#------------------------------------------------------------------------------
#$Date: 2020-06-04 04:07:42 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252608 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134907.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_4134907
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
;
'C426 H420 Cd6 N60 O24, 12(C F3 O3 S) [+ solvent]'
;
_chemical_formula_sum            'C438 H420 Cd6 F36 N60 O60 S12'
_chemical_formula_weight         9227.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.8897(2)
_cell_length_b                   50.1900(3)
_cell_length_c                   90.1828(4)
_cell_measurement_reflns_used    70110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.9434375512
_cell_measurement_theta_min      0.810569044232
_cell_volume                     112657.6(12)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.4.5-g37e56cb3-release'
_computing_data_collection       'Diamond GDA'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.4.5-g37e56cb3-release
pointless (Evans, P., 2006)
XIA2 0.5.179-gfd2bada8-dials-1.4 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       81
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_number            282385
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        18.248
_diffrn_reflns_theta_max         18.248
_diffrn_reflns_theta_min         0.438
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.967186223095
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.027: AIMLESS, version 0.5.31 : 12/12/16
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_description       block
_exptl_crystal_F_000             38016
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4918
_refine_ls_number_reflns         44300
_refine_ls_number_restraints     11017
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1742
_refine_ls_R_factor_gt           0.1488
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+300.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3915
_refine_ls_wR_factor_ref         0.4093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27645
_reflns_number_total             44300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03798_si_004.cif
_cod_data_source_block           lx1361_sq
_cod_depositor_comments
'Adding full bibliography for 4134907--4134909.cif.'
_cod_database_code               4134907
_shelx_shelxl_version_number     2018/3
_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   0.941
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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 0.14319(6) 0.32395(3) 0.62470(2) 0.1652(6) Uani 1 1 d . . . . .
Cd2 Cd 0.35963(10) 0.53255(5) 0.70150(2) 0.2478(11) Uani 1 1 d D . . . .
Cd3 Cd 0.69387(7) 0.35974(4) 0.68038(2) 0.2018(7) Uani 1 1 d . . . . .
Cd4 Cd 0.25436(5) 0.54269(2) 0.56600(2) 0.1240(4) Uani 1 1 d . . . . .
Cd5 Cd 0.72251(5) 0.50677(2) 0.56933(2) 0.1351(4) Uani 1 1 d . . . . .
Cd6 Cd 0.55536(6) 0.28861(2) 0.55583(2) 0.1510(5) Uani 1 1 d . . . . .
N1 N 0.1245(6) 0.2911(3) 0.60728(15) 0.161(4) Uani 1 1 d D U . . .
N2 N 0.1985(6) 0.3315(3) 0.60388(14) 0.150(4) Uani 1 1 d D U . . .
N3 N 0.3394(5) 0.5536(2) 0.57578(11) 0.121(3) Uani 1 1 d D U . . .
N4 N 0.2820(5) 0.5827(2) 0.55514(12) 0.129(3) Uani 1 1 d D U . . .
N5 N 0.3839(7) 0.4891(4) 0.70155(15) 0.220(6) Uani 1 1 d D U . . .
N6 N 0.3889(8) 0.5233(4) 0.72537(17) 0.251(8) Uani 1 1 d D U . . .
O1 O 0.3534(5) 0.4114(2) 0.60065(11) 0.167(4) Uani 1 1 d D U . . .
O2 O 0.4328(4) 0.4900(2) 0.61895(10) 0.150(3) Uani 1 1 d D U . . .
O3 O 0.3824(6) 0.4207(3) 0.65280(12) 0.204(5) Uani 1 1 d D U . . .
C1 C 0.0875(8) 0.2721(4) 0.6088(2) 0.173(6) Uani 1 1 d D U . . .
H1 H 0.064425 0.272092 0.617149 0.208 Uiso 1 1 calc R U . . .
C2 C 0.0827(9) 0.2525(4) 0.5981(2) 0.173(6) Uani 1 1 d D U . . .
C3 C 0.1141(8) 0.2523(3) 0.5865(2) 0.183(6) Uani 1 1 d D U . . .
H3 H 0.111811 0.238304 0.579482 0.219 Uiso 1 1 calc R U . . .
C4 C 0.1505(7) 0.2727(3) 0.58459(18) 0.160(5) Uani 1 1 d D U . . .
H4 H 0.171877 0.273286 0.575874 0.192 Uiso 1 1 calc R U . . .
C5 C 0.1560(7) 0.2919(3) 0.59509(18) 0.152(5) Uani 1 1 d D U . . .
C6 C 0.1943(7) 0.3134(3) 0.59443(18) 0.147(5) Uani 1 1 d D U . . .
H6 H 0.218089 0.313822 0.586205 0.176 Uiso 1 1 calc R U . . .
C7 C 0.2399(7) 0.3512(3) 0.6028(2) 0.157(5) Uani 1 1 d D U . . .
C8 C 0.2256(7) 0.3762(3) 0.60749(19) 0.165(5) Uani 1 1 d D U . . .
H8 H 0.190650 0.379031 0.611446 0.198 Uiso 1 1 calc R U . . .
C9 C 0.2618(7) 0.3977(3) 0.60657(19) 0.172(5) Uani 1 1 d D U . . .
H9 H 0.251398 0.415348 0.608981 0.207 Uiso 1 1 calc R U . . .
C10 C 0.3136(8) 0.3916(3) 0.60193(18) 0.155(5) Uani 1 1 d D U . . .
C11 C 0.3285(7) 0.3663(3) 0.59731(18) 0.155(5) Uani 1 1 d D U . . .
H11 H 0.364111 0.362978 0.593952 0.186 Uiso 1 1 calc R U . . .
C12 C 0.2910(7) 0.3459(3) 0.59763(18) 0.152(5) Uani 1 1 d D U . . .
H12 H 0.300332 0.328501 0.594360 0.182 Uiso 1 1 calc R U . . .
C13 C 0.3657(7) 0.4259(3) 0.61323(16) 0.157(5) Uani 1 1 d D U . . .
C14 C 0.3887(7) 0.4505(2) 0.60989(16) 0.150(5) Uani 1 1 d D U . . .
H14 H 0.391661 0.456643 0.599950 0.180 Uiso 1 1 calc R U . . .
C15 C 0.4070(7) 0.4658(3) 0.62175(15) 0.147(5) Uani 1 1 d D U . . .
C16 C 0.4061(8) 0.4555(3) 0.63625(16) 0.170(6) Uani 1 1 d D U . . .
H16 H 0.421651 0.465349 0.644181 0.204 Uiso 1 1 calc R U . . .
C17 C 0.3832(8) 0.4318(3) 0.63880(16) 0.173(6) Uani 1 1 d D U . . .
C18 C 0.3638(7) 0.4159(3) 0.62739(16) 0.171(6) Uani 1 1 d D U . . .
H18 H 0.349634 0.398666 0.629312 0.205 Uiso 1 1 calc R U . . .
C19 C 0.4092(6) 0.5063(3) 0.60794(15) 0.129(4) Uani 1 1 d D U . . .
C20 C 0.3556(6) 0.5129(3) 0.60895(15) 0.135(4) Uani 1 1 d D U . . .
H20 H 0.334189 0.506957 0.617038 0.162 Uiso 1 1 calc R U . . .
C21 C 0.3345(6) 0.5280(3) 0.59801(14) 0.130(4) Uani 1 1 d D U . . .
H21 H 0.297365 0.532230 0.598279 0.156 Uiso 1 1 calc R U . . .
C22 C 0.3653(6) 0.5373(3) 0.58651(14) 0.124(4) Uani 1 1 d D U . . .
C23 C 0.4196(6) 0.5316(3) 0.58581(14) 0.128(4) Uani 1 1 d D U . . .
H23 H 0.441539 0.538532 0.578107 0.154 Uiso 1 1 calc R U . . .
C24 C 0.4406(6) 0.5154(3) 0.59676(14) 0.130(4) Uani 1 1 d D U . . .
H24 H 0.477470 0.510662 0.596450 0.156 Uiso 1 1 calc R U . . .
C25 C 0.3613(6) 0.5737(2) 0.56983(13) 0.122(4) Uani 1 1 d D U . . .
H25 H 0.396312 0.578922 0.572856 0.147 Uiso 1 1 calc R U . . .
C26 C 0.3337(6) 0.5890(3) 0.55843(15) 0.127(4) Uani 1 1 d D U . . .
C27 C 0.3585(6) 0.6113(3) 0.55153(16) 0.142(4) Uani 1 1 d D U . . .
H27 H 0.394450 0.615934 0.553970 0.170 Uiso 1 1 calc R U . . .
C28 C 0.3305(7) 0.6259(3) 0.54135(18) 0.152(5) Uani 1 1 d D U . . .
H28 H 0.347019 0.640449 0.536337 0.182 Uiso 1 1 calc R U . . .
C29 C 0.2789(8) 0.6193(3) 0.53859(18) 0.148(5) Uani 1 1 d D U . . .
C30 C 0.2552(6) 0.5978(3) 0.54510(16) 0.136(4) Uani 1 1 d D U . . .
H30 H 0.219259 0.593326 0.542567 0.163 Uiso 1 1 calc R U . . .
C31 C 0.3819(9) 0.4374(4) 0.6646(2) 0.192(6) Uani 1 1 d D U . . .
C32 C 0.4266(8) 0.4384(4) 0.67403(18) 0.193(6) Uani 1 1 d D U . . .
H32 H 0.457500 0.428060 0.671764 0.231 Uiso 1 1 calc R U . . .
C33 C 0.4265(9) 0.4537(4) 0.68616(18) 0.187(6) Uani 1 1 d D U . . .
H33 H 0.456984 0.453997 0.692488 0.225 Uiso 1 1 calc R U . . .
C34 C 0.3814(9) 0.4693(4) 0.6896(2) 0.200(7) Uani 1 1 d D U . . .
C35 C 0.3380(9) 0.4700(4) 0.6802(2) 0.209(6) Uani 1 1 d D U . . .
H35 H 0.309043 0.481895 0.682049 0.250 Uiso 1 1 calc R U . . .
C36 C 0.3367(9) 0.4528(4) 0.6679(2) 0.205(6) Uani 1 1 d D U . . .
H36 H 0.305447 0.451671 0.661840 0.246 Uiso 1 1 calc R U . . .
C37 C 0.4002(9) 0.4798(5) 0.71486(18) 0.220(7) Uani 1 1 d D U . . .
H37 H 0.409387 0.461531 0.716041 0.263 Uiso 1 1 calc R U . . .
C38 C 0.4033(8) 0.4980(4) 0.72731(18) 0.230(7) Uani 1 1 d D U . . .
C39 C 0.4232(10) 0.4889(4) 0.74066(19) 0.250(8) Uani 1 1 d D U . . .
H39 H 0.431865 0.470590 0.741813 0.300 Uiso 1 1 calc R U . . .
C40 C 0.4308(12) 0.5066(5) 0.7525(2) 0.264(9) Uani 1 1 d D U . . .
H40 H 0.445982 0.500838 0.761680 0.317 Uiso 1 1 calc R U . . .
C41 C 0.4153(13) 0.5325(6) 0.7503(2) 0.271(9) Uani 1 1 d D U . . .
C42 C 0.3965(11) 0.5406(5) 0.7363(2) 0.265(9) Uani 1 1 d D U . . .
H42 H 0.389012 0.558927 0.734606 0.318 Uiso 1 1 calc R U . . .
N7 N 0.5208(6) 0.2453(3) 0.55400(17) 0.169(5) Uani 1 1 d D U . . .
N8 N 0.5027(6) 0.2806(2) 0.57666(13) 0.146(4) Uani 1 1 d D U . . .
N9 N 0.6379(4) 0.5006(2) 0.55917(12) 0.125(3) Uani 1 1 d D U . . .
N10 N 0.7156(5) 0.5347(2) 0.54864(12) 0.126(3) Uani 1 1 d D U . . .
N11 N 0.6671(6) 0.4036(3) 0.67871(14) 0.179(5) Uani 1 1 d D U . . .
N2F N 0.7153(6) 0.3795(3) 0.70245(13) 0.207(6) Uani 1 1 d D U . . .
O4 O 0.4674(5) 0.3608(2) 0.61816(10) 0.162(4) Uani 1 1 d D U . . .
O5 O 0.4864(4) 0.43039(18) 0.58248(9) 0.137(3) Uani 1 1 d D U . . .
O6 O 0.5449(5) 0.4445(2) 0.63204(10) 0.163(4) Uani 1 1 d D U . . .
C51 C 0.5308(8) 0.2286(4) 0.5427(2) 0.184(6) Uani 1 1 d D U . . .
H51 H 0.555938 0.233123 0.535219 0.221 Uiso 1 1 calc R U . . .
C52 C 0.5035(10) 0.2045(4) 0.5423(3) 0.210(7) Uani 1 1 d D U . . .
C53 C 0.4721(8) 0.1967(3) 0.5533(2) 0.194(7) Uani 1 1 d D U . . .
H53 H 0.456888 0.179330 0.553439 0.233 Uiso 1 1 calc R U . . .
C54 C 0.4623(8) 0.2147(3) 0.5644(2) 0.173(6) Uani 1 1 d D U . . .
H54 H 0.437881 0.210042 0.572122 0.207 Uiso 1 1 calc R U . . .
C55 C 0.4862(7) 0.2389(3) 0.56483(19) 0.155(5) Uani 1 1 d D U . . .
C56 C 0.4784(6) 0.2583(3) 0.57655(17) 0.142(4) Uani 1 1 d D U . . .
H56 H 0.454319 0.254206 0.584401 0.170 Uiso 1 1 calc R U . . .
C57 C 0.4932(7) 0.2994(3) 0.58815(16) 0.140(4) Uani 1 1 d D U . . .
C58 C 0.5362(7) 0.3149(3) 0.59163(16) 0.152(4) Uani 1 1 d D U . . .
H58 H 0.570109 0.311893 0.587121 0.182 Uiso 1 1 calc R U . . .
C59 C 0.5297(7) 0.3357(3) 0.60201(17) 0.151(4) Uani 1 1 d D U . . .
H59 H 0.559238 0.346501 0.604822 0.182 Uiso 1 1 calc R U . . .
C60 C 0.4792(7) 0.3399(3) 0.60804(17) 0.142(4) Uani 1 1 d D U . . .
C61 C 0.4352(7) 0.3239(3) 0.60470(15) 0.143(4) Uani 1 1 d D U . . .
H61 H 0.401199 0.326768 0.609190 0.172 Uiso 1 1 calc R U . . .
C62 C 0.4436(7) 0.3031(3) 0.59426(16) 0.144(4) Uani 1 1 d D U . . .
H62 H 0.414641 0.291862 0.591520 0.172 Uiso 1 1 calc R U . . .
C63 C 0.4867(7) 0.3859(3) 0.61419(14) 0.140(4) Uani 1 1 d D U . . .
C64 C 0.4787(6) 0.3949(3) 0.59985(14) 0.142(5) Uani 1 1 d D U . . .
H64 H 0.461816 0.384170 0.592523 0.171 Uiso 1 1 calc R U . . .
C65 C 0.4969(6) 0.4207(3) 0.59672(14) 0.136(4) Uani 1 1 d D U . . .
C66 C 0.5199(6) 0.4363(3) 0.60756(12) 0.137(5) Uani 1 1 d D U . . .
H66 H 0.532549 0.453614 0.605169 0.165 Uiso 1 1 calc R U . . .
C67 C 0.5246(7) 0.4271(3) 0.62160(14) 0.151(5) Uani 1 1 d D U . . .
C68 C 0.5075(6) 0.4016(3) 0.62521(15) 0.150(5) Uani 1 1 d D U . . .
H68 H 0.510199 0.395171 0.635089 0.180 Uiso 1 1 calc R U . . .
C69 C 0.5252(6) 0.4482(3) 0.57682(14) 0.124(4) Uani 1 1 d D U . . .
C70 C 0.5083(6) 0.4730(3) 0.57219(13) 0.120(3) Uani 1 1 d D U . . .
H70 H 0.471602 0.477955 0.572928 0.144 Uiso 1 1 calc R U . . .
C71 C 0.5452(6) 0.4901(3) 0.56655(13) 0.118(4) Uani 1 1 d D U . . .
H71 H 0.534175 0.507486 0.563693 0.142 Uiso 1 1 calc R U . . .
C72 C 0.5979(6) 0.4829(3) 0.56488(14) 0.117(3) Uani 1 1 d D U . . .
C73 C 0.6144(6) 0.4577(3) 0.56920(13) 0.124(4) Uani 1 1 d D U . . .
H73 H 0.650663 0.452248 0.568036 0.149 Uiso 1 1 calc R U . . .
C74 C 0.5772(6) 0.4410(3) 0.57512(12) 0.126(4) Uani 1 1 d D U . . .
H74 H 0.588073 0.423669 0.578170 0.151 Uiso 1 1 calc R U . . .
C75 C 0.6264(6) 0.5162(2) 0.54826(14) 0.121(4) Uani 1 1 d D U . . .
H75 H 0.592065 0.515174 0.543705 0.145 Uiso 1 1 calc R U . . .
C76 C 0.6654(6) 0.5354(2) 0.54290(14) 0.115(3) Uani 1 1 d D U . . .
C77 C 0.6537(6) 0.5528(3) 0.53090(14) 0.134(4) Uani 1 1 d D U . . .
H77 H 0.618976 0.552967 0.526545 0.161 Uiso 1 1 calc R U . . .
C78 C 0.6930(7) 0.5693(3) 0.52572(16) 0.144(4) Uani 1 1 d D U . . .
H78 H 0.685786 0.581144 0.517771 0.172 Uiso 1 1 calc R U . . .
C79 C 0.7421(8) 0.5686(3) 0.53193(19) 0.156(5) Uani 1 1 d D U . . .
C80 C 0.7530(6) 0.5517(3) 0.54372(18) 0.150(5) Uani 1 1 d D U . . .
H80 H 0.787362 0.552129 0.548326 0.180 Uiso 1 1 calc R U . . .
C81 C 0.5751(8) 0.4337(4) 0.64314(17) 0.160(5) Uani 1 1 d D U . . .
C82 C 0.6211(7) 0.4185(4) 0.64060(17) 0.175(6) Uani 1 1 d D U . . .
H82 H 0.632596 0.415246 0.630723 0.210 Uiso 1 1 calc R U . . .
C83 C 0.6493(8) 0.4084(4) 0.65197(17) 0.187(6) Uani 1 1 d D U . . .
H83 H 0.677623 0.396171 0.650133 0.224 Uiso 1 1 calc R U . . .
C84 C 0.6372(8) 0.4160(4) 0.66649(18) 0.173(6) Uani 1 1 d D U . . .
C85 C 0.5940(8) 0.4317(4) 0.66930(17) 0.180(6) Uani 1 1 d D U . . .
H85 H 0.584684 0.435843 0.679250 0.216 Uiso 1 1 calc R U . . .
C86 C 0.5630(8) 0.4418(4) 0.65756(16) 0.175(6) Uani 1 1 d D U . . .
H86 H 0.534400 0.453935 0.659396 0.210 Uiso 1 1 calc R U . . .
C87 C 0.6783(8) 0.4182(4) 0.69038(17) 0.183(6) Uani 1 1 d D U . . .
H87 H 0.669303 0.436566 0.690623 0.219 Uiso 1 1 calc R U . . .
C13F C 0.7050(7) 0.4056(3) 0.70304(15) 0.197(7) Uani 1 1 d D U . . .
C12F C 0.7163(7) 0.4215(3) 0.71512(16) 0.218(7) Uani 1 1 d D U . . .
H12F H 0.707885 0.439935 0.714875 0.261 Uiso 1 1 calc R U . . .
C11F C 0.7400(8) 0.4104(4) 0.72768(15) 0.231(8) Uani 1 1 d D U . . .
H11F H 0.748448 0.420867 0.736152 0.278 Uiso 1 1 calc R U . . .
C10F C 0.7507(7) 0.3832(4) 0.72712(15) 0.257(8) Uani 1 1 d D U . . .
C9F C 0.7379(8) 0.3686(3) 0.71447(17) 0.234(8) Uani 1 1 d D U . . .
H9F H 0.745593 0.350046 0.714371 0.281 Uiso 1 1 calc R U . . .
N13 N 0.6395(6) 0.2750(3) 0.56658(17) 0.171(5) Uani 1 1 d D U . . .
N14 N 0.6105(5) 0.3264(2) 0.55982(14) 0.145(4) Uani 1 1 d D U . . .
N15 N 0.2782(4) 0.51242(18) 0.54681(11) 0.112(3) Uani 1 1 d D U . . .
N16 N 0.1790(4) 0.5369(2) 0.55047(12) 0.130(3) Uani 1 1 d D U . . .
N17 N 0.7244(5) 0.5306(2) 0.49321(12) 0.135(4) Uani 1 1 d D U . . .
H17A H 0.715781 0.542405 0.486420 0.162 Uiso 1 1 calc R U . . .
H17B H 0.758321 0.527952 0.495537 0.162 Uiso 1 1 calc R U . . .
C101 C 0.6521(8) 0.2502(3) 0.5710(2) 0.194(6) Uani 1 1 d D U . . .
H101 H 0.626971 0.236134 0.569576 0.233 Uiso 1 1 calc R U . . .
C102 C 0.7008(8) 0.2450(4) 0.5774(3) 0.223(7) Uani 1 1 d D U . . .
C103 C 0.7392(8) 0.2649(4) 0.5787(3) 0.223(8) Uani 1 1 d D U . . .
H103 H 0.773175 0.261322 0.583093 0.268 Uiso 1 1 calc R U . . .
C104 C 0.7265(7) 0.2903(3) 0.5734(3) 0.201(7) Uani 1 1 d D U . . .
H104 H 0.752150 0.304271 0.573754 0.241 Uiso 1 1 calc R U . . .
C105 C 0.6755(7) 0.2945(3) 0.5677(2) 0.170(6) Uani 1 1 d D U . . .
C106 C 0.6595(7) 0.3216(3) 0.5631(2) 0.161(6) Uani 1 1 d D U . . .
H106 H 0.685479 0.335457 0.562491 0.194 Uiso 1 1 calc R U . . .
C107 C 0.5960(6) 0.3520(2) 0.55429(15) 0.136(4) Uani 1 1 d D U . . .
C108 C 0.5531(5) 0.3650(2) 0.56079(14) 0.125(4) Uani 1 1 d D U . . .
H108 H 0.534713 0.357098 0.568913 0.150 Uiso 1 1 calc R U . . .
C109 C 0.5371(5) 0.3897(2) 0.55532(12) 0.123(4) Uani 1 1 d D U . . .
H109 H 0.510084 0.399516 0.560379 0.147 Uiso 1 1 calc R U . . .
C110 C 0.5604(5) 0.4003(2) 0.54241(13) 0.122(4) Uani 1 1 d D U . . .
C111 C 0.6022(6) 0.3862(2) 0.53572(14) 0.135(4) Uani 1 1 d D U . . .
H111 H 0.619267 0.393257 0.527151 0.162 Uiso 1 1 calc R U . . .
C112 C 0.6188(6) 0.3623(2) 0.54149(15) 0.140(5) Uani 1 1 d D U . . .
H112 H 0.646368 0.352633 0.536605 0.168 Uiso 1 1 calc R U . . .
C113 C 0.5443(5) 0.4270(2) 0.53679(13) 0.115(3) Uani 1 1 d D U . . .
C114 C 0.4938(5) 0.4374(2) 0.53965(13) 0.115(3) Uani 1 1 d D U . . .
H114 H 0.468184 0.426686 0.544701 0.138 Uiso 1 1 calc R U . . .
C115 C 0.4797(5) 0.4632(2) 0.53529(13) 0.110(3) Uani 1 1 d D U . . .
C116 C 0.5165(5) 0.4780(2) 0.52710(12) 0.112(3) Uani 1 1 d D U . . .
H116 H 0.506429 0.495203 0.523635 0.134 Uiso 1 1 calc R U . . .
C117 C 0.5684(5) 0.4683(2) 0.52381(12) 0.109(3) Uani 1 1 d D U . . .
C118 C 0.5814(5) 0.4427(2) 0.52874(13) 0.120(4) Uani 1 1 d D U . . .
H118 H 0.615985 0.435687 0.526638 0.144 Uiso 1 1 calc R U . . .
C119 C 0.4279(5) 0.4753(2) 0.53905(12) 0.110(3) Uani 1 1 d D U . . .
C120 C 0.3804(5) 0.4605(2) 0.53985(12) 0.106(3) Uani 1 1 d D U . . .
H120 H 0.382328 0.441755 0.538479 0.127 Uiso 1 1 calc R U . . .
C121 C 0.3310(5) 0.4719(2) 0.54256(13) 0.109(3) Uani 1 1 d D U . . .
H121 H 0.299410 0.461291 0.542952 0.131 Uiso 1 1 calc R U . . .
C122 C 0.3284(5) 0.4996(2) 0.54470(13) 0.107(3) Uani 1 1 d D U . . .
C123 C 0.3744(5) 0.5142(2) 0.54515(13) 0.113(3) Uani 1 1 d D U . . .
H123 H 0.372626 0.532524 0.547659 0.135 Uiso 1 1 calc R U . . .
C124 C 0.4243(5) 0.5027(2) 0.54201(12) 0.112(3) Uani 1 1 d D U . . .
H124 H 0.455707 0.513424 0.541874 0.135 Uiso 1 1 calc R U . . .
C125 C 0.2395(5) 0.5071(3) 0.53801(16) 0.129(4) Uani 1 1 d D U . . .
H125 H 0.245354 0.494346 0.530400 0.154 Uiso 1 1 calc R U . . .
C126 C 0.1868(5) 0.5197(3) 0.53907(15) 0.134(4) Uani 1 1 d D U . . .
C127 C 0.1469(6) 0.5149(4) 0.52931(18) 0.174(6) Uani 1 1 d D U . . .
H127 H 0.152852 0.502882 0.521343 0.209 Uiso 1 1 calc R U . . .
C128 C 0.0970(7) 0.5273(4) 0.5307(2) 0.197(7) Uani 1 1 d D U . . .
H128 H 0.068968 0.524239 0.523757 0.237 Uiso 1 1 calc R U . . .
C129 C 0.0905(7) 0.5441(4) 0.5426(2) 0.189(6) Uani 1 1 d D U . . .
C130 C 0.1317(6) 0.5483(3) 0.55209(18) 0.149(5) Uani 1 1 d D U . . .
H130 H 0.126307 0.560029 0.560237 0.179 Uiso 1 1 calc R U . . .
C131 C 0.6079(5) 0.4848(2) 0.51590(12) 0.113(3) Uani 1 1 d D U . . .
C132 C 0.6633(5) 0.4811(2) 0.51844(13) 0.114(3) Uani 1 1 d D U . . .
H132 H 0.674891 0.467761 0.525161 0.137 Uiso 1 1 calc R U . . .
C133 C 0.7008(5) 0.4967(2) 0.51132(13) 0.117(3) Uani 1 1 d D U . . .
H133 H 0.737838 0.494868 0.513646 0.141 Uiso 1 1 calc R U . . .
C134 C 0.6839(5) 0.5157(2) 0.50034(13) 0.115(3) Uani 1 1 d D U . . .
C135 C 0.6310(5) 0.5185(3) 0.49743(14) 0.122(4) Uani 1 1 d D U . . .
H135 H 0.619807 0.530802 0.490049 0.146 Uiso 1 1 calc R U . . .
C136 C 0.5923(5) 0.5036(2) 0.50500(13) 0.118(4) Uani 1 1 d D U . . .
H136 H 0.555308 0.506184 0.502844 0.142 Uiso 1 1 calc R U . . .
N18 N 0.0686(6) 0.3509(3) 0.61823(17) 0.184(5) Uani 1 1 d D U . . .
N19 N 0.1485(5) 0.3642(3) 0.63782(15) 0.180(5) Uani 1 1 d D U . . .
N20 N 0.6175(6) 0.3370(4) 0.6857(2) 0.219(6) Uani 1 1 d D U . . .
N2G N 0.7186(8) 0.3168(3) 0.6893(2) 0.267(8) Uani 1 1 d D U . . .
N22 N 0.2953(8) 0.4689(4) 0.75462(16) 0.267(9) Uani 1 1 d D U . . .
H22A H 0.315668 0.467387 0.762558 0.321 Uiso 1 1 calc R U . . .
H22B H 0.270611 0.481409 0.754185 0.321 Uiso 1 1 calc R U . . .
C137 C 0.0299(7) 0.3450(4) 0.6089(2) 0.198(7) Uani 1 1 d D U . . .
H137 H 0.032791 0.329001 0.603378 0.237 Uiso 1 1 calc R U . . .
C138 C -0.0145(9) 0.3607(5) 0.6067(3) 0.223(8) Uani 1 1 d D U . . .
C139 C -0.0216(8) 0.3824(4) 0.6161(3) 0.228(8) Uani 1 1 d D U . . .
H139 H -0.054307 0.392185 0.615998 0.274 Uiso 1 1 calc R U . . .
C140 C 0.0202(8) 0.3894(4) 0.6255(2) 0.213(7) Uani 1 1 d D U . . .
H140 H 0.018524 0.405351 0.631159 0.255 Uiso 1 1 calc R U . . .
C141 C 0.0642(7) 0.3728(4) 0.6264(2) 0.192(6) Uani 1 1 d D U . . .
C142 C 0.1083(7) 0.3794(4) 0.6367(2) 0.193(7) Uani 1 1 d D U . . .
H142 H 0.106431 0.395202 0.642510 0.232 Uiso 1 1 calc R U . . .
C143 C 0.1896(6) 0.3661(3) 0.64878(16) 0.166(6) Uani 0.662(14) 1 d DG U P A 1
C144 C 0.2433(7) 0.3657(4) 0.64463(13) 0.158(6) Uani 0.662(14) 1 d DG U P A 1
H144 H 0.252895 0.362605 0.634580 0.190 Uiso 0.662(14) 1 calc R U P A 1
C145 C 0.2831(5) 0.3699(4) 0.65519(17) 0.154(6) Uani 0.662(14) 1 d DG U P A 1
H145 H 0.319900 0.369667 0.652351 0.185 Uiso 0.662(14) 1 calc R U P A 1
C146 C 0.2692(6) 0.3744(4) 0.66989(15) 0.178(6) Uani 0.662(14) 1 d DG U P A 1
C147 C 0.2154(7) 0.3748(4) 0.67405(13) 0.188(7) Uani 0.662(14) 1 d DG U P A 1
H147 H 0.205837 0.377899 0.684097 0.225 Uiso 0.662(14) 1 calc R U P A 1
C148 C 0.1756(5) 0.3706(4) 0.66349(18) 0.187(7) Uani 0.662(14) 1 d DG U P A 1
H148 H 0.138831 0.370838 0.666325 0.225 Uiso 0.662(14) 1 calc R U P A 1
C149 C 0.3117(6) 0.3817(4) 0.68097(16) 0.188(6) Uani 1 1 d D U . . .
C150 C 0.3634(6) 0.3714(4) 0.67966(17) 0.185(6) Uani 1 1 d D U . . .
H150 H 0.372112 0.360655 0.671340 0.222 Uiso 1 1 calc R U . . .
C151 C 0.4027(6) 0.3766(4) 0.69024(17) 0.177(5) Uani 1 1 d D U . . .
C152 C 0.3899(6) 0.3920(3) 0.70277(16) 0.166(5) Uani 1 1 d D U . . .
H152 H 0.416651 0.395608 0.710005 0.200 Uiso 1 1 calc R U . . .
C153 C 0.3370(7) 0.4021(4) 0.70467(16) 0.189(6) Uani 1 1 d D U . . .
C154 C 0.2985(7) 0.3963(4) 0.69371(16) 0.186(6) Uani 1 1 d D U . . .
H154 H 0.262688 0.402407 0.694988 0.224 Uiso 1 1 calc R U . . .
C155 C 0.4571(6) 0.3667(4) 0.68833(19) 0.180(5) Uani 1 1 d D U . . .
C156 C 0.4687(7) 0.3409(4) 0.6823(2) 0.202(6) Uani 1 1 d D U . . .
H156 H 0.439637 0.330237 0.679015 0.243 Uiso 1 1 calc R U . . .
C157 C 0.5201(7) 0.3309(4) 0.6811(2) 0.192(6) Uani 1 1 d D U . . .
H157 H 0.526038 0.313699 0.677019 0.231 Uiso 1 1 calc R U . . .
C158 C 0.5632(7) 0.3463(4) 0.6859(2) 0.205(7) Uani 1 1 d D U . . .
C159 C 0.5536(7) 0.3708(4) 0.6919(2) 0.191(6) Uani 1 1 d D U . . .
H159 H 0.582863 0.380935 0.695551 0.230 Uiso 1 1 calc R U . . .
C160 C 0.5018(7) 0.3814(4) 0.6927(2) 0.193(6) Uani 1 1 d D U . . .
H160 H 0.496967 0.399000 0.696289 0.232 Uiso 1 1 calc R U . . .
C161 C 0.6236(8) 0.3125(5) 0.6896(3) 0.247(9) Uani 1 1 d D U . . .
H161 H 0.592795 0.302111 0.691855 0.297 Uiso 1 1 calc R U . . .
C13G C 0.6764(7) 0.3005(4) 0.6905(3) 0.269(9) Uani 1 1 d D U . . .
C12G C 0.6814(9) 0.2738(4) 0.6930(3) 0.318(11) Uani 1 1 d D U . . .
H12G H 0.650372 0.262896 0.693597 0.381 Uiso 1 1 calc R U . . .
C11G C 0.7322(10) 0.2628(4) 0.6945(3) 0.347(12) Uani 1 1 d D U . . .
H11G H 0.736700 0.244229 0.696230 0.417 Uiso 1 1 calc R U . . .
C10G C 0.7759(8) 0.2795(5) 0.6934(3) 0.353(12) Uani 1 1 d D U . . .
C9G C 0.7676(7) 0.3063(4) 0.6908(3) 0.304(10) Uani 1 1 d D U . . .
H9G H 0.797872 0.317742 0.689898 0.364 Uiso 1 1 calc R U . . .
C167 C 0.3233(8) 0.4190(4) 0.71769(15) 0.202(6) Uani 1 1 d D U . . .
C168 C 0.2827(9) 0.4385(4) 0.71697(18) 0.218(8) Uani 1 1 d D U . . .
H168 H 0.262393 0.440476 0.708115 0.261 Uiso 1 1 calc R U . . .
C169 C 0.2718(8) 0.4548(4) 0.72907(17) 0.231(8) Uani 1 1 d D U . . .
H169 H 0.244798 0.468160 0.728512 0.277 Uiso 1 1 calc R U . . .
C170 C 0.3025(10) 0.4511(5) 0.74247(19) 0.233(8) Uani 1 1 d D U . . .
C171 C 0.3407(9) 0.4318(5) 0.74321(19) 0.229(8) Uani 1 1 d D U . . .
H171 H 0.360272 0.429235 0.752140 0.275 Uiso 1 1 calc R U . . .
C172 C 0.3512(8) 0.4160(4) 0.73097(16) 0.217(7) Uani 1 1 d D U . . .
H172 H 0.378179 0.402669 0.731653 0.260 Uiso 1 1 calc R U . . .
C343 C 0.1897(13) 0.3756(6) 0.6484(3) 0.174(10) Uiso 0.338(14) 1 d G U P A 2
C344 C 0.2294(16) 0.3563(6) 0.6495(4) 0.171(11) Uiso 0.338(14) 1 d G U P A 2
H344 H 0.228688 0.341153 0.643220 0.206 Uiso 0.338(14) 1 calc R U P A 2
C345 C 0.2703(14) 0.3592(7) 0.6599(5) 0.178(12) Uiso 0.338(14) 1 d G U P A 2
H345 H 0.297510 0.345950 0.660694 0.214 Uiso 0.338(14) 1 calc R U P A 2
C346 C 0.2714(10) 0.3813(7) 0.6691(4) 0.171(10) Uiso 0.338(14) 1 d G U P A 2
C347 C 0.2317(10) 0.4007(7) 0.6680(3) 0.164(12) Uiso 0.338(14) 1 d G U P A 2
H347 H 0.232410 0.415825 0.674283 0.196 Uiso 0.338(14) 1 calc R U P A 2
C348 C 0.1908(11) 0.3978(6) 0.6576(3) 0.167(11) Uiso 0.338(14) 1 d G U P A 2
H348 H 0.163587 0.411029 0.656809 0.201 Uiso 0.338(14) 1 calc R U P A 2
N2J N 0.3505(8) 0.5787(3) 0.70509(19) 0.279(9) Uani 1 1 d D U . . .
N24 N 0.4364(7) 0.5542(4) 0.69131(16) 0.213(6) Uani 1 1 d D U . . .
N25 N 0.7309(5) 0.4719(3) 0.58727(11) 0.146(4) Uani 1 1 d D U . . .
N26 N 0.7631(5) 0.4692(2) 0.55811(12) 0.145(4) Uani 1 1 d D U . . .
N27 N 0.8610(8) 0.4534(5) 0.71971(19) 0.292(11) Uani 1 1 d D U . . .
H27A H 0.883731 0.440256 0.718342 0.350 Uiso 1 1 calc R U . . .
H27B H 0.860658 0.462143 0.728176 0.350 Uiso 1 1 calc R U . . .
C9J C 0.3088(8) 0.5915(4) 0.7110(2) 0.330(11) Uani 1 1 d D U . . .
H9J H 0.281693 0.581368 0.715792 0.396 Uiso 1 1 calc R U . . .
C10J C 0.3034(8) 0.6188(4) 0.7103(2) 0.368(12) Uani 1 1 d D U . . .
C11J C 0.3424(9) 0.6337(4) 0.7032(3) 0.354(12) Uani 1 1 d D U . . .
H11J H 0.339481 0.652526 0.702605 0.424 Uiso 1 1 calc R U . . .
C12J C 0.3856(9) 0.6205(4) 0.6970(3) 0.314(10) Uani 1 1 d D U . . .
H12J H 0.413046 0.630036 0.692013 0.377 Uiso 1 1 calc R U . . .
C13J C 0.3880(8) 0.5931(4) 0.6983(2) 0.272(9) Uani 1 1 d D U . . .
C178 C 0.4327(9) 0.5791(4) 0.6909(2) 0.240(8) Uani 1 1 d D U . . .
H178 H 0.458928 0.589105 0.685633 0.287 Uiso 1 1 calc R U . . .
C179 C 0.4826(8) 0.5413(4) 0.68494(18) 0.197(6) Uani 1 1 d D U . . .
C180 C 0.5024(8) 0.5187(4) 0.69147(19) 0.212(7) Uani 1 1 d D U . . .
H180 H 0.484202 0.511341 0.699776 0.254 Uiso 1 1 calc R U . . .
C181 C 0.5487(8) 0.5063(4) 0.68622(18) 0.196(6) Uani 1 1 d D U . . .
H181 H 0.563859 0.491694 0.691468 0.235 Uiso 1 1 calc R U . . .
C182 C 0.5726(6) 0.5155(4) 0.67315(16) 0.181(5) Uani 1 1 d D U . . .
C183 C 0.5509(7) 0.5380(4) 0.66627(18) 0.187(6) Uani 1 1 d D U . . .
H183 H 0.567892 0.545089 0.657716 0.225 Uiso 1 1 calc R U . . .
C184 C 0.5048(8) 0.5500(4) 0.67174(18) 0.202(7) Uani 1 1 d D U . . .
H184 H 0.488544 0.564232 0.666433 0.243 Uiso 1 1 calc R U . . .
C185 C 0.6242(7) 0.5037(4) 0.66807(15) 0.182(5) Uani 1 1 d D U . . .
C186 C 0.6368(7) 0.5017(4) 0.65312(15) 0.173(5) Uani 1 1 d D U . . .
H186 H 0.613514 0.509257 0.645914 0.208 Uiso 1 1 calc R U . . .
C187 C 0.6835(6) 0.4887(4) 0.64860(13) 0.167(5) Uani 1 1 d D U . . .
C188 C 0.7200(7) 0.4793(4) 0.65936(14) 0.180(6) Uani 1 1 d D U . . .
H188 H 0.751296 0.469980 0.656331 0.215 Uiso 1 1 calc R U . . .
C189 C 0.7103(7) 0.4838(4) 0.67480(15) 0.188(6) Uani 1 1 d D U . . .
C190 C 0.6619(7) 0.4958(4) 0.67867(17) 0.197(6) Uani 1 1 d D U . . .
H190 H 0.654233 0.498707 0.688862 0.237 Uiso 1 1 calc R U . . .
C191 C 0.6952(6) 0.4852(4) 0.63279(13) 0.162(5) Uani 1 1 d D U . . .
C192 C 0.7483(6) 0.4843(4) 0.62747(15) 0.169(5) Uani 1 1 d D U . . .
H192 H 0.776726 0.486454 0.634396 0.203 Uiso 1 1 calc R U . . .
C193 C 0.7613(6) 0.4805(4) 0.61278(14) 0.166(5) Uani 1 1 d D U . . .
H193 H 0.797668 0.481185 0.609577 0.199 Uiso 1 1 calc R U . . .
C194 C 0.7197(6) 0.4757(3) 0.60269(14) 0.150(5) Uani 1 1 d D U . . .
C195 C 0.6677(6) 0.4781(3) 0.60734(14) 0.150(5) Uani 1 1 d D U . . .
H195 H 0.639516 0.477284 0.600240 0.181 Uiso 1 1 calc R U . . .
C196 C 0.6548(6) 0.4817(3) 0.62226(13) 0.147(4) Uani 1 1 d D U . . .
H196 H 0.618256 0.481872 0.625273 0.177 Uiso 1 1 calc R U . . .
C197 C 0.7555(8) 0.4511(3) 0.58287(15) 0.176(6) Uani 1 1 d D U . . .
H197 H 0.766566 0.438012 0.589837 0.211 Uiso 1 1 calc R U . . .
C198 C 0.7667(9) 0.4474(3) 0.56705(15) 0.182(6) Uani 1 1 d D U . . .
C199 C 0.7747(11) 0.4231(3) 0.56129(18) 0.223(8) Uani 1 1 d D U . . .
H199 H 0.773916 0.407852 0.567542 0.267 Uiso 1 1 calc R U . . .
C200 C 0.7843(11) 0.4202(3) 0.54616(19) 0.231(8) Uani 1 1 d D U . . .
H200 H 0.792016 0.403109 0.542115 0.277 Uiso 1 1 calc R U . . .
C201 C 0.7824(10) 0.4424(3) 0.53711(18) 0.194(6) Uani 1 1 d D U . . .
C202 C 0.7725(7) 0.4665(3) 0.54367(15) 0.148(5) Uani 1 1 d D U . . .
H202 H 0.772426 0.481965 0.537635 0.177 Uiso 1 1 calc R U . . .
C203 C 0.7502(8) 0.4762(4) 0.68608(17) 0.209(7) Uani 1 1 d D U . . .
C204 C 0.7526(8) 0.4905(4) 0.69961(18) 0.226(7) Uani 1 1 d D U . . .
H204 H 0.729598 0.505386 0.701159 0.271 Uiso 1 1 calc R U . . .
C205 C 0.7887(9) 0.4829(5) 0.7106(2) 0.247(8) Uani 1 1 d D U . . .
H205 H 0.789921 0.492296 0.719752 0.297 Uiso 1 1 calc R U . . .
C206 C 0.8242(11) 0.4608(6) 0.7081(2) 0.264(9) Uani 1 1 d D U . . .
C207 C 0.8235(9) 0.4478(5) 0.6949(2) 0.237(8) Uani 1 1 d D U . . .
H207 H 0.846900 0.433118 0.693157 0.285 Uiso 1 1 calc R U . . .
C208 C 0.7881(8) 0.4562(4) 0.68383(19) 0.206(7) Uani 1 1 d D U . . .
H208 H 0.789899 0.447974 0.674362 0.247 Uiso 1 1 calc R U . . .
N2Q N 0.5905(6) 0.2898(3) 0.53134(14) 0.181(5) Uani 1 1 d D U . . .
N29 N 0.4978(5) 0.3147(2) 0.54087(13) 0.136(3) Uani 1 1 d D U . . .
N30 N 0.2200(5) 0.50806(19) 0.58061(12) 0.130(3) Uani 1 1 d D U . . .
N31 N 0.2089(5) 0.5607(2) 0.58605(12) 0.134(3) Uani 1 1 d D U . . .
N32 N 0.0169(6) 0.2851(3) 0.5605(2) 0.211(7) Uani 1 1 d D U . . .
H32A H -0.011131 0.288046 0.566256 0.253 Uiso 1 1 calc R U . . .
H32B H 0.016938 0.271476 0.554398 0.253 Uiso 1 1 calc R U . . .
C9Q C 0.6360(6) 0.2787(3) 0.52674(18) 0.198(7) Uani 1 1 d D U . . .
H9Q H 0.654812 0.266929 0.533145 0.237 Uiso 1 1 calc R U . . .
C10Q C 0.6564(7) 0.2840(3) 0.51281(19) 0.250(8) Uani 1 1 d D U . . .
C11Q C 0.6283(8) 0.3001(4) 0.50318(19) 0.249(9) Uani 1 1 d D U . . .
H11Q H 0.640919 0.303048 0.493374 0.299 Uiso 1 1 calc R U . . .
C12Q C 0.5813(7) 0.3120(3) 0.50805(16) 0.204(7) Uani 1 1 d D U . . .
H12Q H 0.561280 0.323619 0.501821 0.244 Uiso 1 1 calc R U . . .
C13Q C 0.5646(6) 0.3064(3) 0.52230(15) 0.172(5) Uani 1 1 d D U . . .
C214 C 0.5148(6) 0.3186(3) 0.52797(16) 0.157(5) Uani 1 1 d D U . . .
H214 H 0.494837 0.329925 0.521578 0.189 Uiso 1 1 calc R U . . .
C215 C 0.4483(6) 0.3274(3) 0.54540(16) 0.143(4) Uani 1 1 d D U . . .
C216 C 0.4124(6) 0.3137(3) 0.55448(16) 0.141(4) Uani 1 1 d D U . . .
H216 H 0.422448 0.296667 0.558179 0.170 Uiso 1 1 calc R U . . .
C217 C 0.3626(6) 0.3239(3) 0.55830(16) 0.143(4) Uani 1 1 d D U . . .
H217 H 0.337437 0.313351 0.563623 0.172 Uiso 1 1 calc R U . . .
C218 C 0.3502(5) 0.3499(2) 0.55419(15) 0.134(4) Uani 1 1 d D U . . .
C219 C 0.3868(6) 0.3633(3) 0.54542(16) 0.139(4) Uani 1 1 d D U . . .
H219 H 0.377623 0.380647 0.542132 0.167 Uiso 1 1 calc R U . . .
C220 C 0.4358(6) 0.3531(2) 0.54114(17) 0.142(4) Uani 1 1 d D U . . .
H220 H 0.460212 0.363419 0.535438 0.171 Uiso 1 1 calc R U . . .
C221 C 0.2968(5) 0.3604(2) 0.55784(16) 0.137(4) Uani 1 1 d D U . . .
C222 C 0.2910(6) 0.3874(2) 0.56155(15) 0.134(4) Uani 1 1 d D U . . .
H222 H 0.321638 0.398666 0.561449 0.160 Uiso 1 1 calc R U . . .
C223 C 0.2413(6) 0.3981(2) 0.56535(18) 0.143(4) Uani 1 1 d D U . . .
C224 C 0.1959(6) 0.3815(2) 0.56541(17) 0.147(4) Uani 1 1 d D U . . .
H224 H 0.161777 0.388778 0.567845 0.176 Uiso 1 1 calc R U . . .
C225 C 0.2000(6) 0.3537(3) 0.56186(18) 0.146(4) Uani 1 1 d D U . . .
C226 C 0.2509(5) 0.3447(3) 0.55805(15) 0.137(4) Uani 1 1 d D U . . .
H226 H 0.254649 0.326457 0.555388 0.164 Uiso 1 1 calc R U . . .
C227 C 0.2359(6) 0.4264(2) 0.56929(17) 0.142(4) Uani 1 1 d D U . . .
C228 C 0.1892(7) 0.4408(3) 0.5658(2) 0.188(6) Uani 1 1 d D U . . .
H228 H 0.161658 0.432289 0.560316 0.225 Uiso 1 1 calc R U . . .
C229 C 0.1818(6) 0.4671(3) 0.5702(2) 0.183(6) Uani 1 1 d D U . . .
H229 H 0.148521 0.475858 0.568458 0.220 Uiso 1 1 calc R U . . .
C230 C 0.2241(6) 0.4803(2) 0.57710(16) 0.136(4) Uani 1 1 d D U . . .
C231 C 0.2722(6) 0.4678(2) 0.57845(16) 0.140(4) Uani 1 1 d D U . . .
H231 H 0.302457 0.477517 0.581890 0.168 Uiso 1 1 calc R U . . .
C232 C 0.2780(6) 0.4410(2) 0.57490(16) 0.138(4) Uani 1 1 d D U . . .
H232 H 0.311767 0.432595 0.576376 0.165 Uiso 1 1 calc R U . . .
C233 C 0.1864(7) 0.5151(3) 0.59045(16) 0.145(5) Uani 1 1 d D U . . .
H233 H 0.164487 0.502068 0.595114 0.174 Uiso 1 1 calc R U . . .
C234 C 0.1809(7) 0.5433(3) 0.59468(16) 0.145(4) Uani 1 1 d D U . . .
C235 C 0.1529(8) 0.5512(3) 0.60684(18) 0.181(6) Uani 1 1 d D U . . .
H235 H 0.134961 0.538359 0.612821 0.217 Uiso 1 1 calc R U . . .
C236 C 0.1507(8) 0.5779(3) 0.61048(19) 0.178(6) Uani 1 1 d D U . . .
H236 H 0.128938 0.584023 0.618450 0.214 Uiso 1 1 calc R U . . .
C237 C 0.1808(7) 0.5955(3) 0.60223(18) 0.156(5) Uani 1 1 d D U . . .
C238 C 0.2080(6) 0.5865(3) 0.58978(16) 0.148(5) Uani 1 1 d D U . . .
H238 H 0.226593 0.598931 0.583739 0.178 Uiso 1 1 calc R U . . .
C239 C 0.1521(6) 0.3367(3) 0.56114(18) 0.150(4) Uani 1 1 d D U . . .
C240 C 0.1520(6) 0.3141(3) 0.55203(18) 0.162(5) Uani 1 1 d D U . . .
H240 H 0.182328 0.310453 0.545939 0.194 Uiso 1 1 calc R U . . .
C241 C 0.1085(7) 0.2969(3) 0.5518(2) 0.188(6) Uani 1 1 d D U . . .
H241 H 0.108611 0.281638 0.545515 0.226 Uiso 1 1 calc R U . . .
C242 C 0.0625(7) 0.3026(4) 0.5612(2) 0.189(6) Uani 1 1 d D U . . .
C243 C 0.0639(6) 0.3236(3) 0.5704(2) 0.172(5) Uani 1 1 d D U . . .
H243 H 0.034791 0.326972 0.576998 0.207 Uiso 1 1 calc R U . . .
C244 C 0.1083(6) 0.3404(3) 0.57031(19) 0.159(5) Uani 1 1 d D U . . .
H244 H 0.108503 0.355253 0.576875 0.191 Uiso 1 1 calc R U . . .
N33 N 0.0924(7) 0.3053(4) 0.64418(17) 0.209(6) Uani 1 1 d D U . . .
N34 N 0.1999(5) 0.2969(3) 0.63940(15) 0.164(4) Uani 1 1 d D U . . .
N35 N 0.6909(6) 0.3433(4) 0.65580(18) 0.210(6) Uani 1 1 d D U . . .
N2D N 0.7779(6) 0.3683(4) 0.66862(18) 0.235(7) Uani 1 1 d D U . . .
N37 N 0.5411(8) 0.1580(3) 0.5786(2) 0.256(9) Uani 1 1 d D U . . .
H37A H 0.570736 0.158712 0.573282 0.308 Uiso 1 1 calc R U . . .
H37B H 0.518315 0.144762 0.577289 0.308 Uiso 1 1 calc R U . . .
C245 C 0.0410(8) 0.3091(6) 0.6468(3) 0.259(9) Uani 1 1 d D U . . .
H245 H 0.020398 0.318628 0.639735 0.310 Uiso 1 1 calc R U . . .
C246 C 0.0155(10) 0.3000(7) 0.6594(3) 0.300(10) Uani 1 1 d D U . . .
C247 C 0.0444(9) 0.2840(6) 0.6691(3) 0.268(9) Uani 1 1 d D U . . .
H247 H 0.027152 0.275900 0.677382 0.321 Uiso 1 1 calc R U . . .
C248 C 0.0986(9) 0.2802(5) 0.6666(2) 0.246(8) Uani 1 1 d D U . . .
H248 H 0.120181 0.270423 0.673424 0.295 Uiso 1 1 calc R U . . .
C249 C 0.1206(7) 0.2912(5) 0.6538(2) 0.205(7) Uani 1 1 d D U . . .
C250 C 0.1787(7) 0.2877(4) 0.65120(19) 0.189(6) Uani 1 1 d D U . . .
H250 H 0.200175 0.278635 0.658293 0.227 Uiso 1 1 calc R U . . .
C251 C 0.2561(6) 0.2919(3) 0.63704(17) 0.158(5) Uani 1 1 d D U . . .
C252 C 0.2742(6) 0.2837(3) 0.62328(16) 0.154(4) Uani 1 1 d D U . . .
H252 H 0.249472 0.282169 0.615306 0.184 Uiso 1 1 calc R U . . .
C253 C 0.3282(6) 0.2775(3) 0.62089(17) 0.153(4) Uani 1 1 d D U . . .
H253 H 0.339759 0.271546 0.611418 0.184 Uiso 1 1 calc R U . . .
C254 C 0.3649(6) 0.2801(3) 0.63232(17) 0.160(5) Uani 1 1 d D U . . .
C255 C 0.3470(7) 0.2896(4) 0.64597(17) 0.172(5) Uani 1 1 d D U . . .
H255 H 0.372086 0.292637 0.653722 0.207 Uiso 1 1 calc R U . . .
C256 C 0.2931(7) 0.2946(4) 0.64835(18) 0.179(6) Uani 1 1 d D U . . .
H256 H 0.281320 0.300030 0.657911 0.215 Uiso 1 1 calc R U . . .
C257 C 0.4217(6) 0.2724(3) 0.62990(17) 0.157(4) Uani 1 1 d D U . . .
C258 C 0.4630(6) 0.2872(3) 0.63592(18) 0.164(5) Uani 1 1 d D U . . .
H258 H 0.454344 0.302381 0.641769 0.196 Uiso 1 1 calc R U . . .
C259 C 0.5169(6) 0.2808(3) 0.63373(18) 0.166(5) Uani 1 1 d D U . . .
C260 C 0.5290(7) 0.2589(3) 0.62460(18) 0.169(5) Uani 1 1 d D U . . .
H260 H 0.565545 0.254135 0.623011 0.203 Uiso 1 1 calc R U . . .
C261 C 0.4883(7) 0.2438(3) 0.61778(18) 0.165(5) Uani 1 1 d D U . . .
C262 C 0.4349(6) 0.2508(3) 0.62055(16) 0.159(5) Uani 1 1 d D U . . .
H262 H 0.406834 0.240760 0.616068 0.191 Uiso 1 1 calc R U . . .
C263 C 0.5604(7) 0.2970(3) 0.6403(2) 0.182(5) Uani 1 1 d D U . . .
C264 C 0.6087(7) 0.2851(4) 0.6450(2) 0.201(6) Uani 1 1 d D U . . .
H264 H 0.611122 0.266203 0.644819 0.241 Uiso 1 1 calc R U . . .
C265 C 0.6525(7) 0.2993(4) 0.6499(3) 0.208(7) Uani 1 1 d D U . . .
H265 H 0.684764 0.290543 0.652691 0.250 Uiso 1 1 calc R U . . .
C266 C 0.6478(7) 0.3269(4) 0.6505(2) 0.202(6) Uani 1 1 d D U . . .
C267 C 0.6002(7) 0.3390(4) 0.6472(2) 0.185(6) Uani 1 1 d D U . . .
H267 H 0.596853 0.357714 0.648425 0.222 Uiso 1 1 calc R U . . .
C268 C 0.5566(7) 0.3245(3) 0.64218(19) 0.174(5) Uani 1 1 d D U . . .
H268 H 0.523821 0.333308 0.640009 0.209 Uiso 1 1 calc R U . . .
C269 C 0.7354(8) 0.3435(5) 0.6490(2) 0.230(8) Uani 1 1 d D U . . .
H269 H 0.739019 0.334007 0.639922 0.276 Uiso 1 1 calc R U . . .
C13D C 0.7811(7) 0.3583(4) 0.6549(2) 0.240(8) Uani 1 1 d D U . . .
C12D C 0.8256(8) 0.3616(5) 0.6464(2) 0.299(11) Uani 1 1 d D U . . .
H12D H 0.827076 0.353897 0.636820 0.359 Uiso 1 1 calc R U . . .
C11D C 0.8687(8) 0.3759(5) 0.6517(3) 0.305(11) Uani 1 1 d D U . . .
H11D H 0.900224 0.378090 0.645884 0.366 Uiso 1 1 calc DR U . . .
C10D C 0.8648(7) 0.3870(4) 0.6656(3) 0.292(10) Uani 1 1 d D U . . .
C9D C 0.8192(8) 0.3822(4) 0.6738(2) 0.257(9) Uani 1 1 d D U . . .
H9D H 0.817191 0.389216 0.683595 0.309 Uiso 1 1 calc R U . . .
C275 C 0.5019(7) 0.2209(3) 0.6081(2) 0.177(5) Uani 1 1 d D U . . .
C276 C 0.4652(7) 0.1999(3) 0.6064(2) 0.207(7) Uani 1 1 d D U . . .
H276 H 0.432262 0.199688 0.611716 0.248 Uiso 1 1 calc R U . . .
C277 C 0.4786(8) 0.1793(3) 0.5966(3) 0.227(8) Uani 1 1 d D U . . .
H277 H 0.453165 0.165605 0.594745 0.272 Uiso 1 1 calc R U . . .
C278 C 0.5298(9) 0.1783(4) 0.5893(3) 0.217(7) Uani 1 1 d D U . . .
C279 C 0.5654(7) 0.1988(3) 0.5912(2) 0.193(6) Uani 1 1 d D U . . .
H279 H 0.598974 0.198983 0.586202 0.231 Uiso 1 1 calc R U . . .
C280 C 0.5510(7) 0.2194(3) 0.6007(2) 0.180(6) Uani 1 1 d D U . . .
H280 H 0.576265 0.233294 0.602253 0.216 Uiso 1 1 calc R U . . .
N2I N 0.2725(7) 0.5357(6) 0.7060(2) 0.209(12) Uiso 0.523(10) 1 d D U P B 1
N39 N 0.3161(7) 0.5381(4) 0.67794(15) 0.217(7) Uani 1 1 d D U . . .
N40 N 0.7091(5) 0.5363(2) 0.58943(12) 0.134(3) Uani 1 1 d D U . . .
N41 N 0.8068(5) 0.5222(3) 0.57716(15) 0.157(4) Uani 1 1 d D U . . .
N42 N 0.3157(7) 0.6778(3) 0.56895(18) 0.203(6) Uani 1 1 d D U . . .
H42A H 0.280631 0.679635 0.569763 0.243 Uiso 1 1 calc R U . . .
H42B H 0.333687 0.687784 0.562645 0.243 Uiso 1 1 calc R U . . .
C9I C 0.2494(11) 0.5304(7) 0.7189(3) 0.262(16) Uiso 0.523(10) 1 d D U P B 1
H9I H 0.271217 0.525537 0.727138 0.314 Uiso 0.523(10) 1 calc R U P B 1
C10I C 0.1945(12) 0.5320(7) 0.7207(3) 0.317(17) Uiso 0.523(10) 1 d D U P B 1
C11I C 0.1624(9) 0.5398(8) 0.7089(4) 0.309(18) Uiso 0.523(10) 1 d D U P B 1
H11I H 0.124529 0.540910 0.709961 0.371 Uiso 0.523(10) 1 calc R U P B 1
C12I C 0.1871(9) 0.5459(8) 0.6955(3) 0.295(18) Uiso 0.523(10) 1 d D U P B 1
H12I H 0.166624 0.551757 0.687280 0.354 Uiso 0.523(10) 1 calc R U P B 1
C13I C 0.2422(9) 0.5431(5) 0.6946(2) 0.229(13) Uiso 0.523(10) 1 d D U P B 1
C286 C 0.2666(8) 0.5418(6) 0.6794(2) 0.254(9) Uani 1 1 d D U . . .
H28X H 0.244548 0.543902 0.670919 0.305 Uiso 0.523(10) 1 calc R U P B 1
H28Y H 0.246761 0.553399 0.673150 0.305 Uiso 0.477(10) 1 calc R U P B 2
C287 C 0.3466(8) 0.5474(4) 0.66558(19) 0.198(6) Uani 1 1 d D U . . .
C288 C 0.3790(7) 0.5297(3) 0.65768(16) 0.179(6) Uani 1 1 d D U . . .
H288 H 0.382124 0.511715 0.660845 0.214 Uiso 1 1 calc R U . . .
C289 C 0.4066(7) 0.5383(3) 0.64527(16) 0.162(5) Uani 1 1 d D U . . .
H289 H 0.427473 0.525967 0.639725 0.195 Uiso 1 1 calc R U . . .
C290 C 0.4043(7) 0.5648(3) 0.64079(15) 0.171(5) Uani 1 1 d D U . . .
C291 C 0.3718(8) 0.5826(3) 0.64865(17) 0.188(6) Uani 1 1 d D U . . .
H291 H 0.368755 0.600583 0.645457 0.225 Uiso 1 1 calc R U . . .
C292 C 0.3438(8) 0.5740(3) 0.66120(18) 0.195(6) Uani 1 1 d D U . . .
H292 H 0.322916 0.586287 0.666749 0.234 Uiso 1 1 calc R U . . .
C293 C 0.4306(6) 0.5737(3) 0.62672(15) 0.155(5) Uani 1 1 d D U . . .
C294 C 0.4809(6) 0.5644(3) 0.62266(14) 0.150(5) Uani 1 1 d D U . . .
H294 H 0.499236 0.552180 0.628913 0.180 Uiso 1 1 calc R U . . .
C295 C 0.5051(5) 0.5729(3) 0.60945(14) 0.142(4) Uani 1 1 d D U . . .
C296 C 0.4786(5) 0.5917(3) 0.60042(14) 0.133(4) Uani 1 1 d D U . . .
H296 H 0.495280 0.597938 0.591610 0.159 Uiso 1 1 calc R U . . .
C297 C 0.4269(6) 0.6013(3) 0.60447(14) 0.140(4) Uani 1 1 d D U . . .
C298 C 0.4046(6) 0.5924(3) 0.61764(14) 0.145(4) Uani 1 1 d D U . . .
H298 H 0.370694 0.599153 0.620635 0.173 Uiso 1 1 calc R U . . .
C299 C 0.5575(5) 0.5628(3) 0.60476(14) 0.134(4) Uani 1 1 d D U . . .
C300 C 0.5983(6) 0.5559(3) 0.61506(15) 0.148(4) Uani 1 1 d D U . . .
H300 H 0.590880 0.556829 0.625381 0.177 Uiso 1 1 calc R U . . .
C301 C 0.6481(6) 0.5481(3) 0.61035(14) 0.148(4) Uani 1 1 d D U . . .
H301 H 0.675785 0.544763 0.617363 0.177 Uiso 1 1 calc R U . . .
C302 C 0.6581(5) 0.5448(3) 0.59511(15) 0.137(4) Uani 1 1 d D U . . .
C303 C 0.6180(6) 0.5497(3) 0.58514(15) 0.138(4) Uani 1 1 d D U . . .
H303 H 0.624478 0.546715 0.574892 0.165 Uiso 1 1 calc R U . . .
C304 C 0.5682(6) 0.5590(3) 0.58958(14) 0.137(4) Uani 1 1 d D U . . .
H304 H 0.541372 0.562846 0.582399 0.164 Uiso 1 1 calc R U . . .
C305 C 0.7524(6) 0.5421(4) 0.59586(18) 0.161(5) Uani 1 1 d D U . . .
H305 H 0.750554 0.552359 0.604711 0.193 Uiso 1 1 calc R U . . .
C306 C 0.8054(6) 0.5341(4) 0.59055(18) 0.167(5) Uani 1 1 d D U . . .
C307 C 0.8509(7) 0.5405(5) 0.5980(2) 0.214(7) Uani 1 1 d D U . . .
H307 H 0.849473 0.550207 0.607001 0.257 Uiso 1 1 calc R U . . .
C308 C 0.9001(7) 0.5324(6) 0.5920(3) 0.234(9) Uani 1 1 d D U . . .
H308 H 0.932734 0.535870 0.597128 0.281 Uiso 1 1 calc R U . . .
C309 C 0.9006(8) 0.5194(5) 0.5786(3) 0.215(7) Uani 1 1 d D U . . .
C310 C 0.8531(7) 0.5135(4) 0.57160(19) 0.175(6) Uani 1 1 d D U . . .
H310 H 0.853140 0.503114 0.562784 0.209 Uiso 1 1 calc R U . . .
C311 C 0.3985(6) 0.6207(3) 0.59513(15) 0.142(4) Uani 1 1 d D U . . .
C312 C 0.4270(6) 0.6374(3) 0.58527(16) 0.149(4) Uani 1 1 d D U . . .
H312 H 0.464978 0.636075 0.584692 0.179 Uiso 1 1 calc R U . . .
C313 C 0.4004(7) 0.6556(3) 0.57645(18) 0.161(5) Uani 1 1 d D U . . .
H313 H 0.419704 0.665966 0.569455 0.193 Uiso 1 1 calc R U . . .
C314 C 0.3434(7) 0.6587(3) 0.57790(19) 0.165(5) Uani 1 1 d D U . . .
C315 C 0.3164(7) 0.6432(3) 0.58765(17) 0.160(5) Uani 1 1 d D U . . .
H315 H 0.278684 0.645242 0.588761 0.192 Uiso 1 1 calc R U . . .
C316 C 0.3436(6) 0.6243(3) 0.59606(16) 0.155(5) Uani 1 1 d D U . . .
H316 H 0.323678 0.613410 0.602698 0.186 Uiso 1 1 calc R U . . .
O4A O 0.7883(6) 0.4427(3) 0.52233(13) 0.201(5) Uani 1 1 d D U . . .
N1A N 0.6005(10) 0.3752(4) 0.4920(2) 0.237(9) Uani 1 1 d D U . . .
C2A C 0.7943(10) 0.4179(3) 0.51464(18) 0.211(7) Uani 1 1 d D U . . .
H2AA H 0.761502 0.406910 0.515482 0.254 Uiso 1 1 calc R U . . .
H2AB H 0.825386 0.407726 0.518476 0.254 Uiso 1 1 calc R U . . .
C3A C 0.8037(7) 0.4268(4) 0.49870(18) 0.193(6) Uani 1 1 d D U . . .
H3AA H 0.832802 0.440208 0.498654 0.231 Uiso 1 1 calc R U . . .
H3AB H 0.816497 0.411217 0.492949 0.231 Uiso 1 1 calc R U . . .
C4A C 0.7567(7) 0.4382(4) 0.4910(2) 0.180(6) Uani 1 1 d D U . . .
H4AA H 0.762471 0.436301 0.480172 0.216 Uiso 1 1 calc R U . . .
H4AB H 0.755292 0.457484 0.493203 0.216 Uiso 1 1 calc R U . . .
C5A C 0.7027(7) 0.4263(4) 0.49468(19) 0.168(5) Uani 1 1 d D U . . .
H5AA H 0.693724 0.430654 0.505099 0.201 Uiso 1 1 calc R U . . .
H5AB H 0.704936 0.406708 0.493809 0.201 Uiso 1 1 calc R U . . .
C6A C 0.6583(7) 0.4364(3) 0.48473(19) 0.170(5) Uani 1 1 d D U . . .
H6AA H 0.666166 0.430792 0.474425 0.204 Uiso 1 1 calc R U . . .
H6AB H 0.658437 0.456096 0.484956 0.204 Uiso 1 1 calc R U . . .
C7A C 0.6022(8) 0.4266(4) 0.48887(19) 0.176(6) Uani 1 1 d D U . . .
H7AA H 0.591367 0.434810 0.498388 0.211 Uiso 1 1 calc R U . . .
H7AB H 0.576381 0.432451 0.481179 0.211 Uiso 1 1 calc R U . . .
C8A C 0.5997(9) 0.3976(4) 0.4903(2) 0.177(7) Uani 1 1 d D U . . .
O4B O 0.7859(6) 0.5851(3) 0.52834(14) 0.202(5) Uani 1 1 d D U . . .
C2B C 0.7797(9) 0.5992(4) 0.51452(19) 0.226(8) Uani 1 1 d D U . . .
H2BA H 0.747459 0.610785 0.514621 0.271 Uiso 1 1 calc DR U . . .
H2BB H 0.777369 0.586764 0.506027 0.271 Uiso 1 1 calc R U . . .
C3B C 0.8314(9) 0.6156(5) 0.5140(3) 0.277(11) Uani 1 1 d D U . . .
H3BA H 0.836873 0.624033 0.504216 0.332 Uiso 1 1 calc R U . . .
H3BB H 0.863249 0.604788 0.516630 0.332 Uiso 1 1 calc R U . . .
C4B C 0.8179(17) 0.6370(7) 0.5265(3) 0.457(19) Uiso 1 1 d D U . . .
H4BA H 0.784095 0.631937 0.531545 0.548 Uiso 1 1 calc DR U . . .
H4BB H 0.847016 0.637241 0.533928 0.548 Uiso 1 1 calc R U . . .
C5B C 0.812(2) 0.6648(7) 0.5196(6) 0.60(3) Uiso 1 1 d D U . . .
H5BA H 0.777441 0.672918 0.522788 0.724 Uiso 1 1 calc R U . . .
H5BB H 0.811352 0.663398 0.508609 0.724 Uiso 1 1 calc R U . . .
C6B C 0.8600(18) 0.6826(9) 0.5246(5) 0.59(3) Uiso 1 1 d D U . . .
H6BA H 0.889840 0.671367 0.528289 0.712 Uiso 1 1 calc R U . . .
H6BB H 0.873264 0.693484 0.516238 0.712 Uiso 1 1 calc R U . . .
C8B C 0.8464(17) 0.6846(10) 0.5506(5) 0.388(16) Uiso 1 1 d D U . . .
C7B C 0.839(2) 0.7009(7) 0.5372(5) 0.51(3) Uiso 1 1 d D U . . .
H7BA H 0.860217 0.717571 0.537815 0.607 Uiso 1 1 calc R U . . .
H7BB H 0.800701 0.705444 0.535726 0.607 Uiso 1 1 calc R U . . .
N1B N 0.8710(15) 0.6769(8) 0.5603(5) 0.395(15) Uiso 1 1 d D U . . .
O4C O 0.9507(8) 0.5110(4) 0.5736(2) 0.252(7) Uiso 1 1 d D U . . .
C2C C 0.9568(15) 0.4935(9) 0.5611(4) 0.41(2) Uiso 1 1 d D U . . .
H2CA H 0.946971 0.502590 0.551702 0.497 Uiso 1 1 calc R U . . .
H2CB H 0.934411 0.477325 0.562204 0.497 Uiso 1 1 calc R U . . .
C3C C 1.0173(16) 0.4866(11) 0.5615(5) 0.50(3) Uiso 1 1 d D U . . .
H3CA H 1.038962 0.502394 0.564255 0.595 Uiso 1 1 calc R U . . .
H3CB H 1.024579 0.472067 0.568582 0.595 Uiso 1 1 calc R U . . .
C4C C 1.0297(17) 0.4780(7) 0.5458(5) 0.65(3) Uiso 1 1 d D U . . .
H4CA H 1.035653 0.494280 0.539852 0.774 Uiso 1 1 calc R U . . .
H4CB H 0.997117 0.469226 0.541819 0.774 Uiso 1 1 calc R U . . .
C6C C 1.076(3) 0.4474(16) 0.5273(6) 0.75(4) Uiso 1 1 d D U . . .
H6CA H 1.039152 0.440343 0.525305 0.901 Uiso 1 1 calc R U . . .
H6CB H 1.082946 0.461645 0.519988 0.901 Uiso 1 1 calc R U . . .
C5C C 1.077(3) 0.4595(16) 0.5430(6) 0.74(4) Uiso 1 1 d D U . . .
H5CA H 1.076037 0.444906 0.550401 0.887 Uiso 1 1 calc R U . . .
H5CB H 1.110636 0.469492 0.544355 0.887 Uiso 1 1 calc R U . . .
C7C C 1.117(2) 0.4251(8) 0.5254(9) 0.73(4) Uiso 1 1 d D U . . .
H7CA H 1.109429 0.410765 0.532669 0.882 Uiso 1 1 calc R U . . .
H7CB H 1.113343 0.417394 0.515315 0.882 Uiso 1 1 calc R U . . .
C8C C 1.171(2) 0.4353(18) 0.5275(12) 0.66(4) Uiso 1 1 d D U . . .
N1C N 1.215(2) 0.4332(14) 0.5313(9) 0.61(4) Uiso 1 1 d D U . . .
O4D O 0.9014(9) 0.4034(4) 0.6726(3) 0.323(10) Uiso 1 1 d D U . . .
C2D C 0.9526(14) 0.4094(7) 0.6637(5) 0.45(2) Uiso 1 1 d D U . . .
H2DA H 0.980427 0.395718 0.665587 0.535 Uiso 1 1 calc DR U . . .
H2DB H 0.944794 0.409955 0.652955 0.535 Uiso 1 1 calc R U . . .
C3D C 0.971(2) 0.4363(10) 0.6692(7) 0.65(3) Uiso 1 1 d D U . . .
H3DA H 0.939365 0.448439 0.669166 0.774 Uiso 1 1 calc R U . . .
H3DB H 0.997239 0.443519 0.662071 0.774 Uiso 1 1 calc DR U . . .
C4D C 0.997(3) 0.4370(18) 0.6852(7) 0.76(4) Uiso 1 1 d D U . . .
H4DA H 0.986990 0.420604 0.690669 0.917 Uiso 1 1 calc R U . . .
H4DB H 0.982610 0.452480 0.690784 0.917 Uiso 1 1 calc R U . . .
C5D C 1.063(3) 0.439(2) 0.6838(9) 0.80(4) Uiso 1 1 d D U . . .
H5DA H 1.076361 0.447920 0.692995 0.959 Uiso 1 1 calc R U . . .
H5DB H 1.077616 0.420911 0.683751 0.959 Uiso 1 1 calc R U . . .
C6D C 1.087(2) 0.454(2) 0.6710(9) 0.80(4) Uiso 1 1 d D U . . .
H6DA H 1.065329 0.470060 0.669515 0.960 Uiso 1 1 calc DR U . . .
H6DB H 1.081401 0.442414 0.662146 0.960 Uiso 1 1 calc R U . . .
C7D C 1.144(3) 0.4618(8) 0.6711(7) 0.84(4) Uiso 1 1 d DG U . . .
H7D1 H 1.163870 0.450921 0.663727 1.003 Uiso 1 1 calc R U . . .
H7D2 H 1.146680 0.480642 0.667867 1.003 Uiso 1 1 calc R U . . .
C8D C 1.172(2) 0.4594(8) 0.6853(7) 0.85(5) Uiso 1 1 d DG U . . .
N1D N 1.194(3) 0.4574(14) 0.6966(8) 0.95(6) Uiso 1 1 d DG U . . .
O4F O 0.7732(7) 0.3695(4) 0.73870(16) 0.279(7) Uani 1 1 d D U . . .
C2F C 0.7870(12) 0.3835(5) 0.7519(2) 0.309(11) Uani 1 1 d D U . . .
H2FA H 0.756481 0.394753 0.755178 0.371 Uiso 1 1 calc R U . . .
H2FB H 0.818372 0.395185 0.750143 0.371 Uiso 1 1 calc R U . . .
C3F C 0.8002(12) 0.3632(6) 0.7638(3) 0.307(11) Uani 1 1 d D U . . .
H3FA H 0.819558 0.348101 0.759186 0.368 Uiso 0.474(13) 1 calc R U P C 1
H3FB H 0.766384 0.356310 0.768072 0.368 Uiso 0.474(13) 1 calc R U P C 1
H3FC H 0.816409 0.372447 0.772371 0.368 Uiso 0.526(13) 1 calc R U P C 2
H3FD H 0.827027 0.350526 0.759818 0.368 Uiso 0.526(13) 1 calc R U P C 2
C4F C 0.834(3) 0.3751(10) 0.7760(6) 0.345(17) Uiso 0.474(13) 1 d D U P C 1
H4FA H 0.813294 0.388645 0.781402 0.414 Uiso 0.474(13) 1 calc R U P C 1
H4FB H 0.865990 0.384025 0.771544 0.414 Uiso 0.474(13) 1 calc R U P C 1
C5F C 0.854(3) 0.3537(11) 0.7869(6) 0.352(18) Uiso 0.474(13) 1 d D U P C 1
H5FA H 0.875613 0.340188 0.781671 0.423 Uiso 0.474(13) 1 calc R U P C 1
H5FB H 0.822408 0.344579 0.791459 0.423 Uiso 0.474(13) 1 calc R U P C 1
C6F C 0.8872(12) 0.3676(12) 0.7989(4) 0.359(18) Uiso 0.474(13) 1 d D U P C 1
H6FA H 0.918741 0.376180 0.794197 0.431 Uiso 0.474(13) 1 calc R U P C 1
H6FB H 0.865365 0.381709 0.803612 0.431 Uiso 0.474(13) 1 calc R U P C 1
C7F C 0.9064(18) 0.3482(11) 0.8107(4) 0.365(19) Uiso 0.474(13) 1 d D U P C 1
H7FA H 0.875095 0.340675 0.815998 0.438 Uiso 0.474(13) 1 calc R U P C 1
H7FB H 0.926185 0.333371 0.805965 0.438 Uiso 0.474(13) 1 calc R U P C 1
C8F C 0.9426(11) 0.3622(15) 0.8216(5) 0.365(19) Uiso 0.474(13) 1 d D U P C 1
N1F N 0.951(2) 0.3675(14) 0.8339(6) 0.36(2) Uiso 0.474(13) 1 d D U P C 1
O4G O 0.8302(9) 0.2757(6) 0.6941(3) 0.445(14) Uiso 1 1 d D U . . .
C2G C 0.8541(15) 0.2501(7) 0.6958(7) 0.67(3) Uiso 1 1 d D U . . .
H2GA H 0.839840 0.237493 0.688333 0.805 Uiso 1 1 calc R U . . .
H2GB H 0.846826 0.242795 0.705832 0.805 Uiso 1 1 calc R U . . .
C3G C 0.9142(17) 0.2545(12) 0.6936(11) 0.80(4) Uiso 1 1 d D U . . .
H3GA H 0.922087 0.252884 0.682857 0.965 Uiso 1 1 calc R U . . .
H3GB H 0.922772 0.273002 0.696546 0.965 Uiso 1 1 calc R U . . .
C4G C 0.952(2) 0.236(2) 0.7019(7) 0.90(4) Uiso 1 1 d D U . . .
H4GA H 0.929839 0.221772 0.706660 1.083 Uiso 1 1 calc R U . . .
H4GB H 0.969380 0.246099 0.709940 1.083 Uiso 1 1 calc R U . . .
C5G C 0.995(2) 0.2225(9) 0.6927(10) 0.95(4) Uiso 1 1 d D U . . .
H5GA H 0.990901 0.203018 0.693823 1.136 Uiso 1 1 calc R U . . .
H5GB H 0.987788 0.226714 0.682132 1.136 Uiso 1 1 calc R U . . .
C6G C 1.054(2) 0.2291(15) 0.6956(13) 0.88(4) Uiso 1 1 d D U . . .
H6GA H 1.057024 0.235534 0.705911 1.056 Uiso 1 1 calc R U . . .
H6GB H 1.064304 0.243916 0.688967 1.056 Uiso 1 1 calc R U . . .
N1G N 1.190(2) 0.2251(14) 0.6898(8) 0.61(3) Uiso 1 1 d D U . . .
C7G C 1.094(2) 0.2061(10) 0.6934(11) 0.79(4) Uiso 1 1 d D U . . .
H7GA H 1.090196 0.192929 0.701481 0.944 Uiso 1 1 calc R U . . .
H7GB H 1.087012 0.196973 0.683868 0.944 Uiso 1 1 calc R U . . .
C8G C 1.150(2) 0.2165(17) 0.6934(10) 0.75(4) Uiso 1 1 d D U . . .
O4U O 0.411(2) 0.5554(9) 0.7596(6) 0.291(15) Uiso 0.433(12) 1 d D U P D 1
C2U C 0.467(2) 0.5604(14) 0.7583(9) 0.36(2) Uiso 0.433(12) 1 d D U P D 1
H2UA H 0.478584 0.558300 0.747871 0.430 Uiso 0.433(12) 1 calc R U P D 1
H2UB H 0.487516 0.547466 0.764429 0.430 Uiso 0.433(12) 1 calc R U P D 1
C3U C 0.479(3) 0.5884(15) 0.7635(7) 0.44(3) Uiso 0.433(12) 1 d D U P D 1
H3UA H 0.457819 0.601123 0.757489 0.528 Uiso 0.433(12) 1 calc R U P D 1
H3UB H 0.517535 0.592331 0.761849 0.528 Uiso 0.433(12) 1 calc R U P D 1
C6U C 0.436(3) 0.6380(15) 0.7893(10) 0.45(3) Uiso 0.433(12) 1 d D U P D 1
H6UA H 0.431245 0.651086 0.781263 0.536 Uiso 0.433(12) 1 calc R U P D 1
H6UB H 0.403362 0.627033 0.790091 0.536 Uiso 0.433(12) 1 calc R U P D 1
C4U C 0.466(4) 0.5928(13) 0.7800(7) 0.385(15) Uiso 0.433(12) 1 d D U P D 1
H4UA H 0.426510 0.591288 0.781466 0.462 Uiso 0.433(12) 1 calc R U P D 1
H4UB H 0.483212 0.578643 0.785961 0.462 Uiso 0.433(12) 1 calc R U P D 1
C5U C 0.485(3) 0.6200(17) 0.7858(8) 0.390(17) Uiso 0.433(12) 1 d D U P D 1
H5UA H 0.507285 0.628728 0.778197 0.468 Uiso 0.433(12) 1 calc R U P D 1
H5UB H 0.506432 0.617523 0.794833 0.468 Uiso 0.433(12) 1 calc R U P D 1
C7U C 0.446(2) 0.653(2) 0.8040(9) 0.45(3) Uiso 0.433(12) 1 d D U P D 1
H7UA H 0.426110 0.669551 0.804317 0.539 Uiso 0.433(12) 1 calc R U P D 1
H7UB H 0.435142 0.641390 0.812526 0.539 Uiso 0.433(12) 1 calc R U P D 1
C8U C 0.5058(14) 0.6574(8) 0.8042(9) 0.45(3) Uiso 0.433(12) 1 d D U P D 1
N1U N 0.533(2) 0.6607(9) 0.7934(7) 0.46(3) Uiso 0.433(12) 1 d D U P D 1
N1I N 0.177(4) 0.603(3) 0.8116(10) 0.55(5) Uiso 0.523(10) 1 d D U P B 1
O4I O 0.1690(14) 0.5256(8) 0.7337(3) 0.355(15) Uiso 0.523(10) 1 d D U P B 1
C3I C 0.236(2) 0.5365(5) 0.7510(6) 0.318(17) Uiso 0.523(10) 1 d D U P B 1
H3IA H 0.262639 0.522143 0.750188 0.381 Uiso 0.523(10) 1 calc R U P B 1
H3IB H 0.237657 0.545479 0.741207 0.381 Uiso 0.523(10) 1 calc R U P B 1
C4I C 0.266(2) 0.5532(12) 0.7579(7) 0.33(3) Uiso 0.523(10) 1 d D U P B 1
H4IA H 0.295337 0.557144 0.750941 0.399 Uiso 0.523(10) 1 calc R U P B 1
H4IB H 0.282252 0.542565 0.766021 0.399 Uiso 0.523(10) 1 calc R U P B 1
C2I C 0.1916(14) 0.5209(9) 0.7477(4) 0.342(16) Uiso 0.523(10) 1 d D U P B 1
H2IA H 0.163720 0.523859 0.755313 0.411 Uiso 0.523(10) 1 calc R U P B 1
H2IB H 0.202508 0.501913 0.748238 0.411 Uiso 0.523(10) 1 calc R U P B 1
C5I C 0.253(4) 0.5790(13) 0.7648(9) 0.47(3) Uiso 0.523(10) 1 d D U P B 1
H5IA H 0.216297 0.584768 0.761935 0.566 Uiso 0.523(10) 1 calc R U P B 1
H5IB H 0.278762 0.592784 0.761535 0.566 Uiso 0.523(10) 1 calc R U P B 1
C6I C 0.256(5) 0.5755(18) 0.7820(9) 0.55(4) Uiso 0.523(10) 1 d D U P B 1
H6IA H 0.227787 0.562844 0.785076 0.654 Uiso 0.523(10) 1 calc R U P B 1
H6IB H 0.291206 0.567304 0.784438 0.654 Uiso 0.523(10) 1 calc R U P B 1
C8I C 0.201(4) 0.602(3) 0.8007(11) 0.54(3) Uiso 0.523(10) 1 d D U P B 1
C7I C 0.250(4) 0.6012(19) 0.7914(10) 0.53(3) Uiso 0.523(10) 1 d D U P B 1
H7IA H 0.281856 0.602936 0.797901 0.634 Uiso 0.523(10) 1 calc R U P B 1
H7IB H 0.249607 0.616716 0.784635 0.634 Uiso 0.523(10) 1 calc R U P B 1
O4J O 0.2608(9) 0.6293(5) 0.7179(3) 0.448(14) Uiso 1 1 d D U . . .
C2J C 0.2556(12) 0.6575(6) 0.7198(5) 0.58(3) Uiso 1 1 d D U . . .
H2JA H 0.257858 0.666464 0.709999 0.697 Uiso 0.480(16) 1 calc R U P E 1
H2JB H 0.285134 0.664314 0.726074 0.697 Uiso 0.480(16) 1 calc R U P E 1
H2JC H 0.265628 0.666767 0.710472 0.697 Uiso 0.520(16) 1 calc R U P E 2
H2JD H 0.279811 0.663764 0.727755 0.697 Uiso 0.520(16) 1 calc R U P E 2
C4J C 0.192(3) 0.650(2) 0.7416(7) 0.60(3) Uiso 0.480(16) 1 d D U P E 1
H4JA H 0.181485 0.631199 0.739710 0.716 Uiso 0.480(16) 1 calc R U P E 1
H4JB H 0.161472 0.658772 0.746646 0.716 Uiso 0.480(16) 1 calc R U P E 1
C5J C 0.240(4) 0.650(2) 0.7521(8) 0.59(4) Uiso 0.480(16) 1 d D U P E 1
H5JA H 0.250880 0.631376 0.754059 0.713 Uiso 0.480(16) 1 calc R U P E 1
H5JB H 0.270557 0.658938 0.747036 0.713 Uiso 0.480(16) 1 calc R U P E 1
C6J C 0.230(3) 0.664(3) 0.7668(10) 0.58(4) Uiso 0.480(16) 1 d D U P E 1
H6JA H 0.201613 0.654110 0.772273 0.698 Uiso 0.480(16) 1 calc R U P E 1
H6JB H 0.216187 0.682158 0.764833 0.698 Uiso 0.480(16) 1 calc R U P E 1
C7J C 0.281(3) 0.666(3) 0.7763(11) 0.58(5) Uiso 0.480(16) 1 d D U P E 1
H7JA H 0.293334 0.647393 0.778681 0.691 Uiso 0.480(16) 1 calc R U P E 1
H7JB H 0.309361 0.674815 0.770681 0.691 Uiso 0.480(16) 1 calc R U P E 1
C8J C 0.269(4) 0.680(3) 0.7900(11) 0.56(5) Uiso 0.480(16) 1 d D U P E 1
C3J C 0.202(2) 0.6637(12) 0.7269(8) 0.60(3) Uiso 0.480(16) 1 d D U P E 1
H3JA H 0.173283 0.658579 0.719944 0.718 Uiso 0.480(16) 1 calc R U P E 1
H3JB H 0.199781 0.683168 0.728468 0.718 Uiso 0.480(16) 1 calc R U P E 1
N1J N 0.248(3) 0.6942(18) 0.7983(8) 0.41(4) Uiso 0.480(16) 1 d D U P E 1
C2K C 0.0042(10) 0.5594(6) 0.5346(3) 0.313(11) Uani 1 1 d D U . . .
H2KA H -0.018333 0.543204 0.534126 0.375 Uiso 1 1 calc R U . . .
H2KB H 0.021938 0.562066 0.524871 0.375 Uiso 1 1 calc R U . . .
C3K C -0.0296(11) 0.5839(6) 0.5389(3) 0.331(12) Uani 1 1 d D U . . .
H3KA H -0.005750 0.599543 0.540170 0.398 Uiso 1 1 calc R U . . .
H3KB H -0.055308 0.587998 0.530803 0.398 Uiso 1 1 calc R U . . .
C4K C -0.0595(12) 0.5787(7) 0.5529(3) 0.333(13) Uani 1 1 d D U . . .
H4KA H -0.034276 0.579448 0.561401 0.400 Uiso 1 1 calc R U . . .
H4KB H -0.075194 0.560566 0.552589 0.400 Uiso 1 1 calc R U . . .
C5K C -0.1055(13) 0.5997(7) 0.5553(4) 0.336(13) Uani 1 1 d D U . . .
H5KA H -0.091630 0.617949 0.553698 0.403 Uiso 1 1 calc R U . . .
H5KB H -0.135183 0.596465 0.548174 0.403 Uiso 1 1 calc R U . . .
C6K C -0.1247(15) 0.5964(8) 0.5707(4) 0.362(14) Uani 1 1 d D U . . .
H6KA H -0.093375 0.596049 0.577502 0.435 Uiso 1 1 calc R U . . .
H6KB H -0.143606 0.579126 0.571648 0.435 Uiso 1 1 calc R U . . .
C7K C -0.1623(18) 0.6187(7) 0.5753(5) 0.417(17) Uani 1 1 d D U . . .
H7KA H -0.143176 0.631735 0.581676 0.501 Uiso 1 1 calc R U . . .
H7KB H -0.176183 0.628165 0.566481 0.501 Uiso 1 1 calc R U . . .
C8K C -0.2076(16) 0.6061(10) 0.5837(5) 0.458(19) Uani 1 1 d D U . . .
N1K N -0.223(2) 0.6028(12) 0.5958(5) 0.57(3) Uani 1 1 d D U . . .
O4K O 0.0430(6) 0.5575(4) 0.5462(2) 0.254(7) Uani 1 1 d D U . . .
O4M O -0.0458(10) 0.2975(6) 0.6590(3) 0.361(10) Uani 1 1 d D U . . .
C2M C -0.0891(13) 0.2960(9) 0.6483(3) 0.382(13) Uani 1 1 d D U . . .
H2MA H -0.081010 0.281319 0.641317 0.458 Uiso 0.737(11) 1 calc R U P F 1
H2MB H -0.089141 0.312771 0.642500 0.458 Uiso 0.737(11) 1 calc R U P F 1
H2MC H -0.117880 0.308005 0.651858 0.458 Uiso 0.263(11) 1 calc R U P F 2
H2MD H -0.103586 0.277673 0.648739 0.458 Uiso 0.263(11) 1 calc R U P F 2
C3M C -0.1436(12) 0.2918(10) 0.6543(5) 0.383(16) Uani 0.737(11) 1 d D U P F 1
H3MA H -0.167630 0.305295 0.649751 0.459 Uiso 0.737(11) 1 calc R U P F 1
H3MB H -0.142543 0.295460 0.665058 0.459 Uiso 0.737(11) 1 calc R U P F 1
C4M C -0.1688(19) 0.2650(10) 0.6521(6) 0.438(19) Uani 0.737(11) 1 d D U P F 1
H4MA H -0.182918 0.258729 0.661734 0.525 Uiso 0.737(11) 1 calc R U P F 1
H4MB H -0.140688 0.252352 0.648872 0.525 Uiso 0.737(11) 1 calc R U P F 1
C5M C -0.2142(12) 0.2646(10) 0.6408(5) 0.48(2) Uani 0.737(11) 1 d D U P F 1
H5MA H -0.199716 0.270357 0.631111 0.579 Uiso 0.737(11) 1 calc R U P F 1
H5MB H -0.241636 0.277754 0.643865 0.579 Uiso 0.737(11) 1 calc R U P F 1
C6M C -0.242(2) 0.2377(10) 0.6388(7) 0.50(2) Uani 0.737(11) 1 d D U P F 1
H6MA H -0.244872 0.229329 0.648695 0.601 Uiso 0.737(11) 1 calc R U P F 1
H6MB H -0.217353 0.226287 0.632831 0.601 Uiso 0.737(11) 1 calc R U P F 1
C7M C -0.2972(14) 0.2374(8) 0.6315(6) 0.49(2) Uani 0.737(11) 1 d D U P F 1
H7MA H -0.304390 0.219086 0.627835 0.586 Uiso 0.737(11) 1 calc R U P F 1
H7MB H -0.324484 0.241465 0.639123 0.586 Uiso 0.737(11) 1 calc R U P F 1
C8M C -0.305(3) 0.2561(14) 0.6189(7) 0.48(2) Uani 0.737(11) 1 d D U P F 1
N1M N -0.3256(17) 0.2735(11) 0.6128(4) 0.42(2) Uani 0.737(11) 1 d D U P F 1
O4N O -0.0494(7) 0.3516(4) 0.5959(2) 0.259(7) Uani 1 1 d D U . . .
N1N N -0.243(2) 0.3425(12) 0.5281(6) 0.59(3) Uani 1 1 d D U . . .
C2N C -0.0980(11) 0.3665(6) 0.5927(4) 0.339(12) Uani 1 1 d D U . . .
H2NA H -0.089435 0.383932 0.588129 0.407 Uiso 1 1 calc R U . . .
H2NB H -0.118890 0.369644 0.601905 0.407 Uiso 1 1 calc R U . . .
C3N C -0.1288(11) 0.3492(8) 0.5821(4) 0.392(14) Uani 1 1 d D U . . .
H3NA H -0.164860 0.357061 0.580610 0.470 Uiso 1 1 calc R U . . .
H3NB H -0.133803 0.331452 0.586722 0.470 Uiso 1 1 calc R U . . .
C4N C -0.1021(14) 0.3457(11) 0.5672(4) 0.457(17) Uani 1 1 d D U . . .
H4NA H -0.074740 0.331381 0.567748 0.549 Uiso 1 1 calc R U . . .
H4NB H -0.084142 0.362388 0.564185 0.549 Uiso 1 1 calc R U . . .
C5N C -0.1463(18) 0.3381(10) 0.5558(5) 0.489(18) Uani 1 1 d D U . . .
H5NA H -0.180763 0.335582 0.561067 0.586 Uiso 1 1 calc R U . . .
H5NB H -0.150912 0.353029 0.548714 0.586 Uiso 1 1 calc R U . . .
C6N C -0.133(2) 0.3132(11) 0.5473(6) 0.539(19) Uani 1 1 d D U . . .
H6NA H -0.126448 0.298467 0.554351 0.647 Uiso 1 1 calc R U . . .
H6NB H -0.100043 0.316079 0.541442 0.647 Uiso 1 1 calc R U . . .
C7N C -0.1791(19) 0.3058(9) 0.5370(5) 0.54(2) Uani 1 1 d D U . . .
H7NA H -0.164364 0.300948 0.527184 0.647 Uiso 1 1 calc R U . . .
H7NB H -0.197949 0.290009 0.541041 0.647 Uiso 1 1 calc R U . . .
C8N C -0.218(3) 0.3279(14) 0.5352(6) 0.56(2) Uani 1 1 d D U . . .
O4O O 0.5209(8) 0.1888(3) 0.5311(2) 0.258(6) Uani 1 1 d D U . . .
C2O C 0.4948(10) 0.1631(4) 0.5309(3) 0.274(6) Uani 1 1 d D U . . .
H2OA H 0.455496 0.165020 0.529578 0.329 Uiso 1 1 calc R U . . .
H2OB H 0.501823 0.153262 0.540217 0.329 Uiso 1 1 calc R U . . .
C3O C 0.5199(11) 0.1490(5) 0.5178(3) 0.314(7) Uiso 1 1 d D U . . .
H3OA H 0.554502 0.140915 0.520745 0.376 Uiso 1 1 calc R U . . .
H3OB H 0.527131 0.162060 0.509754 0.376 Uiso 1 1 calc DR U . . .
C4O C 0.4810(13) 0.1269(7) 0.5120(3) 0.410(10) Uiso 1 1 d D U . . .
H4OA H 0.477111 0.112847 0.519582 0.492 Uiso 1 1 calc R U . . .
H4OB H 0.445043 0.134729 0.510128 0.492 Uiso 1 1 calc R U . . .
C5O C 0.5029(19) 0.1146(8) 0.4975(4) 0.482(12) Uiso 1 1 d D U . . .
H5OA H 0.473581 0.113921 0.490076 0.578 Uiso 1 1 calc R U . . .
H5OB H 0.514469 0.096096 0.499482 0.578 Uiso 1 1 calc R U . . .
C6O C 0.5523(16) 0.1307(8) 0.4905(3) 0.532(14) Uiso 1 1 d D U . . .
H6OA H 0.572895 0.119100 0.483687 0.638 Uiso 1 1 calc R U . . .
H6OB H 0.576763 0.136833 0.498488 0.638 Uiso 1 1 calc DR U . . .
C7O C 0.528(2) 0.1556(8) 0.4818(3) 0.563(15) Uiso 1 1 d D U . . .
H7OA H 0.494500 0.161590 0.486657 0.676 Uiso 1 1 calc R U . . .
H7OB H 0.553959 0.170547 0.481977 0.676 Uiso 1 1 calc R U . . .
C8O C 0.516(3) 0.1480(13) 0.4659(6) 0.582(17) Uiso 1 1 d D U . . .
N1O N 0.534(3) 0.1291(13) 0.4585(7) 0.63(2) Uiso 1 1 d D U . . .
O4P O 0.7045(7) 0.2188(3) 0.5817(2) 0.266(7) Uani 1 1 d D U . . .
C2P C 0.7541(10) 0.2115(5) 0.5889(4) 0.318(12) Uani 1 1 d D U . . .
H2PA H 0.761160 0.223373 0.597459 0.382 Uiso 1 1 calc R U . . .
H2PB H 0.784544 0.212761 0.581915 0.382 Uiso 1 1 calc R U . . .
C3P C 0.7468(13) 0.1830(5) 0.5941(5) 0.385(14) Uani 1 1 d D U . . .
H3PA H 0.744523 0.170868 0.585478 0.462 Uiso 1 1 calc R U . . .
H3PB H 0.713170 0.181320 0.599907 0.462 Uiso 1 1 calc R U . . .
C4P C 0.7951(14) 0.1753(7) 0.6038(5) 0.435(16) Uani 1 1 d D U . . .
H4PA H 0.825805 0.171015 0.597283 0.522 Uiso 1 1 calc R U . . .
H4PB H 0.805380 0.190974 0.609883 0.522 Uiso 1 1 calc R U . . .
C5P C 0.7851(16) 0.1519(9) 0.6141(6) 0.510(18) Uani 1 1 d D U . . .
H5PA H 0.765624 0.138339 0.608196 0.612 Uiso 1 1 calc R U . . .
H5PB H 0.759786 0.158191 0.621803 0.612 Uiso 1 1 calc R U . . .
C6P C 0.8303(18) 0.1374(9) 0.6221(6) 0.540(19) Uani 1 1 d D U . . .
H6PA H 0.861721 0.136456 0.615409 0.648 Uiso 1 1 calc R U . . .
H6PB H 0.840946 0.148130 0.630846 0.648 Uiso 1 1 calc R U . . .
C7P C 0.817(2) 0.1094(8) 0.6273(6) 0.56(2) Uani 1 1 d D U . . .
H7PA H 0.778620 0.108882 0.630189 0.673 Uiso 1 1 calc R U . . .
H7PB H 0.821718 0.097055 0.618851 0.673 Uiso 1 1 calc R U . . .
C8P C 0.850(3) 0.0995(11) 0.6400(6) 0.58(2) Uani 1 1 d D U . . .
N1P N 0.869(2) 0.0879(9) 0.6498(5) 0.56(3) Uani 1 1 d D U . . .
O4Q O 0.7044(8) 0.2739(4) 0.5086(2) 0.315(9) Uani 1 1 d D U . . .
C2Q C 0.7361(8) 0.2596(7) 0.5201(4) 0.341(15) Uiso 1 1 d D U . . .
H2QA H 0.719776 0.242037 0.522347 0.410 Uiso 1 1 calc R U . . .
H2QB H 0.737710 0.270135 0.529398 0.410 Uiso 1 1 calc R U . . .
C3Q C 0.7921(12) 0.2562(8) 0.5135(4) 0.42(2) Uiso 1 1 d D U . . .
H3QA H 0.789033 0.246363 0.503987 0.509 Uiso 1 1 calc R U . . .
H3QB H 0.807194 0.274002 0.511255 0.509 Uiso 1 1 calc R U . . .
C4Q C 0.830(2) 0.2417(11) 0.5234(7) 0.56(3) Uiso 1 1 d D U . . .
H4QA H 0.834456 0.223753 0.519003 0.678 Uiso 1 1 calc R U . . .
H4QB H 0.810191 0.238960 0.532867 0.678 Uiso 1 1 calc R U . . .
C5Q C 0.885(2) 0.2511(9) 0.5276(6) 0.73(3) Uiso 1 1 d D U . . .
H5QA H 0.907644 0.235267 0.529940 0.879 Uiso 1 1 calc R U . . .
H5QB H 0.882532 0.261783 0.536826 0.879 Uiso 1 1 calc R U . . .
C6Q C 0.9148(13) 0.2678(14) 0.5159(7) 0.82(3) Uiso 1 1 d D U . . .
H6QA H 0.919658 0.256135 0.507111 0.983 Uiso 1 1 calc R U . . .
H6QB H 0.889639 0.282076 0.512811 0.983 Uiso 1 1 calc R U . . .
C7Q C 0.967(2) 0.2808(10) 0.5185(9) 0.82(3) Uiso 1 1 d D U . . .
H7QA H 0.977914 0.278348 0.529017 0.986 Uiso 1 1 calc R U . . .
H7QB H 0.964230 0.300177 0.516582 0.986 Uiso 1 1 calc R U . . .
C8Q C 1.009(3) 0.269(3) 0.5085(13) 0.82(3) Uiso 1 1 d D U . . .
N1Q N 1.053(3) 0.268(2) 0.5049(12) 0.83(3) Uiso 1 1 d D U . . .
O4R O 0.2470(5) 0.6326(2) 0.52868(14) 0.186(4) Uani 1 1 d D U . . .
C2R C 0.2690(9) 0.6555(5) 0.5208(3) 0.296(11) Uani 1 1 d D U . . .
H2RA H 0.302641 0.650605 0.515630 0.355 Uiso 1 1 calc R U . . .
H2RB H 0.276669 0.670226 0.527800 0.355 Uiso 1 1 calc R U . . .
C3R C 0.2250(13) 0.6637(6) 0.5096(3) 0.360(13) Uani 1 1 d D U . . .
H3RA H 0.240277 0.675851 0.502040 0.432 Uiso 1 1 calc R U . . .
H3RB H 0.210966 0.647689 0.504423 0.432 Uiso 1 1 calc R U . . .
C4R C 0.1807(13) 0.6772(7) 0.5177(5) 0.408(15) Uani 1 1 d D U . . .
H4RA H 0.174142 0.666738 0.526797 0.490 Uiso 1 1 calc R U . . .
H4RB H 0.148103 0.675443 0.511470 0.490 Uiso 1 1 calc R U . . .
C5R C 0.1842(15) 0.7064(8) 0.5224(6) 0.444(16) Uani 1 1 d D U . . .
H5RA H 0.207774 0.716104 0.515339 0.533 Uiso 1 1 calc R U . . .
H5RB H 0.200795 0.707517 0.532321 0.533 Uiso 1 1 calc R U . . .
C6R C 0.1281(17) 0.7202(8) 0.5228(6) 0.445(17) Uani 1 1 d D U . . .
H6RA H 0.114505 0.720614 0.512440 0.534 Uiso 1 1 calc R U . . .
H6RB H 0.103757 0.708342 0.528412 0.534 Uiso 1 1 calc R U . . .
C7R C 0.121(2) 0.7477(10) 0.5290(6) 0.474(18) Uani 1 1 d D U . . .
H7RA H 0.116183 0.746231 0.539811 0.568 Uiso 1 1 calc R U . . .
H7RB H 0.155042 0.757705 0.527264 0.568 Uiso 1 1 calc R U . . .
C8R C 0.077(3) 0.7632(11) 0.5228(6) 0.48(2) Uani 1 1 d D U . . .
N1R N 0.046(3) 0.7669(13) 0.5135(7) 0.60(3) Uani 1 1 d D U . . .
O4T O 0.1853(5) 0.6218(2) 0.60484(13) 0.181(4) Uani 1 1 d D U . . .
C2T C 0.1524(8) 0.6332(3) 0.6164(2) 0.218(7) Uani 1 1 d D U . . .
H2TA H 0.160476 0.624659 0.626006 0.262 Uiso 1 1 calc R U . . .
H2TB H 0.113895 0.630509 0.614106 0.262 Uiso 1 1 calc R U . . .
C3T C 0.1650(11) 0.6625(4) 0.6171(3) 0.255(9) Uani 1 1 d D U . . .
H3TA H 0.141964 0.670554 0.624814 0.306 Uiso 1 1 calc R U . . .
H3TB H 0.154411 0.670567 0.607485 0.306 Uiso 1 1 calc R U . . .
C4T C 0.2226(12) 0.6707(5) 0.6202(4) 0.320(12) Uani 1 1 d D U . . .
H4TA H 0.245469 0.665404 0.611730 0.384 Uiso 1 1 calc R U . . .
H4TB H 0.235562 0.660957 0.629078 0.384 Uiso 1 1 calc R U . . .
C5T C 0.2290(14) 0.7007(6) 0.6229(5) 0.390(14) Uani 1 1 d D U . . .
H5TA H 0.196945 0.709912 0.618852 0.468 Uiso 1 1 calc R U . . .
H5TB H 0.229772 0.703964 0.633706 0.468 Uiso 1 1 calc R U . . .
C6T C 0.2781(16) 0.7128(7) 0.6161(5) 0.452(17) Uani 1 1 d D U . . .
H6TA H 0.277511 0.709278 0.605308 0.542 Uiso 1 1 calc R U . . .
H6TB H 0.276317 0.732390 0.617460 0.542 Uiso 1 1 calc R U . . .
C7T C 0.3302(16) 0.7033(8) 0.6221(6) 0.478(18) Uani 1 1 d D U . . .
H7TA H 0.355993 0.700156 0.613946 0.574 Uiso 1 1 calc R U . . .
H7TB H 0.325064 0.686402 0.627592 0.574 Uiso 1 1 calc R U . . .
C8T C 0.3511(19) 0.7247(13) 0.6324(7) 0.51(2) Uani 1 1 d D U . . .
N1T N 0.389(2) 0.7337(11) 0.6381(7) 0.57(3) Uani 1 1 d D U . . .
O4Z O 0.0443(6) 0.2351(3) 0.60117(16) 0.199(5) Uani 1 1 d D U . . .
N1Z N 0.0144(17) 0.1220(8) 0.6660(4) 0.390(18) Uani 1 1 d D U . . .
C2Z C 0.0353(9) 0.2139(4) 0.5905(2) 0.217(7) Uani 1 1 d D U . . .
H2ZA H 0.069558 0.204972 0.588070 0.261 Uiso 1 1 calc R U . . .
H2ZB H 0.019719 0.221263 0.581268 0.261 Uiso 1 1 calc R U . . .
C3Z C -0.0034(9) 0.1944(4) 0.5976(3) 0.238(8) Uani 1 1 d D U . . .
H3ZA H -0.013118 0.180323 0.590347 0.285 Uiso 1 1 calc R U . . .
H3ZB H -0.036666 0.203705 0.600603 0.285 Uiso 1 1 calc R U . . .
C4Z C 0.0240(10) 0.1817(4) 0.6113(2) 0.247(9) Uani 1 1 d D U . . .
H4ZA H 0.058621 0.173525 0.608389 0.296 Uiso 1 1 calc R U . . .
H4ZB H 0.031446 0.195606 0.618822 0.296 Uiso 1 1 calc R U . . .
C5Z C -0.0126(11) 0.1603(4) 0.6181(3) 0.268(10) Uani 1 1 d D U . . .
H5ZA H -0.049134 0.167818 0.619270 0.321 Uiso 1 1 calc R U . . .
H5ZB H -0.015144 0.145147 0.611081 0.321 Uiso 1 1 calc R U . . .
C6Z C 0.0067(13) 0.1500(5) 0.6331(3) 0.298(11) Uani 1 1 d D U . . .
H6ZA H 0.040530 0.139945 0.631538 0.357 Uiso 1 1 calc R U . . .
H6ZB H 0.014955 0.165393 0.639494 0.357 Uiso 1 1 calc R U . . .
C7Z C -0.0317(13) 0.1326(6) 0.6408(3) 0.314(12) Uani 1 1 d D U . . .
H7ZA H -0.041883 0.117376 0.634458 0.377 Uiso 1 1 calc R U . . .
H7ZB H -0.064536 0.142697 0.643429 0.377 Uiso 1 1 calc R U . . .
C8Z C -0.0041(18) 0.1233(8) 0.6543(4) 0.329(14) Uani 1 1 d D U . . .
O4X O 0.1653(15) 0.4992(8) 0.7264(4) 0.364(19) Uiso 0.477(10) 1 d D U P B 2
C12X C 0.1887(16) 0.5269(9) 0.6895(4) 0.300(18) Uiso 0.477(10) 1 d D U P B 2
H12X H 0.171804 0.532351 0.680538 0.360 Uiso 0.477(10) 1 calc R U P B 2
C13X C 0.2435(15) 0.5280(8) 0.6908(4) 0.237(13) Uiso 0.477(10) 1 d D U P B 2
C11X C 0.1581(10) 0.5178(8) 0.7014(5) 0.31(2) Uiso 0.477(10) 1 d D U P B 2
H11X H 0.120015 0.516720 0.700920 0.369 Uiso 0.477(10) 1 calc R U P B 2
C10X C 0.1864(12) 0.5103(6) 0.7139(4) 0.307(17) Uiso 0.477(10) 1 d D U P B 2
C9X C 0.2417(12) 0.5128(5) 0.7143(4) 0.272(17) Uiso 0.477(10) 1 d D U P B 2
H9X H 0.259700 0.508186 0.723230 0.327 Uiso 0.477(10) 1 calc R U P B 2
N2X N 0.2714(7) 0.5213(6) 0.7029(4) 0.193(12) Uiso 0.477(10) 1 d D U P B 2
C3X C 0.099(3) 0.4891(12) 0.7446(6) 0.42(3) Uiso 0.477(10) 1 d D U P B 2
H3XA H 0.120724 0.473404 0.747705 0.508 Uiso 0.477(10) 1 calc R U P B 2
H3XB H 0.061034 0.484328 0.745741 0.508 Uiso 0.477(10) 1 calc R U P B 2
C4X C 0.112(3) 0.5120(16) 0.7555(6) 0.39(3) Uiso 0.477(10) 1 d D U P B 2
H4XA H 0.146603 0.508508 0.760402 0.467 Uiso 0.477(10) 1 calc R U P B 2
H4XB H 0.114953 0.528853 0.749886 0.467 Uiso 0.477(10) 1 calc R U P B 2
C2X C 0.1100(16) 0.4939(13) 0.7284(5) 0.41(3) Uiso 0.477(10) 1 d D U P B 2
H2XA H 0.099652 0.477965 0.722533 0.489 Uiso 0.477(10) 1 calc R U P B 2
H2XB H 0.088411 0.509191 0.724820 0.489 Uiso 0.477(10) 1 calc R U P B 2
C5X C 0.068(2) 0.5150(16) 0.7673(7) 0.41(3) Uiso 0.477(10) 1 d D U P B 2
H5XA H 0.042302 0.528548 0.763732 0.487 Uiso 0.477(10) 1 calc R U P B 2
H5XB H 0.048429 0.497852 0.767873 0.487 Uiso 0.477(10) 1 calc R U P B 2
C6X C 0.084(3) 0.5225(15) 0.7827(7) 0.38(3) Uiso 0.477(10) 1 d D U P B 2
H6XA H 0.067961 0.539932 0.784913 0.452 Uiso 0.477(10) 1 calc R U P B 2
H6XB H 0.123902 0.525138 0.782606 0.452 Uiso 0.477(10) 1 calc R U P B 2
C8X C 0.025(4) 0.515(2) 0.8039(10) 0.43(4) Uiso 0.477(10) 1 d D U P B 2
C7X C 0.071(4) 0.5038(15) 0.7954(8) 0.41(3) Uiso 0.477(10) 1 d D U P B 2
H7XA H 0.062064 0.485889 0.791519 0.496 Uiso 0.477(10) 1 calc R U P B 2
H7XB H 0.102871 0.501931 0.802015 0.496 Uiso 0.477(10) 1 calc R U P B 2
N1X N -0.009(4) 0.5293(19) 0.8068(11) 0.49(5) Uiso 0.477(10) 1 d D U P B 2
O4H O 0.420(2) 0.5495(11) 0.7612(6) 0.328(12) Uiso 0.567(12) 1 d D U P D 2
C2H C 0.439(2) 0.5448(10) 0.7760(7) 0.343(12) Uiso 0.567(12) 1 d D U P D 2
H2HA H 0.476901 0.538871 0.775693 0.411 Uiso 0.567(12) 1 calc R U P D 2
H2HB H 0.417422 0.530596 0.780744 0.411 Uiso 0.567(12) 1 calc R U P D 2
C3H C 0.435(2) 0.5700(13) 0.7850(6) 0.373(13) Uiso 0.567(12) 1 d D U P D 2
H3HA H 0.441249 0.585446 0.778408 0.448 Uiso 0.567(12) 1 calc R U P D 2
H3HB H 0.463494 0.569978 0.792623 0.448 Uiso 0.567(12) 1 calc R U P D 2
C4H C 0.381(2) 0.5739(14) 0.7927(7) 0.402(14) Uiso 0.567(12) 1 d D U P D 2
H4HA H 0.368307 0.556276 0.796135 0.482 Uiso 0.567(12) 1 calc R U P D 2
H4HB H 0.355092 0.580647 0.785346 0.482 Uiso 0.567(12) 1 calc R U P D 2
C5H C 0.382(2) 0.5929(14) 0.8059(7) 0.427(16) Uiso 0.567(12) 1 d D U P D 2
H5HA H 0.416553 0.590545 0.811352 0.512 Uiso 0.567(12) 1 calc R U P D 2
H5HB H 0.380902 0.611459 0.802245 0.512 Uiso 0.567(12) 1 calc R U P D 2
N1H N 0.247(4) 0.6394(14) 0.8075(9) 0.49(2) Uiso 0.567(12) 1 d D U P D 2
C8H C 0.261(4) 0.6186(16) 0.8115(8) 0.474(19) Uiso 0.567(12) 1 d D U P D 2
C7H C 0.282(2) 0.5912(13) 0.8087(8) 0.463(18) Uiso 0.567(12) 1 d D U P D 2
H7HA H 0.285783 0.588200 0.797899 0.556 Uiso 0.567(12) 1 calc R U P D 2
H7HB H 0.255943 0.577874 0.812591 0.556 Uiso 0.567(12) 1 calc R U P D 2
C6H C 0.336(3) 0.5880(15) 0.8163(6) 0.447(17) Uiso 0.567(12) 1 d D U P D 2
H6HA H 0.337870 0.600689 0.824727 0.536 Uiso 0.567(12) 1 calc R U P D 2
H6HB H 0.338413 0.569741 0.820445 0.536 Uiso 0.567(12) 1 calc R U P D 2
C4V C 0.7503(18) 0.3478(12) 0.7689(6) 0.315(16) Uiso 0.526(13) 1 d D U P C 2
H4VA H 0.720252 0.360442 0.770321 0.378 Uiso 0.526(13) 1 calc R U P C 2
H4VB H 0.739718 0.335039 0.761055 0.378 Uiso 0.526(13) 1 calc R U P C 2
C6V C 0.7086(19) 0.3181(13) 0.7890(6) 0.325(16) Uiso 0.526(13) 1 d D U P C 2
H6VA H 0.697033 0.304677 0.781614 0.390 Uiso 0.526(13) 1 calc R U P C 2
H6VB H 0.679116 0.331192 0.790223 0.390 Uiso 0.526(13) 1 calc R U P C 2
C5V C 0.7595(19) 0.3324(12) 0.7834(6) 0.321(15) Uiso 0.526(13) 1 d D U P C 2
H5VA H 0.772005 0.345041 0.791119 0.385 Uiso 0.526(13) 1 calc R U P C 2
H5VB H 0.788283 0.319110 0.781834 0.385 Uiso 0.526(13) 1 calc R U P C 2
C7V C 0.7206(19) 0.3042(13) 0.8042(6) 0.327(16) Uiso 0.526(13) 1 d D U P C 2
H7VA H 0.744717 0.288729 0.802678 0.393 Uiso 0.526(13) 1 calc R U P C 2
H7VB H 0.738480 0.316811 0.811031 0.393 Uiso 0.526(13) 1 calc R U P C 2
C8V C 0.669(2) 0.2951(14) 0.8107(7) 0.326(17) Uiso 0.526(13) 1 d D U P C 2
N1V N 0.6339(18) 0.2846(11) 0.8165(6) 0.305(19) Uiso 0.526(13) 1 d D U P C 2
C3W C 0.1976(15) 0.6639(15) 0.7237(9) 0.60(3) Uiso 0.520(16) 1 d D U P E 2
H3WA H 0.189354 0.655338 0.733358 0.720 Uiso 0.520(16) 1 calc R U P E 2
H3WB H 0.194462 0.683380 0.725145 0.720 Uiso 0.520(16) 1 calc R U P E 2
N1W N 0.158(3) 0.7368(17) 0.7308(11) 0.45(4) Uiso 0.520(16) 1 d D U P E 2
C7W C 0.074(3) 0.7087(17) 0.7237(11) 0.52(4) Uiso 0.520(16) 1 d D U P E 2
H7WA H 0.046090 0.722272 0.721475 0.628 Uiso 0.520(16) 1 calc R U P E 2
H7WB H 0.061601 0.698485 0.732505 0.628 Uiso 0.520(16) 1 calc R U P E 2
C8W C 0.125(4) 0.722(2) 0.7272(15) 0.54(5) Uiso 0.520(16) 1 d D U P E 2
C6W C 0.080(4) 0.6898(16) 0.7105(9) 0.53(4) Uiso 0.520(16) 1 d D U P E 2
H6WA H 0.044648 0.688156 0.705316 0.637 Uiso 0.520(16) 1 calc R U P E 2
H6WB H 0.106199 0.697038 0.703425 0.637 Uiso 0.520(16) 1 calc R U P E 2
C4W C 0.155(2) 0.655(2) 0.7126(10) 0.58(3) Uiso 0.520(16) 1 d D U P E 2
H4WA H 0.164920 0.662999 0.702827 0.700 Uiso 0.520(16) 1 calc R U P E 2
H4WB H 0.157493 0.635606 0.711551 0.700 Uiso 0.520(16) 1 calc R U P E 2
C5W C 0.0977(19) 0.6626(15) 0.7160(10) 0.56(4) Uiso 0.520(16) 1 d D U P E 2
H5WA H 0.092724 0.662001 0.726909 0.673 Uiso 0.520(16) 1 calc R U P E 2
H5WB H 0.073920 0.648919 0.711636 0.673 Uiso 0.520(16) 1 calc R U P E 2
C7Y C -0.103(4) 0.270(2) 0.5820(9) 0.294(12) Uiso 0.263(11) 1 d D U P F 2
H7YA H -0.137454 0.269018 0.587504 0.353 Uiso 0.263(11) 1 calc R U P F 2
H7YB H -0.102269 0.287696 0.576943 0.353 Uiso 0.263(11) 1 calc R U P F 2
C6Y C -0.057(3) 0.2692(12) 0.5931(3) 0.299(11) Uiso 0.263(11) 1 d D U P F 2
H6YA H -0.055326 0.250809 0.597000 0.359 Uiso 0.263(11) 1 calc R U P F 2
H6YB H -0.023511 0.272467 0.587581 0.359 Uiso 0.263(11) 1 calc R U P F 2
C3Y C -0.0803(13) 0.3023(13) 0.6323(4) 0.316(14) Uiso 0.263(11) 1 d D U P F 2
H3YA H -0.057658 0.318536 0.631827 0.379 Uiso 0.263(11) 1 calc R U P F 2
H3YB H -0.115588 0.306999 0.627988 0.379 Uiso 0.263(11) 1 calc R U P F 2
C4Y C -0.055(4) 0.2814(18) 0.6224(5) 0.304(12) Uiso 0.263(11) 1 d D U P F 2
H4YA H -0.016499 0.279340 0.625245 0.365 Uiso 0.263(11) 1 calc R U P F 2
H4YB H -0.072713 0.264115 0.624143 0.365 Uiso 0.263(11) 1 calc R U P F 2
C5Y C -0.057(3) 0.2875(13) 0.6061(5) 0.297(11) Uiso 0.263(11) 1 d D U P F 2
H5YA H -0.090026 0.298392 0.604929 0.356 Uiso 0.263(11) 1 calc R U P F 2
H5YB H -0.026697 0.299737 0.604335 0.356 Uiso 0.263(11) 1 calc R U P F 2
N1Y N -0.112(4) 0.2378(15) 0.5601(6) 0.29(2) Uiso 0.263(11) 1 d D U P F 2
C8Y C -0.102(4) 0.2490(19) 0.5708(10) 0.294(15) Uiso 0.263(11) 1 d D U P F 2
S1A S 0.5053(2) 0.56629(8) 0.54495(5) 0.1374(14) Uani 1 1 d D U . G 1
C1A C 0.5241(7) 0.6034(3) 0.54365(18) 0.170(4) Uani 1 1 d D U . G 1
F1A F 0.5139(5) 0.6135(2) 0.55692(12) 0.197(4) Uani 1 1 d D U . G 1
F2A F 0.5738(6) 0.6046(2) 0.53942(19) 0.266(6) Uani 1 1 d D U . G 1
F3A F 0.4944(6) 0.61356(19) 0.53375(12) 0.221(4) Uani 1 1 d D U . G 1
O1A O 0.5187(4) 0.55574(18) 0.53071(10) 0.137(3) Uani 1 1 d D U . G 1
O2A O 0.5371(7) 0.5557(3) 0.55625(12) 0.226(6) Uani 1 1 d D U . G 1
O3A O 0.4497(5) 0.5674(2) 0.54810(15) 0.187(4) Uani 1 1 d D U . G 1
S1B S 0.5611(4) 0.45317(17) 0.71696(6) 0.222(3) Uani 1 1 d D U . H -3
C1B C 0.5424(9) 0.4202(4) 0.72911(19) 0.248(7) Uani 1 1 d D U . H -3
F1B F 0.5770(7) 0.4021(3) 0.72561(16) 0.285(6) Uani 1 1 d D U . H -3
F2B F 0.5419(7) 0.4284(3) 0.74304(10) 0.295(7) Uani 1 1 d D U . H -3
F3B F 0.4939(7) 0.4140(3) 0.72505(11) 0.271(6) Uani 1 1 d D U . H -3
O1B O 0.6119(6) 0.4595(4) 0.72231(17) 0.247(7) Uani 1 1 d D U . H -3
O2B O 0.5185(7) 0.4721(4) 0.71958(15) 0.239(6) Uani 1 1 d D U . H -3
O3B O 0.5571(7) 0.4396(3) 0.70254(12) 0.262(7) Uani 1 1 d D U . H -3
S1C S 0.3983(3) 0.12233(14) 0.56370(12) 0.233(4) Uani 0.914(10) 1 d D U P I 4
C1C C 0.3498(8) 0.1523(4) 0.5665(2) 0.231(10) Uiso 0.914(10) 1 d D U P I 4
F1C F 0.3006(6) 0.1433(3) 0.56781(17) 0.241(6) Uiso 0.914(10) 1 d D U P I 4
F2C F 0.3676(7) 0.1672(4) 0.5770(2) 0.282(8) Uiso 0.914(10) 1 d D U P I 4
F3C F 0.3495(6) 0.1651(3) 0.55375(17) 0.243(6) Uiso 0.914(10) 1 d D U P I 4
O1C O 0.3735(10) 0.1140(5) 0.5483(2) 0.343(14) Uiso 0.914(10) 1 d D U P I 4
O2C O 0.3821(9) 0.1012(4) 0.5719(2) 0.307(11) Uiso 0.914(10) 1 d D U P I 4
O3C O 0.4477(6) 0.1329(3) 0.56087(18) 0.212(6) Uiso 0.914(10) 1 d D U P I 4
C1D C 0.4723(10) 0.6866(5) 0.5389(3) 0.253(15) Uiso 0.519(16) 1 d D U P J 1
S1D S 0.4129(7) 0.7131(2) 0.54242(15) 0.171(6) Uani 0.519(16) 1 d D U P J 1
O3D O 0.4297(15) 0.7357(5) 0.5336(4) 0.243(15) Uiso 0.519(16) 1 d D U P J 1
O1D O 0.3726(11) 0.6965(6) 0.5342(3) 0.251(14) Uiso 0.519(16) 1 d D U P J 1
O2D O 0.3941(10) 0.7128(5) 0.5563(2) 0.160(9) Uiso 0.519(16) 1 d D U P J 1
F3D F 0.5124(11) 0.6936(8) 0.5469(3) 0.298(16) Uiso 0.519(16) 1 d D U P J 1
F1D F 0.4787(11) 0.6875(5) 0.5243(2) 0.197(11) Uiso 0.519(16) 1 d D U P J 1
F2D F 0.4505(13) 0.6637(5) 0.5434(3) 0.239(11) Uiso 0.519(16) 1 d D U P J 1
S1DD S 0.4363(12) 0.7208(5) 0.5420(3) 0.245(11) Uani 0.371(16) 1 d D U P K 2
F2DD F 0.4202(13) 0.6701(6) 0.5332(4) 0.224(14) Uiso 0.371(16) 1 d D U P K 2
F1DD F 0.4889(13) 0.6760(6) 0.5483(3) 0.186(11) Uiso 0.371(16) 1 d D U P K 2
F3DD F 0.4999(16) 0.6867(9) 0.5257(4) 0.27(2) Uiso 0.371(16) 1 d D U P K 2
O3DD O 0.4779(16) 0.7395(6) 0.5395(5) 0.228(17) Uiso 0.371(16) 1 d D U P K 2
C1DD C 0.4637(12) 0.6846(5) 0.5362(3) 0.220(15) Uiso 0.371(16) 1 d D U P K 2
O2DD O 0.3945(16) 0.7244(10) 0.5305(4) 0.253(19) Uiso 0.371(16) 1 d D U P K 2
O1DD O 0.4229(18) 0.7176(7) 0.5565(3) 0.186(14) Uiso 0.371(16) 1 d D U P K 2
S1E S 0.8673(3) 0.5215(2) 0.51766(10) 0.224(4) Uani 0.849(10) 1 d D U P L 6
C1E C 0.9263(10) 0.4950(5) 0.5118(3) 0.43(3) Uiso 0.849(10) 1 d D U P L 6
F1E F 0.9616(9) 0.5000(5) 0.5224(3) 0.365(12) Uiso 0.849(10) 1 d D U P L 6
F2E F 0.8965(10) 0.4739(5) 0.5128(3) 0.374(13) Uiso 0.849(10) 1 d D U P L 6
F3E F 0.9422(10) 0.5046(5) 0.4991(3) 0.382(13) Uiso 0.849(10) 1 d D U P L 6
O1E O 0.8527(7) 0.5145(4) 0.5318(2) 0.224(7) Uiso 0.849(10) 1 d D U P L 6
O2E O 0.9039(8) 0.5461(4) 0.5170(2) 0.250(8) Uiso 0.849(10) 1 d D U P L 6
O3E O 0.8320(7) 0.5208(3) 0.50555(19) 0.215(7) Uiso 0.849(10) 1 d D U P L 6
S1F S 0.3222(6) 0.2552(3) 0.57877(16) 0.149(5) Uani 0.553(13) 1 d D U P M 1
C1F C 0.2668(9) 0.2292(5) 0.5722(3) 0.195(11) Uiso 0.553(13) 1 d D U P M 1
F1F F 0.2370(9) 0.2408(5) 0.5621(3) 0.232(10) Uiso 0.553(13) 1 d D U P M 1
F2F F 0.2958(11) 0.2118(5) 0.5652(4) 0.277(14) Uiso 0.553(13) 1 d D U P M 1
F3F F 0.2379(10) 0.2248(5) 0.5838(3) 0.234(12) Uiso 0.553(13) 1 d D U P M 1
O1F O 0.2871(8) 0.2773(4) 0.5827(3) 0.142(8) Uiso 0.553(13) 1 d D U P M 1
O2F O 0.3517(10) 0.2603(5) 0.5651(3) 0.176(10) Uiso 0.553(13) 1 d D U P M 1
O3F O 0.3543(8) 0.2423(5) 0.5892(2) 0.187(9) Uiso 0.553(13) 1 d D U P M 1
S1FF S 0.3100(9) 0.2622(4) 0.5749(3) 0.158(8) Uani 0.381(12) 1 d D U P N 2
C1FF C 0.2967(11) 0.2270(4) 0.5841(3) 0.148(11) Uiso 0.381(12) 1 d D U P N 2
F1FF F 0.3370(13) 0.2219(8) 0.5932(4) 0.279(18) Uiso 0.381(12) 1 d D U P N 2
F3FF F 0.2952(9) 0.2074(4) 0.5747(3) 0.157(9) Uiso 0.381(12) 1 d D U P N 2
O3FF O 0.2709(14) 0.2665(8) 0.5644(4) 0.237(16) Uiso 0.381(12) 1 d D U P N 2
O2FF O 0.3670(11) 0.2595(7) 0.5706(4) 0.174(14) Uiso 0.381(12) 1 d D U P N 2
F2FF F 0.2510(11) 0.2279(6) 0.5912(3) 0.183(11) Uiso 0.381(12) 1 d D U P N 2
O1FF O 0.3097(13) 0.2800(5) 0.5873(3) 0.143(11) Uiso 0.381(12) 1 d D U P N 2
S1H S 0.7369(9) 0.3660(5) 0.5976(3) 0.382(11) Uani 0.606(15) 1 d D U P O 1
C1H C 0.6710(10) 0.3888(5) 0.5923(3) 0.263(18) Uiso 0.606(15) 1 d D U P O 1
F1H F 0.6838(13) 0.3941(6) 0.5784(3) 0.340(16) Uiso 0.606(15) 1 d D U P O 1
F2H F 0.6703(9) 0.4097(4) 0.6012(2) 0.229(9) Uiso 0.606(15) 1 d D U P O 1
F3H F 0.6278(11) 0.3747(7) 0.5922(4) 0.313(14) Uiso 0.606(15) 1 d D U P O 1
O1H O 0.7361(16) 0.3489(7) 0.5854(5) 0.38(2) Uiso 0.606(15) 1 d D U P O 1
O2H O 0.7771(11) 0.3903(6) 0.5946(4) 0.259(13) Uiso 0.606(15) 1 d D U P O 1
O3H O 0.7244(19) 0.3624(10) 0.6123(4) 0.42(2) Uiso 0.606(15) 1 d D U P O 1
S1HH S 0.7452(12) 0.3768(7) 0.6011(5) 0.372(14) Uani 0.329(15) 1 d D U P P 2
F2HH F 0.653(2) 0.3616(13) 0.6164(5) 0.40(3) Uiso 0.329(15) 1 d D U P P 2
C1HH C 0.6633(13) 0.3715(9) 0.6035(5) 0.329(19) Uiso 0.329(15) 1 d D U P P 2
F1HH F 0.6519(18) 0.3550(11) 0.5924(5) 0.30(2) Uiso 0.329(15) 1 d D U P P 2
O2HH O 0.762(2) 0.3521(10) 0.6078(7) 0.32(3) Uiso 0.329(15) 1 d D U P P 2
F3HH F 0.6373(19) 0.3937(11) 0.6024(7) 0.33(2) Uiso 0.329(15) 1 d D U P P 2
O1HH O 0.756(2) 0.4002(11) 0.6086(7) 0.42(4) Uiso 0.329(15) 1 d D U P P 2
O3HH O 0.7397(19) 0.3776(11) 0.5847(4) 0.237(18) Uiso 0.329(15) 1 d D U P P 2
S1I S 0.1412(8) 0.4555(5) 0.6248(3) 0.472(13) Uani 0.806(13) 1 d D U P Q 9
C1I C 0.2176(10) 0.4652(7) 0.6317(4) 0.55(4) Uiso 0.806(13) 1 d D U P Q 9
F1I F 0.2440(12) 0.4678(7) 0.6194(4) 0.434(18) Uiso 0.806(13) 1 d D U P Q 9
F2I F 0.2155(16) 0.4873(8) 0.6394(5) 0.58(3) Uiso 0.806(13) 1 d D U P Q 9
F3I F 0.2377(13) 0.4453(7) 0.6389(4) 0.48(2) Uiso 0.806(13) 1 d D U P Q 9
O1I O 0.1489(15) 0.4372(7) 0.6132(4) 0.42(2) Uiso 0.806(13) 1 d D U P Q 9
O2I O 0.1181(16) 0.4477(9) 0.6386(4) 0.51(3) Uiso 0.806(13) 1 d D U P Q 9
O3I O 0.1274(14) 0.4835(6) 0.6206(4) 0.41(2) Uiso 0.806(13) 1 d D U P Q 9
S1G S -0.0853(11) 0.2874(4) 0.5983(3) 0.293(10) Uiso 0.382(10) 1 d D U P R 10
F3G F -0.1111(19) 0.2356(7) 0.5949(4) 0.342(18) Uiso 0.382(10) 1 d D U P R 10
F1G F -0.0646(15) 0.2436(8) 0.6164(4) 0.303(15) Uiso 0.382(10) 1 d D U P R 10
F2G F -0.1476(15) 0.2513(9) 0.6142(5) 0.356(19) Uiso 0.382(10) 1 d D U P R 10
O2G O -0.0917(19) 0.3035(8) 0.6120(4) 0.298(13) Uiso 0.382(10) 1 d D U P R 10
O1G O -0.1324(15) 0.2903(9) 0.5886(5) 0.297(15) Uiso 0.382(10) 1 d D U P R 10
O3G O -0.0359(14) 0.2866(8) 0.5916(5) 0.268(14) Uiso 0.382(10) 1 d D U P R 10
C1G C -0.1015(15) 0.2507(6) 0.6067(4) 0.315(13) Uiso 0.382(10) 1 d D U P R 10
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8546 1.1557 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1203 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Cd1 N19 164.4(5) . . ?
N1 Cd1 N33 96.6(6) . . ?
N19 Cd1 N33 89.8(6) . . ?
N1 Cd1 N2 72.1(5) . . ?
N19 Cd1 N2 103.4(5) . . ?
N33 Cd1 N2 165.8(5) . . ?
N1 Cd1 N34 95.2(5) . . ?
N19 Cd1 N34 100.3(5) . . ?
N33 Cd1 N34 71.0(5) . . ?
N2 Cd1 N34 100.9(5) . . ?
N1 Cd1 N18 94.7(5) . . ?
N19 Cd1 N18 71.1(4) . . ?
N33 Cd1 N18 89.4(6) . . ?
N2 Cd1 N18 99.8(5) . . ?
N34 Cd1 N18 158.9(5) . . ?
N2I Cd2 N5 109.3(10) . . ?
N5 Cd2 N2X 91.1(9) . . ?
N2I Cd2 N6 98.8(8) . . ?
N5 Cd2 N6 73.8(6) . . ?
N2X Cd2 N6 101.6(11) . . ?
N2I Cd2 N2J 79.0(9) . . ?
N5 Cd2 N2J 167.3(6) . . ?
N2X Cd2 N2J 98.2(9) . . ?
N6 Cd2 N2J 95.7(7) . . ?
N2I Cd2 N24 145.6(9) . . ?
N5 Cd2 N24 103.0(6) . . ?
N2X Cd2 N24 155.6(10) . . ?
N6 Cd2 N24 101.4(7) . . ?
N2J Cd2 N24 71.4(6) . . ?
N2I Cd2 N39 73.2(7) . . ?
N5 Cd2 N39 103.5(6) . . ?
N2X Cd2 N39 69.1(11) . . ?
N6 Cd2 N39 170.4(7) . . ?
N2J Cd2 N39 88.0(6) . . ?
N24 Cd2 N39 88.2(6) . . ?
N20 Cd3 N2F 103.3(6) . . ?
N20 Cd3 N11 104.7(6) . . ?
N2F Cd3 N11 73.1(5) . . ?
N20 Cd3 N35 89.8(6) . . ?
N2F Cd3 N35 166.8(6) . . ?
N11 Cd3 N35 105.2(6) . . ?
N20 Cd3 N2D 156.9(6) . . ?
N2F Cd3 N2D 96.0(6) . . ?
N11 Cd3 N2D 92.9(6) . . ?
N35 Cd3 N2D 71.0(5) . . ?
N20 Cd3 N2G 71.9(6) . . ?
N2F Cd3 N2G 92.1(6) . . ?
N11 Cd3 N2G 163.9(6) . . ?
N35 Cd3 N2G 90.6(7) . . ?
N2D Cd3 N2G 95.0(7) . . ?
N31 Cd4 N4 97.9(4) . . ?
N31 Cd4 N30 70.8(4) . . ?
N4 Cd4 N30 168.7(4) . . ?
N31 Cd4 N3 93.2(4) . . ?
N4 Cd4 N3 72.1(4) . . ?
N30 Cd4 N3 106.8(4) . . ?
N31 Cd4 N16 97.1(4) . . ?
N4 Cd4 N16 95.3(4) . . ?
N30 Cd4 N16 87.2(4) . . ?
N3 Cd4 N16 164.7(4) . . ?
N31 Cd4 N15 159.9(4) . . ?
N4 Cd4 N15 99.8(4) . . ?
N30 Cd4 N15 91.5(4) . . ?
N3 Cd4 N15 101.3(4) . . ?
N16 Cd4 N15 71.8(4) . . ?
N9 Cd5 N10 72.4(4) . . ?
N9 Cd5 N41 167.4(4) . . ?
N10 Cd5 N41 96.1(4) . . ?
N9 Cd5 N40 105.0(4) . . ?
N10 Cd5 N40 103.0(4) . . ?
N41 Cd5 N40 71.9(4) . . ?
N9 Cd5 N26 96.4(4) . . ?
N10 Cd5 N26 99.7(4) . . ?
N41 Cd5 N26 90.6(5) . . ?
N40 Cd5 N26 152.6(4) . . ?
N9 Cd5 N25 104.4(4) . . ?
N10 Cd5 N25 169.7(4) . . ?
N41 Cd5 N25 87.8(5) . . ?
N40 Cd5 N25 87.3(4) . . ?
N26 Cd5 N25 70.7(4) . . ?
N8 Cd6 N7 71.9(5) . . ?
N8 Cd6 N29 102.4(4) . . ?
N7 Cd6 N29 104.6(5) . . ?
N8 Cd6 N14 110.1(4) . . ?
N7 Cd6 N14 165.0(5) . . ?
N29 Cd6 N14 89.7(4) . . ?
N8 Cd6 N2Q 164.2(5) . . ?
N7 Cd6 N2Q 95.4(5) . . ?
N29 Cd6 N2Q 71.2(4) . . ?
N14 Cd6 N2Q 84.7(5) . . ?
N8 Cd6 N13 96.7(5) . . ?
N7 Cd6 N13 94.8(5) . . ?
N29 Cd6 N13 156.1(4) . . ?
N14 Cd6 N13 70.2(4) . . ?
N2Q Cd6 N13 93.5(5) . . ?
C1 N1 C5 120.3(15) . . ?
C1 N1 Cd1 125.3(12) . . ?
C5 N1 Cd1 114.3(11) . . ?
C6 N2 C7 121.0(15) . . ?
C6 N2 Cd1 112.2(11) . . ?
C7 N2 Cd1 125.9(11) . . ?
C25 N3 C22 123.5(12) . . ?
C25 N3 Cd4 114.4(9) . . ?
C22 N3 Cd4 121.9(9) . . ?
C30 N4 C26 118.6(12) . . ?
C30 N4 Cd4 128.0(10) . . ?
C26 N4 Cd4 113.0(9) . . ?
C37 N5 C34 115.6(17) . . ?
C37 N5 Cd2 114.6(13) . . ?
C34 N5 Cd2 129.7(12) . . ?
C42 N6 C38 119.2(17) . . ?
C42 N6 Cd2 127.1(15) . . ?
C38 N6 Cd2 113.4(13) . . ?
C13 O1 C10 117.4(12) . . ?
C15 O2 C19 116.1(11) . . ?
C31 O3 C17 118.1(14) . . ?
N1 C1 C2 120.0(17) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 O4Z 126.6(19) . . ?
C3 C2 C1 120.6(19) . . ?
O4Z C2 C1 112.7(18) . . ?
C2 C3 C4 119.4(18) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.3(16) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 119.2(16) . . ?
N1 C5 C6 116.1(15) . . ?
C4 C5 C6 124.7(16) . . ?
N2 C6 C5 124.8(16) . . ?
N2 C6 H6 117.6 . . ?
C5 C6 H6 117.6 . . ?
C8 C7 C12 121.3(17) . . ?
C8 C7 N2 115.1(16) . . ?
C12 C7 N2 123.6(16) . . ?
C7 C8 C9 121.0(17) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 116.4(17) . . ?
C10 C9 H9 121.8 . . ?
C8 C9 H9 121.8 . . ?
C11 C10 C9 122.7(17) . . ?
C11 C10 O1 115.6(17) . . ?
C9 C10 O1 121.5(16) . . ?
C12 C11 C10 119.2(17) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C7 C12 C11 119.1(16) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C18 C13 O1 124.3(13) . . ?
C18 C13 C14 122.6(14) . . ?
O1 C13 C14 112.3(13) . . ?
C15 C14 C13 117.1(13) . . ?
C15 C14 H14 121.5 . . ?
C13 C14 H14 121.5 . . ?
C14 C15 O2 119.3(12) . . ?
C14 C15 C16 120.6(14) . . ?
O2 C15 C16 119.5(13) . . ?
C17 C16 C15 119.4(14) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 O3 121.3(14) . . ?
C16 C17 C18 122.1(14) . . ?
O3 C17 C18 116.3(14) . . ?
C13 C18 C17 117.9(14) . . ?
C13 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
C24 C19 C20 121.8(14) . . ?
C24 C19 O2 118.6(14) . . ?
C20 C19 O2 119.6(13) . . ?
C21 C20 C19 117.5(14) . . ?
C21 C20 H20 121.3 . . ?
C19 C20 H20 121.3 . . ?
C20 C21 C22 121.9(14) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C23 120.6(13) . . ?
C21 C22 N3 117.3(13) . . ?
C23 C22 N3 122.1(13) . . ?
C24 C23 C22 117.4(14) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
C19 C24 C23 120.8(14) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
N3 C25 C26 121.2(13) . . ?
N3 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
N4 C26 C27 120.2(13) . . ?
N4 C26 C25 118.5(12) . . ?
C27 C26 C25 121.3(14) . . ?
C28 C27 C26 119.7(15) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 118.4(15) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C28 C29 C30 121.8(16) . . ?
C28 C29 O4R 123.7(16) . . ?
C30 C29 O4R 114.5(16) . . ?
N4 C30 C29 121.2(15) . . ?
N4 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
O3 C31 C36 121(2) . . ?
O3 C31 C32 119.5(19) . . ?
C36 C31 C32 119.6(19) . . ?
C33 C32 C31 121.0(19) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.2(19) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 120.6(19) . . ?
C35 C34 N5 118.0(19) . . ?
C33 C34 N5 120.3(19) . . ?
C34 C35 C36 119.3(19) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C35 119(2) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
N5 C37 C38 119.1(19) . . ?
N5 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
N6 C38 C39 121.8(17) . . ?
N6 C38 C37 118.9(17) . . ?
C39 C38 C37 119.2(19) . . ?
C38 C39 C40 120.5(18) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 116.7(18) . . ?
C41 C40 H40 121.6 . . ?
C39 C40 H40 121.6 . . ?
O4H C41 C40 119(4) . . ?
O4H C41 C42 121(4) . . ?
C40 C41 C42 120(2) . . ?
C40 C41 O4U 134(3) . . ?
C42 C41 O4U 106(3) . . ?
C40 C41 C2U 115(3) . . ?
C42 C41 C2U 109(3) . . ?
O4U C41 C2U 44.6(19) . . ?
N6 C42 C41 121.7(19) . . ?
N6 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C55 N7 C51 121.5(15) . . ?
C55 N7 Cd6 113.9(11) . . ?
C51 N7 Cd6 124.4(12) . . ?
C56 N8 C57 120.7(13) . . ?
C56 N8 Cd6 114.4(10) . . ?
C57 N8 Cd6 124.6(10) . . ?
C75 N9 C72 119.8(11) . . ?
C75 N9 Cd5 115.0(9) . . ?
C72 N9 Cd5 125.0(8) . . ?
C80 N10 C76 120.1(12) . . ?
C80 N10 Cd5 126.5(10) . . ?
C76 N10 Cd5 112.7(8) . . ?
C87 N11 C84 118.5(16) . . ?
C87 N11 Cd3 114.7(12) . . ?
C84 N11 Cd3 126.7(12) . . ?
C13F N2F C9F 116.8(10) . . ?
C13F N2F Cd3 114.5(10) . . ?
C9F N2F Cd3 128.7(11) . . ?
C63 O4 C60 115.6(11) . . ?
C65 O5 C69 115.1(10) . . ?
C81 O6 C67 116.8(12) . . ?
N7 C51 C52 118.3(17) . . ?
N7 C51 H51 120.9 . . ?
C52 C51 H51 120.9 . . ?
C53 C52 O4O 125(2) . . ?
C53 C52 C51 122(2) . . ?
O4O C52 C51 112(2) . . ?
C52 C53 C54 117.3(18) . . ?
C52 C53 H53 121.4 . . ?
C54 C53 H53 121.4 . . ?
C55 C54 C53 122.0(17) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
N7 C55 C54 118.5(15) . . ?
N7 C55 C56 117.3(14) . . ?
C54 C55 C56 124.2(15) . . ?
N8 C56 C55 122.2(15) . . ?
N8 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C58 C57 C62 122.5(16) . . ?
C58 C57 N8 114.8(16) . . ?
C62 C57 N8 122.5(16) . . ?
C57 C58 C59 119.1(17) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C60 C59 C58 118.6(16) . . ?
C60 C59 H59 120.7 . . ?
C58 C59 H59 120.7 . . ?
C59 C60 C61 122.8(16) . . ?
C59 C60 O4 123.5(15) . . ?
C61 C60 O4 113.8(15) . . ?
C60 C61 C62 116.8(16) . . ?
C60 C61 H61 121.6 . . ?
C62 C61 H61 121.6 . . ?
C57 C62 C61 120.2(16) . . ?
C57 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C68 C63 C64 122.9(13) . . ?
C68 C63 O4 117.6(12) . . ?
C64 C63 O4 119.1(12) . . ?
C63 C64 C65 116.4(12) . . ?
C63 C64 H64 121.8 . . ?
C65 C64 H64 121.8 . . ?
C66 C65 O5 122.2(11) . . ?
C66 C65 C64 121.1(12) . . ?
O5 C65 C64 116.5(11) . . ?
C67 C66 C65 120.5(13) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 O6 117.0(12) . . ?
C66 C67 C68 120.5(13) . . ?
O6 C67 C68 122.4(11) . . ?
C63 C68 C67 118.5(12) . . ?
C63 C68 H68 120.8 . . ?
C67 C68 H68 120.8 . . ?
C74 C69 C70 120.0(14) . . ?
C74 C69 O5 121.7(13) . . ?
C70 C69 O5 118.3(13) . . ?
C71 C70 C69 118.7(14) . . ?
C71 C70 H70 120.7 . . ?
C69 C70 H70 120.7 . . ?
C70 C71 C72 121.5(14) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C71 C72 C73 119.5(13) . . ?
C71 C72 N9 123.0(12) . . ?
C73 C72 N9 117.5(13) . . ?
C74 C73 C72 118.3(14) . . ?
C74 C73 H73 120.9 . . ?
C72 C73 H73 120.9 . . ?
C69 C74 C73 122.0(14) . . ?
C69 C74 H74 119.0 . . ?
C73 C74 H74 119.0 . . ?
N9 C75 C76 120.5(13) . . ?
N9 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
N10 C76 C77 119.7(12) . . ?
N10 C76 C75 118.4(12) . . ?
C77 C76 C75 121.6(13) . . ?
C78 C77 C76 119.1(14) . . ?
C78 C77 H77 120.4 . . ?
C76 C77 H77 120.4 . . ?
C79 C78 C77 119.7(15) . . ?
C79 C78 H78 120.2 . . ?
C77 C78 H78 120.2 . . ?
C78 C79 C80 120.8(16) . . ?
C78 C79 O4B 126.4(16) . . ?
C80 C79 O4B 112.7(16) . . ?
N10 C80 C79 120.5(15) . . ?
N10 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
O6 C81 C82 123.3(15) . . ?
O6 C81 C86 116.6(16) . . ?
C82 C81 C86 119.3(16) . . ?
C83 C82 C81 120.7(17) . . ?
C83 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
C82 C83 C84 120.1(18) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C85 C84 C83 120.2(17) . . ?
C85 C84 N11 120.4(15) . . ?
C83 C84 N11 118.8(17) . . ?
C84 C85 C86 120.3(17) . . ?
C84 C85 H85 119.8 . . ?
C86 C85 H85 119.8 . . ?
C81 C86 C85 118.5(17) . . ?
C81 C86 H86 120.8 . . ?
C85 C86 H86 120.8 . . ?
N11 C87 C13F 118.8(17) . . ?
N11 C87 H87 120.6 . . ?
C13F C87 H87 120.6 . . ?
N2F C13F C12F 124.0(10) . . ?
N2F C13F C87 118.7(14) . . ?
C12F C13F C87 117.3(14) . . ?
C13F C12F C11F 119.9(11) . . ?
C13F C12F H12F 120.0 . . ?
C11F C12F H12F 120.0 . . ?
C10F C11F C12F 116.3(10) . . ?
C10F C11F H11F 121.9 . . ?
C12F C11F H11F 121.9 . . ?
O4F C10F C11F 123.0(14) . . ?
O4F C10F C9F 116.8(15) . . ?
C11F C10F C9F 120.2(10) . . ?
N2F C9F C10F 122.8(10) . . ?
N2F C9F H9F 118.6 . . ?
C10F C9F H9F 118.6 . . ?
C105 N13 C101 120.2(13) . . ?
C105 N13 Cd6 114.0(9) . . ?
C101 N13 Cd6 125.8(12) . . ?
C106 N14 C107 119.3(12) . . ?
C106 N14 Cd6 116.1(10) . . ?
C107 N14 Cd6 121.5(10) . . ?
C125 N15 C122 119.1(11) . . ?
C125 N15 Cd4 113.5(9) . . ?
C122 N15 Cd4 127.4(8) . . ?
C130 N16 C126 119.3(11) . . ?
C130 N16 Cd4 126.2(9) . . ?
C126 N16 Cd4 114.6(8) . . ?
C134 N17 H17A 120.0 . . ?
C134 N17 H17B 120.0 . . ?
H17A N17 H17B 120.0 . . ?
N13 C101 C102 120.5(15) . . ?
N13 C101 H101 119.8 . . ?
C102 C101 H101 119.8 . . ?
C101 C102 O4P 111.1(17) . . ?
C101 C102 C103 120.6(16) . . ?
O4P C102 C103 128.2(18) . . ?
C102 C103 C104 118.1(15) . . ?
C102 C103 H103 120.9 . . ?
C104 C103 H103 120.9 . . ?
C105 C104 C103 118.3(14) . . ?
C105 C104 H104 120.8 . . ?
C103 C104 H104 120.8 . . ?
N13 C105 C104 122.1(13) . . ?
N13 C105 C106 118.3(13) . . ?
C104 C105 C106 119.6(14) . . ?
N14 C106 C105 119.6(14) . . ?
N14 C106 H106 120.2 . . ?
C105 C106 H106 120.2 . . ?
C108 C107 C112 119.5(11) . . ?
C108 C107 N14 118.2(11) . . ?
C112 C107 N14 121.7(11) . . ?
C107 C108 C109 119.4(11) . . ?
C107 C108 H108 120.3 . . ?
C109 C108 H108 120.3 . . ?
C108 C109 C110 120.7(11) . . ?
C108 C109 H109 119.6 . . ?
C110 C109 H109 119.6 . . ?
C111 C110 C109 118.5(10) . . ?
C111 C110 C113 120.6(10) . . ?
C109 C110 C113 120.7(10) . . ?
C112 C111 C110 120.2(11) . . ?
C112 C111 H111 119.9 . . ?
C110 C111 H111 119.9 . . ?
C111 C112 C107 121.3(12) . . ?
C111 C112 H112 119.3 . . ?
C107 C112 H112 119.3 . . ?
C114 C113 C118 118.7(10) . . ?
C114 C113 C110 121.3(10) . . ?
C118 C113 C110 120.0(10) . . ?
C113 C114 C115 121.5(11) . . ?
C113 C114 H114 119.2 . . ?
C115 C114 H114 119.2 . . ?
C116 C115 C114 118.6(11) . . ?
C116 C115 C119 118.6(10) . . ?
C114 C115 C119 122.7(10) . . ?
C115 C116 C117 121.9(11) . . ?
C115 C116 H116 119.0 . . ?
C117 C116 H116 119.0 . . ?
C118 C117 C116 117.4(10) . . ?
C118 C117 C131 121.2(11) . . ?
C116 C117 C131 121.4(10) . . ?
C117 C118 C113 121.7(11) . . ?
C117 C118 H118 119.2 . . ?
C113 C118 H118 119.2 . . ?
C120 C119 C124 117.2(11) . . ?
C120 C119 C115 122.3(10) . . ?
C124 C119 C115 120.5(11) . . ?
C121 C120 C119 122.9(11) . . ?
C121 C120 H120 118.6 . . ?
C119 C120 H120 118.6 . . ?
C120 C121 C122 118.4(11) . . ?
C120 C121 H121 120.8 . . ?
C122 C121 H121 120.8 . . ?
C123 C122 C121 119.9(11) . . ?
C123 C122 N15 119.5(11) . . ?
C121 C122 N15 120.5(11) . . ?
C122 C123 C124 121.3(12) . . ?
C122 C123 H123 119.3 . . ?
C124 C123 H123 119.3 . . ?
C123 C124 C119 120.0(11) . . ?
C123 C124 H124 120.0 . . ?
C119 C124 H124 120.0 . . ?
N15 C125 C126 123.2(12) . . ?
N15 C125 H125 118.4 . . ?
C126 C125 H125 118.4 . . ?
C127 C126 N16 120.2(12) . . ?
C127 C126 C125 122.9(13) . . ?
N16 C126 C125 116.9(11) . . ?
C126 C127 C128 121.2(14) . . ?
C126 C127 H127 119.4 . . ?
C128 C127 H127 119.4 . . ?
C129 C128 C127 116.7(14) . . ?
C129 C128 H128 121.6 . . ?
C127 C128 H128 121.6 . . ?
C130 C129 C128 120.1(15) . . ?
C130 C129 O4K 114.6(16) . . ?
C128 C129 O4K 125.4(16) . . ?
N16 C130 C129 122.5(14) . . ?
N16 C130 H130 118.7 . . ?
C129 C130 H130 118.7 . . ?
C132 C131 C136 117.8(10) . . ?
C132 C131 C117 120.2(10) . . ?
C136 C131 C117 121.9(11) . . ?
C133 C132 C131 121.0(11) . . ?
C133 C132 H132 119.5 . . ?
C131 C132 H132 119.5 . . ?
C132 C133 C134 119.9(11) . . ?
C132 C133 H133 120.0 . . ?
C134 C133 H133 120.0 . . ?
C135 C134 N17 123.8(12) . . ?
C135 C134 C133 119.2(11) . . ?
N17 C134 C133 117.1(11) . . ?
C134 C135 C136 121.5(12) . . ?
C134 C135 H135 119.2 . . ?
C136 C135 H135 119.2 . . ?
C135 C136 C131 120.5(11) . . ?
C135 C136 H136 119.8 . . ?
C131 C136 H136 119.8 . . ?
C137 N18 C141 118.7(14) . . ?
C137 N18 Cd1 127.3(12) . . ?
C141 N18 Cd1 113.6(10) . . ?
C142 N19 C143 125.7(13) . . ?
C142 N19 C343 110.9(19) . . ?
C142 N19 Cd1 115.9(10) . . ?
C143 N19 Cd1 116.5(10) . . ?
C343 N19 Cd1 133.0(16) . . ?
C161 N20 C158 114.9(17) . . ?
C161 N20 Cd3 116.0(13) . . ?
C158 N20 Cd3 129.0(14) . . ?
C9G N2G C13G 118.2(10) . . ?
C9G N2G Cd3 128.6(12) . . ?
C13G N2G Cd3 112.1(11) . . ?
C170 N22 H22A 120.0 . . ?
C170 N22 H22B 120.0 . . ?
H22A N22 H22B 120.0 . . ?
N18 C137 C138 123.7(16) . . ?
N18 C137 H137 118.1 . . ?
C138 C137 H137 118.1 . . ?
C137 C138 C139 117.9(16) . . ?
C137 C138 O4N 114.6(18) . . ?
C139 C138 O4N 127.4(18) . . ?
C138 C139 C140 118.3(16) . . ?
C138 C139 H139 120.9 . . ?
C140 C139 H139 120.9 . . ?
C141 C140 C139 118.5(15) . . ?
C141 C140 H140 120.8 . . ?
C139 C140 H140 120.8 . . ?
N18 C141 C140 122.3(14) . . ?
N18 C141 C142 118.3(14) . . ?
C140 C141 C142 119.4(14) . . ?
N19 C142 C141 120.2(14) . . ?
N19 C142 H142 119.9 . . ?
C141 C142 H142 119.9 . . ?
C144 C143 C148 120.0 . . ?
C144 C143 N19 120.2(12) . . ?
C148 C143 N19 119.5(12) . . ?
C143 C144 C145 120.0 . . ?
C143 C144 H144 120.0 . . ?
C145 C144 H144 120.0 . . ?
C146 C145 C144 120.0 . . ?
C146 C145 H145 120.0 . . ?
C144 C145 H145 120.0 . . ?
C145 C146 C147 120.0 . . ?
C145 C146 C149 119.9(11) . . ?
C147 C146 C149 119.8(11) . . ?
C148 C147 C146 120.0 . . ?
C148 C147 H147 120.0 . . ?
C146 C147 H147 120.0 . . ?
C147 C148 C143 120.0 . . ?
C147 C148 H148 120.0 . . ?
C143 C148 H148 120.0 . . ?
C150 C149 C154 118.6(13) . . ?
C150 C149 C346 124.5(19) . . ?
C154 C149 C346 116.4(19) . . ?
C150 C149 C146 120.4(13) . . ?
C154 C149 C146 120.6(13) . . ?
C151 C150 C149 121.5(14) . . ?
C151 C150 H150 119.3 . . ?
C149 C150 H150 119.3 . . ?
C150 C151 C152 119.7(13) . . ?
C150 C151 C155 120.6(13) . . ?
C152 C151 C155 119.7(13) . . ?
C151 C152 C153 120.2(13) . . ?
C151 C152 H152 119.9 . . ?
C153 C152 H152 119.9 . . ?
C154 C153 C152 118.1(13) . . ?
C154 C153 C167 121.1(13) . . ?
C152 C153 C167 120.7(13) . . ?
C149 C154 C153 121.7(13) . . ?
C149 C154 H154 119.1 . . ?
C153 C154 H154 119.1 . . ?
C160 C155 C156 115.1(14) . . ?
C160 C155 C151 122.0(15) . . ?
C156 C155 C151 122.9(15) . . ?
C157 C156 C155 123.2(16) . . ?
C157 C156 H156 118.4 . . ?
C155 C156 H156 118.4 . . ?
C156 C157 C158 119.1(16) . . ?
C156 C157 H157 120.5 . . ?
C158 C157 H157 120.5 . . ?
C159 C158 C157 119.3(16) . . ?
C159 C158 N20 117.9(17) . . ?
C157 C158 N20 122.7(17) . . ?
C158 C159 C160 121.8(16) . . ?
C158 C159 H159 119.1 . . ?
C160 C159 H159 119.1 . . ?
C155 C160 C159 121.4(16) . . ?
C155 C160 H160 119.3 . . ?
C159 C160 H160 119.3 . . ?
N20 C161 C13G 121.4(18) . . ?
N20 C161 H161 119.3 . . ?
C13G C161 H161 119.3 . . ?
N2G C13G C12G 122.7(10) . . ?
N2G C13G C161 117.1(15) . . ?
C12G C13G C161 120.2(16) . . ?
C13G C12G C11G 119.6(11) . . ?
C13G C12G H12G 120.2 . . ?
C11G C12G H12G 120.2 . . ?
C10G C11G C12G 117.9(11) . . ?
C10G C11G H11G 121.1 . . ?
C12G C11G H11G 121.1 . . ?
O4G C10G C11G 133.8(19) . . ?
O4G C10G C9G 107(2) . . ?
C11G C10G C9G 119.2(10) . . ?
N2G C9G C10G 122.4(10) . . ?
N2G C9G H9G 118.8 . . ?
C10G C9G H9G 118.8 . . ?
C172 C167 C168 118.3(13) . . ?
C172 C167 C153 120.1(14) . . ?
C168 C167 C153 121.6(13) . . ?
C169 C168 C167 120.8(14) . . ?
C169 C168 H168 119.6 . . ?
C167 C168 H168 119.6 . . ?
C168 C169 C170 118.6(14) . . ?
C168 C169 H169 120.7 . . ?
C170 C169 H169 120.7 . . ?
C171 C170 N22 119.7(16) . . ?
C171 C170 C169 120.3(15) . . ?
N22 C170 C169 119.8(16) . . ?
C170 C171 C172 120.1(16) . . ?
C170 C171 H171 120.0 . . ?
C172 C171 H171 120.0 . . ?
C171 C172 C167 121.9(15) . . ?
C171 C172 H172 119.0 . . ?
C167 C172 H172 119.0 . . ?
C344 C343 C348 120.0 . . ?
C344 C343 N19 105(2) . . ?
C348 C343 N19 134(2) . . ?
C345 C344 C343 120.0 . . ?
C345 C344 H344 120.0 . . ?
C343 C344 H344 120.0 . . ?
C344 C345 C346 120.0 . . ?
C344 C345 H345 120.0 . . ?
C346 C345 H345 120.0 . . ?
C345 C346 C347 120.0 . . ?
C345 C346 C149 117(2) . . ?
C347 C346 C149 122(2) . . ?
C348 C347 C346 120.0 . . ?
C348 C347 H347 120.0 . . ?
C346 C347 H347 120.0 . . ?
C347 C348 C343 120.0 . . ?
C347 C348 H348 120.0 . . ?
C343 C348 H348 120.0 . . ?
C13J N2J C9J 118.0(10) . . ?
C13J N2J Cd2 113.9(11) . . ?
C9J N2J Cd2 127.3(12) . . ?
C178 N24 C179 119.6(17) . . ?
C178 N24 Cd2 114.0(13) . . ?
C179 N24 Cd2 126.2(13) . . ?
C197 N25 C194 120.4(12) . . ?
C197 N25 Cd5 115.5(9) . . ?
C194 N25 Cd5 122.9(10) . . ?
C202 N26 C198 119.1(12) . . ?
C202 N26 Cd5 125.1(9) . . ?
C198 N26 Cd5 114.5(9) . . ?
C206 N27 H27A 120.0 . . ?
C206 N27 H27B 120.0 . . ?
H27A N27 H27B 120.0 . . ?
N2J C9J C10J 122.6(10) . . ?
N2J C9J H9J 118.7 . . ?
C10J C9J H9J 118.7 . . ?
O4J C10J C11J 124.7(17) . . ?
O4J C10J C9J 115.9(18) . . ?
C11J C10J C9J 119.2(10) . . ?
C10J C11J C12J 118.4(11) . . ?
C10J C11J H11J 120.8 . . ?
C12J C11J H11J 120.8 . . ?
C11J C12J C13J 118.5(11) . . ?
C11J C12J H12J 120.8 . . ?
C13J C12J H12J 120.8 . . ?
N2J C13J C12J 123.4(10) . . ?
N2J C13J C178 118.7(15) . . ?
C12J C13J C178 117.8(15) . . ?
N24 C178 C13J 121.0(18) . . ?
N24 C178 H178 119.5 . . ?
C13J C178 H178 119.5 . . ?
C180 C179 C184 119.2(14) . . ?
C180 C179 N24 119.2(15) . . ?
C184 C179 N24 121.4(14) . . ?
C179 C180 C181 121.5(16) . . ?
C179 C180 H180 119.3 . . ?
C181 C180 H180 119.3 . . ?
C180 C181 C182 119.4(15) . . ?
C180 C181 H181 120.3 . . ?
C182 C181 H181 120.3 . . ?
C183 C182 C181 118.5(13) . . ?
C183 C182 C185 121.2(14) . . ?
C181 C182 C185 119.8(14) . . ?
C184 C183 C182 120.9(15) . . ?
C184 C183 H183 119.5 . . ?
C182 C183 H183 119.5 . . ?
C179 C184 C183 119.9(15) . . ?
C179 C184 H184 120.0 . . ?
C183 C184 H184 120.0 . . ?
C186 C185 C190 119.4(13) . . ?
C186 C185 C182 121.7(13) . . ?
C190 C185 C182 118.9(13) . . ?
C185 C186 C187 120.5(13) . . ?
C185 C186 H186 119.7 . . ?
C187 C186 H186 119.7 . . ?
C186 C187 C188 119.5(13) . . ?
C186 C187 C191 120.4(12) . . ?
C188 C187 C191 120.1(13) . . ?
C187 C188 C189 120.6(13) . . ?
C187 C188 H188 119.7 . . ?
C189 C188 H188 119.7 . . ?
C190 C189 C188 117.2(13) . . ?
C190 C189 C203 121.5(13) . . ?
C188 C189 C203 121.3(13) . . ?
C189 C190 C185 122.2(14) . . ?
C189 C190 H190 118.9 . . ?
C185 C190 H190 118.9 . . ?
C196 C191 C192 116.2(12) . . ?
C196 C191 C187 122.3(13) . . ?
C192 C191 C187 121.4(13) . . ?
C193 C192 C191 123.6(13) . . ?
C193 C192 H192 118.2 . . ?
C191 C192 H192 118.2 . . ?
C192 C193 C194 118.3(13) . . ?
C192 C193 H193 120.8 . . ?
C194 C193 H193 120.8 . . ?
C195 C194 C193 119.1(13) . . ?
C195 C194 N25 119.6(13) . . ?
C193 C194 N25 120.8(13) . . ?
C194 C195 C196 121.6(13) . . ?
C194 C195 H195 119.2 . . ?
C196 C195 H195 119.2 . . ?
C191 C196 C195 120.6(13) . . ?
C191 C196 H196 119.7 . . ?
C195 C196 H196 119.7 . . ?
N25 C197 C198 119.9(13) . . ?
N25 C197 H197 120.0 . . ?
C198 C197 H197 120.0 . . ?
C199 C198 N26 120.8(12) . . ?
C199 C198 C197 121.4(14) . . ?
N26 C198 C197 117.5(12) . . ?
C198 C199 C200 120.0(14) . . ?
C198 C199 H199 120.0 . . ?
C200 C199 H199 120.0 . . ?
C201 C200 C199 119.2(15) . . ?
C201 C200 H200 120.4 . . ?
C199 C200 H200 120.4 . . ?
O4A C201 C202 116.0(15) . . ?
O4A C201 C200 126.4(15) . . ?
C202 C201 C200 117.6(14) . . ?
N26 C202 C201 123.1(13) . . ?
N26 C202 H202 118.4 . . ?
C201 C202 H202 118.4 . . ?
C208 C203 C204 117.6(14) . . ?
C208 C203 C189 122.9(15) . . ?
C204 C203 C189 119.4(14) . . ?
C205 C204 C203 120.0(15) . . ?
C205 C204 H204 120.0 . . ?
C203 C204 H204 120.0 . . ?
C204 C205 C206 119.8(16) . . ?
C204 C205 H205 120.1 . . ?
C206 C205 H205 120.1 . . ?
C207 C206 C205 120.1(15) . . ?
C207 C206 N27 121.6(18) . . ?
C205 C206 N27 118.2(17) . . ?
C206 C207 C208 119.2(16) . . ?
C206 C207 H207 120.4 . . ?
C208 C207 H207 120.4 . . ?
C203 C208 C207 122.9(16) . . ?
C203 C208 H208 118.5 . . ?
C207 C208 H208 118.5 . . ?
C9Q N2Q C13Q 118.9(11) . . ?
C9Q N2Q Cd6 126.4(10) . . ?
C13Q N2Q Cd6 114.1(9) . . ?
C214 N29 C215 118.8(12) . . ?
C214 N29 Cd6 114.3(10) . . ?
C215 N29 Cd6 126.8(9) . . ?
C233 N30 C230 118.2(12) . . ?
C233 N30 Cd4 115.2(9) . . ?
C230 N30 Cd4 124.9(9) . . ?
C238 N31 C234 117.9(11) . . ?
C238 N31 Cd4 125.5(9) . . ?
C234 N31 Cd4 116.6(8) . . ?
C242 N32 H32A 120.0 . . ?
C242 N32 H32B 120.0 . . ?
H32A N32 H32B 120.0 . . ?
N2Q C9Q C10Q 121.1(12) . . ?
N2Q C9Q H9Q 119.4 . . ?
C10Q C9Q H9Q 119.4 . . ?
O4Q C10Q C11Q 119.4(16) . . ?
O4Q C10Q C9Q 120.6(15) . . ?
C11Q C10Q C9Q 120.0(12) . . ?
C10Q C11Q C12Q 118.8(13) . . ?
C10Q C11Q H11Q 120.6 . . ?
C12Q C11Q H11Q 120.6 . . ?
C13Q C12Q C11Q 117.5(12) . . ?
C13Q C12Q H12Q 121.3 . . ?
C11Q C12Q H12Q 121.3 . . ?
N2Q C13Q C12Q 123.6(12) . . ?
N2Q C13Q C214 117.0(12) . . ?
C12Q C13Q C214 119.4(13) . . ?
N29 C214 C13Q 122.7(14) . . ?
N29 C214 H214 118.6 . . ?
C13Q C214 H214 118.6 . . ?
C220 C215 C216 118.6(12) . . ?
C220 C215 N29 121.6(12) . . ?
C216 C215 N29 119.7(11) . . ?
C217 C216 C215 122.5(13) . . ?
C217 C216 H216 118.7 . . ?
C215 C216 H216 118.7 . . ?
C216 C217 C218 118.7(12) . . ?
C216 C217 H217 120.7 . . ?
C218 C217 H217 120.7 . . ?
C219 C218 C217 117.5(12) . . ?
C219 C218 C221 123.4(12) . . ?
C217 C218 C221 118.7(12) . . ?
C220 C219 C218 124.4(13) . . ?
C220 C219 H219 117.8 . . ?
C218 C219 H219 117.8 . . ?
C219 C220 C215 117.9(13) . . ?
C219 C220 H220 121.1 . . ?
C215 C220 H220 121.1 . . ?
C226 C221 C222 117.4(12) . . ?
C226 C221 C218 122.8(12) . . ?
C222 C221 C218 119.8(12) . . ?
C223 C222 C221 121.5(12) . . ?
C223 C222 H222 119.2 . . ?
C221 C222 H222 119.2 . . ?
C222 C223 C224 119.2(12) . . ?
C222 C223 C227 120.8(12) . . ?
C224 C223 C227 119.9(12) . . ?
C223 C224 C225 121.2(12) . . ?
C223 C224 H224 119.4 . . ?
C225 C224 H224 119.4 . . ?
C226 C225 C224 115.9(12) . . ?
C226 C225 C239 122.9(12) . . ?
C224 C225 C239 121.0(12) . . ?
C225 C226 C221 124.7(12) . . ?
C225 C226 H226 117.7 . . ?
C221 C226 H226 117.7 . . ?
C232 C227 C228 115.9(12) . . ?
C232 C227 C223 122.3(12) . . ?
C228 C227 C223 121.4(12) . . ?
C229 C228 C227 122.6(14) . . ?
C229 C228 H228 118.7 . . ?
C227 C228 H228 118.7 . . ?
C228 C229 C230 118.6(13) . . ?
C228 C229 H229 120.7 . . ?
C230 C229 H229 120.7 . . ?
C231 C230 C229 119.1(12) . . ?
C231 C230 N30 119.5(12) . . ?
C229 C230 N30 120.7(12) . . ?
C230 C231 C232 121.3(13) . . ?
C230 C231 H231 119.4 . . ?
C232 C231 H231 119.4 . . ?
C227 C232 C231 121.4(13) . . ?
C227 C232 H232 119.3 . . ?
C231 C232 H232 119.3 . . ?
N30 C233 C234 120.7(13) . . ?
N30 C233 H233 119.7 . . ?
C234 C233 H233 119.7 . . ?
C235 C234 N31 122.6(12) . . ?
C235 C234 C233 122.5(13) . . ?
N31 C234 C233 114.8(11) . . ?
C234 C235 C236 119.6(14) . . ?
C234 C235 H235 120.2 . . ?
C236 C235 H235 120.2 . . ?
C237 C236 C235 118.2(14) . . ?
C237 C236 H236 120.9 . . ?
C235 C236 H236 120.9 . . ?
O4T C237 C236 125.4(14) . . ?
O4T C237 C238 114.9(14) . . ?
C236 C237 C238 119.6(14) . . ?
N31 C238 C237 121.9(13) . . ?
N31 C238 H238 119.1 . . ?
C237 C238 H238 119.1 . . ?
C244 C239 C240 117.3(12) . . ?
C244 C239 C225 122.6(13) . . ?
C240 C239 C225 119.8(13) . . ?
C241 C240 C239 121.1(14) . . ?
C241 C240 H240 119.5 . . ?
C239 C240 H240 119.5 . . ?
C240 C241 C242 118.9(14) . . ?
C240 C241 H241 120.5 . . ?
C242 C241 H241 120.5 . . ?
C243 C242 N32 121.7(16) . . ?
C243 C242 C241 119.7(14) . . ?
N32 C242 C241 118.6(15) . . ?
C242 C243 C244 119.5(15) . . ?
C242 C243 H243 120.3 . . ?
C244 C243 H243 120.3 . . ?
C239 C244 C243 123.4(14) . . ?
C239 C244 H244 118.3 . . ?
C243 C244 H244 118.3 . . ?
C245 N33 C249 118.3(16) . . ?
C245 N33 Cd1 126.9(14) . . ?
C249 N33 Cd1 114.6(12) . . ?
C250 N34 C251 117.7(14) . . ?
C250 N34 Cd1 115.3(11) . . ?
C251 N34 Cd1 126.7(10) . . ?
C269 N35 C266 119.9(17) . . ?
C269 N35 Cd3 115.1(12) . . ?
C266 N35 Cd3 122.3(13) . . ?
C9D N2D C13D 118.5(14) . . ?
C9D N2D Cd3 128.1(13) . . ?
C13D N2D Cd3 113.3(11) . . ?
C278 N37 H37A 120.0 . . ?
C278 N37 H37B 120.0 . . ?
H37A N37 H37B 120.0 . . ?
N33 C245 C246 123.5(18) . . ?
N33 C245 H245 118.3 . . ?
C246 C245 H245 118.3 . . ?
C245 C246 C247 118.2(18) . . ?
C245 C246 O4M 118(2) . . ?
C247 C246 O4M 119(2) . . ?
C248 C247 C246 118.8(17) . . ?
C248 C247 H247 120.6 . . ?
C246 C247 H247 120.6 . . ?
C247 C248 C249 117.6(16) . . ?
C247 C248 H248 121.2 . . ?
C249 C248 H248 121.2 . . ?
N33 C249 C248 123.3(15) . . ?
N33 C249 C250 118.7(15) . . ?
C248 C249 C250 117.9(16) . . ?
N34 C250 C249 119.7(16) . . ?
N34 C250 H250 120.1 . . ?
C249 C250 H250 120.1 . . ?
C256 C251 C252 118.3(13) . . ?
C256 C251 N34 121.5(14) . . ?
C252 C251 N34 120.2(14) . . ?
C251 C252 C253 121.2(14) . . ?
C251 C252 H252 119.4 . . ?
C253 C252 H252 119.4 . . ?
C254 C253 C252 120.0(14) . . ?
C254 C253 H253 120.0 . . ?
C252 C253 H253 120.0 . . ?
C253 C254 C255 118.6(13) . . ?
C253 C254 C257 119.7(13) . . ?
C255 C254 C257 121.6(13) . . ?
C256 C255 C254 120.7(14) . . ?
C256 C255 H255 119.7 . . ?
C254 C255 H255 119.7 . . ?
C251 C256 C255 121.0(15) . . ?
C251 C256 H256 119.5 . . ?
C255 C256 H256 119.5 . . ?
C258 C257 C262 118.5(13) . . ?
C258 C257 C254 120.8(13) . . ?
C262 C257 C254 120.6(13) . . ?
C257 C258 C259 122.5(14) . . ?
C257 C258 H258 118.8 . . ?
C259 C258 H258 118.8 . . ?
C258 C259 C260 118.0(14) . . ?
C258 C259 C263 121.6(14) . . ?
C260 C259 C263 120.4(14) . . ?
C261 C260 C259 121.5(14) . . ?
C261 C260 H260 119.3 . . ?
C259 C260 H260 119.3 . . ?
C262 C261 C260 118.3(13) . . ?
C262 C261 C275 121.1(14) . . ?
C260 C261 C275 120.6(14) . . ?
C261 C262 C257 121.3(14) . . ?
C261 C262 H262 119.4 . . ?
C257 C262 H262 119.4 . . ?
C268 C263 C264 116.0(14) . . ?
C268 C263 C259 123.0(14) . . ?
C264 C263 C259 121.0(14) . . ?
C265 C264 C263 123.7(16) . . ?
C265 C264 H264 118.2 . . ?
C263 C264 H264 118.2 . . ?
C264 C265 C266 117.6(16) . . ?
C264 C265 H265 121.2 . . ?
C266 C265 H265 121.2 . . ?
C267 C266 C265 120.3(15) . . ?
C267 C266 N35 117.9(16) . . ?
C265 C266 N35 121.6(17) . . ?
C266 C267 C268 121.3(16) . . ?
C266 C267 H267 119.3 . . ?
C268 C267 H267 119.4 . . ?
C267 C268 C263 120.7(15) . . ?
C267 C268 H268 119.7 . . ?
C263 C268 H268 119.7 . . ?
N35 C269 C13D 120.6(17) . . ?
N35 C269 H269 119.7 . . ?
C13D C269 H269 119.7 . . ?
N2D C13D C12D 121.5(14) . . ?
N2D C13D C269 118.8(15) . . ?
C12D C13D C269 119.7(16) . . ?
C13D C12D C11D 120.6(15) . . ?
C13D C12D H12D 119.7 . . ?
C11D C12D H12D 119.7 . . ?
C10D C11D C12D 118.0(15) . . ?
C10D C11D H11D 121.0 . . ?
C12D C11D H11D 121.0 . . ?
C11D C10D C9D 118.7(14) . . ?
C11D C10D O4D 127.9(19) . . ?
C9D C10D O4D 113(2) . . ?
N2D C9D C10D 122.6(15) . . ?
N2D C9D H9D 118.7 . . ?
C10D C9D H9D 118.7 . . ?
C280 C275 C276 118.4(14) . . ?
C280 C275 C261 121.7(14) . . ?
C276 C275 C261 120.0(14) . . ?
C277 C276 C275 118.0(15) . . ?
C277 C276 H276 121.0 . . ?
C275 C276 H276 121.0 . . ?
C276 C277 C278 121.7(16) . . ?
C276 C277 H277 119.1 . . ?
C278 C277 H277 119.1 . . ?
C279 C278 N37 119.6(17) . . ?
C279 C278 C277 119.4(15) . . ?
N37 C278 C277 120.5(17) . . ?
C278 C279 C280 118.0(16) . . ?
C278 C279 H279 121.0 . . ?
C280 C279 H279 121.0 . . ?
C279 C280 C275 124.3(15) . . ?
C279 C280 H280 117.9 . . ?
C275 C280 H280 117.9 . . ?
C9I N2I C13I 119.3(11) . . ?
C9I N2I Cd2 124.8(15) . . ?
C13I N2I Cd2 115.8(13) . . ?
C286 N39 C287 123.8(16) . . ?
C286 N39 Cd2 111.5(12) . . ?
C287 N39 Cd2 119.3(14) . . ?
C305 N40 C302 121.6(13) . . ?
C305 N40 Cd5 112.1(10) . . ?
C302 N40 Cd5 125.9(9) . . ?
C310 N41 C306 120.5(14) . . ?
C310 N41 Cd5 123.4(12) . . ?
C306 N41 Cd5 113.1(10) . . ?
C314 N42 H42A 120.0 . . ?
C314 N42 H42B 120.0 . . ?
H42A N42 H42B 120.0 . . ?
N2I C9I C10I 121.5(12) . . ?
N2I C9I H9I 119.3 . . ?
C10I C9I H9I 119.3 . . ?
O4I C10I C9I 123(2) . . ?
O4I C10I C11I 117(2) . . ?
C9I C10I C11I 119.6(12) . . ?
C12I C11I C10I 118.4(11) . . ?
C12I C11I H11I 120.8 . . ?
C10I C11I H11I 120.8 . . ?
C13I C12I C11I 118.2(11) . . ?
C13I C12I H12I 120.9 . . ?
C11I C12I H12I 120.9 . . ?
N2I C13I C12I 122.9(11) . . ?
N2I C13I C286 117.6(16) . . ?
C12I C13I C286 117.8(16) . . ?
N39 C286 C13X 115(3) . . ?
N39 C286 C13I 120.3(18) . . ?
N39 C286 H28X 119.9 . . ?
C13I C286 H28X 119.9 . . ?
N39 C286 H28Y 122.6 . . ?
C13X C286 H28Y 122.6 . . ?
C292 C287 C288 119.6(13) . . ?
C292 C287 N39 120.7(14) . . ?
C288 C287 N39 119.7(15) . . ?
C289 C288 C287 120.1(14) . . ?
C289 C288 H288 120.0 . . ?
C287 C288 H288 120.0 . . ?
C288 C289 C290 120.8(14) . . ?
C288 C289 H289 119.6 . . ?
C290 C289 H289 119.6 . . ?
C289 C290 C291 119.2(12) . . ?
C289 C290 C293 120.9(13) . . ?
C291 C290 C293 119.5(13) . . ?
C292 C291 C290 120.1(14) . . ?
C292 C291 H291 120.0 . . ?
C290 C291 H291 120.0 . . ?
C287 C292 C291 120.1(14) . . ?
C287 C292 H292 119.9 . . ?
C291 C292 H292 119.9 . . ?
C294 C293 C298 119.1(12) . . ?
C294 C293 C290 121.3(12) . . ?
C298 C293 C290 119.5(12) . . ?
C293 C294 C295 120.8(13) . . ?
C293 C294 H294 119.6 . . ?
C295 C294 H294 119.6 . . ?
C294 C295 C296 119.5(12) . . ?
C294 C295 C299 121.7(12) . . ?
C296 C295 C299 118.8(12) . . ?
C295 C296 C297 120.1(12) . . ?
C295 C296 H296 119.9 . . ?
C297 C296 H296 119.9 . . ?
C298 C297 C296 118.2(12) . . ?
C298 C297 C311 120.9(12) . . ?
C296 C297 C311 120.8(11) . . ?
C297 C298 C293 122.2(13) . . ?
C297 C298 H298 118.9 . . ?
C293 C298 H298 118.9 . . ?
C304 C299 C300 117.9(12) . . ?
C304 C299 C295 119.9(11) . . ?
C300 C299 C295 122.2(11) . . ?
C301 C300 C299 121.0(13) . . ?
C301 C300 H300 119.5 . . ?
C299 C300 H300 119.5 . . ?
C300 C301 C302 119.8(13) . . ?
C300 C301 H301 120.1 . . ?
C302 C301 H301 120.1 . . ?
C303 C302 C301 119.5(12) . . ?
C303 C302 N40 117.7(12) . . ?
C301 C302 N40 122.8(12) . . ?
C302 C303 C304 121.7(13) . . ?
C302 C303 H303 119.2 . . ?
C304 C303 H303 119.2 . . ?
C303 C304 C299 119.8(12) . . ?
C303 C304 H304 120.1 . . ?
C299 C304 H304 120.1 . . ?
N40 C305 C306 124.0(15) . . ?
N40 C305 H305 118.0 . . ?
C306 C305 H305 118.0 . . ?
N41 C306 C307 121.7(14) . . ?
N41 C306 C305 116.1(14) . . ?
C307 C306 C305 121.9(15) . . ?
C306 C307 C308 118.3(16) . . ?
C306 C307 H307 120.8 . . ?
C308 C307 H307 120.8 . . ?
C309 C308 C307 119.0(16) . . ?
C309 C308 H308 120.5 . . ?
C307 C308 H308 120.5 . . ?
C310 C309 C308 119.8(17) . . ?
C310 C309 O4C 124(2) . . ?
C308 C309 O4C 115.8(19) . . ?
N41 C310 C309 120.2(16) . . ?
N41 C310 H310 119.9 . . ?
C309 C310 H310 119.9 . . ?
C316 C311 C312 117.3(13) . . ?
C316 C311 C297 121.8(13) . . ?
C312 C311 C297 120.9(13) . . ?
C313 C312 C311 121.0(14) . . ?
C313 C312 H312 119.5 . . ?
C311 C312 H312 119.5 . . ?
C312 C313 C314 119.6(14) . . ?
C312 C313 H313 120.2 . . ?
C314 C313 H313 120.2 . . ?
C315 C314 C313 119.2(14) . . ?
C315 C314 N42 120.9(15) . . ?
C313 C314 N42 119.9(15) . . ?
C314 C315 C316 120.3(15) . . ?
C314 C315 H315 119.8 . . ?
C316 C315 H315 119.8 . . ?
C311 C316 C315 122.5(14) . . ?
C311 C316 H316 118.8 . . ?
C315 C316 H316 118.8 . . ?
C201 O4A C2A 118.8(14) . . ?
O4A C2A C3A 102.7(14) . . ?
O4A C2A H2AA 111.2 . . ?
C3A C2A H2AA 111.2 . . ?
O4A C2A H2AB 111.2 . . ?
C3A C2A H2AB 111.2 . . ?
H2AA C2A H2AB 109.1 . . ?
C4A C3A C2A 115.9(15) . . ?
C4A C3A H3AA 108.3 . . ?
C2A C3A H3AA 108.3 . . ?
C4A C3A H3AB 108.3 . . ?
C2A C3A H3AB 108.3 . . ?
H3AA C3A H3AB 107.4 . . ?
C3A C4A C5A 116.7(16) . . ?
C3A C4A H4AA 108.1 . . ?
C5A C4A H4AA 108.1 . . ?
C3A C4A H4AB 108.1 . . ?
C5A C4A H4AB 108.1 . . ?
H4AA C4A H4AB 107.3 . . ?
C4A C5A C6A 112.9(15) . . ?
C4A C5A H5AA 109.0 . . ?
C6A C5A H5AA 109.0 . . ?
C4A C5A H5AB 109.0 . . ?
C6A C5A H5AB 109.0 . . ?
H5AA C5A H5AB 107.8 . . ?
C5A C6A C7A 114.7(15) . . ?
C5A C6A H6AA 108.6 . . ?
C7A C6A H6AA 108.6 . . ?
C5A C6A H6AB 108.6 . . ?
C7A C6A H6AB 108.6 . . ?
H6AA C6A H6AB 107.6 . . ?
C8A C7A C6A 112.3(16) . . ?
C8A C7A H7AA 109.1 . . ?
C6A C7A H7AA 109.1 . . ?
C8A C7A H7AB 109.1 . . ?
C6A C7A H7AB 109.1 . . ?
H7AA C7A H7AB 107.9 . . ?
N1A C8A C7A 175(3) . . ?
C79 O4B C2B 113.9(14) . . ?
O4B C2B C3B 101.5(14) . . ?
O4B C2B H2BA 111.5 . . ?
C3B C2B H2BA 111.5 . . ?
O4B C2B H2BB 111.5 . . ?
C3B C2B H2BB 111.5 . . ?
H2BA C2B H2BB 109.3 . . ?
C2B C3B C4B 99.5(16) . . ?
C2B C3B H3BA 111.9 . . ?
C4B C3B H3BA 111.9 . . ?
C2B C3B H3BB 111.9 . . ?
C4B C3B H3BB 111.9 . . ?
H3BA C3B H3BB 109.6 . . ?
C5B C4B C3B 110(2) . . ?
C5B C4B H4BA 109.6 . . ?
C3B C4B H4BA 109.6 . . ?
C5B C4B H4BB 109.6 . . ?
C3B C4B H4BB 109.6 . . ?
H4BA C4B H4BB 108.1 . . ?
C4B C5B C6B 109(2) . . ?
C4B C5B H5BA 109.9 . . ?
C6B C5B H5BA 109.9 . . ?
C4B C5B H5BB 109.9 . . ?
C6B C5B H5BB 109.9 . . ?
H5BA C5B H5BB 108.3 . . ?
C7B C6B C5B 107(2) . . ?
C7B C6B H6BA 110.3 . . ?
C5B C6B H6BA 110.3 . . ?
C7B C6B H6BB 110.3 . . ?
C5B C6B H6BB 110.3 . . ?
H6BA C6B H6BB 108.5 . . ?
N1B C8B C7B 153(5) . . ?
C8B C7B C6B 103(3) . . ?
C8B C7B H7BA 111.1 . . ?
C6B C7B H7BA 111.1 . . ?
C8B C7B H7BB 111.1 . . ?
C6B C7B H7BB 111.1 . . ?
H7BA C7B H7BB 109.1 . . ?
C309 O4C C2C 122(2) . . ?
O4C C2C C3C 103(2) . . ?
O4C C2C H2CA 111.2 . . ?
C3C C2C H2CA 111.2 . . ?
O4C C2C H2CB 111.2 . . ?
C3C C2C H2CB 111.2 . . ?
H2CA C2C H2CB 109.1 . . ?
C4C C3C C2C 104(2) . . ?
C4C C3C H3CA 110.9 . . ?
C2C C3C H3CA 111.0 . . ?
C4C C3C H3CB 111.0 . . ?
C2C C3C H3CB 111.0 . . ?
H3CA C3C H3CB 109.0 . . ?
C3C C4C C5C 119(3) . . ?
C3C C4C H4CA 107.5 . . ?
C5C C4C H4CA 107.5 . . ?
C3C C4C H4CB 107.5 . . ?
C5C C4C H4CB 107.5 . . ?
H4CA C4C H4CB 107.0 . . ?
C7C C6C C5C 112(4) . . ?
C7C C6C H6CA 109.1 . . ?
C5C C6C H6CA 109.1 . . ?
C7C C6C H6CB 109.1 . . ?
C5C C6C H6CB 109.1 . . ?
H6CA C6C H6CB 107.9 . . ?
C4C C5C C6C 112(3) . . ?
C4C C5C H5CA 109.1 . . ?
C6C C5C H5CA 109.1 . . ?
C4C C5C H5CB 109.1 . . ?
C6C C5C H5CB 109.1 . . ?
H5CA C5C H5CB 107.9 . . ?
C8C C7C C6C 110(4) . . ?
C8C C7C H7CA 109.6 . . ?
C6C C7C H7CA 109.5 . . ?
C8C C7C H7CB 109.6 . . ?
C6C C7C H7CB 109.6 . . ?
H7CA C7C H7CB 108.1 . . ?
N1C C8C C7C 153(10) . . ?
C10D O4D C2D 115(2) . . ?
C3D C2D O4D 105(3) . . ?
C3D C2D H2DA 110.8 . . ?
O4D C2D H2DA 110.8 . . ?
C3D C2D H2DB 110.8 . . ?
O4D C2D H2DB 110.8 . . ?
H2DA C2D H2DB 108.9 . . ?
C2D C3D C4D 116(5) . . ?
C2D C3D H3DA 108.2 . . ?
C4D C3D H3DA 108.2 . . ?
C2D C3D H3DB 108.2 . . ?
C4D C3D H3DB 108.2 . . ?
H3DA C3D H3DB 107.4 . . ?
C3D C4D C5D 110(4) . . ?
C3D C4D H4DA 109.7 . . ?
C5D C4D H4DA 109.7 . . ?
C3D C4D H4DB 109.7 . . ?
C5D C4D H4DB 109.7 . . ?
H4DA C4D H4DB 108.2 . . ?
C6D C5D C4D 119(5) . . ?
C6D C5D H5DA 107.5 . . ?
C4D C5D H5DA 107.5 . . ?
C6D C5D H5DB 107.5 . . ?
C4D C5D H5DB 107.5 . . ?
H5DA C5D H5DB 107.0 . . ?
C5D C6D C7D 121(5) . . ?
C5D C6D H6DA 107.1 . . ?
C7D C6D H6DA 107.1 . . ?
C5D C6D H6DB 107.1 . . ?
C7D C6D H6DB 107.1 . . ?
H6DA C6D H6DB 106.8 . . ?
C8D C7D C6D 116(4) . . ?
C8D C7D H7D1 108.4 . . ?
C6D C7D H7D1 108.4 . . ?
C8D C7D H7D2 108.4 . . ?
C6D C7D H7D2 108.4 . . ?
H7D1 C7D H7D2 107.4 . . ?
N1D C8D C7D 180(7) . . ?
C10F O4F C2F 119.1(15) . . ?
O4F C2F C3F 108.1(17) . . ?
O4F C2F H2FA 110.1 . . ?
C3F C2F H2FA 110.1 . . ?
O4F C2F H2FB 110.1 . . ?
C3F C2F H2FB 110.1 . . ?
H2FA C2F H2FB 108.4 . . ?
C2F C3F C4F 112(2) . . ?
C2F C3F C4V 112(2) . . ?
C2F C3F H3FA 109.2 . . ?
C4F C3F H3FA 109.2 . . ?
C2F C3F H3FB 109.2 . . ?
C4F C3F H3FB 109.2 . . ?
H3FA C3F H3FB 107.9 . . ?
C2F C3F H3FC 109.2 . . ?
C4V C3F H3FC 109.2 . . ?
C2F C3F H3FD 109.2 . . ?
C4V C3F H3FD 109.2 . . ?
H3FC C3F H3FD 107.9 . . ?
C3F C4F C5F 112(3) . . ?
C3F C4F H4FA 109.3 . . ?
C5F C4F H4FA 109.3 . . ?
C3F C4F H4FB 109.3 . . ?
C5F C4F H4FB 109.3 . . ?
H4FA C4F H4FB 108.0 . . ?
C4F C5F C6F 108(3) . . ?
C4F C5F H5FA 110.2 . . ?
C6F C5F H5FA 110.2 . . ?
C4F C5F H5FB 110.2 . . ?
C6F C5F H5FB 110.2 . . ?
H5FA C5F H5FB 108.5 . . ?
C7F C6F C5F 112(3) . . ?
C7F C6F H6FA 109.2 . . ?
C5F C6F H6FA 109.2 . . ?
C7F C6F H6FB 109.2 . . ?
C5F C6F H6FB 109.2 . . ?
H6FA C6F H6FB 107.9 . . ?
C8F C7F C6F 110(3) . . ?
C8F C7F H7FA 109.6 . . ?
C6F C7F H7FA 109.6 . . ?
C8F C7F H7FB 109.6 . . ?
C6F C7F H7FB 109.6 . . ?
H7FA C7F H7FB 108.1 . . ?
N1F C8F C7F 147(5) . . ?
C10G O4G C2G 123(2) . . ?
O4G C2G C3G 105(2) . . ?
O4G C2G H2GA 110.7 . . ?
C3G C2G H2GA 110.7 . . ?
O4G C2G H2GB 110.7 . . ?
C3G C2G H2GB 110.7 . . ?
H2GA C2G H2GB 108.8 . . ?
C4G C3G C2G 117(3) . . ?
C4G C3G H3GA 108.1 . . ?
C2G C3G H3GA 108.1 . . ?
C4G C3G H3GB 108.2 . . ?
C2G C3G H3GB 108.2 . . ?
H3GA C3G H3GB 107.3 . . ?
C3G C4G C5G 116(2) . . ?
C3G C4G H4GA 108.3 . . ?
C5G C4G H4GA 108.3 . . ?
C3G C4G H4GB 108.3 . . ?
C5G C4G H4GB 108.3 . . ?
H4GA C4G H4GB 107.4 . . ?
C6G C5G C4G 120(4) . . ?
C6G C5G H5GA 107.4 . . ?
C4G C5G H5GA 107.4 . . ?
C6G C5G H5GB 107.5 . . ?
C4G C5G H5GB 107.4 . . ?
H5GA C5G H5GB 107.0 . . ?
C5G C6G C7G 116(4) . . ?
C5G C6G H6GA 108.2 . . ?
C7G C6G H6GA 108.2 . . ?
C5G C6G H6GB 108.2 . . ?
C7G C6G H6GB 108.2 . . ?
H6GA C6G H6GB 107.3 . . ?
C8G C7G C6G 110(3) . . ?
C8G C7G H7GA 109.6 . . ?
C6G C7G H7GA 109.6 . . ?
C8G C7G H7GB 109.6 . . ?
C6G C7G H7GB 109.6 . . ?
H7GA C7G H7GB 108.1 . . ?
N1G C8G C7G 164(10) . . ?
C41 O4U C2U 91(4) . . ?
O4U C2U C3U 109(3) . . ?
O4U C2U C41 44(2) . . ?
C3U C2U C41 151(4) . . ?
O4U C2U H2UA 109.8 . . ?
C3U C2U H2UA 109.8 . . ?
C41 C2U H2UA 76.7 . . ?
O4U C2U H2UB 109.8 . . ?
C3U C2U H2UB 109.8 . . ?
C41 C2U H2UB 94.0 . . ?
H2UA C2U H2UB 108.3 . . ?
C2U C3U C4U 113(3) . . ?
C2U C3U H3UA 109.0 . . ?
C4U C3U H3UA 109.0 . . ?
C2U C3U H3UB 109.0 . . ?
C4U C3U H3UB 109.0 . . ?
H3UA C3U H3UB 107.8 . . ?
C7U C6U C5U 110(4) . . ?
C7U C6U H6UA 109.7 . . ?
C5U C6U H6UA 109.7 . . ?
C7U C6U H6UB 109.7 . . ?
C5U C6U H6UB 109.7 . . ?
H6UA C6U H6UB 108.2 . . ?
C5U C4U C3U 113(3) . . ?
C5U C4U H4UA 109.0 . . ?
C3U C4U H4UA 109.0 . . ?
C5U C4U H4UB 109.0 . . ?
C3U C4U H4UB 109.0 . . ?
H4UA C4U H4UB 107.8 . . ?
C4U C5U C6U 111(3) . . ?
C4U C5U H5UA 109.5 . . ?
C6U C5U H5UA 109.5 . . ?
C4U C5U H5UB 109.5 . . ?
C6U C5U H5UB 109.5 . . ?
H5UA C5U H5UB 108.0 . . ?
C8U C7U C6U 104(3) . . ?
C8U C7U H7UA 110.9 . . ?
C6U C7U H7UA 110.9 . . ?
C8U C7U H7UB 110.9 . . ?
C6U C7U H7UB 110.9 . . ?
H7UA C7U H7UB 108.9 . . ?
N1U C8U C7U 125(5) . . ?
C10I O4I C2I 128(3) . . ?
C4I C3I C2I 160(7) . . ?
C4I C3I H3IA 96.3 . . ?
C2I C3I H3IA 96.3 . . ?
C4I C3I H3IB 96.3 . . ?
C2I C3I H3IB 96.3 . . ?
H3IA C3I H3IB 103.4 . . ?
C3I C4I C5I 130(6) . . ?
C3I C4I H4IA 104.7 . . ?
C5I C4I H4IA 104.7 . . ?
C3I C4I H4IB 104.7 . . ?
C5I C4I H4IB 104.7 . . ?
H4IA C4I H4IB 105.7 . . ?
C3I C2I O4I 115(3) . . ?
C3I C2I H2IA 108.6 . . ?
O4I C2I H2IA 108.6 . . ?
C3I C2I H2IB 108.6 . . ?
O4I C2I H2IB 108.6 . . ?
H2IA C2I H2IB 107.6 . . ?
C4I C5I C6I 108(5) . . ?
C4I C5I H5IA 110.1 . . ?
C6I C5I H5IA 110.1 . . ?
C4I C5I H5IB 110.1 . . ?
C6I C5I H5IB 110.1 . . ?
H5IA C5I H5IB 108.4 . . ?
C7I C6I C5I 116(6) . . ?
C7I C6I H6IA 108.2 . . ?
C5I C6I H6IA 108.2 . . ?
C7I C6I H6IB 108.2 . . ?
C5I C6I H6IB 108.2 . . ?
H6IA C6I H6IB 107.4 . . ?
N1I C8I C7I 156(10) . . ?
C8I C7I C6I 114(5) . . ?
C8I C7I H7IA 108.7 . . ?
C6I C7I H7IA 108.7 . . ?
C8I C7I H7IB 108.7 . . ?
C6I C7I H7IB 108.7 . . ?
H7IA C7I H7IB 107.6 . . ?
C10J O4J C2J 120.6(18) . . ?
O4J C2J C3J 109(2) . . ?
O4J C2J C3W 109(3) . . ?
O4J C2J H2JA 109.8 . . ?
C3J C2J H2JA 109.8 . . ?
O4J C2J H2JB 109.8 . . ?
C3J C2J H2JB 109.8 . . ?
H2JA C2J H2JB 108.2 . . ?
O4J C2J H2JC 109.9 . . ?
C3W C2J H2JC 109.9 . . ?
O4J C2J H2JD 109.9 . . ?
C3W C2J H2JD 109.9 . . ?
H2JC C2J H2JD 108.3 . . ?
C3J C4J C5J 114(2) . . ?
C3J C4J H4JA 108.8 . . ?
C5J C4J H4JA 108.8 . . ?
C3J C4J H4JB 108.8 . . ?
C5J C4J H4JB 108.8 . . ?
H4JA C4J H4JB 107.6 . . ?
C6J C5J C4J 114(2) . . ?
C6J C5J H5JA 108.8 . . ?
C4J C5J H5JA 108.8 . . ?
C6J C5J H5JB 108.8 . . ?
C4J C5J H5JB 108.8 . . ?
H5JA C5J H5JB 107.7 . . ?
C5J C6J C7J 112(3) . . ?
C5J C6J H6JA 109.3 . . ?
C7J C6J H6JA 109.3 . . ?
C5J C6J H6JB 109.3 . . ?
C7J C6J H6JB 109.2 . . ?
H6JA C6J H6JB 107.9 . . ?
C8J C7J C6J 109(2) . . ?
C8J C7J H7JA 109.8 . . ?
C6J C7J H7JA 109.8 . . ?
C8J C7J H7JB 109.8 . . ?
C6J C7J H7JB 109.8 . . ?
H7JA C7J H7JB 108.2 . . ?
N1J C8J C7J 161(7) . . ?
C2J C3J C4J 115(2) . . ?
C2J C3J H3JA 108.4 . . ?
C4J C3J H3JA 108.4 . . ?
C2J C3J H3JB 108.4 . . ?
C4J C3J H3JB 108.4 . . ?
H3JA C3J H3JB 107.5 . . ?
O4K C2K C3K 104.0(17) . . ?
O4K C2K H2KA 111.0 . . ?
C3K C2K H2KA 111.0 . . ?
O4K C2K H2KB 111.0 . . ?
C3K C2K H2KB 111.0 . . ?
H2KA C2K H2KB 109.0 . . ?
C4K C3K C2K 110(2) . . ?
C4K C3K H3KA 109.6 . . ?
C2K C3K H3KA 109.6 . . ?
C4K C3K H3KB 109.6 . . ?
C2K C3K H3KB 109.6 . . ?
H3KA C3K H3KB 108.1 . . ?
C3K C4K C5K 111(2) . . ?
C3K C4K H4KA 109.4 . . ?
C5K C4K H4KA 109.4 . . ?
C3K C4K H4KB 109.4 . . ?
C5K C4K H4KB 109.4 . . ?
H4KA C4K H4KB 108.0 . . ?
C6K C5K C4K 107(2) . . ?
C6K C5K H5KA 110.4 . . ?
C4K C5K H5KA 110.4 . . ?
C6K C5K H5KB 110.4 . . ?
C4K C5K H5KB 110.4 . . ?
H5KA C5K H5KB 108.6 . . ?
C5K C6K C7K 112(3) . . ?
C5K C6K H6KA 109.2 . . ?
C7K C6K H6KA 109.2 . . ?
C5K C6K H6KB 109.2 . . ?
C7K C6K H6KB 109.2 . . ?
H6KA C6K H6KB 107.9 . . ?
C8K C7K C6K 107(3) . . ?
C8K C7K H7KA 110.3 . . ?
C6K C7K H7KA 110.3 . . ?
C8K C7K H7KB 110.3 . . ?
C6K C7K H7KB 110.3 . . ?
H7KA C7K H7KB 108.6 . . ?
N1K C8K C7K 142(5) . . ?
C129 O4K C2K 115.6(17) . . ?
C2M O4M C246 139(2) . . ?
O4M C2M C3M 116(3) . . ?
O4M C2M C3Y 122(2) . . ?
O4M C2M H2MA 108.2 . . ?
C3M C2M H2MA 108.2 . . ?
O4M C2M H2MB 108.2 . . ?
C3M C2M H2MB 108.2 . . ?
H2MA C2M H2MB 107.3 . . ?
O4M C2M H2MC 106.9 . . ?
C3Y C2M H2MC 106.9 . . ?
O4M C2M H2MD 106.9 . . ?
C3Y C2M H2MD 106.9 . . ?
H2MC C2M H2MD 106.7 . . ?
C2M C3M C4M 118(3) . . ?
C2M C3M H3MA 107.9 . . ?
C4M C3M H3MA 107.9 . . ?
C2M C3M H3MB 107.9 . . ?
C4M C3M H3MB 107.9 . . ?
H3MA C3M H3MB 107.2 . . ?
C3M C4M C5M 114(3) . . ?
C3M C4M H4MA 108.7 . . ?
C5M C4M H4MA 108.7 . . ?
C3M C4M H4MB 108.7 . . ?
C5M C4M H4MB 108.7 . . ?
H4MA C4M H4MB 107.6 . . ?
C4M C5M C6M 115(3) . . ?
C4M C5M H5MA 108.5 . . ?
C6M C5M H5MA 108.5 . . ?
C4M C5M H5MB 108.5 . . ?
C6M C5M H5MB 108.5 . . ?
H5MA C5M H5MB 107.5 . . ?
C5M C6M C7M 118(3) . . ?
C5M C6M H6MA 107.9 . . ?
C7M C6M H6MA 107.9 . . ?
C5M C6M H6MB 107.9 . . ?
C7M C6M H6MB 107.9 . . ?
H6MA C6M H6MB 107.2 . . ?
C8M C7M C6M 116(3) . . ?
C8M C7M H7MA 108.4 . . ?
C6M C7M H7MA 108.4 . . ?
C8M C7M H7MB 108.4 . . ?
C6M C7M H7MB 108.4 . . ?
H7MA C7M H7MB 107.4 . . ?
N1M C8M C7M 154(6) . . ?
C138 O4N C2N 119.3(19) . . ?
O4N C2N C3N 104.5(19) . . ?
O4N C2N H2NA 110.8 . . ?
C3N C2N H2NA 110.8 . . ?
O4N C2N H2NB 110.8 . . ?
C3N C2N H2NB 110.8 . . ?
H2NA C2N H2NB 108.9 . . ?
C2N C3N C4N 114(3) . . ?
C2N C3N H3NA 108.7 . . ?
C4N C3N H3NA 108.7 . . ?
C2N C3N H3NB 108.7 . . ?
C4N C3N H3NB 108.7 . . ?
H3NA C3N H3NB 107.6 . . ?
C3N C4N C5N 108(3) . . ?
C3N C4N H4NA 110.1 . . ?
C5N C4N H4NA 110.1 . . ?
C3N C4N H4NB 110.1 . . ?
C5N C4N H4NB 110.1 . . ?
H4NA C4N H4NB 108.4 . . ?
C6N C5N C4N 113(3) . . ?
C6N C5N H5NA 109.0 . . ?
C4N C5N H5NA 109.0 . . ?
C6N C5N H5NB 109.0 . . ?
C4N C5N H5NB 109.0 . . ?
H5NA C5N H5NB 107.8 . . ?
C5N C6N C7N 111(3) . . ?
C5N C6N H6NA 109.5 . . ?
C7N C6N H6NA 109.5 . . ?
C5N C6N H6NB 109.5 . . ?
C7N C6N H6NB 109.5 . . ?
H6NA C6N H6NB 108.1 . . ?
C8N C7N C6N 112(3) . . ?
C8N C7N H7NA 109.2 . . ?
C6N C7N H7NA 109.2 . . ?
C8N C7N H7NB 109.2 . . ?
C6N C7N H7NB 109.2 . . ?
H7NA C7N H7NB 107.9 . . ?
N1N C8N C7N 152(7) . . ?
C52 O4O C2O 112.4(17) . . ?
O4O C2O C3O 103.8(17) . . ?
O4O C2O H2OA 111.0 . . ?
C3O C2O H2OA 111.0 . . ?
O4O C2O H2OB 111.0 . . ?
C3O C2O H2OB 111.0 . . ?
H2OA C2O H2OB 109.0 . . ?
C2O C3O C4O 110(2) . . ?
C2O C3O H3OA 109.7 . . ?
C4O C3O H3OA 109.7 . . ?
C2O C3O H3OB 109.7 . . ?
C4O C3O H3OB 109.8 . . ?
H3OA C3O H3OB 108.2 . . ?
C5O C4O C3O 110(2) . . ?
C5O C4O H4OA 109.6 . . ?
C3O C4O H4OA 109.6 . . ?
C5O C4O H4OB 109.6 . . ?
C3O C4O H4OB 109.6 . . ?
H4OA C4O H4OB 108.1 . . ?
C4O C5O C6O 114(2) . . ?
C4O C5O H5OA 108.8 . . ?
C6O C5O H5OA 108.8 . . ?
C4O C5O H5OB 108.8 . . ?
C6O C5O H5OB 108.8 . . ?
H5OA C5O H5OB 107.7 . . ?
C5O C6O C7O 107(3) . . ?
C5O C6O H6OA 110.3 . . ?
C7O C6O H6OA 110.3 . . ?
C5O C6O H6OB 110.3 . . ?
C7O C6O H6OB 110.3 . . ?
H6OA C6O H6OB 108.5 . . ?
C8O C7O C6O 110(3) . . ?
C8O C7O H7OA 109.6 . . ?
C6O C7O H7OA 109.6 . . ?
C8O C7O H7OB 109.6 . . ?
C6O C7O H7OB 109.6 . . ?
H7OA C7O H7OB 108.1 . . ?
N1O C8O C7O 129(6) . . ?
C102 O4P C2P 115.4(17) . . ?
O4P C2P C3P 106.2(17) . . ?
O4P C2P H2PA 110.5 . . ?
C3P C2P H2PA 110.5 . . ?
O4P C2P H2PB 110.5 . . ?
C3P C2P H2PB 110.5 . . ?
H2PA C2P H2PB 108.7 . . ?
C2P C3P C4P 109(2) . . ?
C2P C3P H3PA 110.0 . . ?
C4P C3P H3PA 110.0 . . ?
C2P C3P H3PB 110.0 . . ?
C4P C3P H3PB 110.0 . . ?
H3PA C3P H3PB 108.4 . . ?
C5P C4P C3P 114(2) . . ?
C5P C4P H4PA 108.7 . . ?
C3P C4P H4PA 108.7 . . ?
C5P C4P H4PB 108.7 . . ?
C3P C4P H4PB 108.7 . . ?
H4PA C4P H4PB 107.6 . . ?
C4P C5P C6P 123(3) . . ?
C4P C5P H5PA 106.7 . . ?
C6P C5P H5PA 106.7 . . ?
C4P C5P H5PB 106.7 . . ?
C6P C5P H5PB 106.7 . . ?
H5PA C5P H5PB 106.6 . . ?
C7P C6P C5P 115(3) . . ?
C7P C6P H6PA 108.4 . . ?
C5P C6P H6PA 108.4 . . ?
C7P C6P H6PB 108.4 . . ?
C5P C6P H6PB 108.4 . . ?
H6PA C6P H6PB 107.5 . . ?
C8P C7P C6P 115(3) . . ?
C8P C7P H7PA 108.4 . . ?
C6P C7P H7PA 108.4 . . ?
C8P C7P H7PB 108.4 . . ?
C6P C7P H7PB 108.4 . . ?
H7PA C7P H7PB 107.5 . . ?
N1P C8P C7P 168(6) . . ?
C10Q O4Q C2Q 116.8(17) . . ?
O4Q C2Q C3Q 105(3) . . ?
O4Q C2Q H2QA 110.7 . . ?
C3Q C2Q H2QA 110.7 . . ?
O4Q C2Q H2QB 110.7 . . ?
C3Q C2Q H2QB 110.7 . . ?
H2QA C2Q H2QB 108.8 . . ?
C4Q C3Q C2Q 113(3) . . ?
C4Q C3Q H3QA 109.0 . . ?
C2Q C3Q H3QA 109.0 . . ?
C4Q C3Q H3QB 109.0 . . ?
C2Q C3Q H3QB 109.0 . . ?
H3QA C3Q H3QB 107.8 . . ?
C3Q C4Q C5Q 125(4) . . ?
C3Q C4Q H4QA 106.0 . . ?
C5Q C4Q H4QA 106.1 . . ?
C3Q C4Q H4QB 106.1 . . ?
C5Q C4Q H4QB 106.0 . . ?
H4QA C4Q H4QB 106.3 . . ?
C4Q C5Q C6Q 116(4) . . ?
C4Q C5Q H5QA 108.4 . . ?
C6Q C5Q H5QA 108.4 . . ?
C4Q C5Q H5QB 108.4 . . ?
C6Q C5Q H5QB 108.4 . . ?
H5QA C5Q H5QB 107.4 . . ?
C7Q C6Q C5Q 123(5) . . ?
C7Q C6Q H6QA 106.5 . . ?
C5Q C6Q H6QA 106.5 . . ?
C7Q C6Q H6QB 106.5 . . ?
C5Q C6Q H6QB 106.5 . . ?
H6QA C6Q H6QB 106.5 . . ?
C6Q C7Q C8Q 109(4) . . ?
C6Q C7Q H7QA 109.8 . . ?
C8Q C7Q H7QA 109.8 . . ?
C6Q C7Q H7QB 109.8 . . ?
C8Q C7Q H7QB 109.8 . . ?
H7QA C7Q H7QB 108.2 . . ?
N1Q C8Q C7Q 147(8) . . ?
C29 O4R C2R 118.8(15) . . ?
O4R C2R C3R 105.2(16) . . ?
O4R C2R H2RA 110.7 . . ?
C3R C2R H2RA 110.7 . . ?
O4R C2R H2RB 110.7 . . ?
C3R C2R H2RB 110.7 . . ?
H2RA C2R H2RB 108.8 . . ?
C4R C3R C2R 109(2) . . ?
C4R C3R H3RA 109.9 . . ?
C2R C3R H3RA 109.9 . . ?
C4R C3R H3RB 109.9 . . ?
C2R C3R H3RB 109.9 . . ?
H3RA C3R H3RB 108.3 . . ?
C3R C4R C5R 122(3) . . ?
C3R C4R H4RA 106.8 . . ?
C5R C4R H4RA 106.8 . . ?
C3R C4R H4RB 106.8 . . ?
C5R C4R H4RB 106.8 . . ?
H4RA C4R H4RB 106.6 . . ?
C4R C5R C6R 112(3) . . ?
C4R C5R H5RA 109.1 . . ?
C6R C5R H5RA 109.1 . . ?
C4R C5R H5RB 109.1 . . ?
C6R C5R H5RB 109.1 . . ?
H5RA C5R H5RB 107.9 . . ?
C7R C6R C5R 121(3) . . ?
C7R C6R H6RA 107.0 . . ?
C5R C6R H6RA 107.0 . . ?
C7R C6R H6RB 107.0 . . ?
C5R C6R H6RB 107.0 . . ?
H6RA C6R H6RB 106.8 . . ?
C8R C7R C6R 116(3) . . ?
C8R C7R H7RA 108.4 . . ?
C6R C7R H7RA 108.4 . . ?
C8R C7R H7RB 108.4 . . ?
C6R C7R H7RB 108.4 . . ?
H7RA C7R H7RB 107.4 . . ?
N1R C8R C7R 150(5) . . ?
C237 O4T C2T 118.0(14) . . ?
O4T C2T C3T 107.5(15) . . ?
O4T C2T H2TA 110.2 . . ?
C3T C2T H2TA 110.2 . . ?
O4T C2T H2TB 110.2 . . ?
C3T C2T H2TB 110.2 . . ?
H2TA C2T H2TB 108.5 . . ?
C2T C3T C4T 118.0(19) . . ?
C2T C3T H3TA 107.8 . . ?
C4T C3T H3TA 107.8 . . ?
C2T C3T H3TB 107.8 . . ?
C4T C3T H3TB 107.8 . . ?
H3TA C3T H3TB 107.2 . . ?
C3T C4T C5T 113(2) . . ?
C3T C4T H4TA 109.0 . . ?
C5T C4T H4TA 109.0 . . ?
C3T C4T H4TB 109.0 . . ?
C5T C4T H4TB 109.0 . . ?
H4TA C4T H4TB 107.8 . . ?
C6T C5T C4T 115(3) . . ?
C6T C5T H5TA 108.6 . . ?
C4T C5T H5TA 108.6 . . ?
C6T C5T H5TB 108.6 . . ?
C4T C5T H5TB 108.6 . . ?
H5TA C5T H5TB 107.5 . . ?
C7T C6T C5T 116(3) . . ?
C7T C6T H6TA 108.4 . . ?
C5T C6T H6TA 108.4 . . ?
C7T C6T H6TB 108.4 . . ?
C5T C6T H6TB 108.4 . . ?
H6TA C6T H6TB 107.4 . . ?
C6T C7T C8T 107(3) . . ?
C6T C7T H7TA 110.3 . . ?
C8T C7T H7TA 110.3 . . ?
C6T C7T H7TB 110.3 . . ?
C8T C7T H7TB 110.3 . . ?
H7TA C7T H7TB 108.5 . . ?
N1T C8T C7T 145(5) . . ?
C2 O4Z C2Z 117.1(15) . . ?
O4Z C2Z C3Z 107.1(15) . . ?
O4Z C2Z H2ZA 110.3 . . ?
C3Z C2Z H2ZA 110.3 . . ?
O4Z C2Z H2ZB 110.3 . . ?
C3Z C2Z H2ZB 110.3 . . ?
H2ZA C2Z H2ZB 108.5 . . ?
C2Z C3Z C4Z 108.9(18) . . ?
C2Z C3Z H3ZA 109.9 . . ?
C4Z C3Z H3ZA 109.9 . . ?
C2Z C3Z H3ZB 109.9 . . ?
C4Z C3Z H3ZB 109.9 . . ?
H3ZA C3Z H3ZB 108.3 . . ?
C5Z C4Z C3Z 110.1(18) . . ?
C5Z C4Z H4ZA 109.6 . . ?
C3Z C4Z H4ZA 109.6 . . ?
C5Z C4Z H4ZB 109.6 . . ?
C3Z C4Z H4ZB 109.6 . . ?
H4ZA C4Z H4ZB 108.2 . . ?
C6Z C5Z C4Z 114(2) . . ?
C6Z C5Z H5ZA 108.8 . . ?
C4Z C5Z H5ZA 108.8 . . ?
C6Z C5Z H5ZB 108.8 . . ?
C4Z C5Z H5ZB 108.8 . . ?
H5ZA C5Z H5ZB 107.7 . . ?
C7Z C6Z C5Z 115(2) . . ?
C7Z C6Z H6ZA 108.6 . . ?
C5Z C6Z H6ZA 108.6 . . ?
C7Z C6Z H6ZB 108.6 . . ?
C5Z C6Z H6ZB 108.6 . . ?
H6ZA C6Z H6ZB 107.6 . . ?
C6Z C7Z C8Z 106(2) . . ?
C6Z C7Z H7ZA 110.5 . . ?
C8Z C7Z H7ZA 110.5 . . ?
C6Z C7Z H7ZB 110.5 . . ?
C8Z C7Z H7ZB 110.5 . . ?
H7ZA C7Z H7ZB 108.7 . . ?
N1Z C8Z C7Z 164(5) . . ?
C10X O4X C2X 124(2) . . ?
C13X C12X C11X 119.3(13) . . ?
C13X C12X H12X 120.3 . . ?
C11X C12X H12X 120.4 . . ?
N2X C13X C286 121(3) . . ?
N2X C13X C12X 125.4(13) . . ?
C286 C13X C12X 112(3) . . ?
C10X C11X C12X 116.0(13) . . ?
C10X C11X H11X 122.0 . . ?
C12X C11X H11X 122.0 . . ?
O4X C10X C9X 114(3) . . ?
O4X C10X C11X 126(3) . . ?
C9X C10X C11X 120.2(12) . . ?
N2X C9X C10X 124.1(12) . . ?
N2X C9X H9X 117.9 . . ?
C10X C9X H9X 117.9 . . ?
C9X N2X C13X 114.9(12) . . ?
C9X N2X Cd2 131(2) . . ?
C13X N2X Cd2 113(2) . . ?
C2X C3X C4X 118(3) . . ?
C2X C3X H3XA 107.9 . . ?
C4X C3X H3XA 107.9 . . ?
C2X C3X H3XB 107.9 . . ?
C4X C3X H3XB 107.9 . . ?
H3XA C3X H3XB 107.2 . . ?
C5X C4X C3X 112(3) . . ?
C5X C4X H4XA 109.2 . . ?
C3X C4X H4XA 109.2 . . ?
C5X C4X H4XB 109.2 . . ?
C3X C4X H4XB 109.2 . . ?
H4XA C4X H4XB 107.9 . . ?
O4X C2X C3X 109(3) . . ?
O4X C2X H2XA 110.0 . . ?
C3X C2X H2XA 110.0 . . ?
O4X C2X H2XB 110.0 . . ?
C3X C2X H2XB 110.0 . . ?
H2XA C2X H2XB 108.3 . . ?
C6X C5X C4X 119(3) . . ?
C6X C5X H5XA 107.7 . . ?
C4X C5X H5XA 107.7 . . ?
C6X C5X H5XB 107.7 . . ?
C4X C5X H5XB 107.7 . . ?
H5XA C5X H5XB 107.1 . . ?
C5X C6X C7X 119(4) . . ?
C5X C6X H6XA 107.5 . . ?
C7X C6X H6XA 107.5 . . ?
C5X C6X H6XB 107.5 . . ?
C7X C6X H6XB 107.5 . . ?
H6XA C6X H6XB 107.0 . . ?
N1X C8X C7X 158(7) . . ?
C8X C7X C6X 109(3) . . ?
C8X C7X H7XA 109.9 . . ?
C6X C7X H7XA 109.9 . . ?
C8X C7X H7XB 109.9 . . ?
C6X C7X H7XB 109.9 . . ?
H7XA C7X H7XB 108.3 . . ?
C41 O4H C2H 129(5) . . ?
O4H C2H C3H 110(3) . . ?
O4H C2H H2HA 109.7 . . ?
C3H C2H H2HA 109.7 . . ?
O4H C2H H2HB 109.7 . . ?
C3H C2H H2HB 109.7 . . ?
H2HA C2H H2HB 108.2 . . ?
C2H C3H C4H 114(3) . . ?
C2H C3H H3HA 108.6 . . ?
C4H C3H H3HA 108.6 . . ?
C2H C3H H3HB 108.6 . . ?
C4H C3H H3HB 108.6 . . ?
H3HA C3H H3HB 107.6 . . ?
C3H C4H C5H 115(3) . . ?
C3H C4H H4HA 108.6 . . ?
C5H C4H H4HA 108.6 . . ?
C3H C4H H4HB 108.6 . . ?
C5H C4H H4HB 108.6 . . ?
H4HA C4H H4HB 107.5 . . ?
C6H C5H C4H 112(3) . . ?
C6H C5H H5HA 109.3 . . ?
C4H C5H H5HA 109.3 . . ?
C6H C5H H5HB 109.3 . . ?
C4H C5H H5HB 109.3 . . ?
H5HA C5H H5HB 107.9 . . ?
N1H C8H C7H 152(7) . . ?
C8H C7H C6H 109(3) . . ?
C8H C7H H7HA 109.9 . . ?
C6H C7H H7HA 109.9 . . ?
C8H C7H H7HB 109.9 . . ?
C6H C7H H7HB 109.9 . . ?
H7HA C7H H7HB 108.3 . . ?
C5H C6H C7H 112(3) . . ?
C5H C6H H6HA 109.2 . . ?
C7H C6H H6HA 109.2 . . ?
C5H C6H H6HB 109.2 . . ?
C7H C6H H6HB 109.2 . . ?
H6HA C6H H6HB 107.9 . . ?
C5V C4V C3F 113(3) . . ?
C5V C4V H4VA 109.0 . . ?
C3F C4V H4VA 109.0 . . ?
C5V C4V H4VB 109.0 . . ?
C3F C4V H4VB 109.0 . . ?
H4VA C4V H4VB 107.8 . . ?
C5V C6V C7V 110(3) . . ?
C5V C6V H6VA 109.7 . . ?
C7V C6V H6VA 109.7 . . ?
C5V C6V H6VB 109.7 . . ?
C7V C6V H6VB 109.7 . . ?
H6VA C6V H6VB 108.2 . . ?
C4V C5V C6V 113(3) . . ?
C4V C5V H5VA 109.0 . . ?
C6V C5V H5VA 109.0 . . ?
C4V C5V H5VB 109.0 . . ?
C6V C5V H5VB 109.0 . . ?
H5VA C5V H5VB 107.8 . . ?
C8V C7V C6V 108(3) . . ?
C8V C7V H7VA 110.0 . . ?
C6V C7V H7VA 110.0 . . ?
C8V C7V H7VB 110.0 . . ?
C6V C7V H7VB 110.0 . . ?
H7VA C7V H7VB 108.4 . . ?
N1V C8V C7V 168(7) . . ?
C4W C3W C2J 116(3) . . ?
C4W C3W H3WA 108.3 . . ?
C2J C3W H3WA 108.3 . . ?
C4W C3W H3WB 108.3 . . ?
C2J C3W H3WB 108.3 . . ?
H3WA C3W H3WB 107.4 . . ?
C8W C7W C6W 112(4) . . ?
C8W C7W H7WA 109.3 . . ?
C6W C7W H7WA 109.3 . . ?
C8W C7W H7WB 109.3 . . ?
C6W C7W H7WB 109.3 . . ?
H7WA C7W H7WB 107.9 . . ?
N1W C8W C7W 166(10) . . ?
C5W C6W C7W 109(4) . . ?
C5W C6W H6WA 109.8 . . ?
C7W C6W H6WA 109.8 . . ?
C5W C6W H6WB 109.8 . . ?
C7W C6W H6WB 109.8 . . ?
H6WA C6W H6WB 108.3 . . ?
C5W C4W C3W 117(3) . . ?
C5W C4W H4WA 108.1 . . ?
C3W C4W H4WA 108.1 . . ?
C5W C4W H4WB 108.1 . . ?
C3W C4W H4WB 108.1 . . ?
H4WA C4W H4WB 107.3 . . ?
C4W C5W C6W 116(4) . . ?
C4W C5W H5WA 108.3 . . ?
C6W C5W H5WA 108.3 . . ?
C4W C5W H5WB 108.3 . . ?
C6W C5W H5WB 108.3 . . ?
H5WA C5W H5WB 107.4 . . ?
C8Y C7Y C6Y 114(4) . . ?
C8Y C7Y H7YA 108.7 . . ?
C6Y C7Y H7YA 108.7 . . ?
C8Y C7Y H7YB 108.7 . . ?
C6Y C7Y H7YB 108.7 . . ?
H7YA C7Y H7YB 107.6 . . ?
C5Y C6Y C7Y 120(4) . . ?
C5Y C6Y H6YA 107.3 . . ?
C7Y C6Y H6YA 107.3 . . ?
C5Y C6Y H6YB 107.3 . . ?
C7Y C6Y H6YB 107.3 . . ?
H6YA C6Y H6YB 106.9 . . ?
C2M C3Y C4Y 119(3) . . ?
C2M C3Y H3YA 107.6 . . ?
C4Y C3Y H3YA 107.6 . . ?
C2M C3Y H3YB 107.6 . . ?
C4Y C3Y H3YB 107.6 . . ?
H3YA C3Y H3YB 107.0 . . ?
C5Y C4Y C3Y 115(3) . . ?
C5Y C4Y H4YA 108.6 . . ?
C3Y C4Y H4YA 108.6 . . ?
C5Y C4Y H4YB 108.6 . . ?
C3Y C4Y H4YB 108.6 . . ?
H4YA C4Y H4YB 107.6 . . ?
C6Y C5Y C4Y 130(4) . . ?
C6Y C5Y H5YA 104.7 . . ?
C4Y C5Y H5YA 104.7 . . ?
C6Y C5Y H5YB 104.7 . . ?
C4Y C5Y H5YB 104.7 . . ?
H5YA C5Y H5YB 105.7 . . ?
N1Y C8Y C7Y 158(8) . . ?
O2A S1A O3A 115.0(9) . . ?
O2A S1A O1A 112.6(7) . . ?
O3A S1A O1A 115.0(7) . . ?
O2A S1A C1A 106.1(8) . . ?
O3A S1A C1A 102.2(7) . . ?
O1A S1A C1A 104.3(6) . . ?
F3A C1A F2A 109.2(16) . . ?
F3A C1A F1A 111.8(15) . . ?
F2A C1A F1A 115.4(15) . . ?
F3A C1A S1A 107.0(11) . . ?
F2A C1A S1A 107.2(11) . . ?
F1A C1A S1A 105.7(10) . . ?
O1B S1B O2B 117.4(13) . . ?
O1B S1B O3B 118.3(12) . . ?
O2B S1B O3B 113.6(10) . . ?
O1B S1B C1B 102.0(9) . . ?
O2B S1B C1B 106.2(10) . . ?
O3B S1B C1B 94.8(9) . . ?
F1B C1B F3B 112.4(18) . . ?
F1B C1B F2B 117.1(19) . . ?
F3B C1B F2B 109.6(16) . . ?
F1B C1B S1B 106.7(14) . . ?
F3B C1B S1B 104.8(13) . . ?
F2B C1B S1B 105.2(12) . . ?
O2C S1C O3C 132.4(14) . . ?
O2C S1C O1C 99.2(14) . . ?
O3C S1C O1C 107.0(13) . . ?
O2C S1C C1C 110.4(12) . . ?
O3C S1C C1C 106.6(10) . . ?
O1C S1C C1C 94.3(12) . . ?
F2C C1C F1C 117.1(19) . . ?
F2C C1C F3C 111.0(19) . . ?
F1C C1C F3C 104.1(17) . . ?
F2C C1C S1C 109.3(15) . . ?
F1C C1C S1C 109.1(14) . . ?
F3C C1C S1C 105.5(14) . . ?
F3D C1D F1D 117(2) . . ?
F3D C1D F2D 113(2) . . ?
F1D C1D F2D 113(2) . . ?
F3D C1D S1D 107(2) . . ?
F1D C1D S1D 102.7(17) . . ?
F2D C1D S1D 102.8(17) . . ?
O2D S1D O3D 128.9(18) . . ?
O2D S1D O1D 102.6(18) . . ?
O3D S1D O1D 111.0(19) . . ?
O2D S1D C1D 113.4(13) . . ?
O3D S1D C1D 102.6(16) . . ?
O1D S1D C1D 92.6(14) . . ?
O1DD S1DD O3DD 114(3) . . ?
O1DD S1DD O2DD 121(3) . . ?
O3DD S1DD O2DD 109(2) . . ?
O1DD S1DD C1DD 102.8(19) . . ?
O3DD S1DD C1DD 108.1(19) . . ?
O2DD S1DD C1DD 99(2) . . ?
F3DD C1DD F2DD 117(3) . . ?
F3DD C1DD F1DD 107(3) . . ?
F2DD C1DD F1DD 112(3) . . ?
F3DD C1DD S1DD 110(2) . . ?
F2DD C1DD S1DD 106(2) . . ?
F1DD C1DD S1DD 103.8(19) . . ?
O1E S1E O3E 123.5(12) . . ?
O1E S1E O2E 113.4(12) . . ?
O3E S1E O2E 111.4(12) . . ?
O1E S1E C1E 105.1(12) . . ?
O3E S1E C1E 103.4(11) . . ?
O2E S1E C1E 95.0(10) . . ?
F2E C1E F3E 122(3) . . ?
F2E C1E F1E 119(2) . . ?
F3E C1E F1E 111(2) . . ?
F2E C1E S1E 95.9(17) . . ?
F3E C1E S1E 101.8(18) . . ?
F1E C1E S1E 99.7(17) . . ?
O3F S1F O2F 111.2(17) . . ?
O3F S1F O1F 122.1(16) . . ?
O2F S1F O1F 112.1(15) . . ?
O3F S1F C1F 107.1(14) . . ?
O2F S1F C1F 102.5(14) . . ?
O1F S1F C1F 99.1(14) . . ?
F3F C1F F2F 127(3) . . ?
F3F C1F F1F 109(2) . . ?
F2F C1F F1F 106(2) . . ?
F3F C1F S1F 105.2(18) . . ?
F2F C1F S1F 101.6(18) . . ?
F1F C1F S1F 107.8(18) . . ?
O3FF S1FF O1FF 116(2) . . ?
O3FF S1FF O2FF 121(2) . . ?
O1FF S1FF O2FF 106(2) . . ?
O3FF S1FF C1FF 108(2) . . ?
O1FF S1FF C1FF 103.1(16) . . ?
O2FF S1FF C1FF 101.0(17) . . ?
F3FF C1FF F2FF 109(2) . . ?
F3FF C1FF F1FF 106(2) . . ?
F2FF C1FF F1FF 111(3) . . ?
F3FF C1FF S1FF 113.7(19) . . ?
F2FF C1FF S1FF 108.7(18) . . ?
F1FF C1FF S1FF 108(2) . . ?
O3H S1H O1H 132(3) . . ?
O3H S1H O2H 114(3) . . ?
O1H S1H O2H 110(2) . . ?
O3H S1H C1H 97(2) . . ?
O1H S1H C1H 99(2) . . ?
O2H S1H C1H 91.9(15) . . ?
F3H C1H F2H 116(2) . . ?
F3H C1H F1H 108(2) . . ?
F2H C1H F1H 115(3) . . ?
F3H C1H S1H 111(2) . . ?
F2H C1H S1H 108.2(18) . . ?
F1H C1H S1H 98.0(19) . . ?
O1HH S1HH O2HH 118(3) . . ?
O1HH S1HH O3HH 119(3) . . ?
O2HH S1HH O3HH 118(3) . . ?
O1HH S1HH C1HH 104(3) . . ?
O2HH S1HH C1HH 98(2) . . ?
O3HH S1HH C1HH 90.8(19) . . ?
F3HH C1HH F2HH 108(3) . . ?
F3HH C1HH F1HH 112(3) . . ?
F2HH C1HH F1HH 113(3) . . ?
F3HH C1HH S1HH 112(3) . . ?
F2HH C1HH S1HH 109(3) . . ?
F1HH C1HH S1HH 102(2) . . ?
O1I S1I O2I 122(3) . . ?
O1I S1I O3I 117(2) . . ?
O2I S1I O3I 113(2) . . ?
O1I S1I C1I 104.8(19) . . ?
O2I S1I C1I 100(2) . . ?
O3I S1I C1I 93.8(17) . . ?
F3I C1I F1I 108(3) . . ?
F3I C1I F2I 114(3) . . ?
F1I C1I F2I 113(3) . . ?
F3I C1I S1I 109(2) . . ?
F1I C1I S1I 103(2) . . ?
F2I C1I S1I 109(2) . . ?
O3G S1G O1G 117(3) . . ?
O3G S1G O2G 119(3) . . ?
O1G S1G O2G 111(2) . . ?
O3G S1G C1G 108(2) . . ?
O1G S1G C1G 98.8(19) . . ?
O2G S1G C1G 99.4(19) . . ?
F1G C1G F3G 120(3) . . ?
F1G C1G F2G 105(3) . . ?
F3G C1G F2G 105(3) . . ?
F1G C1G S1G 111(2) . . ?
F3G C1G S1G 105(2) . . ?
F2G C1G S1G 110(2) . . ?
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 N1 2.326(13) . ?
Cd1 N19 2.345(14) . ?
Cd1 N33 2.357(16) . ?
Cd1 N2 2.358(13) . ?
Cd1 N34 2.366(13) . ?
Cd1 N18 2.370(14) . ?
Cd2 N2I 2.211(17) . ?
Cd2 N5 2.263(18) . ?
Cd2 N2X 2.271(18) . ?
Cd2 N6 2.320(16) . ?
Cd2 N2J 2.350(16) . ?
Cd2 N24 2.382(18) . ?
Cd2 N39 2.401(16) . ?
Cd3 N20 2.270(19) . ?
Cd3 N2F 2.287(13) . ?
Cd3 N11 2.307(16) . ?
Cd3 N35 2.366(16) . ?
Cd3 N2D 2.383(16) . ?
Cd3 N2G 2.384(16) . ?
Cd4 N31 2.316(11) . ?
Cd4 N4 2.336(11) . ?
Cd4 N30 2.343(10) . ?
Cd4 N3 2.358(11) . ?
Cd4 N16 2.359(11) . ?
Cd4 N15 2.378(10) . ?
Cd5 N9 2.317(11) . ?
Cd5 N10 2.341(11) . ?
Cd5 N41 2.347(13) . ?
Cd5 N40 2.366(11) . ?
Cd5 N26 2.368(12) . ?
Cd5 N25 2.392(11) . ?
Cd6 N8 2.326(12) . ?
Cd6 N7 2.344(14) . ?
Cd6 N29 2.364(11) . ?
Cd6 N14 2.368(13) . ?
Cd6 N2Q 2.376(12) . ?
Cd6 N13 2.407(13) . ?
N1 C1 1.329(17) . ?
N1 C5 1.351(16) . ?
N2 C6 1.250(15) . ?
N2 C7 1.432(17) . ?
N3 C25 1.267(13) . ?
N3 C22 1.420(14) . ?
N4 C30 1.358(14) . ?
N4 C26 1.358(15) . ?
N5 C37 1.350(18) . ?
N5 C34 1.47(2) . ?
N6 C42 1.327(18) . ?
N6 C38 1.333(17) . ?
O1 C13 1.381(15) . ?
O1 C10 1.409(16) . ?
O2 C15 1.398(14) . ?
O2 C19 1.416(14) . ?
O3 C31 1.355(18) . ?
O3 C17 1.379(15) . ?
C1 C2 1.38(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.302(19) . ?
C2 O4Z 1.33(2) . ?
C3 C4 1.376(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.358(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.441(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(18) . ?
C7 C12 1.380(18) . ?
C8 C9 1.409(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(18) . ?
C11 C12 1.387(17) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.373(16) . ?
C13 C14 1.395(16) . ?
C14 C15 1.392(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.405(16) . ?
C16 C17 1.343(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(17) . ?
C18 H18 0.9500 . ?
C19 C24 1.355(16) . ?
C19 C20 1.377(16) . ?
C20 C21 1.350(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(15) . ?
C23 C24 1.381(15) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.456(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.419(16) . ?
C27 C28 1.368(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.350(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.365(17) . ?
C29 O4R 1.368(18) . ?
C30 H30 0.9500 . ?
C31 C36 1.40(2) . ?
C31 C32 1.40(2) . ?
C32 C33 1.336(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.40(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.37(2) . ?
C35 C36 1.41(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.45(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(17) . ?
C39 C40 1.404(18) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(19) . ?
C40 H40 0.9500 . ?
C41 O4H 1.30(5) . ?
C41 C42 1.409(18) . ?
C41 O4U 1.42(2) . ?
C41 C2U 2.04(7) . ?
C42 H42 0.9500 . ?
N7 C55 1.340(16) . ?
N7 C51 1.341(17) . ?
N8 C56 1.271(15) . ?
N8 C57 1.420(16) . ?
N9 C75 1.290(13) . ?
N9 C72 1.430(14) . ?
N10 C80 1.337(15) . ?
N10 C76 1.352(14) . ?
N11 C87 1.311(18) . ?
N11 C84 1.467(19) . ?
N2F C13F 1.335(9) . ?
N2F C9F 1.339(9) . ?
O4 C63 1.392(14) . ?
O4 C60 1.423(16) . ?
O5 C65 1.398(13) . ?
O5 C69 1.410(14) . ?
O6 C81 1.364(17) . ?
O6 C67 1.381(14) . ?
C51 C52 1.39(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.32(2) . ?
C52 O4O 1.36(2) . ?
C53 C54 1.377(18) . ?
C53 H53 0.9500 . ?
C54 C55 1.354(18) . ?
C54 H54 0.9500 . ?
C55 C56 1.449(18) . ?
C56 H56 0.9500 . ?
C57 C58 1.362(18) . ?
C57 C62 1.365(17) . ?
C58 C59 1.408(17) . ?
C58 H58 0.9500 . ?
C59 C60 1.384(18) . ?
C59 H59 0.9500 . ?
C60 C61 1.389(18) . ?
C61 C62 1.420(17) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.371(15) . ?
C63 C64 1.385(15) . ?
C64 C65 1.402(15) . ?
C64 H64 0.9500 . ?
C65 C66 1.376(15) . ?
C66 C67 1.352(15) . ?
C66 H66 0.9500 . ?
C67 C68 1.388(16) . ?
C68 H68 0.9500 . ?
C69 C74 1.353(16) . ?
C69 C70 1.377(16) . ?
C70 C71 1.357(15) . ?
C70 H70 0.9500 . ?
C71 C72 1.368(15) . ?
C71 H71 0.9500 . ?
C72 C73 1.387(15) . ?
C73 C74 1.358(15) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.449(15) . ?
C75 H75 0.9500 . ?
C76 C77 1.422(15) . ?
C77 C78 1.363(16) . ?
C77 H77 0.9500 . ?
C78 C79 1.344(18) . ?
C78 H78 0.9500 . ?
C79 C80 1.388(18) . ?
C79 O4B 1.407(19) . ?
C80 H80 0.9500 . ?
C81 C82 1.395(19) . ?
C81 C86 1.396(19) . ?
C82 C83 1.341(18) . ?
C82 H82 0.9500 . ?
C83 C84 1.396(19) . ?
C83 H83 0.9500 . ?
C84 C85 1.36(2) . ?
C85 C86 1.406(19) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C13F 1.464(18) . ?
C87 H87 0.9500 . ?
C13F C12F 1.379(11) . ?
C12F C11F 1.393(10) . ?
C12F H12F 0.9500 . ?
C11F C10F 1.391(11) . ?
C11F H11F 0.9500 . ?
C10F O4F 1.372(12) . ?
C10F C9F 1.395(9) . ?
C9F H9F 0.9500 . ?
N13 C105 1.332(13) . ?
N13 C101 1.342(13) . ?
N14 C106 1.275(13) . ?
N14 C107 1.426(12) . ?
N15 C125 1.275(12) . ?
N15 C122 1.419(12) . ?
N16 C130 1.319(12) . ?
N16 C126 1.355(12) . ?
N17 C134 1.409(12) . ?
N17 H17A 0.8800 . ?
N17 H17B 0.8800 . ?
C101 C102 1.371(14) . ?
C101 H101 0.9500 . ?
C102 O4P 1.37(2) . ?
C102 C103 1.386(15) . ?
C103 C104 1.397(14) . ?
C103 H103 0.9500 . ?
C104 C105 1.387(14) . ?
C104 H104 0.9500 . ?
C105 C106 1.480(15) . ?
C106 H106 0.9500 . ?
C107 C108 1.381(12) . ?
C107 C112 1.386(12) . ?
C108 C109 1.394(12) . ?
C108 H108 0.9500 . ?
C109 C110 1.405(12) . ?
C109 H109 0.9500 . ?
C110 C111 1.393(12) . ?
C110 C113 1.492(12) . ?
C111 C112 1.371(12) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C114 1.382(12) . ?
C113 C118 1.414(12) . ?
C114 C115 1.399(12) . ?
C114 H114 0.9500 . ?
C115 C116 1.394(12) . ?
C115 C119 1.465(12) . ?
C116 C117 1.412(12) . ?
C116 H116 0.9500 . ?
C117 C118 1.398(12) . ?
C117 C131 1.467(13) . ?
C118 H118 0.9500 . ?
C119 C120 1.397(12) . ?
C119 C124 1.403(12) . ?
C120 C121 1.380(12) . ?
C120 H120 0.9500 . ?
C121 C122 1.403(13) . ?
C121 H121 0.9500 . ?
C122 C123 1.360(12) . ?
C123 C124 1.397(12) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C125 C126 1.460(13) . ?
C125 H125 0.9500 . ?
C126 C127 1.349(13) . ?
C127 C128 1.392(14) . ?
C127 H127 0.9500 . ?
C128 C129 1.373(15) . ?
C128 H128 0.9500 . ?
C129 C130 1.355(14) . ?
C129 O4K 1.40(2) . ?
C130 H130 0.9500 . ?
C131 C132 1.409(13) . ?
C131 C136 1.419(13) . ?
C132 C133 1.376(13) . ?
C132 H132 0.9500 . ?
C133 C134 1.439(13) . ?
C133 H133 0.9500 . ?
C134 C135 1.349(13) . ?
C135 C136 1.396(13) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
N18 C137 1.310(13) . ?
N18 C141 1.328(13) . ?
N19 C142 1.263(13) . ?
N19 C143 1.426(12) . ?
N19 C343 1.51(3) . ?
N20 C161 1.285(15) . ?
N20 C158 1.430(14) . ?
N2G C9G 1.332(8) . ?
N2G C13G 1.336(8) . ?
N22 C170 1.425(15) . ?
N22 H22A 0.8800 . ?
N22 H22B 0.8800 . ?
C137 C138 1.371(14) . ?
C137 H137 0.9500 . ?
C138 C139 1.386(15) . ?
C138 O4N 1.39(2) . ?
C139 C140 1.389(14) . ?
C139 H139 0.9500 . ?
C140 C141 1.379(14) . ?
C140 H140 0.9500 . ?
C141 C142 1.477(15) . ?
C142 H142 0.9500 . ?
C143 C144 1.3900 . ?
C143 C148 1.3900 . ?
C144 C145 1.3900 . ?
C144 H144 0.9500 . ?
C145 C146 1.3900 . ?
C145 H145 0.9500 . ?
C146 C147 1.3900 . ?
C146 C149 1.500(13) . ?
C147 C148 1.3900 . ?
C147 H147 0.9500 . ?
C148 H148 0.9500 . ?
C149 C150 1.392(14) . ?
C149 C154 1.401(14) . ?
C149 C346 1.46(3) . ?
C150 C151 1.390(14) . ?
C150 H150 0.9500 . ?
C151 C152 1.405(14) . ?
C151 C155 1.454(14) . ?
C152 C153 1.422(14) . ?
C152 H152 0.9500 . ?
C153 C154 1.407(14) . ?
C153 C167 1.487(14) . ?
C154 H154 0.9500 . ?
C155 C160 1.390(15) . ?
C155 C156 1.431(15) . ?
C156 C157 1.379(15) . ?
C156 H156 0.9500 . ?
C157 C158 1.392(15) . ?
C157 H157 0.9500 . ?
C158 C159 1.361(15) . ?
C159 C160 1.396(14) . ?
C159 H159 0.9500 . ?
C160 H160 0.9500 . ?
C161 C13G 1.448(15) . ?
C161 H161 0.9500 . ?
C13G C12G 1.362(10) . ?
C12G C11G 1.388(9) . ?
C12G H12G 0.9500 . ?
C11G C10G 1.377(10) . ?
C11G H11G 0.9500 . ?
C10G O4G 1.367(13) . ?
C10G C9G 1.384(8) . ?
C9G H9G 0.9500 . ?
C167 C172 1.392(14) . ?
C167 C168 1.407(15) . ?
C168 C169 1.392(15) . ?
C168 H168 0.9500 . ?
C169 C170 1.441(16) . ?
C169 H169 0.9500 . ?
C170 C171 1.358(16) . ?
C171 C172 1.386(15) . ?
C171 H171 0.9500 . ?
C172 H172 0.9500 . ?
C343 C344 1.3900 . ?
C343 C348 1.3900 . ?
C344 C345 1.3900 . ?
C344 H344 0.9500 . ?
C345 C346 1.3900 . ?
C345 H345 0.9500 . ?
C346 C347 1.3900 . ?
C347 C348 1.3900 . ?
C347 H347 0.9500 . ?
C348 H348 0.9500 . ?
N2J C13J 1.327(8) . ?
N2J C9J 1.330(8) . ?
N24 C178 1.254(15) . ?
N24 C179 1.438(14) . ?
N25 C197 1.274(13) . ?
N25 C194 1.431(13) . ?
N26 C202 1.330(12) . ?
N26 C198 1.361(13) . ?
N27 C206 1.438(15) . ?
N27 H27A 0.8800 . ?
N27 H27B 0.8800 . ?
C9J C10J 1.381(8) . ?
C9J H9J 0.9500 . ?
C10J O4J 1.367(13) . ?
C10J C11J 1.381(10) . ?
C11J C12J 1.381(9) . ?
C11J H11J 0.9500 . ?
C12J C13J 1.383(10) . ?
C12J H12J 0.9500 . ?
C13J C178 1.478(16) . ?
C178 H178 0.9500 . ?
C179 C180 1.370(14) . ?
C179 C184 1.384(14) . ?
C180 C181 1.392(14) . ?
C180 H180 0.9500 . ?
C181 C182 1.399(14) . ?
C181 H181 0.9500 . ?
C182 C183 1.396(14) . ?
C182 C185 1.486(14) . ?
C183 C184 1.387(14) . ?
C183 H183 0.9500 . ?
C184 H184 0.9500 . ?
C185 C186 1.388(14) . ?
C185 C190 1.398(14) . ?
C186 C187 1.393(14) . ?
C186 H186 0.9500 . ?
C187 C188 1.411(14) . ?
C187 C191 1.466(14) . ?
C188 C189 1.430(14) . ?
C188 H188 0.9500 . ?
C189 C190 1.393(14) . ?
C189 C203 1.472(14) . ?
C190 H190 0.9500 . ?
C191 C196 1.392(13) . ?
C191 C192 1.407(14) . ?
C192 C193 1.377(14) . ?
C192 H192 0.9500 . ?
C193 C194 1.400(14) . ?
C193 H193 0.9500 . ?
C194 C195 1.368(14) . ?
C195 C196 1.395(13) . ?
C195 H195 0.9500 . ?
C196 H196 0.9500 . ?
C197 C198 1.466(14) . ?
C197 H197 0.9500 . ?
C198 C199 1.341(14) . ?
C199 C200 1.393(14) . ?
C199 H199 0.9500 . ?
C200 C201 1.384(15) . ?
C200 H200 0.9500 . ?
C201 O4A 1.340(18) . ?
C201 C202 1.367(14) . ?
C202 H202 0.9500 . ?
C203 C208 1.390(15) . ?
C203 C204 1.419(15) . ?
C204 C205 1.393(15) . ?
C204 H204 0.9500 . ?
C205 C206 1.438(17) . ?
C205 H205 0.9500 . ?
C206 C207 1.359(16) . ?
C207 C208 1.397(15) . ?
C207 H207 0.9500 . ?
C208 H208 0.9500 . ?
N2Q C9Q 1.330(11) . ?
N2Q C13Q 1.330(11) . ?
N29 C214 1.254(12) . ?
N29 C215 1.445(13) . ?
N30 C233 1.271(13) . ?
N30 C230 1.432(12) . ?
N31 C238 1.337(12) . ?
N31 C234 1.361(12) . ?
N32 C242 1.434(14) . ?
N32 H32A 0.8800 . ?
N32 H32B 0.8800 . ?
C9Q C10Q 1.381(12) . ?
C9Q H9Q 0.9500 . ?
C10Q O4Q 1.353(15) . ?
C10Q C11Q 1.378(12) . ?
C11Q C12Q 1.385(12) . ?
C11Q H11Q 0.9500 . ?
C12Q C13Q 1.380(12) . ?
C12Q H12Q 0.9500 . ?
C13Q C214 1.474(14) . ?
C214 H214 0.9500 . ?
C215 C220 1.382(13) . ?
C215 C216 1.394(13) . ?
C216 C217 1.385(13) . ?
C216 H216 0.9500 . ?
C217 C218 1.390(13) . ?
C217 H217 0.9500 . ?
C218 C219 1.382(13) . ?
C218 C221 1.467(13) . ?
C219 C220 1.377(13) . ?
C219 H219 0.9500 . ?
C220 H220 0.9500 . ?
C221 C226 1.389(13) . ?
C221 C222 1.403(13) . ?
C222 C223 1.391(13) . ?
C222 H222 0.9500 . ?
C223 C224 1.404(13) . ?
C223 C227 1.472(13) . ?
C224 C225 1.436(13) . ?
C224 H224 0.9500 . ?
C225 C226 1.388(13) . ?
C225 C239 1.465(14) . ?
C226 H226 0.9500 . ?
C227 C232 1.375(13) . ?
C227 C228 1.404(14) . ?
C228 C229 1.387(14) . ?
C228 H228 0.9500 . ?
C229 C230 1.392(14) . ?
C229 H229 0.9500 . ?
C230 C231 1.358(13) . ?
C231 C232 1.389(13) . ?
C231 H231 0.9500 . ?
C232 H232 0.9500 . ?
C233 C234 1.471(14) . ?
C233 H233 0.9500 . ?
C234 C235 1.358(13) . ?
C235 C236 1.385(14) . ?
C235 H235 0.9500 . ?
C236 C237 1.375(15) . ?
C236 H236 0.9500 . ?
C237 O4T 1.346(17) . ?
C237 C238 1.388(14) . ?
C238 H238 0.9500 . ?
C239 C244 1.382(14) . ?
C239 C240 1.404(14) . ?
C240 C241 1.387(14) . ?
C240 H240 0.9500 . ?
C241 C242 1.455(16) . ?
C241 H241 0.9500 . ?
C242 C243 1.347(15) . ?
C243 C244 1.391(14) . ?
C243 H243 0.9500 . ?
C244 H244 0.9500 . ?
N33 C245 1.316(14) . ?
N33 C249 1.321(14) . ?
N34 C250 1.274(14) . ?
N34 C251 1.436(13) . ?
N35 C269 1.269(14) . ?
N35 C266 1.432(14) . ?
N2D C9D 1.329(12) . ?
N2D C13D 1.342(12) . ?
N37 C278 1.434(15) . ?
N37 H37A 0.8800 . ?
N37 H37B 0.8800 . ?
C245 C246 1.373(15) . ?
C245 H245 0.9500 . ?
C246 C247 1.392(16) . ?
C246 O4M 1.53(3) . ?
C247 C248 1.382(15) . ?
C247 H247 0.9500 . ?
C248 C249 1.396(14) . ?
C248 H248 0.9500 . ?
C249 C250 1.475(15) . ?
C250 H250 0.9500 . ?
C251 C256 1.381(14) . ?
C251 C252 1.384(13) . ?
C252 C253 1.395(13) . ?
C252 H252 0.9500 . ?
C253 C254 1.383(13) . ?
C253 H253 0.9500 . ?
C254 C255 1.393(13) . ?
C254 C257 1.482(14) . ?
C255 C256 1.382(14) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C257 C258 1.380(14) . ?
C257 C262 1.413(14) . ?
C258 C259 1.394(14) . ?
C258 H258 0.9500 . ?
C259 C260 1.409(14) . ?
C259 C263 1.474(14) . ?
C260 C261 1.406(14) . ?
C260 H260 0.9500 . ?
C261 C262 1.398(14) . ?
C261 C275 1.481(14) . ?
C262 H262 0.9500 . ?
C263 C268 1.393(14) . ?
C263 C264 1.409(14) . ?
C264 C265 1.374(15) . ?
C264 H264 0.9500 . ?
C265 C266 1.394(15) . ?
C265 H265 0.9500 . ?
C266 C267 1.364(15) . ?
C267 C268 1.384(14) . ?
C267 H267 0.9500 . ?
C268 H268 0.9500 . ?
C269 C13D 1.456(15) . ?
C269 H269 0.9500 . ?
C13D C12D 1.353(13) . ?
C12D C11D 1.376(12) . ?
C12D H12D 0.9500 . ?
C11D C10D 1.374(14) . ?
C11D H11D 0.9500 . ?
C10D C9D 1.377(12) . ?
C10D O4D 1.38(2) . ?
C9D H9D 0.9500 . ?
C275 C280 1.397(14) . ?
C275 C276 1.403(15) . ?
C276 C277 1.401(15) . ?
C276 H276 0.9500 . ?
C277 C278 1.435(16) . ?
C277 H277 0.9500 . ?
C278 C279 1.369(16) . ?
C279 C280 1.386(15) . ?
C279 H279 0.9500 . ?
C280 H280 0.9500 . ?
N2I C9I 1.328(8) . ?
N2I C13I 1.329(8) . ?
N39 C286 1.253(15) . ?
N39 C287 1.428(14) . ?
N40 C305 1.260(13) . ?
N40 C302 1.432(13) . ?
N41 C310 1.329(13) . ?
N41 C306 1.348(13) . ?
N42 C314 1.432(14) . ?
N42 H42A 0.8800 . ?
N42 H42B 0.8800 . ?
C9I C10I 1.379(9) . ?
C9I H9I 0.9500 . ?
C10I O4I 1.363(14) . ?
C10I C11I 1.388(10) . ?
C11I C12I 1.387(9) . ?
C11I H11I 0.9500 . ?
C12I C13I 1.381(10) . ?
C12I H12I 0.9500 . ?
C13I C286 1.496(16) . ?
C286 C13X 1.37(3) . ?
C286 H28X 0.9500 . ?
C286 H28Y 0.9500 . ?
C287 C292 1.392(14) . ?
C287 C288 1.397(14) . ?
C288 C289 1.383(13) . ?
C288 H288 0.9500 . ?
C289 C290 1.391(13) . ?
C289 H289 0.9500 . ?
C290 C291 1.398(13) . ?
C290 C293 1.496(14) . ?
C291 C292 1.397(14) . ?
C291 H291 0.9500 . ?
C292 H292 0.9500 . ?
C293 C294 1.386(14) . ?
C293 C298 1.402(14) . ?
C294 C295 1.401(13) . ?
C294 H294 0.9500 . ?
C295 C296 1.411(13) . ?
C295 C299 1.459(13) . ?
C296 C297 1.422(13) . ?
C296 H296 0.9500 . ?
C297 C298 1.384(13) . ?
C297 C311 1.470(14) . ?
C298 H298 0.9500 . ?
C299 C304 1.408(13) . ?
C299 C300 1.419(13) . ?
C300 C301 1.370(14) . ?
C300 H300 0.9500 . ?
C301 C302 1.406(14) . ?
C301 H301 0.9500 . ?
C302 C303 1.367(13) . ?
C303 C304 1.383(13) . ?
C303 H303 0.9500 . ?
C304 H304 0.9500 . ?
C305 C306 1.459(14) . ?
C305 H305 0.9500 . ?
C306 C307 1.354(14) . ?
C307 C308 1.398(15) . ?
C307 H307 0.9500 . ?
C308 C309 1.378(16) . ?
C308 H308 0.9500 . ?
C309 C310 1.372(15) . ?
C309 O4C 1.39(2) . ?
C310 H310 0.9500 . ?
C311 C316 1.380(14) . ?
C311 C312 1.412(14) . ?
C312 C313 1.379(14) . ?
C312 H312 0.9500 . ?
C313 C314 1.432(15) . ?
C313 H313 0.9500 . ?
C314 C315 1.352(15) . ?
C315 C316 1.391(14) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
O4A C2A 1.433(12) . ?
N1A C8A 1.137(14) . ?
C2A C3A 1.522(15) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.477(16) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.505(16) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.510(16) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.526(18) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.462(16) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
O4B C2B 1.440(12) . ?
C2B C3B 1.528(16) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.59(2) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.54(2) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.57(2) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.55(3) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C8B N1B 1.137(18) . ?
C8B C7B 1.47(2) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
O4C C2C 1.437(14) . ?
C2C C3C 1.547(18) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.51(2) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C C5C 1.51(2) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C6C C7C 1.53(3) . ?
C6C C5C 1.54(2) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C7C C8C 1.46(4) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C8C N1C 1.13(4) . ?
O4D C2D 1.54(3) . ?
C2D C3D 1.51(4) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C4D 1.58(5) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C4D C5D 1.66(5) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C5D C6D 1.49(5) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C6D C7D 1.49(2) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C7D C8D 1.4535 . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D N1D 1.1623 . ?
O4F C2F 1.428(13) . ?
C2F C3F 1.509(16) . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C3F C4F 1.51(2) . ?
C3F C4V 1.54(2) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C3F H3FC 0.9900 . ?
C3F H3FD 0.9900 . ?
C4F C5F 1.53(2) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C5F C6F 1.54(2) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C6F C7F 1.52(3) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
C7F C8F 1.50(2) . ?
C7F H7FA 0.9900 . ?
C7F H7FB 0.9900 . ?
C8F N1F 1.164(18) . ?
O4G C2G 1.425(14) . ?
C2G C3G 1.527(19) . ?
C2G H2GA 0.9900 . ?
C2G H2GB 0.9900 . ?
C3G C4G 1.52(2) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C4G C5G 1.52(2) . ?
C4G H4GA 0.9900 . ?
C4G H4GB 0.9900 . ?
C5G C6G 1.52(2) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C6G C7G 1.54(3) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
N1G C8G 1.15(2) . ?
C7G C8G 1.47(2) . ?
C7G H7GA 0.9900 . ?
C7G H7GB 0.9900 . ?
O4U C2U 1.431(15) . ?
C2U C3U 1.511(19) . ?
C2U H2UA 0.9900 . ?
C2U H2UB 0.9900 . ?
C3U C4U 1.54(2) . ?
C3U H3UA 0.9900 . ?
C3U H3UB 0.9900 . ?
C6U C7U 1.53(3) . ?
C6U C5U 1.53(2) . ?
C6U H6UA 0.9900 . ?
C6U H6UB 0.9900 . ?
C4U C5U 1.53(2) . ?
C4U H4UA 0.9900 . ?
C4U H4UB 0.9900 . ?
C5U H5UA 0.9900 . ?
C5U H5UB 0.9900 . ?
C7U C8U 1.50(4) . ?
C7U H7UA 0.9900 . ?
C7U H7UB 0.9900 . ?
C8U N1U 1.20(4) . ?
N1I C8I 1.15(2) . ?
O4I C2I 1.40(3) . ?
C3I C4I 1.29(3) . ?
C3I C2I 1.38(3) . ?
C3I H3IA 0.9900 . ?
C3I H3IB 0.9900 . ?
C4I C5I 1.48(4) . ?
C4I H4IA 0.9900 . ?
C4I H4IB 0.9900 . ?
C2I H2IA 0.9900 . ?
C2I H2IB 0.9900 . ?
C5I C6I 1.56(4) . ?
C5I H5IA 0.9900 . ?
C5I H5IB 0.9900 . ?
C6I C7I 1.55(3) . ?
C6I H6IA 0.9900 . ?
C6I H6IB 0.9900 . ?
C8I C7I 1.48(2) . ?
C7I H7IA 0.9900 . ?
C7I H7IB 0.9900 . ?
O4J C2J 1.434(8) . ?
C2J C3J 1.508(13) . ?
C2J C3W 1.519(19) . ?
C2J H2JA 0.9900 . ?
C2J H2JB 0.9900 . ?
C2J H2JC 0.9900 . ?
C2J H2JD 0.9900 . ?
C4J C3J 1.519(16) . ?
C4J C5J 1.521(16) . ?
C4J H4JA 0.9900 . ?
C4J H4JB 0.9900 . ?
C5J C6J 1.520(16) . ?
C5J H5JA 0.9900 . ?
C5J H5JB 0.9900 . ?
C6J C7J 1.53(2) . ?
C6J H6JA 0.9900 . ?
C6J H6JB 0.9900 . ?
C7J C8J 1.476(15) . ?
C7J H7JA 0.9900 . ?
C7J H7JB 0.9900 . ?
C8J N1J 1.142(14) . ?
C3J H3JA 0.9900 . ?
C3J H3JB 0.9900 . ?
C2K O4K 1.427(13) . ?
C2K C3K 1.538(17) . ?
C2K H2KA 0.9900 . ?
C2K H2KB 0.9900 . ?
C3K C4K 1.49(2) . ?
C3K H3KA 0.9900 . ?
C3K H3KB 0.9900 . ?
C4K C5K 1.570(19) . ?
C4K H4KA 0.9900 . ?
C4K H4KB 0.9900 . ?
C5K C6K 1.48(2) . ?
C5K H5KA 0.9900 . ?
C5K H5KB 0.9900 . ?
C6K C7K 1.52(2) . ?
C6K H6KA 0.9900 . ?
C6K H6KB 0.9900 . ?
C7K C8K 1.50(2) . ?
C7K H7KA 0.9900 . ?
C7K H7KB 0.9900 . ?
C8K N1K 1.171(19) . ?
O4M C2M 1.449(14) . ?
C2M C3M 1.477(14) . ?
C2M C3Y 1.491(18) . ?
C2M H2MA 0.9900 . ?
C2M H2MB 0.9900 . ?
C2M H2MC 0.9900 . ?
C2M H2MD 0.9900 . ?
C3M C4M 1.50(2) . ?
C3M H3MA 0.9900 . ?
C3M H3MB 0.9900 . ?
C4M C5M 1.52(2) . ?
C4M H4MA 0.9900 . ?
C4M H4MB 0.9900 . ?
C5M C6M 1.52(2) . ?
C5M H5MA 0.9900 . ?
C5M H5MB 0.9900 . ?
C6M C7M 1.54(3) . ?
C6M H6MA 0.9900 . ?
C6M H6MB 0.9900 . ?
C7M C8M 1.48(2) . ?
C7M H7MA 0.9900 . ?
C7M H7MB 0.9900 . ?
C8M N1M 1.159(19) . ?
O4N C2N 1.452(13) . ?
N1N C8N 1.15(2) . ?
C2N C3N 1.501(17) . ?
C2N H2NA 0.9900 . ?
C2N H2NB 0.9900 . ?
C3N C4N 1.51(2) . ?
C3N H3NA 0.9900 . ?
C3N H3NB 0.9900 . ?
C4N C5N 1.55(2) . ?
C4N H4NA 0.9900 . ?
C4N H4NB 0.9900 . ?
C5N C6N 1.50(2) . ?
C5N H5NA 0.9900 . ?
C5N H5NB 0.9900 . ?
C6N C7N 1.52(3) . ?
C6N H6NA 0.9900 . ?
C6N H6NB 0.9900 . ?
C7N C8N 1.49(2) . ?
C7N H7NA 0.9900 . ?
C7N H7NB 0.9900 . ?
O4O C2O 1.445(13) . ?
C2O C3O 1.515(16) . ?
C2O H2OA 0.9900 . ?
C2O H2OB 0.9900 . ?
C3O C4O 1.56(2) . ?
C3O H3OA 0.9900 . ?
C3O H3OB 0.9900 . ?
C4O C5O 1.55(2) . ?
C4O H4OA 0.9900 . ?
C4O H4OB 0.9900 . ?
C5O C6O 1.60(2) . ?
C5O H5OA 0.9900 . ?
C5O H5OB 0.9900 . ?
C6O C7O 1.60(3) . ?
C6O H6OA 0.9900 . ?
C6O H6OB 0.9900 . ?
C7O C8O 1.51(4) . ?
C7O H7OA 0.9900 . ?
C7O H7OB 0.9900 . ?
C8O N1O 1.25(4) . ?
O4P C2P 1.443(13) . ?
C2P C3P 1.517(17) . ?
C2P H2PA 0.9900 . ?
C2P H2PB 0.9900 . ?
C3P C4P 1.53(2) . ?
C3P H3PA 0.9900 . ?
C3P H3PB 0.9900 . ?
C4P C5P 1.52(2) . ?
C4P H4PA 0.9900 . ?
C4P H4PB 0.9900 . ?
C5P C6P 1.52(2) . ?
C5P H5PA 0.9900 . ?
C5P H5PB 0.9900 . ?
C6P C7P 1.52(3) . ?
C6P H6PA 0.9900 . ?
C6P H6PB 0.9900 . ?
C7P C8P 1.49(2) . ?
C7P H7PA 0.9900 . ?
C7P H7PB 0.9900 . ?
C8P N1P 1.160(17) . ?
O4Q C2Q 1.49(2) . ?
C2Q C3Q 1.53(3) . ?
C2Q H2QA 0.9900 . ?
C2Q H2QB 0.9900 . ?
C3Q C4Q 1.489(18) . ?
C3Q H3QA 0.9900 . ?
C3Q H3QB 0.9900 . ?
C4Q C5Q 1.51(4) . ?
C4Q H4QA 0.9900 . ?
C4Q H4QB 0.9900 . ?
C5Q C6Q 1.54(4) . ?
C5Q H5QA 0.9900 . ?
C5Q H5QB 0.9900 . ?
C6Q C7Q 1.478(19) . ?
C6Q H6QA 0.9900 . ?
C6Q H6QB 0.9900 . ?
C7Q C8Q 1.50(4) . ?
C7Q H7QA 0.9900 . ?
C7Q H7QB 0.9900 . ?
C8Q N1Q 1.15(4) . ?
O4R C2R 1.457(13) . ?
C2R C3R 1.550(17) . ?
C2R H2RA 0.9900 . ?
C2R H2RB 0.9900 . ?
C3R C4R 1.49(2) . ?
C3R H3RA 0.9900 . ?
C3R H3RB 0.9900 . ?
C4R C5R 1.53(2) . ?
C4R H4RA 0.9900 . ?
C4R H4RB 0.9900 . ?
C5R C6R 1.56(2) . ?
C5R H5RA 0.9900 . ?
C5R H5RB 0.9900 . ?
C6R C7R 1.50(3) . ?
C6R H6RA 0.9900 . ?
C6R H6RB 0.9900 . ?
C7R C8R 1.46(2) . ?
C7R H7RA 0.9900 . ?
C7R H7RB 0.9900 . ?
C8R N1R 1.160(19) . ?
O4T C2T 1.442(12) . ?
C2T C3T 1.505(15) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C3T C4T 1.52(2) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C4T C5T 1.53(2) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
C5T C6T 1.50(2) . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
C6T C7T 1.48(3) . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
C7T C8T 1.51(2) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C8T N1T 1.171(19) . ?
O4Z C2Z 1.449(12) . ?
N1Z C8Z 1.148(17) . ?
C2Z C3Z 1.515(15) . ?
C2Z H2ZA 0.9900 . ?
C2Z H2ZB 0.9900 . ?
C3Z C4Z 1.554(19) . ?
C3Z H3ZA 0.9900 . ?
C3Z H3ZB 0.9900 . ?
C4Z C5Z 1.532(18) . ?
C4Z H4ZA 0.9900 . ?
C4Z H4ZB 0.9900 . ?
C5Z C6Z 1.525(19) . ?
C5Z H5ZA 0.9900 . ?
C5Z H5ZB 0.9900 . ?
C6Z C7Z 1.47(2) . ?
C6Z H6ZA 0.9900 . ?
C6Z H6ZB 0.9900 . ?
C7Z C8Z 1.476(19) . ?
C7Z H7ZA 0.9900 . ?
C7Z H7ZB 0.9900 . ?
O4X C10X 1.362(14) . ?
O4X C2X 1.414(14) . ?
C12X C13X 1.369(13) . ?
C12X C11X 1.395(11) . ?
C12X H12X 0.9500 . ?
C13X N2X 1.338(10) . ?
C11X C10X 1.383(13) . ?
C11X H11X 0.9500 . ?
C10X C9X 1.382(10) . ?
C9X N2X 1.334(10) . ?
C9X H9X 0.9500 . ?
C3X C2X 1.509(18) . ?
C3X C4X 1.54(2) . ?
C3X H3XA 0.9900 . ?
C3X H3XB 0.9900 . ?
C4X C5X 1.53(2) . ?
C4X H4XA 0.9900 . ?
C4X H4XB 0.9900 . ?
C2X H2XA 0.9900 . ?
C2X H2XB 0.9900 . ?
C5X C6X 1.49(2) . ?
C5X H5XA 0.9900 . ?
C5X H5XB 0.9900 . ?
C6X C7X 1.52(3) . ?
C6X H6XA 0.9900 . ?
C6X H6XB 0.9900 . ?
C8X N1X 1.148(19) . ?
C8X C7X 1.48(2) . ?
C7X H7XA 0.9900 . ?
C7X H7XB 0.9900 . ?
O4H C2H 1.436(15) . ?
C2H C3H 1.507(18) . ?
C2H H2HA 0.9900 . ?
C2H H2HB 0.9900 . ?
C3H C4H 1.51(2) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C4H C5H 1.53(2) . ?
C4H H4HA 0.9900 . ?
C4H H4HB 0.9900 . ?
C5H C6H 1.52(2) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
N1H C8H 1.15(2) . ?
C8H C7H 1.49(2) . ?
C7H C6H 1.52(3) . ?
C7H H7HA 0.9900 . ?
C7H H7HB 0.9900 . ?
C6H H6HA 0.9900 . ?
C6H H6HB 0.9900 . ?
C4V C5V 1.53(2) . ?
C4V H4VA 0.9900 . ?
C4V H4VB 0.9900 . ?
C6V C5V 1.54(2) . ?
C6V C7V 1.57(3) . ?
C6V H6VA 0.9900 . ?
C6V H6VB 0.9900 . ?
C5V H5VA 0.9900 . ?
C5V H5VB 0.9900 . ?
C7V C8V 1.48(2) . ?
C7V H7VA 0.9900 . ?
C7V H7VB 0.9900 . ?
C8V N1V 1.145(18) . ?
C3W C4W 1.52(2) . ?
C3W H3WA 0.9900 . ?
C3W H3WB 0.9900 . ?
N1W C8W 1.146(19) . ?
C7W C8W 1.47(2) . ?
C7W C6W 1.53(3) . ?
C7W H7WA 0.9900 . ?
C7W H7WB 0.9900 . ?
C6W C5W 1.52(2) . ?
C6W H6WA 0.9900 . ?
C6W H6WB 0.9900 . ?
C4W C5W 1.52(2) . ?
C4W H4WA 0.9900 . ?
C4W H4WB 0.9900 . ?
C5W H5WA 0.9900 . ?
C5W H5WB 0.9900 . ?
C7Y C8Y 1.47(2) . ?
C7Y C6Y 1.52(3) . ?
C7Y H7YA 0.9900 . ?
C7Y H7YB 0.9900 . ?
C6Y C5Y 1.49(2) . ?
C6Y H6YA 0.9900 . ?
C6Y H6YB 0.9900 . ?
C3Y C4Y 1.52(2) . ?
C3Y H3YA 0.9900 . ?
C3Y H3YB 0.9900 . ?
C4Y C5Y 1.50(2) . ?
C4Y H4YA 0.9900 . ?
C4Y H4YB 0.9900 . ?
C5Y H5YA 0.9900 . ?
C5Y H5YB 0.9900 . ?
N1Y C8Y 1.145(19) . ?
S1A O2A 1.395(11) . ?
S1A O3A 1.414(12) . ?
S1A O1A 1.429(9) . ?
S1A C1A 1.924(14) . ?
C1A F3A 1.265(15) . ?
C1A F2A 1.297(14) . ?
C1A F1A 1.325(14) . ?
S1B O1B 1.392(14) . ?
S1B O2B 1.443(14) . ?
S1B O3B 1.472(13) . ?
S1B C1B 2.038(18) . ?
C1B F1B 1.294(17) . ?
C1B F3B 1.298(16) . ?
C1B F2B 1.321(16) . ?
S1C O2C 1.355(18) . ?
S1C O3C 1.364(14) . ?
S1C O1C 1.572(19) . ?
S1C C1C 1.944(18) . ?
C1C F2C 1.286(16) . ?
C1C F1C 1.310(16) . ?
C1C F3C 1.314(17) . ?
C1D F3D 1.282(19) . ?
C1D F1D 1.328(18) . ?
C1D F2D 1.334(19) . ?
C1D S1D 2.02(2) . ?
S1D O2D 1.334(18) . ?
S1D O3D 1.45(2) . ?
S1D O1D 1.50(2) . ?
S1DD O1DD 1.37(2) . ?
S1DD O3DD 1.41(2) . ?
S1DD O2DD 1.48(3) . ?
S1DD C1DD 2.01(2) . ?
F2DD C1DD 1.330(19) . ?
F1DD C1DD 1.331(19) . ?
F3DD C1DD 1.312(19) . ?
S1E O1E 1.377(15) . ?
S1E O3E 1.402(15) . ?
S1E O2E 1.535(17) . ?
S1E C1E 2.05(2) . ?
C1E F2E 1.298(18) . ?
C1E F3E 1.304(19) . ?
C1E F1E 1.319(19) . ?
S1F O3F 1.39(2) . ?
S1F O2F 1.46(2) . ?
S1F O1F 1.458(19) . ?
S1F C1F 1.99(2) . ?
C1F F3F 1.283(18) . ?
C1F F2F 1.297(18) . ?
C1F F1F 1.317(18) . ?
S1FF O3FF 1.38(2) . ?
S1FF O1FF 1.43(2) . ?
S1FF O2FF 1.48(2) . ?
S1FF C1FF 1.98(2) . ?
C1FF F3FF 1.302(18) . ?
C1FF F2FF 1.305(18) . ?
C1FF F1FF 1.320(19) . ?
S1H O3H 1.37(2) . ?
S1H O1H 1.39(2) . ?
S1H O2H 1.60(2) . ?
S1H C1H 2.06(2) . ?
C1H F3H 1.290(18) . ?
C1H F2H 1.317(18) . ?
C1H F1H 1.320(19) . ?
S1HH O1HH 1.38(3) . ?
S1HH O2HH 1.44(3) . ?
S1HH O3HH 1.49(3) . ?
S1HH C1HH 2.07(3) . ?
F2HH C1HH 1.29(2) . ?
C1HH F3HH 1.29(2) . ?
C1HH F1HH 1.33(2) . ?
S1I O1I 1.41(2) . ?
S1I O2I 1.43(2) . ?
S1I O3I 1.50(2) . ?
S1I C1I 2.06(2) . ?
C1I F3I 1.288(19) . ?
C1I F1I 1.30(2) . ?
C1I F2I 1.309(19) . ?
S1G O3G 1.37(2) . ?
S1G O1G 1.47(2) . ?
S1G O2G 1.48(2) . ?
S1G C1G 2.03(2) . ?
F3G C1G 1.327(19) . ?
F1G C1G 1.321(19) . ?
F2G C1G 1.34(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 3(3) . . . . ?
Cd1 N1 C1 C2 -175.3(14) . . . . ?
N1 C1 C2 C3 0(3) . . . . ?
N1 C1 C2 O4Z 179.8(18) . . . . ?
O4Z C2 C3 C4 177(2) . . . . ?
C1 C2 C3 C4 -3(3) . . . . ?
C2 C3 C4 C5 4(3) . . . . ?
C1 N1 C5 C4 -2(3) . . . . ?
Cd1 N1 C5 C4 176.3(13) . . . . ?
C1 N1 C5 C6 179.2(17) . . . . ?
Cd1 N1 C5 C6 -3(2) . . . . ?
C3 C4 C5 N1 -1(3) . . . . ?
C3 C4 C5 C6 177.4(18) . . . . ?
C7 N2 C6 C5 176.3(15) . . . . ?
Cd1 N2 C6 C5 7(2) . . . . ?
N1 C5 C6 N2 -3(3) . . . . ?
C4 C5 C6 N2 178.0(17) . . . . ?
C6 N2 C7 C8 145.0(17) . . . . ?
Cd1 N2 C7 C8 -47(2) . . . . ?
C6 N2 C7 C12 -36(3) . . . . ?
Cd1 N2 C7 C12 131.9(15) . . . . ?
C12 C7 C8 C9 3(3) . . . . ?
N2 C7 C8 C9 -177.9(15) . . . . ?
C7 C8 C9 C10 -6(3) . . . . ?
C8 C9 C10 C11 5(3) . . . . ?
C8 C9 C10 O1 -179.7(14) . . . . ?
C13 O1 C10 C11 -126.0(16) . . . . ?
C13 O1 C10 C9 58(2) . . . . ?
C9 C10 C11 C12 -2(3) . . . . ?
O1 C10 C11 C12 -177.4(14) . . . . ?
C8 C7 C12 C11 0(3) . . . . ?
N2 C7 C12 C11 -178.6(15) . . . . ?
C10 C11 C12 C7 -1(2) . . . . ?
C10 O1 C13 C18 33(3) . . . . ?
C10 O1 C13 C14 -157.2(15) . . . . ?
C18 C13 C14 C15 -4(3) . . . . ?
O1 C13 C14 C15 -174.4(15) . . . . ?
C13 C14 C15 O2 176.8(15) . . . . ?
C13 C14 C15 C16 5(3) . . . . ?
C19 O2 C15 C14 43(2) . . . . ?
C19 O2 C15 C16 -145.1(16) . . . . ?
C14 C15 C16 C17 -6(3) . . . . ?
O2 C15 C16 C17 -177.4(18) . . . . ?
C15 C16 C17 O3 178.7(17) . . . . ?
C15 C16 C17 C18 5(3) . . . . ?
C31 O3 C17 C16 29(3) . . . . ?
C31 O3 C17 C18 -156.6(19) . . . . ?
O1 C13 C18 C17 172.6(18) . . . . ?
C14 C13 C18 C17 3(3) . . . . ?
C16 C17 C18 C13 -4(3) . . . . ?
O3 C17 C18 C13 -177.8(17) . . . . ?
C15 O2 C19 C24 -127.8(15) . . . . ?
C15 O2 C19 C20 53.2(18) . . . . ?
C24 C19 C20 C21 3(2) . . . . ?
O2 C19 C20 C21 -178.5(12) . . . . ?
C19 C20 C21 C22 -2(2) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C20 C21 C22 N3 -178.5(12) . . . . ?
C25 N3 C22 C21 141.5(14) . . . . ?
Cd4 N3 C22 C21 -44.2(16) . . . . ?
C25 N3 C22 C23 -37(2) . . . . ?
Cd4 N3 C22 C23 137.6(12) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
N3 C22 C23 C24 -179.5(12) . . . . ?
C20 C19 C24 C23 -1(2) . . . . ?
O2 C19 C24 C23 -179.5(12) . . . . ?
C22 C23 C24 C19 -2(2) . . . . ?
C22 N3 C25 C26 177.4(12) . . . . ?
Cd4 N3 C25 C26 2.8(16) . . . . ?
C30 N4 C26 C27 0(2) . . . . ?
Cd4 N4 C26 C27 173.6(10) . . . . ?
C30 N4 C26 C25 176.5(12) . . . . ?
Cd4 N4 C26 C25 -10.4(16) . . . . ?
N3 C25 C26 N4 5(2) . . . . ?
N3 C25 C26 C27 -178.7(13) . . . . ?
N4 C26 C27 C28 -1(2) . . . . ?
C25 C26 C27 C28 -177.0(14) . . . . ?
C26 C27 C28 C29 2(3) . . . . ?
C27 C28 C29 C30 -3(3) . . . . ?
C27 C28 C29 O4R 179.9(15) . . . . ?
C26 N4 C30 C29 -1(2) . . . . ?
Cd4 N4 C30 C29 -173.2(11) . . . . ?
C28 C29 C30 N4 3(3) . . . . ?
O4R C29 C30 N4 179.8(13) . . . . ?
C17 O3 C31 C36 70(3) . . . . ?
C17 O3 C31 C32 -113(2) . . . . ?
O3 C31 C32 C33 -176.8(18) . . . . ?
C36 C31 C32 C33 0(3) . . . . ?
C31 C32 C33 C34 -1(3) . . . . ?
C32 C33 C34 C35 -3(3) . . . . ?
C32 C33 C34 N5 -170.8(18) . . . . ?
C37 N5 C34 C35 138(2) . . . . ?
Cd2 N5 C34 C35 -38(3) . . . . ?
C37 N5 C34 C33 -54(3) . . . . ?
Cd2 N5 C34 C33 130.3(18) . . . . ?
C33 C34 C35 C36 6(3) . . . . ?
N5 C34 C35 C36 175(2) . . . . ?
O3 C31 C36 C35 -179.8(17) . . . . ?
C32 C31 C36 C35 3(3) . . . . ?
C34 C35 C36 C31 -6(3) . . . . ?
C34 N5 C37 C38 -179.5(19) . . . . ?
Cd2 N5 C37 C38 -3(3) . . . . ?
C42 N6 C38 C39 3.6(19) . . . . ?
Cd2 N6 C38 C39 178.1(13) . . . . ?
C42 N6 C38 C37 -174(2) . . . . ?
Cd2 N6 C38 C37 1(2) . . . . ?
N5 C37 C38 N6 2(3) . . . . ?
N5 C37 C38 C39 -175.8(18) . . . . ?
N6 C38 C39 C40 -2(2) . . . . ?
C37 C38 C39 C40 175(2) . . . . ?
C38 C39 C40 C41 3(4) . . . . ?
C39 C40 C41 O4H 178(4) . . . . ?
C39 C40 C41 C42 -4(5) . . . . ?
C39 C40 C41 O4U 172(4) . . . . ?
C39 C40 C41 C2U -138(3) . . . . ?
C38 N6 C42 C41 -5(4) . . . . ?
Cd2 N6 C42 C41 -179(2) . . . . ?
O4H C41 C42 N6 -176(4) . . . . ?
C40 C41 C42 N6 6(5) . . . . ?
O4U C41 C42 N6 -172(3) . . . . ?
C2U C41 C42 N6 142(3) . . . . ?
C55 N7 C51 C52 1(3) . . . . ?
Cd6 N7 C51 C52 -173.8(16) . . . . ?
N7 C51 C52 C53 -6(4) . . . . ?
N7 C51 C52 O4O -175(2) . . . . ?
O4O C52 C53 C54 175(2) . . . . ?
C51 C52 C53 C54 7(4) . . . . ?
C52 C53 C54 C55 -4(4) . . . . ?
C51 N7 C55 C54 2(3) . . . . ?
Cd6 N7 C55 C54 177.3(14) . . . . ?
C51 N7 C55 C56 179.7(17) . . . . ?
Cd6 N7 C55 C56 -5(2) . . . . ?
C53 C54 C55 N7 0(3) . . . . ?
C53 C54 C55 C56 -178.2(19) . . . . ?
C57 N8 C56 C55 178.7(15) . . . . ?
Cd6 N8 C56 C55 4(2) . . . . ?
N7 C55 C56 N8 1(3) . . . . ?
C54 C55 C56 N8 178.3(18) . . . . ?
C56 N8 C57 C58 148.6(15) . . . . ?
Cd6 N8 C57 C58 -37.3(18) . . . . ?
C56 N8 C57 C62 -37(2) . . . . ?
Cd6 N8 C57 C62 136.9(12) . . . . ?
C62 C57 C58 C59 1(2) . . . . ?
N8 C57 C58 C59 174.8(13) . . . . ?
C57 C58 C59 C60 -2(2) . . . . ?
C58 C59 C60 C61 3(2) . . . . ?
C58 C59 C60 O4 -177.5(12) . . . . ?
C63 O4 C60 C59 47(2) . . . . ?
C63 O4 C60 C61 -132.9(14) . . . . ?
C59 C60 C61 C62 -2(2) . . . . ?
O4 C60 C61 C62 177.9(12) . . . . ?
C58 C57 C62 C61 0(2) . . . . ?
N8 C57 C62 C61 -173.9(13) . . . . ?
C60 C61 C62 C57 1(2) . . . . ?
C60 O4 C63 C68 -140.0(16) . . . . ?
C60 O4 C63 C64 47(2) . . . . ?
C68 C63 C64 C65 5(3) . . . . ?
O4 C63 C64 C65 177.3(14) . . . . ?
C69 O5 C65 C66 37(2) . . . . ?
C69 O5 C65 C64 -148.4(14) . . . . ?
C63 C64 C65 C66 -2(2) . . . . ?
C63 C64 C65 O5 -176.8(14) . . . . ?
O5 C65 C66 C67 173.5(15) . . . . ?
C64 C65 C66 C67 -1(3) . . . . ?
C65 C66 C67 O6 -176.0(15) . . . . ?
C65 C66 C67 C68 2(3) . . . . ?
C81 O6 C67 C66 -146.8(16) . . . . ?
C81 O6 C67 C68 36(2) . . . . ?
C64 C63 C68 C67 -4(3) . . . . ?
O4 C63 C68 C67 -177.0(15) . . . . ?
C66 C67 C68 C63 1(3) . . . . ?
O6 C67 C68 C63 178.5(16) . . . . ?
C65 O5 C69 C74 59.5(17) . . . . ?
C65 O5 C69 C70 -124.2(13) . . . . ?
C74 C69 C70 C71 -2.8(19) . . . . ?
O5 C69 C70 C71 -179.1(11) . . . . ?
C69 C70 C71 C72 2.5(19) . . . . ?
C70 C71 C72 C73 -1(2) . . . . ?
C70 C71 C72 N9 -179.1(12) . . . . ?
C75 N9 C72 C71 -39.8(19) . . . . ?
Cd5 N9 C72 C71 134.3(11) . . . . ?
C75 N9 C72 C73 141.8(13) . . . . ?
Cd5 N9 C72 C73 -44.1(16) . . . . ?
C71 C72 C73 C74 -0.7(19) . . . . ?
N9 C72 C73 C74 177.8(11) . . . . ?
C70 C69 C74 C73 1(2) . . . . ?
O5 C69 C74 C73 177.6(11) . . . . ?
C72 C73 C74 C69 0.3(19) . . . . ?
C72 N9 C75 C76 176.3(12) . . . . ?
Cd5 N9 C75 C76 1.7(16) . . . . ?
C80 N10 C76 C77 5(2) . . . . ?
Cd5 N10 C76 C77 175.8(10) . . . . ?
C80 N10 C76 C75 178.5(13) . . . . ?
Cd5 N10 C76 C75 -10.3(15) . . . . ?
N9 C75 C76 N10 6(2) . . . . ?
N9 C75 C76 C77 180.0(13) . . . . ?
N10 C76 C77 C78 -2(2) . . . . ?
C75 C76 C77 C78 -176.0(13) . . . . ?
C76 C77 C78 C79 1(2) . . . . ?
C77 C78 C79 C80 -1(3) . . . . ?
C77 C78 C79 O4B -176.7(16) . . . . ?
C76 N10 C80 C79 -5(2) . . . . ?
Cd5 N10 C80 C79 -175.0(12) . . . . ?
C78 C79 C80 N10 3(3) . . . . ?
O4B C79 C80 N10 179.6(15) . . . . ?
C67 O6 C81 C82 57(2) . . . . ?
C67 O6 C81 C86 -132.5(17) . . . . ?
O6 C81 C82 C83 179.8(17) . . . . ?
C86 C81 C82 C83 10(3) . . . . ?
C81 C82 C83 C84 -9(3) . . . . ?
C82 C83 C84 C85 6(3) . . . . ?
C82 C83 C84 N11 177.1(18) . . . . ?
C87 N11 C84 C85 -44(3) . . . . ?
Cd3 N11 C84 C85 132.6(18) . . . . ?
C87 N11 C84 C83 145(2) . . . . ?
Cd3 N11 C84 C83 -39(2) . . . . ?
C83 C84 C85 C86 -4(3) . . . . ?
N11 C84 C85 C86 -175.2(17) . . . . ?
O6 C81 C86 C85 -178.4(17) . . . . ?
C82 C81 C86 C85 -8(3) . . . . ?
C84 C85 C86 C81 5(3) . . . . ?
C84 N11 C87 C13F 176.0(16) . . . . ?
Cd3 N11 C87 C13F -1(2) . . . . ?
C9F N2F C13F C12F 0.1(19) . . . . ?
Cd3 N2F C13F C12F -178.0(12) . . . . ?
C9F N2F C13F C87 -177.6(17) . . . . ?
Cd3 N2F C13F C87 4(2) . . . . ?
N11 C87 C13F N2F -2(3) . . . . ?
N11 C87 C13F C12F 179.8(16) . . . . ?
N2F C13F C12F C11F 0(2) . . . . ?
C87 C13F C12F C11F 177.9(17) . . . . ?
C13F C12F C11F C10F -0.3(17) . . . . ?
C12F C11F C10F O4F -179.0(16) . . . . ?
C12F C11F C10F C9F 0.2(16) . . . . ?
C13F N2F C9F C10F -0.2(19) . . . . ?
Cd3 N2F C9F C10F 177.6(12) . . . . ?
O4F C10F C9F N2F 179.4(16) . . . . ?
C11F C10F C9F N2F 0.1(18) . . . . ?
C105 N13 C101 C102 4(3) . . . . ?
Cd6 N13 C101 C102 -177.8(18) . . . . ?
N13 C101 C102 O4P 177(2) . . . . ?
N13 C101 C102 C103 -4(4) . . . . ?
C101 C102 C103 C104 1(4) . . . . ?
O4P C102 C103 C104 180(100) . . . . ?
C102 C103 C104 C105 2(4) . . . . ?
C101 N13 C105 C104 -1(3) . . . . ?
Cd6 N13 C105 C104 -179.0(16) . . . . ?
C101 N13 C105 C106 -178.6(18) . . . . ?
Cd6 N13 C105 C106 3(2) . . . . ?
C103 C104 C105 N13 -3(3) . . . . ?
C103 C104 C105 C106 175(2) . . . . ?
C107 N14 C106 C105 -175.3(15) . . . . ?
Cd6 N14 C106 C105 -15(2) . . . . ?
N13 C105 C106 N14 8(3) . . . . ?
C104 C105 C106 N14 -170(2) . . . . ?
C106 N14 C107 C108 -130.4(18) . . . . ?
Cd6 N14 C107 C108 70.3(17) . . . . ?
C106 N14 C107 C112 59(2) . . . . ?
Cd6 N14 C107 C112 -100.7(16) . . . . ?
C112 C107 C108 C109 -7(2) . . . . ?
N14 C107 C108 C109 -178.1(13) . . . . ?
C107 C108 C109 C110 6(2) . . . . ?
C108 C109 C110 C111 -4(2) . . . . ?
C108 C109 C110 C113 -178.3(13) . . . . ?
C109 C110 C111 C112 2(2) . . . . ?
C113 C110 C111 C112 176.3(14) . . . . ?
C110 C111 C112 C107 -2(3) . . . . ?
C108 C107 C112 C111 5(3) . . . . ?
N14 C107 C112 C111 175.8(15) . . . . ?
C111 C110 C113 C114 158.4(14) . . . . ?
C109 C110 C113 C114 -27(2) . . . . ?
C111 C110 C113 C118 -24(2) . . . . ?
C109 C110 C113 C118 150.8(13) . . . . ?
C118 C113 C114 C115 -2.5(19) . . . . ?
C110 C113 C114 C115 175.6(12) . . . . ?
C113 C114 C115 C116 3.9(19) . . . . ?
C113 C114 C115 C119 -175.7(12) . . . . ?
C114 C115 C116 C117 -3.5(18) . . . . ?
C119 C115 C116 C117 176.2(11) . . . . ?
C115 C116 C117 C118 1.7(18) . . . . ?
C115 C116 C117 C131 -176.5(11) . . . . ?
C116 C117 C118 C113 -0.3(18) . . . . ?
C131 C117 C118 C113 177.9(11) . . . . ?
C114 C113 C118 C117 0.7(19) . . . . ?
C110 C113 C118 C117 -177.4(11) . . . . ?
C116 C115 C119 C120 145.6(12) . . . . ?
C114 C115 C119 C120 -34.8(18) . . . . ?
C116 C115 C119 C124 -34.4(17) . . . . ?
C114 C115 C119 C124 145.2(12) . . . . ?
C124 C119 C120 C121 3.7(17) . . . . ?
C115 C119 C120 C121 -176.2(11) . . . . ?
C119 C120 C121 C122 -0.5(17) . . . . ?
C120 C121 C122 C123 -4.7(17) . . . . ?
C120 C121 C122 N15 177.0(10) . . . . ?
C125 N15 C122 C123 133.9(13) . . . . ?
Cd4 N15 C122 C123 -48.8(15) . . . . ?
C125 N15 C122 C121 -47.8(17) . . . . ?
Cd4 N15 C122 C121 129.5(10) . . . . ?
C121 C122 C123 C124 6.7(18) . . . . ?
N15 C122 C123 C124 -175.0(11) . . . . ?
C122 C123 C124 C119 -3.3(18) . . . . ?
C120 C119 C124 C123 -1.9(17) . . . . ?
C115 C119 C124 C123 178.1(11) . . . . ?
C122 N15 C125 C126 -178.6(12) . . . . ?
Cd4 N15 C125 C126 3.7(18) . . . . ?
C130 N16 C126 C127 1(2) . . . . ?
Cd4 N16 C126 C127 -179.2(14) . . . . ?
C130 N16 C126 C125 -178.6(14) . . . . ?
Cd4 N16 C126 C125 0.6(17) . . . . ?
N15 C125 C126 C127 176.8(16) . . . . ?
N15 C125 C126 N16 -3(2) . . . . ?
N16 C126 C127 C128 0(3) . . . . ?
C125 C126 C127 C128 179.9(18) . . . . ?
C126 C127 C128 C129 -1(3) . . . . ?
C127 C128 C129 C130 1(4) . . . . ?
C127 C128 C129 O4K -177(2) . . . . ?
C126 N16 C130 C129 -1(3) . . . . ?
Cd4 N16 C130 C129 179.4(15) . . . . ?
C128 C129 C130 N16 0(3) . . . . ?
O4K C129 C130 N16 178.7(18) . . . . ?
C118 C117 C131 C132 -27.5(18) . . . . ?
C116 C117 C131 C132 150.7(12) . . . . ?
C118 C117 C131 C136 149.2(12) . . . . ?
C116 C117 C131 C136 -32.7(18) . . . . ?
C136 C131 C132 C133 4.4(19) . . . . ?
C117 C131 C132 C133 -178.8(11) . . . . ?
C131 C132 C133 C134 -4.4(19) . . . . ?
C132 C133 C134 C135 1.5(19) . . . . ?
C132 C133 C134 N17 -178.5(12) . . . . ?
N17 C134 C135 C136 -178.8(12) . . . . ?
C133 C134 C135 C136 1(2) . . . . ?
C134 C135 C136 C131 -1(2) . . . . ?
C132 C131 C136 C135 -1.7(19) . . . . ?
C117 C131 C136 C135 -178.4(12) . . . . ?
C141 N18 C137 C138 2(4) . . . . ?
Cd1 N18 C137 C138 174(2) . . . . ?
N18 C137 C138 C139 -7(4) . . . . ?
N18 C137 C138 O4N 177(2) . . . . ?
C137 C138 C139 C140 10(4) . . . . ?
O4N C138 C139 C140 -175(3) . . . . ?
C138 C139 C140 C141 -7(4) . . . . ?
C137 N18 C141 C140 1(4) . . . . ?
Cd1 N18 C141 C140 -172.4(19) . . . . ?
C137 N18 C141 C142 -179(2) . . . . ?
Cd1 N18 C141 C142 8(3) . . . . ?
C139 C140 C141 N18 2(4) . . . . ?
C139 C140 C141 C142 -178(2) . . . . ?
C143 N19 C142 C141 -170.2(18) . . . . ?
C343 N19 C142 C141 177(2) . . . . ?
Cd1 N19 C142 C141 -6(3) . . . . ?
N18 C141 C142 N19 -1(4) . . . . ?
C140 C141 C142 N19 179(2) . . . . ?
C142 N19 C143 C144 -130(2) . . . . ?
Cd1 N19 C143 C144 65.7(15) . . . . ?
C142 N19 C143 C148 44(3) . . . . ?
Cd1 N19 C143 C148 -120.0(11) . . . . ?
C148 C143 C144 C145 0.0 . . . . ?
N19 C143 C144 C145 174.3(14) . . . . ?
C143 C144 C145 C146 0.0 . . . . ?
C144 C145 C146 C147 0.0 . . . . ?
C144 C145 C146 C149 -173.8(15) . . . . ?
C145 C146 C147 C148 0.0 . . . . ?
C149 C146 C147 C148 173.8(15) . . . . ?
C146 C147 C148 C143 0.0 . . . . ?
C144 C143 C148 C147 0.0 . . . . ?
N19 C143 C148 C147 -174.3(14) . . . . ?
C145 C146 C149 C150 -33(2) . . . . ?
C147 C146 C149 C150 153.0(17) . . . . ?
C145 C146 C149 C154 154.4(17) . . . . ?
C147 C146 C149 C154 -19(2) . . . . ?
C154 C149 C150 C151 -4(3) . . . . ?
C346 C149 C150 C151 168(2) . . . . ?
C146 C149 C150 C151 -176.2(17) . . . . ?
C149 C150 C151 C152 2(3) . . . . ?
C149 C150 C151 C155 -177.3(19) . . . . ?
C150 C151 C152 C153 0(3) . . . . ?
C155 C151 C152 C153 179.1(18) . . . . ?
C151 C152 C153 C154 0(3) . . . . ?
C151 C152 C153 C167 -178.3(18) . . . . ?
C150 C149 C154 C153 4(3) . . . . ?
C346 C149 C154 C153 -169(2) . . . . ?
C146 C149 C154 C153 176.5(18) . . . . ?
C152 C153 C154 C149 -2(3) . . . . ?
C167 C153 C154 C149 176(2) . . . . ?
C150 C151 C155 C160 143(2) . . . . ?
C152 C151 C155 C160 -36(3) . . . . ?
C150 C151 C155 C156 -39(3) . . . . ?
C152 C151 C155 C156 142.3(19) . . . . ?
C160 C155 C156 C157 1(3) . . . . ?
C151 C155 C156 C157 -177.0(19) . . . . ?
C155 C156 C157 C158 0(3) . . . . ?
C156 C157 C158 C159 1(3) . . . . ?
C156 C157 C158 N20 177(2) . . . . ?
C161 N20 C158 C159 136(3) . . . . ?
Cd3 N20 C158 C159 -41(3) . . . . ?
C161 N20 C158 C157 -40(3) . . . . ?
Cd3 N20 C158 C157 142.6(18) . . . . ?
C157 C158 C159 C160 -3(3) . . . . ?
N20 C158 C159 C160 -179.4(17) . . . . ?
C156 C155 C160 C159 -3(3) . . . . ?
C151 C155 C160 C159 174.9(17) . . . . ?
C158 C159 C160 C155 4(3) . . . . ?
C158 N20 C161 C13G -177(2) . . . . ?
Cd3 N20 C161 C13G 0(4) . . . . ?
C9G N2G C13G C12G -1(2) . . . . ?
Cd3 N2G C13G C12G 168.5(16) . . . . ?
C9G N2G C13G C161 177(2) . . . . ?
Cd3 N2G C13G C161 -13(2) . . . . ?
N20 C161 C13G N2G 10(4) . . . . ?
N20 C161 C13G C12G -172(2) . . . . ?
N2G C13G C12G C11G 1(2) . . . . ?
C161 C13G C12G C11G -177(2) . . . . ?
C13G C12G C11G C10G 0(2) . . . . ?
C12G C11G C10G O4G -179(3) . . . . ?
C12G C11G C10G C9G -0.5(18) . . . . ?
C13G N2G C9G C10G 0(2) . . . . ?
Cd3 N2G C9G C10G -167.3(16) . . . . ?
O4G C10G C9G N2G 179(2) . . . . ?
C11G C10G C9G N2G 0.8(19) . . . . ?
C154 C153 C167 C172 153(2) . . . . ?
C152 C153 C167 C172 -28(3) . . . . ?
C154 C153 C167 C168 -27(4) . . . . ?
C152 C153 C167 C168 151(2) . . . . ?
C172 C167 C168 C169 2(4) . . . . ?
C153 C167 C168 C169 -177(2) . . . . ?
C167 C168 C169 C170 -1(4) . . . . ?
C168 C169 C170 C171 -1(4) . . . . ?
C168 C169 C170 N22 175(2) . . . . ?
N22 C170 C171 C172 -174(2) . . . . ?
C169 C170 C171 C172 1(5) . . . . ?
C170 C171 C172 C167 0(4) . . . . ?
C168 C167 C172 C171 -1(4) . . . . ?
C153 C167 C172 C171 178(2) . . . . ?
C142 N19 C343 C344 176(2) . . . . ?
Cd1 N19 C343 C344 -1(2) . . . . ?
C142 N19 C343 C348 5(3) . . . . ?
Cd1 N19 C343 C348 -170.8(18) . . . . ?
C348 C343 C344 C345 0.0 . . . . ?
N19 C343 C344 C345 -171.9(17) . . . . ?
C343 C344 C345 C346 0.0 . . . . ?
C344 C345 C346 C347 0.00(6) . . . . ?
C344 C345 C346 C149 173(2) . . . . ?
C150 C149 C346 C345 36(3) . . . . ?
C154 C149 C346 C345 -152(2) . . . . ?
C150 C149 C346 C347 -151(2) . . . . ?
C154 C149 C346 C347 21(3) . . . . ?
C345 C346 C347 C348 0.0 . . . . ?
C149 C346 C347 C348 -173(2) . . . . ?
C346 C347 C348 C343 0.0 . . . . ?
C344 C343 C348 C347 0.0 . . . . ?
N19 C343 C348 C347 169(2) . . . . ?
C13J N2J C9J C10J 0(2) . . . . ?
Cd2 N2J C9J C10J -168.8(14) . . . . ?
N2J C9J C10J O4J -175(2) . . . . ?
N2J C9J C10J C11J 0.7(19) . . . . ?
O4J C10J C11J C12J 175(2) . . . . ?
C9J C10J C11J C12J -0.3(18) . . . . ?
C10J C11J C12J C13J 0(2) . . . . ?
C9J N2J C13J C12J 0(2) . . . . ?
Cd2 N2J C13J C12J 169.6(15) . . . . ?
C9J N2J C13J C178 -176(2) . . . . ?
Cd2 N2J C13J C178 -6(2) . . . . ?
C11J C12J C13J N2J 1(2) . . . . ?
C11J C12J C13J C178 176(2) . . . . ?
C179 N24 C178 C13J -175.1(18) . . . . ?
Cd2 N24 C178 C13J 9(3) . . . . ?
N2J C13J C178 N24 -3(3) . . . . ?
C12J C13J C178 N24 -178(2) . . . . ?
C178 N24 C179 C180 145(2) . . . . ?
Cd2 N24 C179 C180 -40(3) . . . . ?
C178 N24 C179 C184 -40(3) . . . . ?
Cd2 N24 C179 C184 135.2(17) . . . . ?
C184 C179 C180 C181 8(4) . . . . ?
N24 C179 C180 C181 -177(2) . . . . ?
C179 C180 C181 C182 -6(4) . . . . ?
C180 C181 C182 C183 4(3) . . . . ?
C180 C181 C182 C185 175(2) . . . . ?
C181 C182 C183 C184 -4(3) . . . . ?
C185 C182 C183 C184 -175(2) . . . . ?
C180 C179 C184 C183 -8(3) . . . . ?
N24 C179 C184 C183 177(2) . . . . ?
C182 C183 C184 C179 6(3) . . . . ?
C183 C182 C185 C186 -40(3) . . . . ?
C181 C182 C185 C186 149(2) . . . . ?
C183 C182 C185 C190 137(2) . . . . ?
C181 C182 C185 C190 -35(3) . . . . ?
C190 C185 C186 C187 8(3) . . . . ?
C182 C185 C186 C187 -174.8(19) . . . . ?
C185 C186 C187 C188 -5(3) . . . . ?
C185 C186 C187 C191 176.3(17) . . . . ?
C186 C187 C188 C189 -2(3) . . . . ?
C191 C187 C188 C189 177.0(18) . . . . ?
C187 C188 C189 C190 5(3) . . . . ?
C187 C188 C189 C203 -175(2) . . . . ?
C188 C189 C190 C185 -1(4) . . . . ?
C203 C189 C190 C185 178(2) . . . . ?
C186 C185 C190 C189 -6(4) . . . . ?
C182 C185 C190 C189 178(2) . . . . ?
C186 C187 C191 C196 -32(3) . . . . ?
C188 C187 C191 C196 148.6(18) . . . . ?
C186 C187 C191 C192 149(2) . . . . ?
C188 C187 C191 C192 -30(3) . . . . ?
C196 C191 C192 C193 1(3) . . . . ?
C187 C191 C192 C193 178.7(17) . . . . ?
C191 C192 C193 C194 -4(3) . . . . ?
C192 C193 C194 C195 8(3) . . . . ?
C192 C193 C194 N25 179.4(16) . . . . ?
C197 N25 C194 C195 -120(2) . . . . ?
Cd5 N25 C194 C195 73.5(19) . . . . ?
C197 N25 C194 C193 69(2) . . . . ?
Cd5 N25 C194 C193 -98.0(16) . . . . ?
C193 C194 C195 C196 -9(3) . . . . ?
N25 C194 C195 C196 179.7(14) . . . . ?
C192 C191 C196 C195 -1(3) . . . . ?
C187 C191 C196 C195 -179.2(16) . . . . ?
C194 C195 C196 C191 5(3) . . . . ?
C194 N25 C197 C198 -180.0(16) . . . . ?
Cd5 N25 C197 C198 -12(3) . . . . ?
C202 N26 C198 C199 -6(3) . . . . ?
Cd5 N26 C198 C199 162(2) . . . . ?
C202 N26 C198 C197 -179.4(17) . . . . ?
Cd5 N26 C198 C197 -12(2) . . . . ?
N25 C197 C198 C199 -156(2) . . . . ?
N25 C197 C198 N26 17(3) . . . . ?
N26 C198 C199 C200 6(4) . . . . ?
C197 C198 C199 C200 179(2) . . . . ?
C198 C199 C200 C201 -4(4) . . . . ?
C199 C200 C201 O4A -177(2) . . . . ?
C199 C200 C201 C202 2(4) . . . . ?
C198 N26 C202 C201 4(3) . . . . ?
Cd5 N26 C202 C201 -162.0(16) . . . . ?
O4A C201 C202 N26 176.4(18) . . . . ?
C200 C201 C202 N26 -2(3) . . . . ?
C190 C189 C203 C208 156(3) . . . . ?
C188 C189 C203 C208 -25(4) . . . . ?
C190 C189 C203 C204 -28(4) . . . . ?
C188 C189 C203 C204 151(2) . . . . ?
C208 C203 C204 C205 -6(4) . . . . ?
C189 C203 C204 C205 178(2) . . . . ?
C203 C204 C205 C206 1(4) . . . . ?
C204 C205 C206 C207 2(5) . . . . ?
C204 C205 C206 N27 -180(2) . . . . ?
C205 C206 C207 C208 0(5) . . . . ?
N27 C206 C207 C208 -178(2) . . . . ?
C204 C203 C208 C207 8(4) . . . . ?
C189 C203 C208 C207 -176(2) . . . . ?
C206 C207 C208 C203 -5(4) . . . . ?
C13Q N2Q C9Q C10Q -0.3(18) . . . . ?
Cd6 N2Q C9Q C10Q -170.3(12) . . . . ?
N2Q C9Q C10Q O4Q 175.9(19) . . . . ?
N2Q C9Q C10Q C11Q -2.9(17) . . . . ?
O4Q C10Q C11Q C12Q -175(2) . . . . ?
C9Q C10Q C11Q C12Q 3.7(17) . . . . ?
C10Q C11Q C12Q C13Q -1.6(18) . . . . ?
C9Q N2Q C13Q C12Q 2.5(19) . . . . ?
Cd6 N2Q C13Q C12Q 173.7(12) . . . . ?
C9Q N2Q C13Q C214 -178.9(16) . . . . ?
Cd6 N2Q C13Q C214 -7.7(17) . . . . ?
C11Q C12Q C13Q N2Q -1.6(19) . . . . ?
C11Q C12Q C13Q C214 179.9(17) . . . . ?
C215 N29 C214 C13Q -179.4(14) . . . . ?
Cd6 N29 C214 C13Q 4(2) . . . . ?
N2Q C13Q C214 N29 3(2) . . . . ?
C12Q C13Q C214 N29 -178.8(15) . . . . ?
C214 N29 C215 C220 -39(2) . . . . ?
Cd6 N29 C215 C220 137.0(13) . . . . ?
C214 N29 C215 C216 142.0(16) . . . . ?
Cd6 N29 C215 C216 -42(2) . . . . ?
C220 C215 C216 C217 6(2) . . . . ?
N29 C215 C216 C217 -175.0(15) . . . . ?
C215 C216 C217 C218 -7(2) . . . . ?
C216 C217 C218 C219 5(2) . . . . ?
C216 C217 C218 C221 178.2(14) . . . . ?
C217 C218 C219 C220 -3(2) . . . . ?
C221 C218 C219 C220 -176.0(15) . . . . ?
C218 C219 C220 C215 3(3) . . . . ?
C216 C215 C220 C219 -4(2) . . . . ?
N29 C215 C220 C219 177.3(15) . . . . ?
C219 C218 C221 C226 139.0(16) . . . . ?
C217 C218 C221 C226 -34(2) . . . . ?
C219 C218 C221 C222 -42(2) . . . . ?
C217 C218 C221 C222 145.4(14) . . . . ?
C226 C221 C222 C223 0(2) . . . . ?
C218 C221 C222 C223 -178.8(14) . . . . ?
C221 C222 C223 C224 0(2) . . . . ?
C221 C222 C223 C227 179.7(14) . . . . ?
C222 C223 C224 C225 1(2) . . . . ?
C227 C223 C224 C225 -179.0(15) . . . . ?
C223 C224 C225 C226 -2(2) . . . . ?
C223 C224 C225 C239 -176.6(15) . . . . ?
C224 C225 C226 C221 2(2) . . . . ?
C239 C225 C226 C221 176.5(15) . . . . ?
C222 C221 C226 C225 -1(2) . . . . ?
C218 C221 C226 C225 178.0(15) . . . . ?
C222 C223 C227 C232 -25(2) . . . . ?
C224 C223 C227 C232 154.6(16) . . . . ?
C222 C223 C227 C228 146.7(18) . . . . ?
C224 C223 C227 C228 -33(2) . . . . ?
C232 C227 C228 C229 -11(3) . . . . ?
C223 C227 C228 C229 176.1(19) . . . . ?
C227 C228 C229 C230 6(3) . . . . ?
C228 C229 C230 C231 5(3) . . . . ?
C228 C229 C230 N30 174.5(17) . . . . ?
C233 N30 C230 C231 -122.8(17) . . . . ?
Cd4 N30 C230 C231 73.0(17) . . . . ?
C233 N30 C230 C229 67(2) . . . . ?
Cd4 N30 C230 C229 -97.0(17) . . . . ?
C229 C230 C231 C232 -9(3) . . . . ?
N30 C230 C231 C232 -178.8(13) . . . . ?
C228 C227 C232 C231 7(2) . . . . ?
C223 C227 C232 C231 179.5(14) . . . . ?
C230 C231 C232 C227 3(2) . . . . ?
C230 N30 C233 C234 179.2(13) . . . . ?
Cd4 N30 C233 C234 -15(2) . . . . ?
C238 N31 C234 C235 -1(3) . . . . ?
Cd4 N31 C234 C235 179.4(15) . . . . ?
C238 N31 C234 C233 -176.4(14) . . . . ?
Cd4 N31 C234 C233 3.5(18) . . . . ?
N30 C233 C234 C235 -167.8(18) . . . . ?
N30 C233 C234 N31 8(2) . . . . ?
N31 C234 C235 C236 2(3) . . . . ?
C233 C234 C235 C236 178.0(18) . . . . ?
C234 C235 C236 C237 -5(3) . . . . ?
C235 C236 C237 O4T -176.2(18) . . . . ?
C235 C236 C237 C238 6(3) . . . . ?
C234 N31 C238 C237 2(2) . . . . ?
Cd4 N31 C238 C237 -178.3(12) . . . . ?
O4T C237 C238 N31 177.6(15) . . . . ?
C236 C237 C238 N31 -5(3) . . . . ?
C226 C225 C239 C244 151.3(17) . . . . ?
C224 C225 C239 C244 -34(3) . . . . ?
C226 C225 C239 C240 -22(3) . . . . ?
C224 C225 C239 C240 153.0(16) . . . . ?
C244 C239 C240 C241 3(3) . . . . ?
C225 C239 C240 C241 176.3(17) . . . . ?
C239 C240 C241 C242 0(3) . . . . ?
C240 C241 C242 C243 -3(3) . . . . ?
C240 C241 C242 N32 178.2(18) . . . . ?
N32 C242 C243 C244 -177.9(18) . . . . ?
C241 C242 C243 C244 3(3) . . . . ?
C240 C239 C244 C243 -3(3) . . . . ?
C225 C239 C244 C243 -175.9(16) . . . . ?
C242 C243 C244 C239 0(3) . . . . ?
C249 N33 C245 C246 2(5) . . . . ?
Cd1 N33 C245 C246 -172(3) . . . . ?
N33 C245 C246 C247 -6(6) . . . . ?
N33 C245 C246 O4M -160(3) . . . . ?
C245 C246 C247 C248 6(6) . . . . ?
O4M C246 C247 C248 161(3) . . . . ?
C246 C247 C248 C249 -4(5) . . . . ?
C245 N33 C249 C248 0(4) . . . . ?
Cd1 N33 C249 C248 175(2) . . . . ?
C245 N33 C249 C250 -178(2) . . . . ?
Cd1 N33 C249 C250 -2(3) . . . . ?
C247 C248 C249 N33 1(5) . . . . ?
C247 C248 C249 C250 179(3) . . . . ?
C251 N34 C250 C249 -177.3(18) . . . . ?
Cd1 N34 C250 C249 8(3) . . . . ?
N33 C249 C250 N34 -4(4) . . . . ?
C248 C249 C250 N34 178(2) . . . . ?
C250 N34 C251 C256 -43(3) . . . . ?
Cd1 N34 C251 C256 130.4(15) . . . . ?
C250 N34 C251 C252 135.1(18) . . . . ?
Cd1 N34 C251 C252 -51(2) . . . . ?
C256 C251 C252 C253 2(3) . . . . ?
N34 C251 C252 C253 -176.9(15) . . . . ?
C251 C252 C253 C254 -1(3) . . . . ?
C252 C253 C254 C255 -2(2) . . . . ?
C252 C253 C254 C257 177.4(15) . . . . ?
C253 C254 C255 C256 4(3) . . . . ?
C257 C254 C255 C256 -174.8(17) . . . . ?
C252 C251 C256 C255 1(3) . . . . ?
N34 C251 C256 C255 179.4(17) . . . . ?
C254 C255 C256 C251 -4(3) . . . . ?
C253 C254 C257 C258 141.2(17) . . . . ?
C255 C254 C257 C258 -40(2) . . . . ?
C253 C254 C257 C262 -35(2) . . . . ?
C255 C254 C257 C262 144.6(17) . . . . ?
C262 C257 C258 C259 -3(3) . . . . ?
C254 C257 C258 C259 -179.2(15) . . . . ?
C257 C258 C259 C260 2(3) . . . . ?
C257 C258 C259 C263 179.9(16) . . . . ?
C258 C259 C260 C261 0(3) . . . . ?
C263 C259 C260 C261 -177.5(16) . . . . ?
C259 C260 C261 C262 -1(3) . . . . ?
C259 C260 C261 C275 179.6(15) . . . . ?
C260 C261 C262 C257 0(2) . . . . ?
C275 C261 C262 C257 179.2(15) . . . . ?
C258 C257 C262 C261 2(2) . . . . ?
C254 C257 C262 C261 178.0(15) . . . . ?
C258 C259 C263 C268 -34(3) . . . . ?
C260 C259 C263 C268 144.2(19) . . . . ?
C258 C259 C263 C264 146.2(19) . . . . ?
C260 C259 C263 C264 -36(3) . . . . ?
C268 C263 C264 C265 -7(3) . . . . ?
C259 C263 C264 C265 174(2) . . . . ?
C263 C264 C265 C266 2(4) . . . . ?
C264 C265 C266 C267 4(4) . . . . ?
C264 C265 C266 N35 179(2) . . . . ?
C269 N35 C266 C267 -123(3) . . . . ?
Cd3 N35 C266 C267 77(2) . . . . ?
C269 N35 C266 C265 62(3) . . . . ?
Cd3 N35 C266 C265 -98(2) . . . . ?
C265 C266 C267 C268 -4(4) . . . . ?
N35 C266 C267 C268 -179.3(16) . . . . ?
C266 C267 C268 C263 0(3) . . . . ?
C264 C263 C268 C267 6(3) . . . . ?
C259 C263 C268 C267 -174.7(18) . . . . ?
C266 N35 C269 C13D -175(2) . . . . ?
Cd3 N35 C269 C13D -13(3) . . . . ?
C9D N2D C13D C12D 1(2) . . . . ?
Cd3 N2D C13D C12D 179.0(16) . . . . ?
C9D N2D C13D C269 -179(2) . . . . ?
Cd3 N2D C13D C269 -1(2) . . . . ?
N35 C269 C13D N2D 10(4) . . . . ?
N35 C269 C13D C12D -170(2) . . . . ?
N2D C13D C12D C11D -1(2) . . . . ?
C269 C13D C12D C11D 179(2) . . . . ?
C13D C12D C11D C10D -1(2) . . . . ?
C12D C11D C10D C9D 2.7(18) . . . . ?
C12D C11D C10D O4D -175(2) . . . . ?
C13D N2D C9D C10D 1(2) . . . . ?
Cd3 N2D C9D C10D -176.6(15) . . . . ?
C11D C10D C9D N2D -2.8(19) . . . . ?
O4D C10D C9D N2D 175.6(19) . . . . ?
C262 C261 C275 C280 155.2(18) . . . . ?
C260 C261 C275 C280 -26(3) . . . . ?
C262 C261 C275 C276 -25(3) . . . . ?
C260 C261 C275 C276 153.6(18) . . . . ?
C280 C275 C276 C277 -4(3) . . . . ?
C261 C275 C276 C277 176.8(19) . . . . ?
C275 C276 C277 C278 5(4) . . . . ?
C276 C277 C278 C279 -4(4) . . . . ?
C276 C277 C278 N37 -176(2) . . . . ?
N37 C278 C279 C280 174.4(19) . . . . ?
C277 C278 C279 C280 2(4) . . . . ?
C278 C279 C280 C275 -2(3) . . . . ?
C276 C275 C280 C279 2(3) . . . . ?
C261 C275 C280 C279 -178.1(17) . . . . ?
C13I N2I C9I C10I 1(2) . . . . ?
Cd2 N2I C9I C10I -178(2) . . . . ?
N2I C9I C10I O4I 177(3) . . . . ?
N2I C9I C10I C11I -2(2) . . . . ?
O4I C10I C11I C12I -179(3) . . . . ?
C9I C10I C11I C12I -0.1(19) . . . . ?
C10I C11I C12I C13I 2(2) . . . . ?
C9I N2I C13I C12I 1(2) . . . . ?
Cd2 N2I C13I C12I 180(2) . . . . ?
C9I N2I C13I C286 -164(3) . . . . ?
Cd2 N2I C13I C286 15(3) . . . . ?
C11I C12I C13I N2I -2(2) . . . . ?
C11I C12I C13I C286 163(3) . . . . ?
C287 N39 C286 C13X 171(3) . . . . ?
Cd2 N39 C286 C13X -36(4) . . . . ?
C287 N39 C286 C13I -152(2) . . . . ?
Cd2 N39 C286 C13I 1(3) . . . . ?
N2I C13I C286 N39 -11(4) . . . . ?
C12I C13I C286 N39 -177(3) . . . . ?
C286 N39 C287 C292 51(4) . . . . ?
Cd2 N39 C287 C292 -100(2) . . . . ?
C286 N39 C287 C288 -128(3) . . . . ?
Cd2 N39 C287 C288 80(2) . . . . ?
C292 C287 C288 C289 -2(3) . . . . ?
N39 C287 C288 C289 176.8(18) . . . . ?
C287 C288 C289 C290 2(3) . . . . ?
C288 C289 C290 C291 -3(3) . . . . ?
C288 C289 C290 C293 -175.2(16) . . . . ?
C289 C290 C291 C292 3(3) . . . . ?
C293 C290 C291 C292 175.3(18) . . . . ?
C288 C287 C292 C291 2(3) . . . . ?
N39 C287 C292 C291 -176.8(19) . . . . ?
C290 C291 C292 C287 -2(3) . . . . ?
C289 C290 C293 C294 -41(3) . . . . ?
C291 C290 C293 C294 145.9(19) . . . . ?
C289 C290 C293 C298 140.4(18) . . . . ?
C291 C290 C293 C298 -32(3) . . . . ?
C298 C293 C294 C295 -2(3) . . . . ?
C290 C293 C294 C295 179.9(15) . . . . ?
C293 C294 C295 C296 2(2) . . . . ?
C293 C294 C295 C299 -178.3(15) . . . . ?
C294 C295 C296 C297 -2(2) . . . . ?
C299 C295 C296 C297 178.2(13) . . . . ?
C295 C296 C297 C298 2(2) . . . . ?
C295 C296 C297 C311 -179.6(13) . . . . ?
C296 C297 C298 C293 -2(2) . . . . ?
C311 C297 C298 C293 179.6(15) . . . . ?
C294 C293 C298 C297 2(2) . . . . ?
C290 C293 C298 C297 -179.7(14) . . . . ?
C294 C295 C299 C304 145.2(15) . . . . ?
C296 C295 C299 C304 -35(2) . . . . ?
C294 C295 C299 C300 -33(2) . . . . ?
C296 C295 C299 C300 146.7(14) . . . . ?
C304 C299 C300 C301 6(2) . . . . ?
C295 C299 C300 C301 -176.1(15) . . . . ?
C299 C300 C301 C302 -5(3) . . . . ?
C300 C301 C302 C303 0(2) . . . . ?
C300 C301 C302 N40 -179.2(15) . . . . ?
C305 N40 C302 C303 148.6(16) . . . . ?
Cd5 N40 C302 C303 -38.6(18) . . . . ?
C305 N40 C302 C301 -32(2) . . . . ?
Cd5 N40 C302 C301 140.9(12) . . . . ?
C301 C302 C303 C304 3(2) . . . . ?
N40 C302 C303 C304 -177.4(14) . . . . ?
C302 C303 C304 C299 -2(2) . . . . ?
C300 C299 C304 C303 -2(2) . . . . ?
C295 C299 C304 C303 179.4(14) . . . . ?
C302 N40 C305 C306 -179.7(16) . . . . ?
Cd5 N40 C305 C306 7(2) . . . . ?
C310 N41 C306 C307 8(3) . . . . ?
Cd5 N41 C306 C307 169.3(17) . . . . ?
C310 N41 C306 C305 -177.8(17) . . . . ?
Cd5 N41 C306 C305 -17(2) . . . . ?
N40 C305 C306 N41 7(3) . . . . ?
N40 C305 C306 C307 -179(2) . . . . ?
N41 C306 C307 C308 -5(4) . . . . ?
C305 C306 C307 C308 -179(2) . . . . ?
C306 C307 C308 C309 3(4) . . . . ?
C307 C308 C309 C310 -3(4) . . . . ?
C307 C308 C309 O4C -178(2) . . . . ?
C306 N41 C310 C309 -8(3) . . . . ?
Cd5 N41 C310 C309 -167.2(16) . . . . ?
C308 C309 C310 N41 6(4) . . . . ?
O4C C309 C310 N41 180(2) . . . . ?
C298 C297 C311 C316 -22(2) . . . . ?
C296 C297 C311 C316 159.9(15) . . . . ?
C298 C297 C311 C312 155.2(14) . . . . ?
C296 C297 C311 C312 -23(2) . . . . ?
C316 C311 C312 C313 -3(2) . . . . ?
C297 C311 C312 C313 179.7(14) . . . . ?
C311 C312 C313 C314 4(2) . . . . ?
C312 C313 C314 C315 -2(3) . . . . ?
C312 C313 C314 N42 179.0(15) . . . . ?
C313 C314 C315 C316 -1(3) . . . . ?
N42 C314 C315 C316 178.7(16) . . . . ?
C312 C311 C316 C315 1(2) . . . . ?
C297 C311 C316 C315 177.9(15) . . . . ?
C314 C315 C316 C311 1(3) . . . . ?
C202 C201 O4A C2A -174.9(19) . . . . ?
C200 C201 O4A C2A 4(4) . . . . ?
C201 O4A C2A C3A -176.2(19) . . . . ?
O4A C2A C3A C4A -71(2) . . . . ?
C2A C3A C4A C5A -35(2) . . . . ?
C3A C4A C5A C6A -171.7(15) . . . . ?
C4A C5A C6A C7A -175.3(15) . . . . ?
C5A C6A C7A C8A -53(2) . . . . ?
C78 C79 O4B C2B -15(3) . . . . ?
C80 C79 O4B C2B 168.8(18) . . . . ?
C79 O4B C2B C3B 178.3(17) . . . . ?
O4B C2B C3B C4B -73(2) . . . . ?
C2B C3B C4B C5B -113(3) . . . . ?
C3B C4B C5B C6B -111(3) . . . . ?
C4B C5B C6B C7B -101(4) . . . . ?
N1B C8B C7B C6B 87(12) . . . . ?
C5B C6B C7B C8B 87(4) . . . . ?
C310 C309 O4C C2C -5(5) . . . . ?
C308 C309 O4C C2C 170(3) . . . . ?
C309 O4C C2C C3C -171(3) . . . . ?
O4C C2C C3C C4C -158(3) . . . . ?
C2C C3C C4C C5C -155(5) . . . . ?
C3C C4C C5C C6C 166(7) . . . . ?
C7C C6C C5C C4C -170(5) . . . . ?
C5C C6C C7C C8C -62(11) . . . . ?
C6C C7C C8C N1C 147(26) . . . . ?
C11D C10D O4D C2D -1(2) . . . . ?
C9D C10D O4D C2D -179(2) . . . . ?
C10D O4D C2D C3D 152(3) . . . . ?
O4D C2D C3D C4D 74(5) . . . . ?
C2D C3D C4D C5D 103(7) . . . . ?
C3D C4D C5D C6D 31(15) . . . . ?
C4D C5D C6D C7D 165(7) . . . . ?
C5D C6D C7D C8D -11(15) . . . . ?
C11F C10F O4F C2F -1(2) . . . . ?
C9F C10F O4F C2F -179.8(19) . . . . ?
C10F O4F C2F C3F 169(2) . . . . ?
O4F C2F C3F C4F 159(4) . . . . ?
O4F C2F C3F C4V -70(4) . . . . ?
C2F C3F C4F C5F -173(5) . . . . ?
C3F C4F C5F C6F -179(5) . . . . ?
C4F C5F C6F C7F 178(5) . . . . ?
C5F C6F C7F C8F 176(4) . . . . ?
C6F C7F C8F N1F 125(13) . . . . ?
C11G C10G O4G C2G 3(3) . . . . ?
C9G C10G O4G C2G -176(3) . . . . ?
C10G O4G C2G C3G 171(5) . . . . ?
O4G C2G C3G C4G 150(7) . . . . ?
C2G C3G C4G C5G 129(6) . . . . ?
C3G C4G C5G C6G 115(7) . . . . ?
C4G C5G C6G C7G 146(8) . . . . ?
C5G C6G C7G C8G 168(8) . . . . ?
C6G C7G C8G N1G -91(35) . . . . ?
C40 C41 O4U C2U 81(6) . . . . ?
C42 C41 O4U C2U -102(5) . . . . ?
C41 O4U C2U C3U 165(5) . . . . ?
O4U C2U C3U C4U 63(9) . . . . ?
C41 C2U C3U C4U 85(12) . . . . ?
C2U C3U C4U C5U 173(5) . . . . ?
C3U C4U C5U C6U 111(8) . . . . ?
C7U C6U C5U C4U 137(7) . . . . ?
C5U C6U C7U C8U 34(10) . . . . ?
C6U C7U C8U N1U 30(9) . . . . ?
C9I C10I O4I C2I 11(4) . . . . ?
C11I C10I O4I C2I -170(3) . . . . ?
C2I C3I C4I C5I -44(19) . . . . ?
C4I C3I C2I O4I 124(13) . . . . ?
C10I O4I C2I C3I 36(5) . . . . ?
C3I C4I C5I C6I 110(10) . . . . ?
C4I C5I C6I C7I 174(8) . . . . ?
N1I C8I C7I C6I 118(38) . . . . ?
C5I C6I C7I C8I 114(10) . . . . ?
C11J C10J O4J C2J -4(3) . . . . ?
C9J C10J O4J C2J 171(3) . . . . ?
C10J O4J C2J C3J 174(4) . . . . ?
C10J O4J C2J C3W 161(4) . . . . ?
C3J C4J C5J C6J 120(13) . . . . ?
C4J C5J C6J C7J -175(11) . . . . ?
C5J C6J C7J C8J 178(13) . . . . ?
C6J C7J C8J N1J -22(67) . . . . ?
O4J C2J C3J C4J 56(8) . . . . ?
C5J C4J C3J C2J 43(8) . . . . ?
O4K C2K C3K C4K -65(4) . . . . ?
C2K C3K C4K C5K -165(3) . . . . ?
C3K C4K C5K C6K -168(4) . . . . ?
C4K C5K C6K C7K 170(3) . . . . ?
C5K C6K C7K C8K 138(4) . . . . ?
C6K C7K C8K N1K 103(10) . . . . ?
C130 C129 O4K C2K 163(2) . . . . ?
C128 C129 O4K C2K -18(4) . . . . ?
C3K C2K O4K C129 -156(2) . . . . ?
C245 C246 O4M C2M 18(7) . . . . ?
C247 C246 O4M C2M -136(5) . . . . ?
C246 O4M C2M C3M 176(4) . . . . ?
C246 O4M C2M C3Y -12(7) . . . . ?
O4M C2M C3M C4M -107(4) . . . . ?
C2M C3M C4M C5M -108(5) . . . . ?
C3M C4M C5M C6M -178(5) . . . . ?
C4M C5M C6M C7M 162(5) . . . . ?
C5M C6M C7M C8M 39(8) . . . . ?
C6M C7M C8M N1M -123(19) . . . . ?
C137 C138 O4N C2N 179(3) . . . . ?
C139 C138 O4N C2N 4(5) . . . . ?
C138 O4N C2N C3N -172(3) . . . . ?
O4N C2N C3N C4N -66(4) . . . . ?
C2N C3N C4N C5N -157(3) . . . . ?
C3N C4N C5N C6N -127(6) . . . . ?
C4N C5N C6N C7N 176(5) . . . . ?
C5N C6N C7N C8N 14(8) . . . . ?
C6N C7N C8N N1N 126(20) . . . . ?
C53 C52 O4O C2O 9(4) . . . . ?
C51 C52 O4O C2O 177(2) . . . . ?
C52 O4O C2O C3O -180(2) . . . . ?
O4O C2O C3O C4O -156(2) . . . . ?
C2O C3O C4O C5O 173(3) . . . . ?
C3O C4O C5O C6O -11(5) . . . . ?
C4O C5O C6O C7O -80(4) . . . . ?
C5O C6O C7O C8O -90(6) . . . . ?
C6O C7O C8O N1O -19(14) . . . . ?
C101 C102 O4P C2P -179(3) . . . . ?
C103 C102 O4P C2P 2(4) . . . . ?
C102 O4P C2P C3P 174(3) . . . . ?
O4P C2P C3P C4P -172(3) . . . . ?
C2P C3P C4P C5P 159(4) . . . . ?
C3P C4P C5P C6P 167(5) . . . . ?
C4P C5P C6P C7P -159(6) . . . . ?
C5P C6P C7P C8P -156(6) . . . . ?
C6P C7P C8P N1P 172(39) . . . . ?
C11Q C10Q O4Q C2Q 172.3(18) . . . . ?
C9Q C10Q O4Q C2Q -6(3) . . . . ?
C10Q O4Q C2Q C3Q -167(2) . . . . ?
O4Q C2Q C3Q C4Q -179(4) . . . . ?
C2Q C3Q C4Q C5Q -129(5) . . . . ?
C3Q C4Q C5Q C6Q -31(8) . . . . ?
C4Q C5Q C6Q C7Q 174(6) . . . . ?
C5Q C6Q C7Q C8Q 116(9) . . . . ?
C6Q C7Q C8Q N1Q -179(100) . . . . ?
C28 C29 O4R C2R -1(3) . . . . ?
C30 C29 O4R C2R -178(2) . . . . ?
C29 O4R C2R C3R 174.4(19) . . . . ?
O4R C2R C3R C4R 75(3) . . . . ?
C2R C3R C4R C5R 80(4) . . . . ?
C3R C4R C5R C6R 150(4) . . . . ?
C4R C5R C6R C7R 172(5) . . . . ?
C5R C6R C7R C8R 152(6) . . . . ?
C6R C7R C8R N1R -20(25) . . . . ?
C236 C237 O4T C2T -6(3) . . . . ?
C238 C237 O4T C2T 171.9(16) . . . . ?
C237 O4T C2T C3T 179.8(17) . . . . ?
O4T C2T C3T C4T -59(3) . . . . ?
C2T C3T C4T C5T -172(3) . . . . ?
C3T C4T C5T C6T -140(3) . . . . ?
C4T C5T C6T C7T -65(5) . . . . ?
C5T C6T C7T C8T -103(5) . . . . ?
C6T C7T C8T N1T -157(14) . . . . ?
C3 C2 O4Z C2Z -1(3) . . . . ?
C1 C2 O4Z C2Z 178.9(18) . . . . ?
C2 O4Z C2Z C3Z 170.9(19) . . . . ?
O4Z C2Z C3Z C4Z -64(3) . . . . ?
C2Z C3Z C4Z C5Z -176.0(18) . . . . ?
C3Z C4Z C5Z C6Z -170(2) . . . . ?
C4Z C5Z C6Z C7Z 171(3) . . . . ?
C5Z C6Z C7Z C8Z 176(3) . . . . ?
C6Z C7Z C8Z N1Z 77(18) . . . . ?
N39 C286 C13X N2X 29(4) . . . . ?
N39 C286 C13X C12X -163(2) . . . . ?
C11X C12X C13X N2X -1(2) . . . . ?
C11X C12X C13X C286 -169(3) . . . . ?
C13X C12X C11X C10X 0(2) . . . . ?
C2X O4X C10X C9X -178(3) . . . . ?
C2X O4X C10X C11X 0(3) . . . . ?
C12X C11X C10X O4X -175(3) . . . . ?
C12X C11X C10X C9X 1.8(19) . . . . ?
O4X C10X C9X N2X 175(2) . . . . ?
C11X C10X C9X N2X -3(2) . . . . ?
C10X C9X N2X C13X 1(2) . . . . ?
C10X C9X N2X Cd2 171(2) . . . . ?
C286 C13X N2X C9X 167(4) . . . . ?
C12X C13X N2X C9X 1(2) . . . . ?
C286 C13X N2X Cd2 -4(4) . . . . ?
C12X C13X N2X Cd2 -171(2) . . . . ?
C2X C3X C4X C5X 138(6) . . . . ?
C10X O4X C2X C3X -164(4) . . . . ?
C4X C3X C2X O4X 61(7) . . . . ?
C3X C4X C5X C6X 143(6) . . . . ?
C4X C5X C6X C7X -120(8) . . . . ?
N1X C8X C7X C6X 2(47) . . . . ?
C5X C6X C7X C8X -104(9) . . . . ?
C40 C41 O4H C2H -1(9) . . . . ?
C42 C41 O4H C2H -179(5) . . . . ?
C41 O4H C2H C3H -177(5) . . . . ?
O4H C2H C3H C4H 88(6) . . . . ?
C2H C3H C4H C5H 159(6) . . . . ?
C3H C4H C5H C6H -158(6) . . . . ?
N1H C8H C7H C6H 118(24) . . . . ?
C4H C5H C6H C7H -59(7) . . . . ?
C8H C7H C6H C5H -96(6) . . . . ?
C2F C3F C4V C5V -165(5) . . . . ?
C3F C4V C5V C6V 177(5) . . . . ?
C7V C6V C5V C4V -177(6) . . . . ?
C5V C6V C7V C8V 169(6) . . . . ?
C6V C7V C8V N1V 144(43) . . . . ?
O4J C2J C3W C4W -59(9) . . . . ?
C6W C7W C8W N1W 147(69) . . . . ?
C8W C7W C6W C5W 88(10) . . . . ?
C2J C3W C4W C5W -177(6) . . . . ?
C3W C4W C5W C6W 88(10) . . . . ?
C7W C6W C5W C4W -108(7) . . . . ?
C8Y C7Y C6Y C5Y -173(9) . . . . ?
O4M C2M C3Y C4Y 79(6) . . . . ?
C2M C3Y C4Y C5Y 169(6) . . . . ?
C7Y C6Y C5Y C4Y 123(10) . . . . ?
C3Y C4Y C5Y C6Y -153(6) . . . . ?
C6Y C7Y C8Y N1Y -166(36) . . . . ?
