . . ?
C434 C433 O24 116.3(8) . . ?
C432 C433 O24 121.1(8) . . ?
C433 C434 C428 118.6(9) . . ?
C433 C434 H434 120.7 . . ?
C428 C434 H434 120.7 . . ?
C436 C435 C440 121.4(9) . . ?
C436 C435 O23 121.1(10) . . ?
C440 C435 O23 117.3(10) . . ?
C435 C436 C437 119.2(10) . . ?
C435 C436 H436 120.4 . . ?
C437 C436 H436 120.4 . . ?
C438 C437 C436 120.1(10) . . ?
C438 C437 H437 120.0 . . ?
C436 C437 H437 120.0 . . ?
C437 C438 C439 120.1(9) . . ?
C437 C438 N67 120.7(9) . . ?
C439 C438 N67 119.1(8) . . ?
C440 C439 C438 120.6(10) . . ?
C440 C439 H439 119.7 . . ?
C438 C439 H439 119.7 . . ?
C439 C440 C435 118.6(10) . . ?
C439 C440 H440 120.7 . . ?
C435 C440 H440 120.7 . . ?
N67 C441 C442 117.6(9) . . ?
N67 C441 C447 124.9(9) . . ?
C442 C441 C447 117.5(9) . . ?
N68 C442 C443 122.2(10) . . ?
N68 C442 C441 116.1(9) . . ?
C443 C442 C441 121.7(10) . . ?
C444 C443 C442 118.6(12) . . ?
C444 C443 H443 120.7 . . ?
C442 C443 H443 120.7 . . ?
C443 C444 C445 120.5(13) . . ?
C443 C444 H444 119.8 . . ?
C445 C444 H444 119.8 . . ?
C444 C445 C446 117.4(13) . . ?
C444 C445 H445 121.3 . . ?
C446 C445 H445 121.3 . . ?
N68 C446 C445 124.1(13) . . ?
N68 C446 H446 118.0 . . ?
C445 C446 H446 118.0 . . ?
N69 C447 C448 124.6(10) . . ?
N69 C447 C441 113.9(9) . . ?
C448 C447 C441 121.5(9) . . ?
C447 C448 C449 119.9(11) . . ?
C447 C448 H448 120.1 . . ?
C449 C448 H448 120.1 . . ?
C450 C449 C448 117.9(12) . . ?
C450 C449 H449 121.1 . . ?
C448 C449 H449 121.1 . . ?
C449 C450 C451 119.7(13) . . ?
C449 C450 H450 120.1 . . ?
C451 C450 H450 120.1 . . ?
N69 C451 C450 123.3(12) . . ?
N69 C451 H451 118.4 . . ?
C450 C451 H451 118.4 . . ?
C457 C452 C453 120.9(9) . . ?
C457 C452 O24 117.9(9) . . ?
C453 C452 O24 121.1(9) . . ?
C452 C453 C454 120.2(10) . . ?
C452 C453 H453 119.9 . . ?
C454 C453 H453 119.9 . . ?
C453 C454 C455 119.8(10) . . ?
C453 C454 H454 120.1 . . ?
C455 C454 H454 120.1 . . ?
C456 C455 C454 119.0(9) . . ?
C456 C455 N70 121.7(9) . . ?
C454 C455 N70 119.1(9) . . ?
C455 C456 C457 120.9(9) . . ?
C455 C456 H456 119.5 . . ?
C457 C456 H456 119.5 . . ?
C452 C457 C456 119.0(10) . . ?
C452 C457 H457 120.5 . . ?
C456 C457 H457 120.5 . . ?
N70 C458 C464 123.3(9) . . ?
N70 C458 C459 119.3(9) . . ?
C464 C458 C459 117.5(8) . . ?
N71 C459 C460 123.3(4) . . ?
N71 C459 C458 115.3(7) . . ?
C460 C459 C458 121.4(7) . . ?
C461 C460 C459 118.3(4) . . ?
C461 C460 H460 120.9 . . ?
C459 C460 H460 120.9 . . ?
C460 C461 C462 119.7(4) . . ?
C460 C461 H461 120.1 . . ?
C462 C461 H461 120.1 . . ?
C461 C462 C463 118.8(4) . . ?
C461 C462 H462 120.6 . . ?
C463 C462 H462 120.6 . . ?
N71 C463 C462 122.2(4) . . ?
N71 C463 H463 118.9 . . ?
C462 C463 H463 118.9 . . ?
N72 C464 C465 124.0(4) . . ?
N72 C464 C458 120.9(8) . . ?
C465 C464 C458 115.1(8) . . ?
C466 C465 C464 118.1(4) . . ?
C466 C465 H465 121.0 . . ?
C464 C465 H465 121.0 . . ?
C465 C466 C467 119.4(4) . . ?
C465 C466 H466 120.3 . . ?
C467 C466 H466 120.3 . . ?
C466 C467 C468 119.2(4) . . ?
C466 C467 H467 120.4 . . ?
C468 C467 H467 120.4 . . ?
N72 C468 C467 122.0(4) . . ?
N72 C468 H468 119.0 . . ?
C467 C468 H468 119.0 . . ?
O1A S1A O3A 115.2(9) . . ?
O1A S1A O2A 115.0(9) . . ?
O3A S1A O2A 117.2(9) . . ?
O1A S1A C1A 104.0(8) . . ?
O3A S1A C1A 103.0(8) . . ?
O2A S1A C1A 98.9(7) . . ?
F2A C1A F3A 110.5(16) . . ?
F2A C1A F1A 114.0(16) . . ?
F3A C1A F1A 113.5(15) . . ?
F2A C1A S1A 108.7(12) . . ?
F3A C1A S1A 106.2(11) . . ?
F1A C1A S1A 103.2(11) . . ?
O2U S1U O3U 110(2) . . ?
O2U S1U O1U 119(2) . . ?
O3U S1U O1U 107(2) . . ?
O2U S1U C1U 111(2) . . ?
O3U S1U C1U 105(2) . . ?
O1U S1U C1U 104.5(18) . . ?
F2U C1U F1U 108(3) . . ?
F2U C1U F3U 110(3) . . ?
F1U C1U F3U 109(3) . . ?
F2U C1U S1U 114(2) . . ?
F1U C1U S1U 114(2) . . ?
F3U C1U S1U 102(2) . . ?
O1B S1B O2B 116.8(14) . . ?
O1B S1B O3B 109.8(15) . . ?
O2B S1B O3B 124.4(15) . . ?
O1B S1B C1B 100.2(12) . . ?
O2B S1B C1B 99.6(12) . . ?
O3B S1B C1B 100.4(12) . . ?
F2B C1B F3B 109(2) . . ?
F2B C1B F1B 111(2) . . ?
F3B C1B F1B 123(2) . . ?
F2B C1B S1B 105.8(16) . . ?
F3B C1B S1B 100.5(15) . . ?
F1B C1B S1B 106.3(16) . . ?
O3J S1J O1J 114.4(18) . . ?
O3J S1J O2J 112.6(19) . . ?
O1J S1J O2J 128(2) . . ?
O3J S1J C1J 102.5(16) . . ?
O1J S1J C1J 93.7(15) . . ?
O2J S1J C1J 96.9(15) . . ?
F2J C1J F3J 121(2) . . ?
F2J C1J F1J 112(2) . . ?
F3J C1J F1J 109(2) . . ?
F2J C1J S1J 102.6(18) . . ?
F3J C1J S1J 107.6(18) . . ?
F1J C1J S1J 102.9(17) . . ?
O3JJ S1JJ O1JJ 122(3) . . ?
O3JJ S1JJ O2JJ 110(3) . . ?
O1JJ S1JJ O2JJ 113(3) . . ?
O3JJ S1JJ C1JJ 103(2) . . ?
O1JJ S1JJ C1JJ 103(2) . . ?
O2JJ S1JJ C1JJ 104(2) . . ?
F1JJ C1JJ F2JJ 111(3) . . ?
F1JJ C1JJ F3JJ 107(3) . . ?
F2JJ C1JJ F3JJ 106(3) . . ?
F1JJ C1JJ S1JJ 114(2) . . ?
F2JJ C1JJ S1JJ 113(2) . . ?
F3JJ C1JJ S1JJ 105(2) . . ?
O1C S1C O3C 119.0(14) . . ?
O1C S1C O2C 112.7(16) . . ?
O3C S1C O2C 107.7(16) . . ?
O1C S1C C1C 109.4(11) . . ?
O3C S1C C1C 109.9(12) . . ?
O2C S1C C1C 95.7(13) . . ?
F3C C1C F1C 115(2) . . ?
F3C C1C F2C 120(2) . . ?
F1C C1C F2C 112.0(19) . . ?
F3C C1C S1C 103.8(17) . . ?
F1C C1C S1C 103.1(15) . . ?
F2C C1C S1C 100.3(14) . . ?
O2L S1L O3L 121(2) . . ?
O2L S1L O1L 114(2) . . ?
O3L S1L O1L 109(2) . . ?
O2L S1L C1L 111(2) . . ?
O3L S1L C1L 97.4(18) . . ?
O1L S1L C1L 101.8(18) . . ?
F3L C1L F1L 114(3) . . ?
F3L C1L F2L 103(3) . . ?
F1L C1L F2L 110(3) . . ?
F3L C1L S1L 115(2) . . ?
F1L C1L S1L 108(2) . . ?
F2L C1L S1L 107(2) . . ?
O2CC S1CC O1CC 125(2) . . ?
O2CC S1CC O3CC 113(2) . . ?
O1CC S1CC O3CC 110(2) . . ?
O2CC S1CC C1CC 102.6(16) . . ?
O1CC S1CC C1CC 101.7(18) . . ?
O3CC S1CC C1CC 102(2) . . ?
F3CC C1CC F1CC 120(3) . . ?
F3CC C1CC F2CC 108(3) . . ?
F1CC C1CC F2CC 113(3) . . ?
F3CC C1CC S1CC 106(2) . . ?
F1CC C1CC S1CC 103(2) . . ?
F2CC C1CC S1CC 107(2) . . ?
O1D S1D O3D 118.3(12) . . ?
O1D S1D O2D 117.3(12) . . ?
O3D S1D O2D 110.4(11) . . ?
O1D S1D C1D 103.2(10) . . ?
O3D S1D C1D 101.5(10) . . ?
O2D S1D C1D 103.2(11) . . ?
F3D C1D F2D 113.2(19) . . ?
F3D C1D F1D 111.8(18) . . ?
F2D C1D F1D 106.3(17) . . ?
F3D C1D S1D 106.3(14) . . ?
F2D C1D S1D 110.3(14) . . ?
F1D C1D S1D 108.8(14) . . ?
O1DD S1DD O2DD 119(3) . . ?
O1DD S1DD O3DD 116(3) . . ?
O2DD S1DD O3DD 114(3) . . ?
O1DD S1DD C1DD 101.7(18) . . ?
O2DD S1DD C1DD 101(3) . . ?
O3DD S1DD C1DD 101(2) . . ?
F2DD C1DD F1DD 110(3) . . ?
F2DD C1DD F3DD 107(3) . . ?
F1DD C1DD F3DD 105(3) . . ?
F2DD C1DD S1DD 112(3) . . ?
F1DD C1DD S1DD 110(3) . . ?
F3DD C1DD S1DD 112(3) . . ?
O2F S1F O3F 118(2) . . ?
O2F S1F O1F 118(2) . . ?
O3F S1F O1F 114.0(19) . . ?
O2F S1F C1F 95.9(15) . . ?
O3F S1F C1F 102.3(16) . . ?
O1F S1F C1F 104.1(15) . . ?
F1F C1F F2F 116(2) . . ?
F1F C1F F3F 110(2) . . ?
F2F C1F F3F 117(2) . . ?
F1F C1F S1F 110.1(19) . . ?
F2F C1F S1F 103.0(15) . . ?
F3F C1F S1F 99.5(16) . . ?
O1W S1W O3W 110.5(13) . . ?
O1W S1W O2W 118.8(16) . . ?
O3W S1W O2W 125.0(15) . . ?
O1W S1W C1W 100.2(12) . . ?
O3W S1W C1W 96.6(11) . . ?
O2W S1W C1W 97.3(14) . . ?
F2W C1W F1W 119(2) . . ?
F2W C1W F3W 111(2) . . ?
F1W C1W F3W 119(2) . . ?
F2W C1W S1W 102.4(16) . . ?
F1W C1W S1W 101.8(16) . . ?
F3W C1W S1W 99.8(15) . . ?
O1FF S1FF O3FF 123(3) . . ?
O1FF S1FF O2FF 109(3) . . ?
O3FF S1FF O2FF 110(2) . . ?
O1FF S1FF C1FF 114(2) . . ?
O3FF S1FF C1FF 103.0(19) . . ?
O2FF S1FF C1FF 93.7(19) . . ?
F1FF C1FF F2FF 110(3) . . ?
F1FF C1FF F3FF 109(3) . . ?
F2FF C1FF F3FF 118(3) . . ?
F1FF C1FF S1FF 111(2) . . ?
F2FF C1FF S1FF 104(2) . . ?
F3FF C1FF S1FF 104.3(18) . . ?
O1G S1G O2G 121.0(13) . . ?
O1G S1G O3G 113.0(12) . . ?
O2G S1G O3G 114.8(11) . . ?
O1G S1G C1G 103.3(11) . . ?
O2G S1G C1G 102.1(11) . . ?
O3G S1G C1G 98.2(10) . . ?
F2G C1G F1G 113(2) . . ?
F2G C1G F3G 110(2) . . ?
F1G C1G F3G 118(2) . . ?
F2G C1G S1G 108.2(18) . . ?
F1G C1G S1G 106.6(17) . . ?
F3G C1G S1G 99.2(15) . . ?
O3H S1H O2H 109.8(19) . . ?
O3H S1H O1H 113(2) . . ?
O2H S1H O1H 117(2) . . ?
O3H S1H C1H 103.2(16) . . ?
O2H S1H C1H 107.6(16) . . ?
O1H S1H C1H 105.1(17) . . ?
F1H C1H F3H 117(2) . . ?
F1H C1H F2H 105(2) . . ?
F3H C1H F2H 112(2) . . ?
F1H C1H S1H 106.2(17) . . ?
F3H C1H S1H 108.2(19) . . ?
F2H C1H S1H 108.6(18) . . ?
O2E S1E O1E 118.1(14) . . ?
O2E S1E O3E 109.7(13) . . ?
O1E S1E O3E 118.3(13) . . ?
O2E S1E C1E 107.9(12) . . ?
O1E S1E C1E 100.9(11) . . ?
O3E S1E C1E 99.0(11) . . ?
F3E C1E F1E 118(2) . . ?
F3E C1E F2E 114(2) . . ?
F1E C1E F2E 112.2(19) . . ?
F3E C1E S1E 108.3(16) . . ?
F1E C1E S1E 98.9(14) . . ?
F2E C1E S1E 103.8(15) . . ?
O2HH S1HH O3HH 123(2) . . ?
O2HH S1HH O1HH 115(2) . . ?
O3HH S1HH O1HH 106.5(19) . . ?
O2HH S1HH C1HH 98.7(16) . . ?
O3HH S1HH C1HH 108.6(19) . . ?
O1HH S1HH C1HH 103.2(16) . . ?
F1HH C1HH F2HH 128(3) . . ?
F1HH C1HH F3HH 106(2) . . ?
F2HH C1HH F3HH 109(2) . . ?
F1HH C1HH S1HH 107(2) . . ?
F2HH C1HH S1HH 102.1(19) . . ?
F3HH C1HH S1HH 102.3(19) . . ?
O2I S1I O3I 118(2) . . ?
O2I S1I O1I 107.0(19) . . ?
O3I S1I O1I 112.3(19) . . ?
O2I S1I C1I 114.8(17) . . ?
O3I S1I C1I 104.5(15) . . ?
O1I S1I C1I 98.9(15) . . ?
F3I C1I F1I 107(2) . . ?
F3I C1I F2I 112(2) . . ?
F1I C1I F2I 109(2) . . ?
F3I C1I S1I 119(2) . . ?
F1I C1I S1I 107(2) . . ?
F2I C1I S1I 101.9(17) . . ?
O1II S1II O3II 127(3) . . ?
O1II S1II O2II 113(3) . . ?
O3II S1II O2II 112(3) . . ?
O1II S1II C1II 102(2) . . ?
O3II S1II C1II 100(2) . . ?
O2II S1II C1II 95(2) . . ?
F3II C1II F1II 113(3) . . ?
F3II C1II F2II 114(3) . . ?
F1II C1II F2II 104(3) . . ?
F3II C1II S1II 107(2) . . ?
F1II C1II S1II 114(3) . . ?
F2II C1II S1II 106(2) . . ?
O3K S1K O1K 116.8(17) . . ?
O3K S1K O2K 116.8(17) . . ?
O1K S1K O2K 114.1(16) . . ?
O3K S1K C1K 103.7(14) . . ?
O1K S1K C1K 103.0(13) . . ?
O2K S1K C1K 98.7(13) . . ?
F2K C1K F3K 108(2) . . ?
F2K C1K F1K 120(2) . . ?
F3K C1K F1K 112(2) . . ?
F2K C1K S1K 103.9(16) . . ?
F3K C1K S1K 103.7(16) . . ?
F1K C1K S1K 108.1(17) . . ?
O1Z S1Z O3Z 125(3) . . ?
O1Z S1Z O2Z 112(3) . . ?
O3Z S1Z O2Z 115(3) . . ?
O1Z S1Z C1Z 102(2) . . ?
O3Z S1Z C1Z 100(2) . . ?
O2Z S1Z C1Z 96(2) . . ?
F2Z C1Z F3Z 110(3) . . ?
F2Z C1Z F1Z 107(3) . . ?
F3Z C1Z F1Z 109(3) . . ?
F2Z C1Z S1Z 109(3) . . ?
F3Z C1Z S1Z 112(3) . . ?
F1Z C1Z S1Z 109(3) . . ?
O3M S1M O1M 121.1(11) . . ?
O3M S1M O2M 118.4(11) . . ?
O1M S1M O2M 110.1(9) . . ?
O3M S1M C1M 101.4(9) . . ?
O1M S1M C1M 101.3(9) . . ?
O2M S1M C1M 99.6(8) . . ?
F1M C1M F3M 109.7(17) . . ?
F1M C1M F2M 115.6(18) . . ?
F3M C1M F2M 120.6(17) . . ?
F1M C1M S1M 105.5(13) . . ?
F3M C1M S1M 104.1(12) . . ?
F2M C1M S1M 98.8(11) . . ?
O2T S1T O1T 125(3) . . ?
O2T S1T O3T 112(3) . . ?
O1T S1T O3T 112(2) . . ?
O2T S1T C1T 109(2) . . ?
O1T S1T C1T 98.6(19) . . ?
O3T S1T C1T 95.7(19) . . ?
F1T C1T F3T 122(3) . . ?
F1T C1T F2T 117(3) . . ?
F3T C1T F2T 102(3) . . ?
F1T C1T S1T 109(2) . . ?
F3T C1T S1T 101(2) . . ?
F2T C1T S1T 103(2) . . ?
O3N S1N O1N 115.6(19) . . ?
O3N S1N O2N 113.0(19) . . ?
O1N S1N O2N 114.9(19) . . ?
O3N S1N C1N 106.7(18) . . ?
O1N S1N C1N 101.8(16) . . ?
O2N S1N C1N 102.9(18) . . ?
F3N C1N F1N 108(2) . . ?
F3N C1N F2N 109(2) . . ?
F1N C1N F2N 107(2) . . ?
F3N C1N S1N 112.8(18) . . ?
F1N C1N S1N 112.3(19) . . ?
F2N C1N S1N 107.3(19) . . ?
C2S C1S N1S 176(4) . . ?
C1S C2S H2S1 110.0 . . ?
C1S C2S H2S2 109.1 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.3 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O2O S1O O3O 119(3) . . ?
O2O S1O O1O 114(3) . . ?
O3O S1O O1O 112(3) . . ?
O2O S1O C1O 106(2) . . ?
O3O S1O C1O 99(2) . . ?
O1O S1O C1O 105(2) . . ?
F2O C1O F1O 105(3) . . ?
F2O C1O F3O 104(3) . . ?
F1O C1O F3O 119(3) . . ?
F2O C1O S1O 111(3) . . ?
F1O C1O S1O 109(2) . . ?
F3O C1O S1O 109(2) . . ?
O3Y S1Y O1Y 120(3) . . ?
O3Y S1Y O2Y 112(3) . . ?
O1Y S1Y O2Y 113(3) . . ?
O3Y S1Y C1Y 101(2) . . ?
O1Y S1Y C1Y 106(2) . . ?
O2Y S1Y C1Y 101(2) . . ?
F3Y C1Y F2Y 104(3) . . ?
F3Y C1Y F1Y 108(3) . . ?
F2Y C1Y F1Y 106(3) . . ?
F3Y C1Y S1Y 113(3) . . ?
F2Y C1Y S1Y 115(3) . . ?
F1Y C1Y S1Y 110(2) . . ?
O3P S1P O1P 117(2) . . ?
O3P S1P O2P 113(2) . . ?
O1P S1P O2P 114(2) . . ?
O3P S1P C1P 105.0(19) . . ?
O1P S1P C1P 105.7(19) . . ?
O2P S1P C1P 100.0(19) . . ?
F2P C1P F1P 109(3) . . ?
F2P C1P F3P 114(3) . . ?
F1P C1P F3P 107(3) . . ?
F2P C1P S1P 110(2) . . ?
F1P C1P S1P 107(2) . . ?
F3P C1P S1P 109(2) . . ?
O2V S1V O1V 108(2) . . ?
O2V S1V O3V 118(2) . . ?
O1V S1V O3V 116(2) . . ?
O2V S1V C1V 107.0(18) . . ?
O1V S1V C1V 103.2(18) . . ?
O3V S1V C1V 103.1(18) . . ?
F3V C1V F2V 113(3) . . ?
F3V C1V F1V 105(2) . . ?
F2V C1V F1V 120(3) . . ?
F3V C1V S1V 112(2) . . ?
F2V C1V S1V 102.1(19) . . ?
F1V C1V S1V 105(2) . . ?
O1VV S1VV O3VV 117(3) . . ?
O1VV S1VV O2VV 114(3) . . ?
O3VV S1VV O2VV 105(3) . . ?
O1VV S1VV C1VV 112(2) . . ?
O3VV S1VV C1VV 106(2) . . ?
O2VV S1VV C1VV 102(2) . . ?
F3VV C1VV F1VV 107(3) . . ?
F3VV C1VV F2VV 106(3) . . ?
F1VV C1VV F2VV 109(3) . . ?
F3VV C1VV S1VV 110(2) . . ?
F1VV C1VV S1VV 112(2) . . ?
F2VV C1VV S1VV 113(2) . . ?
O3Q S1Q O2Q 125(2) . . ?
O3Q S1Q O1Q 106(2) . . ?
O2Q S1Q O1Q 111(2) . . ?
O3Q S1Q C1Q 109.5(19) . . ?
O2Q S1Q C1Q 102.0(19) . . ?
O1Q S1Q C1Q 99.6(18) . . ?
F3Q C1Q F1Q 105(3) . . ?
F3Q C1Q F2Q 96(2) . . ?
F1Q C1Q F2Q 105(2) . . ?
F3Q C1Q S1Q 127(2) . . ?
F1Q C1Q S1Q 105(2) . . ?
F2Q C1Q S1Q 117(2) . . ?
O2QQ S1QQ O3QQ 120(3) . . ?
O2QQ S1QQ O1QQ 116(3) . . ?
O3QQ S1QQ O1QQ 109(3) . . ?
O2QQ S1QQ C1QQ 107(2) . . ?
O3QQ S1QQ C1QQ 106(2) . . ?
O1QQ S1QQ C1QQ 97(2) . . ?
F2QQ C1QQ F3QQ 108(3) . . ?
F2QQ C1QQ F1QQ 104(3) . . ?
F3QQ C1QQ F1QQ 107(3) . . ?
F2QQ C1QQ S1QQ 113(2) . . ?
F3QQ C1QQ S1QQ 115(2) . . ?
F1QQ C1QQ S1QQ 108(2) . . ?
O1X S1X O2X 152(3) . . ?
O1X S1X O3X 102(2) . . ?
O2X S1X O3X 87.7(17) . . ?
O1X S1X C1X 114(2) . . ?
O2X S1X C1X 92.3(17) . . ?
O3X S1X C1X 86.8(16) . . ?
F1X C1X F2X 101(2) . . ?
F1X C1X F3X 105(3) . . ?
F2X C1X F3X 104(2) . . ?
F1X C1X S1X 116(2) . . ?
F2X C1X S1X 124(2) . . ?
F3X C1X S1X 104.0(19) . . ?
O1R S1R O2R 117(3) . . ?
O1R S1R O3R 119(3) . . ?
O2R S1R O3R 114(3) . . ?
O1R S1R C1R 100(3) . . ?
O2R S1R C1R 101(3) . . ?
O3R S1R C1R 101(3) . . ?
F1R C1R F2R 107(3) . . ?
F1R C1R F3R 110(3) . . ?
F2R C1R F3R 110(3) . . ?
F1R C1R S1R 110(3) . . ?
F2R C1R S1R 114(3) . . ?
F3R C1R S1R 106(3) . . ?
O2RR S1RR O3RR 116(3) . . ?
O2RR S1RR O1RR 119(3) . . ?
O3RR S1RR O1RR 115(3) . . ?
O2RR S1RR C1RR 102(3) . . ?
O3RR S1RR C1RR 100(3) . . ?
O1RR S1RR C1RR 101(3) . . ?
F1RR C1RR F3RR 108(3) . . ?
F1RR C1RR F2RR 107(3) . . ?
F3RR C1RR F2RR 107(3) . . ?
F1RR C1RR S1RR 109(3) . . ?
F3RR C1RR S1RR 113(3) . . ?
F2RR C1RR S1RR 113(3) . . ?
O1AA S1AA O3AA 111(3) . . ?
O1AA S1AA O2AA 115(3) . . ?
O3AA S1AA O2AA 117(3) . . ?
O1AA S1AA C1AA 107(3) . . ?
O3AA S1AA C1AA 102(3) . . ?
O2AA S1AA C1AA 103(2) . . ?
F2AA C1AA F1AA 109(3) . . ?
F2AA C1AA F3AA 107(3) . . ?
F1AA C1AA F3AA 109(3) . . ?
F2AA C1AA S1AA 109(3) . . ?
F1AA C1AA S1AA 113(3) . . ?
F3AA C1AA S1AA 110(3) . . ?
O3S S1S O2S 120(3) . . ?
O3S S1S O1S 108(2) . . ?
O2S S1S O1S 108(2) . . ?
O3S S1S C1SS 105(2) . . ?
O2S S1S C1SS 110(2) . . ?
O1S S1S C1SS 106(2) . . ?
F2S C1SS F3S 109(2) . . ?
F2S C1SS F1S 110(3) . . ?
F3S C1SS F1S 96(2) . . ?
F2S C1SS S1S 117(2) . . ?
F3S C1SS S1S 120(2) . . ?
F1S C1SS S1S 102(2) . . ?
O1ZZ S1ZZ O2ZZ 134(3) . . ?
O1ZZ S1ZZ O3ZZ 104(2) . . ?
O2ZZ S1ZZ O3ZZ 111(3) . . ?
O1ZZ S1ZZ C1ZZ 107(2) . . ?
O2ZZ S1ZZ C1ZZ 99(2) . . ?
O3ZZ S1ZZ C1ZZ 93.4(19) . . ?
F2ZZ C1ZZ F3ZZ 117(3) . . ?
F2ZZ C1ZZ F1ZZ 114(3) . . ?
F3ZZ C1ZZ F1ZZ 107(3) . . ?
F2ZZ C1ZZ S1ZZ 103(2) . . ?
F3ZZ C1ZZ S1ZZ 108(2) . . ?
F1ZZ C1ZZ S1ZZ 108(2) . . ?
O1BB S1BB O3BB 118(3) . . ?
O1BB S1BB O2BB 119(3) . . ?
O3BB S1BB O2BB 112(3) . . ?
O1BB S1BB C1BB 105(3) . . ?
O3BB S1BB C1BB 100(3) . . ?
O2BB S1BB C1BB 98(2) . . ?
F2BB C1BB F1BB 111(3) . . ?
F2BB C1BB F3BB 106(3) . . ?
F1BB C1BB F3BB 109(3) . . ?
F2BB C1BB S1BB 112(3) . . ?
F1BB C1BB S1BB 110(3) . . ?
F3BB C1BB S1BB 108(3) . . ?
N2S C3S C4S 173(3) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N3S C5S C6S 177(2) . . ?
N4S C7S C8S 179(2) . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
N5S C9S C10S 175(2) . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
N6S C11S C12S 175(2) . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
N7S C13S C14S 178.4(17) . . ?
C13S C14S H14A 109.5 . . ?
C13S C14S H14B 109.5 . . ?
H14A C14S H14B 109.5 . . ?
C13S C14S H14C 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
N8S C15S C16S 175(3) . . ?
C15S C16S H16A 109.5 . . ?
C15S C16S H16B 109.5 . . ?
H16A C16S H16B 109.5 . . ?
C15S C16S H16C 109.5 . . ?
H16A C16S H16C 109.5 . . ?
H16B C16S H16C 109.5 . . ?
C19S C20S H20A 109.5 . . ?
C19S C20S H20B 109.5 . . ?
H20A C20S H20B 109.5 . . ?
C19S C20S H20C 109.5 . . ?
H20A C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
C20S C19S N10S 170(3) . . ?
N11S C21S C22S 169(6) . . ?
C21S C22S H22A 109.5 . . ?
C21S C22S H22B 109.5 . . ?
H22A C22S H22B 109.5 . . ?
C21S C22S H22C 109.5 . . ?
H22A C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
N11S C21A C22A 171(3) . . ?
C23S C24S H24A 109.5 . . ?
C23S C24S H24B 109.5 . . ?
H24A C24S H24B 109.5 . . ?
C23S C24S H24C 109.5 . . ?
H24A C24S H24C 109.5 . . ?
H24B C24S H24C 109.5 . . ?
N12S C23S C24S 173(3) . . ?
N13S C25S C26S 160(4) . . ?
C25S C26S H26A 109.5 . . ?
C25S C26S H26B 109.5 . . ?
H26A C26S H26B 109.5 . . ?
C25S C26S H26C 109.5 . . ?
H26A C26S H26C 109.5 . . ?
H26B C26S H26C 109.5 . . ?
N13A C25A C26A 160(5) . . ?
C25A C26A H26D 109.9 . . ?
C25A C26A H26E 110.6 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 107.9 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C27S C28S H28A 110.6 . . ?
C27S C28S H28B 108.1 . . ?
H28A C28S H28B 109.5 . . ?
C27S C28S H28C 109.7 . . ?
H28A C28S H28C 109.5 . . ?
H28B C28S H28C 109.5 . . ?
N14S C27S C28S 165(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N19 2.311(10) . ?
Cd1 N28 2.325(10) . ?
Cd1 N1 2.335(11) . ?
Cd1 N29 2.353(9) . ?
Cd1 N2 2.364(9) . ?
Cd1 N20 2.376(11) . ?
Cd2 N32 2.271(8) . ?
Cd2 N10 2.271(9) . ?
Cd2 N7 2.329(9) . ?
Cd2 N8 2.344(8) . ?
Cd2 N11 2.386(8) . ?
Cd2 N31 2.431(9) . ?
Cd3 N14 2.279(9) . ?
Cd3 N26 2.316(10) . ?
Cd3 N5 2.325(9) . ?
Cd3 N25 2.361(9) . ?
Cd3 N13 2.368(9) . ?
Cd3 N4 2.378(8) . ?
Cd4 N35 2.333(9) . ?
Cd4 N17 2.342(8) . ?
Cd4 N23 2.343(9) . ?
Cd4 N22 2.347(9) . ?
Cd4 N16 2.369(7) . ?
Cd4 N34 2.376(8) . ?
Cd5 N44 2.323(8) . ?
Cd5 N53 2.327(9) . ?
Cd5 N68 2.343(10) . ?
Cd5 N67 2.376(8) . ?
Cd5 N52 2.381(7) . ?
Cd5 N43 2.413(8) . ?
Cd6 N46 2.298(9) . ?
Cd6 N62 2.314(9) . ?
Cd6 N41 2.316(7) . ?
Cd6 N40 2.328(9) . ?
Cd6 N61 2.367(8) . ?
Cd6 N47 2.386(8) . ?
Cd7 N64 2.309(8) . ?
Cd7 N55 2.324(10) . ?
Cd7 N37 2.332(6) . ?
Cd7 N38 2.378(8) . ?
Cd7 N56 2.391(8) . ?
Cd7 N65 2.398(7) . ?
Cd8 N71 2.294(7) . ?
Cd8 N59 2.320(9) . ?
Cd8 N50 2.321(9) . ?
Cd8 N49 2.343(8) . ?
Cd8 N70 2.376(9) . ?
Cd8 N58 2.410(8) . ?
O1 C18 1.398(10) . ?
O1 C15 1.403(10) . ?
O2 C20 1.390(10) . ?
O2 C24 1.400(10) . ?
O3 C22 1.384(11) . ?
O3 C41 1.390(11) . ?
N1 C1 1.313(12) . ?
N1 C5 1.363(11) . ?
N2 C6 1.274(11) . ?
N2 C12 1.431(11) . ?
N3 C7 1.341(4) . ?
N3 C11 1.346(4) . ?
N4 C30 1.266(9) . ?
N4 C27 1.436(10) . ?
N5 C35 1.329(11) . ?
N5 C31 1.363(10) . ?
N6 C36 1.330(10) . ?
N6 C40 1.359(11) . ?
N7 C47 1.286(10) . ?
N7 C44 1.423(10) . ?
N8 C52 1.344(4) . ?
N8 C48 1.345(4) . ?
N9 C53 1.343(4) . ?
N9 C57 1.349(4) . ?
C1 C2 1.375(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.488(12) . ?
C6 C7 1.482(10) . ?
C7 C8 1.380(4) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.363(12) . ?
C12 C17 1.371(11) . ?
C13 C14 1.368(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.352(11) . ?
C16 C17 1.380(11) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.375(11) . ?
C18 C23 1.389(11) . ?
C19 C20 1.376(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(11) . ?
C21 C22 1.373(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(11) . ?
C23 H23 0.9500 . ?
C24 C29 1.376(12) . ?
C24 C25 1.379(12) . ?
C25 C26 1.365(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.364(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(11) . ?
C28 C29 1.363(12) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C36 1.494(11) . ?
C30 C31 1.500(11) . ?
C31 C32 1.373(10) . ?
C32 C33 1.375(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(12) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.380(11) . ?
C37 C38 1.365(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.357(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(12) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.364(13) . ?
C41 C46 1.367(12) . ?
C42 C43 1.363(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.372(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(11) . ?
C45 C46 1.371(11) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.476(10) . ?
C47 C53 1.480(11) . ?
C48 C49 1.382(4) . ?
C49 C50 1.374(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.379(4) . ?
C54 C55 1.375(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.380(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.387(4) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
O4 C75 1.385(10) . ?
O4 C72 1.397(10) . ?
O5 C81 1.387(9) . ?
O5 C77 1.395(9) . ?
O6 C79 1.389(9) . ?
O6 C98 1.400(9) . ?
N10 C58 1.327(11) . ?
N10 C62 1.357(10) . ?
N11 C63 1.275(9) . ?
N11 C69 1.421(9) . ?
N12 C64 1.336(10) . ?
N12 C68 1.346(12) . ?
N13 C87 1.264(10) . ?
N13 C84 1.447(10) . ?
N14 C92 1.344(4) . ?
N14 C88 1.346(4) . ?
N15 C93 1.340(13) . ?
N15 C97 1.373(13) . ?
N16 C104 1.279(9) . ?
N16 C101 1.442(9) . ?
N17 C109 1.328(10) . ?
N17 C105 1.351(10) . ?
N18 C114 1.350(11) . ?
N18 C110 1.351(10) . ?
C58 C59 1.366(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.365(13) . ?
C59 H59 0.9500 . ?
C60 C61 1.367(12) . ?
C60 H60 0.9500 . ?
C61 C62 1.378(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.487(11) . ?
C63 C64 1.487(10) . ?
C64 C65 1.338(11) . ?
C65 C66 1.375(13) . ?
C65 H65 0.9500 . ?
C66 C67 1.361(13) . ?
C66 H66 0.9500 . ?
C67 C68 1.353(13) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.375(10) . ?
C69 C70 1.382(10) . ?
C70 C71 1.364(11) . ?
C70 H70 0.9500 . ?
C71 C72 1.355(11) . ?
C71 H71 0.9500 . ?
C72 C73 1.375(11) . ?
C73 C74 1.366(11) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.371(10) . ?
C75 C76 1.385(11) . ?
C76 C77 1.379(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.374(10) . ?
C78 C79 1.372(10) . ?
C78 H78 0.9500 . ?
C79 C80 1.378(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.375(11) . ?
C81 C86 1.377(11) . ?
C82 C83 1.365(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.370(11) . ?
C83 H83 0.9500 . ?
C84 C85 1.381(11) . ?
C85 C86 1.372(10) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C93 1.497(12) . ?
C87 C88 1.512(11) . ?
C88 C89 1.380(4) . ?
C89 C90 1.374(4) . ?
C89 H89 0.9500 . ?
C90 C91 1.381(4) . ?
C90 H90 0.9500 . ?
C91 C92 1.390(4) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C94 1.354(13) . ?
C94 C95 1.359(13) . ?
C94 H94 0.9500 . ?
C95 C96 1.353(15) . ?
C95 H95 0.9500 . ?
C96 C97 1.376(15) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 C103 1.360(10) . ?
C98 C99 1.373(10) . ?
C99 C100 1.370(10) . ?
C99 H99 0.9500 . ?
C100 C101 1.378(10) . ?
C100 H100 0.9500 . ?
C101 C102 1.366(10) . ?
C102 C103 1.372(10) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C104 C110 1.481(10) . ?
C104 C105 1.495(10) . ?
C105 C106 1.370(10) . ?
C106 C107 1.391(11) . ?
C106 H106 0.9500 . ?
C107 C108 1.355(12) . ?
C107 H107 0.9500 . ?
C108 C109 1.382(12) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 C111 1.374(11) . ?
C111 C112 1.386(11) . ?
C111 H111 0.9500 . ?
C112 C113 1.362(12) . ?
C112 H112 0.9500 . ?
C113 C114 1.369(12) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
O7 C132 1.379(10) . ?
O7 C129 1.396(10) . ?
O8 C138 1.389(9) . ?
O8 C134 1.394(9) . ?
O9 C136 1.392(9) . ?
O9 C155 1.408(9) . ?
N19 C115 1.340(11) . ?
N19 C119 1.352(12) . ?
N20 C120 1.277(11) . ?
N20 C126 1.432(10) . ?
N21 C121 1.323(11) . ?
N21 C125 1.336(12) . ?
N22 C144 1.277(10) . ?
N22 C141 1.431(10) . ?
N23 C149 1.338(11) . ?
N23 C145 1.362(11) . ?
N24 C150 1.353(11) . ?
N24 C154 1.372(13) . ?
N25 C161 1.291(10) . ?
N25 C158 1.442(10) . ?
N26 C162 1.344(11) . ?
N26 C166 1.346(11) . ?
N27 C171 1.345(11) . ?
N27 C167 1.348(10) . ?
C115 C116 1.365(13) . ?
C115 H115 0.9500 . ?
C116 C117 1.373(13) . ?
C116 H116 0.9500 . ?
C117 C118 1.370(12) . ?
C117 H117 0.9500 . ?
C118 C119 1.379(12) . ?
C118 H118 0.9500 . ?
C119 C120 1.491(11) . ?
C120 C121 1.488(12) . ?
C121 C122 1.361(12) . ?
C122 C123 1.380(14) . ?
C122 H122 0.9500 . ?
C123 C124 1.354(14) . ?
C123 H123 0.9500 . ?
C124 C125 1.351(13) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 C131 1.370(11) . ?
C126 C127 1.370(11) . ?
C127 C128 1.381(11) . ?
C127 H127 0.9500 . ?
C128 C129 1.365(12) . ?
C128 H128 0.9500 . ?
C129 C130 1.365(12) . ?
C130 C131 1.379(12) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C132 C133 1.378(11) . ?
C132 C137 1.381(10) . ?
C133 C134 1.371(11) . ?
C133 H133 0.9500 . ?
C134 C135 1.375(10) . ?
C135 C136 1.373(10) . ?
C135 H135 0.9500 . ?
C136 C137 1.384(10) . ?
C137 H137 0.9500 . ?
C138 C143 1.371(11) . ?
C138 C139 1.382(11) . ?
C139 C140 1.380(11) . ?
C139 H139 0.9500 . ?
C140 C141 1.367(10) . ?
C140 H140 0.9500 . ?
C141 C142 1.378(11) . ?
C142 C143 1.366(11) . ?
C142 H142 0.9500 . ?
C143 H143 0.9500 . ?
C144 C145 1.492(11) . ?
C144 C150 1.496(11) . ?
C145 C146 1.385(11) . ?
C146 C147 1.383(12) . ?
C146 H146 0.9500 . ?
C147 C148 1.369(13) . ?
C147 H147 0.9500 . ?
C148 C149 1.398(12) . ?
C148 H148 0.9500 . ?
C149 H149 0.9500 . ?
C150 C151 1.357(12) . ?
C151 C152 1.384(13) . ?
C151 H151 0.9500 . ?
C152 C153 1.356(14) . ?
C152 H152 0.9500 . ?
C153 C154 1.391(14) . ?
C153 H153 0.9500 . ?
C154 H154 0.9500 . ?
C155 C160 1.351(10) . ?
C155 C156 1.367(10) . ?
C156 C157 1.380(10) . ?
C156 H156 0.9500 . ?
C157 C158 1.392(10) . ?
C157 H157 0.9500 . ?
C158 C159 1.357(10) . ?
C159 C160 1.392(10) . ?
C159 H159 0.9500 . ?
C160 H160 0.9500 . ?
C161 C167 1.483(11) . ?
C161 C162 1.485(11) . ?
C162 C163 1.382(11) . ?
C163 C164 1.364(12) . ?
C163 H163 0.9500 . ?
C164 C165 1.355(13) . ?
C164 H164 0.9500 . ?
C165 C166 1.386(12) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C167 C168 1.382(11) . ?
C168 C169 1.364(12) . ?
C168 H168 0.9500 . ?
C169 C170 1.364(13) . ?
C169 H169 0.9500 . ?
C170 C171 1.372(13) . ?
C170 H170 0.9500 . ?
C171 H171 0.9500 . ?
O10 C189 1.382(9) . ?
O10 C186 1.396(10) . ?
O11 C191 1.382(9) . ?
O11 C195 1.392(9) . ?
O12 C212 1.395(9) . ?
O12 C193 1.398(9) . ?
N28 C172 1.327(12) . ?
N28 C176 1.348(11) . ?
N29 C177 1.279(10) . ?
N29 C183 1.419(10) . ?
N30 C178 1.344(12) . ?
N30 C182 1.351(13) . ?
N31 C201 1.263(11) . ?
N31 C198 1.447(10) . ?
N32 C206 1.343(4) . ?
N32 C202 1.347(4) . ?
N33 C207 1.365(13) . ?
N33 C211 1.370(14) . ?
N34 C218 1.283(9) . ?
N34 C215 1.434(9) . ?
N35 C223 1.338(11) . ?
N35 C219 1.353(10) . ?
N36 C224 1.323(11) . ?
N36 C228 1.343(11) . ?
C172 C173 1.388(13) . ?
C172 H172 0.9500 . ?
C173 C174 1.367(14) . ?
C173 H173 0.9500 . ?
C174 C175 1.371(13) . ?
C174 H174 0.9500 . ?
C175 C176 1.373(12) . ?
C175 H175 0.9500 . ?
C176 C177 1.499(11) . ?
C177 C178 1.478(12) . ?
C178 C179 1.335(13) . ?
C179 C180 1.373(14) . ?
C179 H179 0.9500 . ?
C180 C181 1.358(14) . ?
C180 H180 0.9500 . ?
C181 C182 1.356(14) . ?
C181 H181 0.9500 . ?
C182 H182 0.9500 . ?
C183 C188 1.370(11) . ?
C183 C184 1.371(11) . ?
C184 C185 1.377(11) . ?
C184 H184 0.9500 . ?
C185 C186 1.368(12) . ?
C185 H185 0.9500 . ?
C186 C187 1.363(12) . ?
C187 C188 1.371(12) . ?
C187 H187 0.9500 . ?
C188 H188 0.9500 . ?
C189 C190 1.367(10) . ?
C189 C194 1.371(10) . ?
C190 C191 1.383(10) . ?
C190 H190 0.9500 . ?
C191 C192 1.376(10) . ?
C192 C193 1.377(10) . ?
C192 H192 0.9500 . ?
C193 C194 1.366(10) . ?
C194 H194 0.9500 . ?
C195 C200 1.370(10) . ?
C195 C196 1.374(10) . ?
C196 C197 1.373(11) . ?
C196 H196 0.9500 . ?
C197 C198 1.360(11) . ?
C197 H197 0.9500 . ?
C198 C199 1.385(11) . ?
C199 C200 1.364(11) . ?
C199 H199 0.9500 . ?
C200 H200 0.9500 . ?
C201 C207 1.498(12) . ?
C201 C202 1.505(11) . ?
C202 C203 1.382(4) . ?
C203 C204 1.375(4) . ?
C203 H203 0.9500 . ?
C204 C205 1.381(4) . ?
C204 H204 0.9500 . ?
C205 C206 1.390(4) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C207 C208 1.356(13) . ?
C208 C209 1.397(14) . ?
C208 H208 0.9500 . ?
C209 C210 1.352(16) . ?
C209 H209 0.9500 . ?
C210 C211 1.383(15) . ?
C210 H210 0.9500 . ?
C211 H211 0.9500 . ?
C212 C213 1.370(10) . ?
C212 C217 1.371(10) . ?
C213 C214 1.364(10) . ?
C213 H213 0.9500 . ?
C214 C215 1.380(10) . ?
C214 H214 0.9500 . ?
C215 C216 1.378(10) . ?
C216 C217 1.370(10) . ?
C216 H216 0.9500 . ?
C217 H217 0.9500 . ?
C218 C224 1.488(11) . ?
C218 C219 1.491(11) . ?
C219 C220 1.384(11) . ?
C220 C221 1.379(12) . ?
C220 H220 0.9500 . ?
C221 C222 1.356(13) . ?
C221 H221 0.9500 . ?
C222 C223 1.370(12) . ?
C222 H222 0.9500 . ?
C223 H223 0.9500 . ?
C224 C225 1.361(12) . ?
C225 C226 1.375(13) . ?
C225 H225 0.9500 . ?
C226 C227 1.352(13) . ?
C226 H226 0.9500 . ?
C227 C228 1.349(13) . ?
C227 H227 0.9500 . ?
C228 H228 0.9500 . ?
O13 C248 1.382(9) . ?
O13 C245 1.391(10) . ?
O14 C254 1.392(10) . ?
O14 C250 1.397(9) . ?
O15 C252 1.397(9) . ?
O15 C271 1.398(9) . ?
N37 C231 1.343(4) . ?
N37 C235 1.347(4) . ?
N38 C236 1.280(10) . ?
N38 C242 1.437(9) . ?
N39 C241 1.331(12) . ?
N39 C237 1.331(10) . ?
N40 C260 1.269(10) . ?
N40 C257 1.436(10) . ?
N41 C265 1.344(4) . ?
N41 C261 1.349(4) . ?
N42 C266 1.344(4) . ?
N42 C270 1.350(4) . ?
N43 C277 1.273(9) . ?
N43 C274 1.431(10) . ?
N44 C282 1.336(10) . ?
N44 C278 1.347(10) . ?
N45 C283 1.317(11) . ?
N45 C287 1.336(12) . ?
C231 C232 1.380(4) . ?
C231 H231 0.9500 . ?
C232 C233 1.373(4) . ?
C232 H232 0.9500 . ?
C233 C234 1.382(4) . ?
C233 H233 0.9500 . ?
C234 C235 1.389(4) . ?
C234 H234 0.9500 . ?
C235 C236 1.487(9) . ?
C236 C237 1.480(11) . ?
C237 C238 1.359(11) . ?
C238 C239 1.373(12) . ?
C238 H238 0.9500 . ?
C239 C240 1.368(12) . ?
C239 H239 0.9500 . ?
C240 C241 1.356(12) . ?
C240 H240 0.9500 . ?
C241 H241 0.9500 . ?
C242 C247 1.369(11) . ?
C242 C243 1.388(10) . ?
C243 C244 1.387(11) . ?
C243 H243 0.9500 . ?
C244 C245 1.368(11) . ?
C244 H244 0.9500 . ?
C245 C246 1.360(11) . ?
C246 C247 1.380(11) . ?
C246 H246 0.9500 . ?
C247 H247 0.9500 . ?
C248 C253 1.374(10) . ?
C248 C249 1.387(10) . ?
C249 C250 1.363(10) . ?
C249 H249 0.9500 . ?
C250 C251 1.379(10) . ?
C251 C252 1.378(10) . ?
C251 H251 0.9500 . ?
C252 C253 1.397(10) . ?
C253 H253 0.9500 . ?
C254 C255 1.365(11) . ?
C254 C259 1.368(11) . ?
C255 C256 1.368(11) . ?
C255 H255 0.9500 . ?
C256 C257 1.365(11) . ?
C256 H256 0.9500 . ?
C257 C258 1.364(10) . ?
C258 C259 1.375(11) . ?
C258 H258 0.9500 . ?
C259 H259 0.9500 . ?
C260 C266 1.489(10) . ?
C260 C261 1.517(10) . ?
C261 C262 1.381(4) . ?
C262 C263 1.375(4) . ?
C262 H262 0.9500 . ?
C263 C264 1.382(4) . ?
C263 H263 0.9500 . ?
C264 C265 1.390(4) . ?
C264 H264 0.9500 . ?
C265 H265 0.9500 . ?
C266 C267 1.379(4) . ?
C267 C268 1.376(4) . ?
C267 H267 0.9500 . ?
C268 C269 1.380(4) . ?
C268 H268 0.9500 . ?
C269 C270 1.390(4) . ?
C269 H269 0.9500 . ?
C270 H270 0.9500 . ?
C271 C272 1.369(11) . ?
C271 C276 1.374(10) . ?
C272 C273 1.381(11) . ?
C272 H272 0.9500 . ?
C273 C274 1.373(10) . ?
C273 H273 0.9500 . ?
C274 C275 1.373(10) . ?
C275 C276 1.384(10) . ?
C275 H275 0.9500 . ?
C276 H276 0.9500 . ?
C277 C283 1.469(11) . ?
C277 C278 1.494(11) . ?
C278 C279 1.390(11) . ?
C279 C280 1.370(11) . ?
C279 H279 0.9500 . ?
C280 C281 1.366(12) . ?
C280 H280 0.9500 . ?
C281 C282 1.371(12) . ?
C281 H281 0.9500 . ?
C282 H282 0.9500 . ?
C283 C284 1.366(12) . ?
C284 C285 1.388(13) . ?
C284 H284 0.9500 . ?
C285 C286 1.369(13) . ?
C285 H285 0.9500 . ?
C286 C287 1.361(13) . ?
C286 H286 0.9500 . ?
C287 H287 0.9500 . ?
O16 C308 1.379(10) . ?
O16 C305 1.405(10) . ?
O17 C310 1.394(9) . ?
O17 C314 1.394(9) . ?
O18 C331 1.383(9) . ?
O18 C312 1.402(9) . ?
N46 C291 1.333(11) . ?
N46 C295 1.359(11) . ?
N47 C296 1.257(10) . ?
N47 C302 1.430(10) . ?
N48 C301 1.347(12) . ?
N48 C297 1.348(11) . ?
N49 C320 1.272(10) . ?
N49 C317 1.435(10) . ?
N50 C325 1.339(11) . ?
N50 C321 1.350(10) . ?
N51 C326 1.332(10) . ?
N51 C330 1.353(11) . ?
N52 C337 1.270(9) . ?
N52 C334 1.431(9) . ?
N53 C342 1.344(11) . ?
N53 C338 1.350(10) . ?
N54 C347 1.333(11) . ?
N54 C343 1.334(10) . ?
C291 C292 1.385(13) . ?
C291 H291 0.9500 . ?
C292 C293 1.376(13) . ?
C292 H292 0.9500 . ?
C293 C294 1.379(12) . ?
C293 H293 0.9500 . ?
C294 C295 1.374(12) . ?
C294 H294 0.9500 . ?
C295 C296 1.495(11) . ?
C296 C297 1.484(11) . ?
C297 C298 1.362(11) . ?
C298 C299 1.386(12) . ?
C298 H298 0.9500 . ?
C299 C300 1.352(13) . ?
C299 H299 0.9500 . ?
C300 C301 1.355(13) . ?
C300 H300 0.9500 . ?
C301 H301 0.9500 . ?
C302 C307 1.365(11) . ?
C302 C303 1.381(11) . ?
C303 C304 1.375(11) . ?
C303 H303 0.9500 . ?
C304 C305 1.361(12) . ?
C304 H304 0.9500 . ?
C305 C306 1.353(12) . ?
C306 C307 1.373(11) . ?
C306 H306 0.9500 . ?
C307 H307 0.9500 . ?
C308 C309 1.372(10) . ?
C308 C313 1.383(10) . ?
C309 C310 1.372(10) . ?
C309 H309 0.9500 . ?
C310 C311 1.376(10) . ?
C311 C312 1.372(10) . ?
C311 H311 0.9500 . ?
C312 C313 1.384(10) . ?
C313 H313 0.9500 . ?
C314 C315 1.361(11) . ?
C314 C319 1.365(11) . ?
C315 C316 1.380(11) . ?
C315 H315 0.9500 . ?
C316 C317 1.364(11) . ?
C316 H316 0.9500 . ?
C317 C318 1.384(11) . ?
C318 C319 1.367(11) . ?
C318 H318 0.9500 . ?
C319 H319 0.9500 . ?
C320 C326 1.494(11) . ?
C320 C321 1.496(10) . ?
C321 C322 1.384(11) . ?
C322 C323 1.380(11) . ?
C322 H322 0.9500 . ?
C323 C324 1.365(12) . ?
C323 H323 0.9500 . ?
C324 C325 1.389(12) . ?
C324 H324 0.9500 . ?
C325 H325 0.9500 . ?
C326 C327 1.378(11) . ?
C327 C328 1.370(12) . ?
C327 H327 0.9500 . ?
C328 C329 1.365(13) . ?
C328 H328 0.9500 . ?
C329 C330 1.383(13) . ?
C329 H329 0.9500 . ?
C330 H330 0.9500 . ?
C331 C336 1.365(11) . ?
C331 C332 1.365(11) . ?
C332 C333 1.381(11) . ?
C332 H332 0.9500 . ?
C333 C334 1.374(11) . ?
C333 H333 0.9500 . ?
C334 C335 1.371(10) . ?
C335 C336 1.386(10) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
C337 C338 1.482(10) . ?
C337 C343 1.487(10) . ?
C338 C339 1.378(11) . ?
C339 C340 1.371(12) . ?
C339 H339 0.9500 . ?
C340 C341 1.360(13) . ?
C340 H340 0.9500 . ?
C341 C342 1.372(13) . ?
C341 H341 0.9500 . ?
C342 H342 0.9500 . ?
C343 C344 1.366(11) . ?
C344 C345 1.395(12) . ?
C344 H344 0.9500 . ?
C345 C346 1.362(13) . ?
C345 H345 0.9500 . ?
C346 C347 1.353(12) . ?
C346 H346 0.9500 . ?
C347 H347 0.9500 . ?
O19 C368 1.378(9) . ?
O19 C365 1.399(10) . ?
O20 C370 1.396(10) . ?
O20 C374 1.398(10) . ?
O21 C372 1.387(9) . ?
O21 C391 1.402(9) . ?
N55 C351 1.341(12) . ?
N55 C355 1.346(11) . ?
N56 C356 1.270(10) . ?
N56 C362 1.433(10) . ?
N57 C357 1.342(3) . ?
N57 C361 1.346(3) . ?
N58 C380 1.267(10) . ?
N58 C377 1.445(10) . ?
N59 C385 1.340(11) . ?
N59 C381 1.341(10) . ?
N60 C386 1.353(11) . ?
N60 C390 1.364(12) . ?
N61 C397 1.281(9) . ?
N61 C394 1.435(10) . ?
N62 C402 1.341(10) . ?
N62 C398 1.352(10) . ?
N63 C403 1.333(10) . ?
N63 C407 1.339(11) . ?
C351 C352 1.379(13) . ?
C351 H351 0.9500 . ?
C352 C353 1.371(13) . ?
C352 H352 0.9500 . ?
C353 C354 1.377(13) . ?
C353 H353 0.9500 . ?
C354 C355 1.393(12) . ?
C354 H354 0.9500 . ?
C355 C356 1.479(11) . ?
C356 C357 1.481(9) . ?
C357 C358 1.380(3) . ?
C358 C359 1.375(3) . ?
C358 H358 0.9500 . ?
C359 C360 1.382(3) . ?
C359 H359 0.9500 . ?
C360 C361 1.389(3) . ?
C360 H360 0.9500 . ?
C361 H361 0.9500 . ?
C362 C363 1.366(11) . ?
C362 C367 1.373(10) . ?
C363 C364 1.367(11) . ?
C363 H363 0.9500 . ?
C364 C365 1.367(11) . ?
C364 H364 0.9500 . ?
C365 C366 1.352(11) . ?
C366 C367 1.370(11) . ?
C366 H366 0.9500 . ?
C367 H367 0.9500 . ?
C368 C373 1.389(10) . ?
C368 C369 1.389(10) . ?
C369 C370 1.372(11) . ?
C369 H369 0.9500 . ?
C370 C371 1.376(10) . ?
C371 C372 1.382(10) . ?
C371 H371 0.9500 . ?
C372 C373 1.375(10) . ?
C373 H373 0.9500 . ?
C374 C375 1.362(11) . ?
C374 C379 1.364(11) . ?
C375 C376 1.375(11) . ?
C375 H375 0.9500 . ?
C376 C377 1.362(11) . ?
C376 H376 0.9500 . ?
C377 C378 1.385(11) . ?
C378 C379 1.384(11) . ?
C378 H378 0.9500 . ?
C379 H379 0.9500 . ?
C380 C386 1.482(11) . ?
C380 C381 1.512(11) . ?
C381 C382 1.381(11) . ?
C382 C383 1.383(12) . ?
C382 H382 0.9500 . ?
C383 C384 1.369(12) . ?
C383 H383 0.9500 . ?
C384 C385 1.394(12) . ?
C384 H384 0.9500 . ?
C385 H385 0.9500 . ?
C386 C387 1.370(11) . ?
C387 C388 1.355(12) . ?
C387 H387 0.9500 . ?
C388 C389 1.344(13) . ?
C388 H388 0.9500 . ?
C389 C390 1.381(13) . ?
C389 H389 0.9500 . ?
C390 H390 0.9500 . ?
C391 C392 1.364(11) . ?
C391 C396 1.375(11) . ?
C392 C393 1.369(11) . ?
C392 H392 0.9500 . ?
C393 C394 1.373(11) . ?
C393 H393 0.9500 . ?
C394 C395 1.377(11) . ?
C395 C396 1.377(11) . ?
C395 H395 0.9500 . ?
C396 H396 0.9500 . ?
C397 C403 1.474(10) . ?
C397 C398 1.484(10) . ?
C398 C399 1.382(11) . ?
C399 C400 1.382(11) . ?
C399 H399 0.9500 . ?
C400 C401 1.360(12) . ?
C400 H400 0.9500 . ?
C401 C402 1.379(12) . ?
C401 H401 0.9500 . ?
C402 H402 0.9500 . ?
C403 C404 1.367(11) . ?
C404 C405 1.392(12) . ?
C404 H404 0.9500 . ?
C405 C406 1.367(13) . ?
C405 H405 0.9500 . ?
C406 C407 1.370(12) . ?
C406 H406 0.9500 . ?
C407 H407 0.9500 . ?
O22 C428 1.387(9) . ?
O22 C425 1.411(9) . ?
O23 C430 1.391(10) . ?
O23 C435 1.401(10) . ?
O24 C452 1.387(10) . ?
O24 C433 1.393(10) . ?
N64 C411 1.331(10) . ?
N64 C415 1.348(10) . ?
N65 C416 1.272(9) . ?
N65 C422 1.440(9) . ?
N66 C417 1.327(10) . ?
N66 C421 1.329(11) . ?
N67 C441 1.279(10) . ?
N67 C438 1.447(10) . ?
N68 C446 1.328(11) . ?
N68 C442 1.366(11) . ?
N69 C447 1.333(11) . ?
N69 C451 1.373(12) . ?
N70 C458 1.268(10) . ?
N70 C455 1.423(10) . ?
N71 C459 1.346(4) . ?
N71 C463 1.347(4) . ?
N72 C464 1.344(4) . ?
N72 C468 1.349(4) . ?
C411 C412 1.371(12) . ?
C411 H411 0.9500 . ?
C412 C413 1.358(12) . ?
C412 H412 0.9500 . ?
C413 C414 1.378(11) . ?
C413 H413 0.9500 . ?
C414 C415 1.379(10) . ?
C414 H414 0.9500 . ?
C415 C416 1.499(10) . ?
C416 C417 1.486(10) . ?
C417 C418 1.355(11) . ?
C418 C419 1.375(12) . ?
C418 H418 0.9500 . ?
C419 C420 1.363(12) . ?
C419 H419 0.9500 . ?
C420 C421 1.336(12) . ?
C420 H420 0.9500 . ?
C421 H421 0.9500 . ?
C422 C427 1.374(11) . ?
C422 C423 1.382(11) . ?
C423 C424 1.380(11) . ?
C423 H423 0.9500 . ?
C424 C425 1.368(11) . ?
C424 H424 0.9500 . ?
C425 C426 1.372(11) . ?
C426 C427 1.382(11) . ?
C426 H426 0.9500 . ?
C427 H427 0.9500 . ?
C428 C434 1.373(10) . ?
C428 C429 1.391(10) . ?
C429 C430 1.373(11) . ?
C429 H429 0.9500 . ?
C430 C432 1.373(11) . ?
C432 C433 1.379(11) . ?
C432 H432 0.9500 . ?
C433 C434 1.369(10) . ?
C434 H434 0.9500 . ?
C435 C436 1.374(12) . ?
C435 C440 1.382(12) . ?
C436 C437 1.382(11) . ?
C436 H436 0.9500 . ?
C437 C438 1.366(11) . ?
C437 H437 0.9500 . ?
C438 C439 1.386(11) . ?
C439 C440 1.369(11) . ?
C439 H439 0.9500 . ?
C440 H440 0.9500 . ?
C441 C442 1.491(11) . ?
C441 C447 1.497(11) . ?
C442 C443 1.385(12) . ?
C443 C444 1.371(13) . ?
C443 H443 0.9500 . ?
C444 C445 1.375(13) . ?
C444 H444 0.9500 . ?
C445 C446 1.389(13) . ?
C445 H445 0.9500 . ?
C446 H446 0.9500 . ?
C447 C448 1.370(11) . ?
C448 C449 1.379(12) . ?
C448 H448 0.9500 . ?
C449 C450 1.350(13) . ?
C449 H449 0.9500 . ?
C450 C451 1.394(13) . ?
C450 H450 0.9500 . ?
C451 H451 0.9500 . ?
C452 C457 1.361(11) . ?
C452 C453 1.362(11) . ?
C453 C454 1.374(11) . ?
C453 H453 0.9500 . ?
C454 C455 1.380(11) . ?
C454 H454 0.9500 . ?
C455 C456 1.374(11) . ?
C456 C457 1.380(11) . ?
C456 H456 0.9500 . ?
C457 H457 0.9500 . ?
C458 C464 1.479(10) . ?
C458 C459 1.501(10) . ?
C459 C460 1.382(4) . ?
C460 C461 1.374(4) . ?
C460 H460 0.9500 . ?
C461 C462 1.381(4) . ?
C461 H461 0.9500 . ?
C462 C463 1.390(4) . ?
C462 H462 0.9500 . ?
C463 H463 0.9500 . ?
C464 C465 1.377(4) . ?
C465 C466 1.376(4) . ?
C465 H465 0.9500 . ?
C466 C467 1.380(4) . ?
C466 H466 0.9500 . ?
C467 C468 1.388(4) . ?
C467 H467 0.9500 . ?
C468 H468 0.9500 . ?
S1A O1A 1.398(11) . ?
S1A O3A 1.415(13) . ?
S1A O2A 1.461(12) . ?
S1A C1A 1.928(15) . ?
F1A C1A 1.332(15) . ?
F2A C1A 1.223(15) . ?
F3A C1A 1.310(15) . ?
S1U O2U 1.39(2) . ?
S1U O3U 1.43(2) . ?
S1U O1U 1.46(2) . ?
S1U C1U 1.99(2) . ?
F1U C1U 1.31(2) . ?
F2U C1U 1.308(19) . ?
F3U C1U 1.34(2) . ?
S1B O1B 1.407(18) . ?
S1B O2B 1.409(17) . ?
S1B O3B 1.473(18) . ?
S1B C1B 1.99(2) . ?
F1B C1B 1.319(18) . ?
F2B C1B 1.286(18) . ?
F3B C1B 1.315(17) . ?
S1J O3J 1.39(2) . ?
S1J O1J 1.44(2) . ?
S1J O2J 1.47(2) . ?
S1J C1J 2.04(2) . ?
F1J C1J 1.317(19) . ?
F2J C1J 1.308(19) . ?
F3J C1J 1.314(18) . ?
S1JJ O3JJ 1.39(3) . ?
S1JJ O1JJ 1.40(2) . ?
S1JJ O2JJ 1.46(3) . ?
S1JJ C1JJ 2.03(2) . ?
F1JJ C1JJ 1.30(2) . ?
F2JJ C1JJ 1.32(2) . ?
F3JJ C1JJ 1.34(2) . ?
S1C O1C 1.350(15) . ?
S1C O3C 1.446(17) . ?
S1C O2C 1.52(2) . ?
S1C C1C 1.943(18) . ?
F1C C1C 1.349(17) . ?
F2C C1C 1.353(17) . ?
F3C C1C 1.288(17) . ?
S1L O2L 1.36(2) . ?
S1L O3L 1.41(2) . ?
S1L O1L 1.49(2) . ?
S1L C1L 2.01(2) . ?
F1L C1L 1.314(19) . ?
F2L C1L 1.35(2) . ?
F3L C1L 1.298(19) . ?
S1CC O2CC 1.43(2) . ?
S1CC O1CC 1.43(2) . ?
S1CC O3CC 1.45(2) . ?
S1CC C1CC 2.05(2) . ?
C1CC F3CC 1.307(19) . ?
C1CC F1CC 1.313(19) . ?
C1CC F2CC 1.313(19) . ?
F2CC F1Y 1.64(5) 1_655 ?
S1D O1D 1.403(16) . ?
S1D O3D 1.454(15) . ?
S1D O2D 1.463(15) . ?
S1D C1D 1.933(18) . ?
F1D C1D 1.328(17) . ?
F2D C1D 1.310(17) . ?
F3D C1D 1.289(17) . ?
S1DD O1DD 1.41(3) . ?
S1DD O2DD 1.41(3) . ?
S1DD O3DD 1.43(3) . ?
S1DD C1DD 2.06(2) . ?
F1DD C1DD 1.32(2) . ?
F2DD C1DD 1.32(2) . ?
F3DD C1DD 1.33(2) . ?
S1F O2F 1.41(2) . ?
S1F O3F 1.43(2) . ?
S1F O1F 1.44(2) . ?
S1F C1F 2.02(2) . ?
F1F C1F 1.284(19) . ?
F2F C1F 1.315(18) . ?
F3F C1F 1.341(19) . ?
S1W O1W 1.431(19) . ?
S1W O3W 1.439(16) . ?
S1W O2W 1.46(2) . ?
S1W C1W 2.04(2) . ?
F3W C1W 1.319(18) . ?
F2W C1W 1.263(18) . ?
F1W C1W 1.302(18) . ?
S1FF O1FF 1.36(2) . ?
S1FF O3FF 1.38(2) . ?
S1FF O2FF 1.54(3) . ?
S1FF C1FF 2.02(2) . ?
F1FF C1FF 1.31(2) . ?
F3FF C1FF 1.343(19) . ?
C1FF F2FF 1.312(19) . ?
S1G O1G 1.368(16) . ?
S1G O2G 1.423(16) . ?
S1G O3G 1.465(15) . ?
S1G C1G 2.004(19) . ?
F1G C1G 1.288(17) . ?
F2G C1G 1.267(18) . ?
F3G C1G 1.332(17) . ?
S1H O3H 1.42(2) . ?
S1H O2H 1.43(2) . ?
S1H O1H 1.46(2) . ?
S1H C1H 1.94(2) . ?
F1H C1H 1.305(19) . ?
F2H C1H 1.327(19) . ?
F3H C1H 1.324(18) . ?
S1E O2E 1.397(17) . ?
S1E O1E 1.442(17) . ?
S1E O3E 1.466(16) . ?
S1E C1E 2.05(2) . ?
F1E C1E 1.316(17) . ?
F2E C1E 1.320(17) . ?
F3E C1E 1.273(18) . ?
S1HH O2HH 1.37(2) . ?
S1HH O3HH 1.44(2) . ?
S1HH O1HH 1.48(2) . ?
S1HH C1HH 2.01(2) . ?
C1HH F1HH 1.291(19) . ?
C1HH F2HH 1.334(19) . ?
C1HH F3HH 1.346(19) . ?
S1I O2I 1.39(2) . ?
S1I O3I 1.44(2) . ?
S1I O1I 1.50(2) . ?
S1I C1I 1.98(2) . ?
F1I C1I 1.336(19) . ?
F2I C1I 1.339(19) . ?
F3I C1I 1.295(18) . ?
S1II O1II 1.37(2) . ?
S1II O3II 1.40(2) . ?
S1II O2II 1.46(3) . ?
S1II C1II 2.08(2) . ?
C1II F3II 1.30(2) . ?
C1II F1II 1.31(2) . ?
C1II F2II 1.32(2) . ?
S1K O3K 1.416(19) . ?
S1K O1K 1.425(19) . ?
S1K O2K 1.477(19) . ?
S1K C1K 2.04(2) . ?
F1K C1K 1.305(18) . ?
F2K C1K 1.282(18) . ?
F3K C1K 1.300(18) . ?
S1Z O1Z 1.40(3) . ?
S1Z O3Z 1.41(3) . ?
S1Z O2Z 1.47(3) . ?
S1Z C1Z 2.08(3) . ?
F1Z C1Z 1.33(2) . ?
F2Z C1Z 1.31(2) . ?
F3Z C1Z 1.31(2) . ?
S1M O3M 1.336(14) . ?
S1M O1M 1.413(13) . ?
S1M O2M 1.480(12) . ?
S1M C1M 2.034(18) . ?
F1M C1M 1.269(17) . ?
F2M C1M 1.291(16) . ?
F3M C1M 1.281(16) . ?
S1T O2T 1.38(2) . ?
S1T O1T 1.44(2) . ?
S1T O3T 1.47(3) . ?
S1T C1T 2.04(2) . ?
F1T C1T 1.303(19) . ?
F2T C1T 1.33(2) . ?
F3T C1T 1.33(2) . ?
S1N O3N 1.412(19) . ?
S1N O1N 1.44(2) . ?
S1N O2N 1.47(2) . ?
S1N C1N 2.03(2) . ?
F1N C1N 1.332(19) . ?
F2N C1N 1.339(19) . ?
F3N C1N 1.319(19) . ?
N1S C1S 1.36(4) . ?
C1S C2S 1.08(3) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
S1O O2O 1.41(3) . ?
S1O O3O 1.44(3) . ?
S1O O1O 1.45(3) . ?
S1O C1O 2.00(2) . ?
F1O C1O 1.31(2) . ?
F2O C1O 1.30(2) . ?
F3O C1O 1.32(2) . ?
S1Y O3Y 1.37(3) . ?
S1Y O1Y 1.41(3) . ?
S1Y O2Y 1.46(3) . ?
S1Y C1Y 2.02(2) . ?
C1Y F3Y 1.31(2) . ?
C1Y F2Y 1.31(2) . ?
C1Y F1Y 1.32(2) . ?
S1P O3P 1.42(2) . ?
S1P O1P 1.42(2) . ?
S1P O2P 1.44(2) . ?
S1P C1P 2.02(2) . ?
F1P C1P 1.32(2) . ?
F2P C1P 1.305(19) . ?
F3P C1P 1.324(19) . ?
S1V O2V 1.43(2) . ?
S1V O1V 1.44(2) . ?
S1V O3V 1.44(2) . ?
S1V C1V 2.00(2) . ?
F1V C1V 1.307(19) . ?
F2V C1V 1.302(19) . ?
F3V C1V 1.285(19) . ?
S1VV O1VV 1.40(3) . ?
S1VV O3VV 1.46(3) . ?
S1VV O2VV 1.48(3) . ?
S1VV C1VV 2.00(2) . ?
F1VV C1VV 1.32(2) . ?
C1VV F3VV 1.32(2) . ?
C1VV F2VV 1.33(2) . ?
S1Q O3Q 1.38(2) . ?
S1Q O2Q 1.45(2) . ?
S1Q O1Q 1.47(2) . ?
S1Q C1Q 2.03(2) . ?
C1Q F3Q 1.317(19) . ?
C1Q F1Q 1.337(19) . ?
C1Q F2Q 1.353(19) . ?
S1QQ O2QQ 1.41(3) . ?
S1QQ O3QQ 1.43(3) . ?
S1QQ O1QQ 1.49(3) . ?
S1QQ C1QQ 1.97(2) . ?
F1QQ C1QQ 1.34(2) . ?
F2QQ C1QQ 1.30(2) . ?
F3QQ C1QQ 1.331(19) . ?
S1X O1X 1.24(2) . ?
S1X O2X 1.49(2) . ?
S1X O3X 1.60(2) . ?
S1X C1X 2.13(2) . ?
C1X F1X 1.291(19) . ?
C1X F2X 1.316(19) . ?
C1X F3X 1.35(2) . ?
S1R O1R 1.40(3) . ?
S1R O2R 1.42(3) . ?
S1R O3R 1.43(3) . ?
S1R C1R 2.06(3) . ?
F1R C1R 1.31(2) . ?
F2R C1R 1.31(2) . ?
F3R C1R 1.32(2) . ?
S1RR O2RR 1.40(3) . ?
S1RR O3RR 1.42(3) . ?
S1RR O1RR 1.42(3) . ?
S1RR C1RR 2.07(3) . ?
F1RR C1RR 1.33(2) . ?
F2RR C1RR 1.33(2) . ?
F3RR C1RR 1.33(2) . ?
S1AA O1AA 1.42(3) . ?
S1AA O3AA 1.43(3) . ?
S1AA O2AA 1.44(3) . ?
S1AA C1AA 2.02(2) . ?
C1AA F2AA 1.32(2) . ?
C1AA F1AA 1.32(2) . ?
C1AA F3AA 1.32(2) . ?
S1S O3S 1.41(2) . ?
S1S O2S 1.41(2) . ?
S1S O1S 1.49(2) . ?
S1S C1SS 1.97(2) . ?
F1S C1SS 1.34(2) . ?
F2S C1SS 1.307(19) . ?
F3S C1SS 1.333(19) . ?
S1ZZ O1ZZ 1.34(2) . ?
S1ZZ O2ZZ 1.37(2) . ?
S1ZZ O3ZZ 1.53(3) . ?
S1ZZ C1ZZ 2.07(3) . ?
C1ZZ F2ZZ 1.296(19) . ?
C1ZZ F3ZZ 1.31(2) . ?
C1ZZ F1ZZ 1.32(2) . ?
S1BB O1BB 1.39(3) . ?
S1BB O3BB 1.42(3) . ?
S1BB O2BB 1.45(3) . ?
S1BB C1BB 2.06(3) . ?
F2BB C1BB 1.32(2) . ?
C1BB F1BB 1.32(2) . ?
C1BB F3BB 1.33(2) . ?
N2S C3S 1.13(3) . ?
C3S C4S 1.58(3) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
N3S C5S 1.13(2) . ?
C5S C6S 1.41(3) . ?
N4S C7S 1.131(16) . ?
C7S C8S 1.437(19) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
N5S C9S 1.13(2) . ?
C9S C10S 1.42(3) . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
N6S C11S 1.151(17) . ?
C11S C12S 1.38(2) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
N7S C13S 1.138(15) . ?
C13S C14S 1.435(18) . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
N8S C15S 1.08(2) . ?
C15S C16S 1.43(3) . ?
C16S H16A 0.9800 . ?
C16S H16B 0.9800 . ?
C16S H16C 0.9800 . ?
C20S C19S 1.19(4) . ?
C20S H20A 0.9800 . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?
C19S N10S 1.38(4) . ?
N11S C21A 1.12(6) . ?
N11S C21S 1.161(18) . ?
C21S C22S 1.453(18) . ?
C22S H22A 0.9800 . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?
C22A C21A 1.54(7) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
N12S C23S 1.139(15) . ?
C24S C23S 1.468(16) . ?
C24S H24A 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 0.9800 . ?
N13S C25S 1.175(15) . ?
C25S C26S 1.458(15) . ?
C26S H26A 0.9800 . ?
C26S H26B 0.9800 . ?
C26S H26C 0.9800 . ?
N13A C25A 1.179(15) . ?
C25A C26A 1.452(15) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
N14S C27S 1.189(18) . ?
C28S C27S 1.433(18) . ?
C28S H28A 0.9800 . ?
C28S H28B 0.9800 . ?
C28S H28C 0.9800 . ?
