#------------------------------------------------------------------------------
#$Date: 2020-09-10 04:17:30 +0300 (Thu, 10 Sep 2020) $
#$Revision: 256288 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/90/1559031.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_1559031
loop_
_publ_author_name
'Plajer, Alex J.'
'Rizzuto, Felix'
'von Krbek, Larissa K. S.'
'Gisbert, Yohan'
'Martínez-Agramunt, Víctor'
'Nitschke, Jonathan'
_publ_section_title
;
 Oxidation triggers guest dissociation during reorganization of an FeII4L6
 twisted parallelogram
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04352D
_journal_year                    2020
_chemical_formula_moiety
'C192 H144 Fe10 N36, 8(C2 F6 N O4 S2), 5(C2 H3 N)'
_chemical_formula_sum            'C218 H159 F48 Fe10 N49 O32 S16'
_chemical_formula_weight         5960.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-05-30 deposited with the CCDC.	2020-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.651(5)
_cell_length_b                   27.050(5)
_cell_length_c                   36.959(7)
_cell_measurement_reflns_used    16196
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.1087
_cell_measurement_theta_min      1.1461
_cell_volume                     26330(9)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.8.1-g1afca60c-release-hotfix1'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.8.1-g1afca60c-release-hotfix1
pointless (Evans, P., 2006)
XIA2 0.5.474-gb1e580cd-dials-1.8 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1258
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            98034
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        18.248
_diffrn_reflns_theta_max         18.248
_diffrn_reflns_theta_min         1.046
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9524
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.046: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       block
_exptl_crystal_F_000             12056
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3364
_refine_ls_number_reflns         20709
_refine_ls_number_restraints     7475
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.1492
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+400.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3261
_refine_ls_wR_factor_ref         0.3409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12914
_reflns_number_total             20709
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04352d2.cif
_cod_data_source_block           P21C_A_SQ
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559031
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.894
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe01 Fe 0.71944(12) 0.70594(11) 0.66917(8) 0.1068(10) Uani 1 1 d . . . . .
Fe03 Fe 0.57371(14) 0.72158(12) 0.39077(8) 0.1228(11) Uani 1 1 d . . . . .
Fe04 Fe 0.22245(13) 0.75748(12) 0.56502(9) 0.1195(11) Uani 1 1 d . . . . .
Fe08 Fe 0.05861(14) 0.71491(13) 0.29598(10) 0.1375(12) Uani 1 1 d . . . . .
Fe10 Fe 0.47763(14) 0.85944(12) 0.71247(9) 0.1287(12) Uani 1 1 d . . . . .
Fe20 Fe 0.50107(13) 0.90529(12) 0.53770(9) 0.1197(11) Uani 1 1 d . . . . .
Fe30 Fe 0.63331(14) 0.47266(13) 0.52767(11) 0.1459(14) Uani 1 1 d . . . . .
Fe40 Fe 0.31497(17) 0.8294(2) 0.24581(11) 0.187(2) Uani 1 1 d . . . . .
Fe50 Fe 0.10656(13) 0.50340(13) 0.45199(10) 0.1347(12) Uani 1 1 d . . . . .
Fe60 Fe 0.27042(16) 0.93482(16) 0.40204(10) 0.1578(14) Uani 1 1 d . . . . .
C100 C 0.1171(7) 0.7313(8) 0.5775(5) 0.127(6) Uani 1 1 d D U . . .
H100 H 0.111580 0.714709 0.554594 0.152 Uiso 1 1 calc R U . . .
C101 C 0.0776(7) 0.7328(8) 0.5974(6) 0.139(6) Uani 1 1 d D U . . .
H101 H 0.047201 0.714936 0.589527 0.167 Uiso 1 1 calc R U . . .
C102 C 0.0827(7) 0.7608(8) 0.6291(6) 0.138(6) Uani 1 1 d D U . . .
H102 H 0.054946 0.764949 0.642101 0.165 Uiso 1 1 calc R U . . .
C103 C 0.1285(7) 0.7822(7) 0.6412(4) 0.133(6) Uani 1 1 d D U . . .
H103 H 0.133246 0.800506 0.663440 0.159 Uiso 1 1 calc R U . . .
C104 C 0.1675(7) 0.7774(8) 0.6215(5) 0.122(6) Uani 1 1 d D U . . .
C105 C 0.2938(6) 0.8120(7) 0.6239(6) 0.130(5) Uani 1 1 d D U . . .
C106 C 0.2969(7) 0.8572(7) 0.6419(5) 0.129(6) Uani 1 1 d D U . . .
H106 H 0.267064 0.873904 0.646252 0.155 Uiso 1 1 calc R U . . .
C107 C 0.3434(7) 0.8771(7) 0.6533(6) 0.139(6) Uani 1 1 d D U . . .
H107 H 0.344648 0.907871 0.665813 0.167 Uiso 1 1 calc R U . . .
C108 C 0.3895(6) 0.8559(7) 0.6480(6) 0.134(5) Uani 1 1 d D U . . .
C109 C 0.3857(7) 0.8101(7) 0.6308(6) 0.136(6) Uani 1 1 d D U . . .
H109 H 0.415773 0.792491 0.628183 0.163 Uiso 1 1 calc R U . . .
C110 C 0.3395(7) 0.7898(7) 0.6176(6) 0.137(6) Uani 1 1 d D U . . .
H110 H 0.338165 0.760088 0.603823 0.165 Uiso 1 1 calc R U . . .
C111 C 0.4390(7) 0.8775(8) 0.6611(6) 0.146(6) Uani 1 1 d D U . . .
C112 C 0.4500(8) 0.9186(8) 0.6850(6) 0.163(7) Uani 1 1 d D U . . .
H112 H 0.425334 0.938865 0.693735 0.196 Uiso 1 1 calc R U . . .
C113 C 0.5012(9) 0.9246(9) 0.6934(7) 0.171(7) Uani 1 1 d D U . . .
H113 H 0.517842 0.950395 0.708045 0.205 Uiso 1 1 calc R U . . .
C114 C 0.5246(7) 0.8872(9) 0.6773(7) 0.160(7) Uani 1 1 d D U . . .
H114 H 0.560230 0.882936 0.678450 0.193 Uiso 1 1 calc R U . . .
C115 C 0.4875(8) 0.8572(8) 0.6591(6) 0.150(6) Uani 1 1 d D U . . .
H115 H 0.493509 0.827216 0.647010 0.180 Uiso 1 1 calc R U . . .
N100 N 0.1632(6) 0.7519(6) 0.5882(4) 0.122(5) Uani 1 1 d D U . . .
N101 N 0.2152(6) 0.7957(6) 0.6334(4) 0.127(5) Uani 1 1 d D U . . .
N102 N 0.2467(5) 0.7894(6) 0.6106(4) 0.120(5) Uani 1 1 d D U . . .
C120 C 0.8295(7) 0.6791(8) 0.6929(5) 0.130(6) Uani 1 1 d D U . . .
H120 H 0.831802 0.668167 0.668760 0.156 Uiso 1 1 calc R U . . .
C121 C 0.8727(7) 0.6776(8) 0.7185(5) 0.132(6) Uani 1 1 d D U . . .
H121 H 0.903504 0.665370 0.711962 0.159 Uiso 1 1 calc R U . . .
C122 C 0.8714(7) 0.6938(8) 0.7537(5) 0.131(6) Uani 1 1 d D U . . .
H122 H 0.900331 0.691160 0.772073 0.158 Uiso 1 1 calc R U . . .
C123 C 0.8275(7) 0.7135(8) 0.7612(5) 0.124(6) Uani 1 1 d D U . . .
H123 H 0.826358 0.727323 0.784672 0.149 Uiso 1 1 calc R U . . .
C124 C 0.7845(6) 0.7137(8) 0.7352(5) 0.114(5) Uani 1 1 d D U . . .
C125 C 0.6575(6) 0.7475(6) 0.7238(5) 0.113(5) Uani 1 1 d D U . . .
C126 C 0.6555(6) 0.7937(6) 0.7402(4) 0.118(5) Uani 1 1 d D U . . .
H126 H 0.685717 0.812404 0.746536 0.142 Uiso 1 1 calc R U . . .
C127 C 0.6103(6) 0.8124(7) 0.7473(5) 0.116(5) Uani 1 1 d D U . . .
H127 H 0.610129 0.843907 0.758612 0.139 Uiso 1 1 calc R U . . .
C128 C 0.5646(6) 0.7870(6) 0.7387(5) 0.116(5) Uani 1 1 d D U . . .
C129 C 0.5668(6) 0.7415(6) 0.7213(5) 0.116(5) Uani 1 1 d D U . . .
H129 H 0.536377 0.723298 0.714427 0.139 Uiso 1 1 calc R U . . .
C130 C 0.6113(6) 0.7227(6) 0.7139(5) 0.116(5) Uani 1 1 d D U . . .
H130 H 0.611184 0.691758 0.701703 0.139 Uiso 1 1 calc R U . . .
C131 C 0.5169(6) 0.8082(7) 0.7453(5) 0.124(5) Uani 1 1 d D U . . .
C132 C 0.4673(7) 0.7933(7) 0.7317(5) 0.130(6) Uani 1 1 d D U . . .
H132 H 0.459016 0.765486 0.716289 0.156 Uiso 1 1 calc R U . . .
C133 C 0.4322(7) 0.8241(8) 0.7436(6) 0.138(6) Uani 1 1 d D U . . .
H133 H 0.396337 0.820165 0.738920 0.165 Uiso 1 1 calc R U . . .
C134 C 0.4582(8) 0.8613(8) 0.7634(6) 0.145(6) Uani 1 1 d D U . . .
H134 H 0.443554 0.888343 0.774495 0.174 Uiso 1 1 calc R U . . .
C135 C 0.5091(7) 0.8527(7) 0.7643(5) 0.139(6) Uani 1 1 d D U . . .
H135 H 0.535429 0.873537 0.775884 0.167 Uiso 1 1 calc R U . . .
N120 N 0.7841(5) 0.6949(6) 0.6998(4) 0.118(5) Uani 1 1 d D U . . .
N121 N 0.7390(6) 0.7319(6) 0.7428(4) 0.117(5) Uani 1 1 d D U . . .
N122 N 0.7037(5) 0.7292(6) 0.7156(5) 0.114(5) Uani 1 1 d D U . . .
C200 C 0.7044(7) 0.6046(6) 0.6984(4) 0.123(6) Uani 1 1 d D U . . .
H200 H 0.731697 0.609962 0.717731 0.148 Uiso 1 1 calc R U . . .
C201 C 0.6814(8) 0.5590(6) 0.6950(5) 0.125(6) Uani 1 1 d D U . . .
H201 H 0.695844 0.532452 0.709971 0.150 Uiso 1 1 calc R U . . .
C202 C 0.6378(8) 0.5509(6) 0.6703(5) 0.123(6) Uani 1 1 d D U . . .
H202 H 0.620906 0.519932 0.669297 0.148 Uiso 1 1 calc R U . . .
C203 C 0.6196(7) 0.5886(6) 0.6473(5) 0.120(5) Uani 1 1 d D U . . .
H203 H 0.591377 0.583596 0.628616 0.144 Uiso 1 1 calc R U . . .
C204 C 0.6429(6) 0.6338(6) 0.6518(5) 0.114(5) Uani 1 1 d D U . . .
C205 C 0.6336(7) 0.7552(5) 0.6178(4) 0.095(4) Uani 1 1 d D U . . .
C206 C 0.6359(7) 0.8018(5) 0.6338(4) 0.098(5) Uani 1 1 d D U . . .
H206 H 0.651670 0.805189 0.658538 0.118 Uiso 1 1 calc R U . . .
C207 C 0.6160(7) 0.8431(6) 0.6152(4) 0.103(5) Uani 1 1 d D U . . .
H207 H 0.618592 0.874246 0.627216 0.124 Uiso 1 1 calc R U . . .
C208 C 0.5920(7) 0.8401(5) 0.5789(4) 0.105(4) Uani 1 1 d D U . . .
C209 C 0.5909(7) 0.7935(5) 0.5631(4) 0.106(5) Uani 1 1 d D U . . .
H209 H 0.575976 0.790313 0.538144 0.127 Uiso 1 1 calc R U . . .
C210 C 0.6103(7) 0.7514(6) 0.5813(4) 0.102(5) Uani 1 1 d D U . . .
H210 H 0.607846 0.720340 0.569167 0.122 Uiso 1 1 calc R U . . .
C211 C 0.5732(8) 0.8847(6) 0.5586(4) 0.119(5) Uani 1 1 d D U . . .
C212 C 0.5605(8) 0.9309(6) 0.5732(5) 0.137(6) Uani 1 1 d D U . . .
H212 H 0.560405 0.937708 0.598415 0.164 Uiso 1 1 calc R U . . .
C213 C 0.5483(9) 0.9647(6) 0.5449(6) 0.138(6) Uani 1 1 d D U . . .
H213 H 0.538781 0.998204 0.547354 0.166 Uiso 1 1 calc R U . . .
C214 C 0.5523(9) 0.9410(7) 0.5127(5) 0.135(6) Uani 1 1 d D U . . .
H214 H 0.546607 0.955484 0.489026 0.162 Uiso 1 1 calc R U . . .
C215 C 0.5658(8) 0.8930(6) 0.5203(4) 0.123(5) Uani 1 1 d D U . . .
H215 H 0.569680 0.868636 0.502487 0.147 Uiso 1 1 calc R U . . .
N200 N 0.6892(5) 0.6420(5) 0.6750(4) 0.110(5) Uani 1 1 d D U . . .
N201 N 0.6268(6) 0.6738(5) 0.6294(4) 0.106(5) Uani 1 1 d D U . . .
N202 N 0.6526(6) 0.7132(5) 0.6384(4) 0.106(5) Uani 1 1 d D U . . .
C220 C 0.5689(8) 0.6245(7) 0.3521(6) 0.147(7) Uani 1 1 d D U . . .
H220 H 0.599085 0.632787 0.342695 0.177 Uiso 1 1 calc R U . . .
C221 C 0.5468(9) 0.5791(8) 0.3433(6) 0.166(7) Uani 1 1 d D U . . .
H221 H 0.563502 0.555448 0.330339 0.199 Uiso 1 1 calc R U . . .
C222 C 0.4999(10) 0.5682(8) 0.3534(7) 0.175(7) Uani 1 1 d D U . . .
H222 H 0.482088 0.538991 0.345037 0.209 Uiso 1 1 calc R U . . .
C223 C 0.4803(9) 0.6006(7) 0.3756(6) 0.171(7) Uani 1 1 d D U . . .
H223 H 0.450200 0.592337 0.385125 0.205 Uiso 1 1 calc R U . . .
C224 C 0.5036(6) 0.6452(7) 0.3844(5) 0.153(7) Uani 1 1 d D U . . .
C225 C 0.4913(7) 0.7537(6) 0.4330(4) 0.109(5) Uani 1 1 d D U . . .
C226 C 0.4767(7) 0.7381(6) 0.4659(4) 0.109(5) Uani 1 1 d D U . . .
H226 H 0.477166 0.703958 0.471917 0.131 Uiso 1 1 calc R U . . .
C227 C 0.4618(7) 0.7722(6) 0.4895(5) 0.109(5) Uani 1 1 d D U . . .
H227 H 0.451076 0.760707 0.511318 0.131 Uiso 1 1 calc R U . . .
C228 C 0.4615(7) 0.8230(6) 0.4830(4) 0.110(5) Uani 1 1 d D U . . .
C229 C 0.4748(7) 0.8373(6) 0.4495(4) 0.115(5) Uani 1 1 d D U . . .
H229 H 0.474096 0.871512 0.443633 0.138 Uiso 1 1 calc R U . . .
C230 C 0.4889(7) 0.8044(6) 0.4245(5) 0.116(5) Uani 1 1 d D U . . .
H230 H 0.496877 0.815811 0.401751 0.139 Uiso 1 1 calc R U . . .
C231 C 0.4493(8) 0.8596(6) 0.5093(4) 0.120(5) Uani 1 1 d D U . . .
C232 C 0.4507(8) 0.8534(7) 0.5474(5) 0.127(5) Uani 1 1 d D U . . .
H232 H 0.458007 0.823192 0.560182 0.152 Uiso 1 1 calc R U . . .
C233 C 0.4399(8) 0.8974(7) 0.5634(5) 0.131(6) Uani 1 1 d D U . . .
H233 H 0.439048 0.902839 0.588691 0.157 Uiso 1 1 calc R U . . .
C234 C 0.4304(8) 0.9322(7) 0.5359(5) 0.132(6) Uani 1 1 d D U . . .
H234 H 0.421404 0.965757 0.538822 0.158 Uiso 1 1 calc R U . . .
C235 C 0.4363(8) 0.9102(6) 0.5040(5) 0.128(6) Uani 1 1 d D U . . .
H235 H 0.432297 0.926505 0.480924 0.154 Uiso 1 1 calc R U . . .
N220 N 0.5497(6) 0.6575(5) 0.3734(4) 0.133(6) Uani 1 1 d D U . . .
N221 N 0.4857(7) 0.6796(6) 0.4070(4) 0.131(6) Uani 1 1 d D U . . .
N222 N 0.5109(6) 0.7203(5) 0.4094(4) 0.117(5) Uani 1 1 d D U . . .
C300 C 0.7570(8) 0.8113(7) 0.6745(5) 0.121(6) Uani 1 1 d D U . . .
H300 H 0.747000 0.813420 0.698004 0.145 Uiso 1 1 calc R U . . .
C301 C 0.7793(8) 0.8513(7) 0.6612(5) 0.129(6) Uani 1 1 d D U . . .
H301 H 0.787920 0.879408 0.676324 0.155 Uiso 1 1 calc R U . . .
C302 C 0.7894(9) 0.8509(7) 0.6255(5) 0.135(6) Uani 1 1 d D U . . .
H302 H 0.801806 0.879778 0.615206 0.163 Uiso 1 1 calc R U . . .
C303 C 0.7812(8) 0.8087(6) 0.6052(5) 0.133(6) Uani 1 1 d D U . . .
H303 H 0.788991 0.807536 0.580991 0.160 Uiso 1 1 calc R U . . .
C304 C 0.7616(8) 0.7680(6) 0.6203(5) 0.122(6) Uani 1 1 d D U . . .
C305 C 0.7346(6) 0.6425(5) 0.6022(4) 0.104(5) Uani 1 1 d D U . . .
C306 C 0.7090(7) 0.6411(6) 0.5667(4) 0.104(5) Uani 1 1 d D U . . .
H306 H 0.697757 0.671029 0.554778 0.125 Uiso 1 1 calc R U . . .
C307 C 0.6997(7) 0.5974(5) 0.5487(4) 0.101(5) Uani 1 1 d D U . . .
H307 H 0.684920 0.597750 0.523660 0.121 Uiso 1 1 calc R U . . .
C308 C 0.7111(7) 0.5522(5) 0.5661(4) 0.107(4) Uani 1 1 d D U . . .
C309 C 0.7339(6) 0.5530(6) 0.6027(4) 0.107(5) Uani 1 1 d D U . . .
H309 H 0.740347 0.522902 0.615804 0.129 Uiso 1 1 calc R U . . .
C310 C 0.7471(6) 0.5970(5) 0.6198(3) 0.103(5) Uani 1 1 d D U . . .
H310 H 0.764931 0.596851 0.644121 0.123 Uiso 1 1 calc R U . . .
C311 C 0.7004(8) 0.5055(5) 0.5468(4) 0.114(5) Uani 1 1 d D U . . .
C312 C 0.6936(8) 0.4987(6) 0.5085(4) 0.123(5) Uani 1 1 d D U . . .
H312 H 0.692558 0.524564 0.490967 0.148 Uiso 1 1 calc R U . . .
C313 C 0.6889(8) 0.4496(7) 0.5003(5) 0.131(6) Uani 1 1 d D U . . .
H313 H 0.684830 0.435636 0.476412 0.158 Uiso 1 1 calc R U . . .
C314 C 0.6909(8) 0.4236(6) 0.5325(5) 0.127(6) Uani 1 1 d D U . . .
H314 H 0.687776 0.388838 0.534798 0.152 Uiso 1 1 calc R U . . .
C315 C 0.6983(8) 0.4573(6) 0.5607(5) 0.122(5) Uani 1 1 d D U . . .
H315 H 0.701538 0.449146 0.585944 0.146 Uiso 1 1 calc R U . . .
N300 N 0.7486(6) 0.7685(5) 0.6554(4) 0.110(5) Uani 1 1 d D U . . .
N301 N 0.7550(6) 0.7234(5) 0.6017(4) 0.113(5) Uani 1 1 d D U . . .
N302 N 0.7413(6) 0.6880(5) 0.6212(4) 0.105(5) Uani 1 1 d D U . . .
C320 C 0.6003(8) 0.8289(7) 0.3969(5) 0.138(6) Uani 1 1 d D U . . .
H320 H 0.585336 0.833003 0.372029 0.166 Uiso 1 1 calc R U . . .
C321 C 0.6230(9) 0.8690(7) 0.4150(6) 0.142(6) Uani 1 1 d D U . . .
H321 H 0.622487 0.900231 0.403175 0.170 Uiso 1 1 calc R U . . .
C322 C 0.6469(8) 0.8635(7) 0.4507(6) 0.142(6) Uani 1 1 d D U . . .
H322 H 0.663663 0.890782 0.463474 0.170 Uiso 1 1 calc R U . . .
C323 C 0.6462(8) 0.8182(7) 0.4675(5) 0.133(6) Uani 1 1 d D U . . .
H323 H 0.662471 0.813705 0.491973 0.160 Uiso 1 1 calc R U . . .
C324 C 0.6215(8) 0.7796(6) 0.4483(5) 0.121(6) Uani 1 1 d D U . . .
C325 C 0.5938(8) 0.6542(5) 0.4574(5) 0.113(5) Uani 1 1 d D U . . .
C326 C 0.6042(6) 0.6098(6) 0.4415(4) 0.124(5) Uani 1 1 d D U . . .
H326 H 0.618299 0.610224 0.419423 0.149 Uiso 1 1 calc R U . . .
C327 C 0.5950(8) 0.5654(6) 0.4567(5) 0.130(6) Uani 1 1 d D U . . .
H327 H 0.600943 0.535592 0.444465 0.156 Uiso 1 1 calc R U . . .
C328 C 0.5768(8) 0.5637(6) 0.4900(5) 0.133(5) Uani 1 1 d D U . . .
C329 C 0.5678(7) 0.6082(6) 0.5062(5) 0.120(5) Uani 1 1 d D U . . .
H329 H 0.555201 0.607537 0.528888 0.144 Uiso 1 1 calc R U . . .
C330 C 0.5762(7) 0.6533(6) 0.4914(4) 0.114(5) Uani 1 1 d D U . . .
H330 H 0.570276 0.683102 0.503685 0.137 Uiso 1 1 calc R U . . .
C331 C 0.5701(9) 0.5174(6) 0.5086(6) 0.162(6) Uani 1 1 d D U . . .
C332 C 0.5656(9) 0.4689(7) 0.4945(6) 0.178(7) Uani 1 1 d D U . . .
H332 H 0.563253 0.460868 0.469317 0.214 Uiso 1 1 calc R U . . .
C333 C 0.5651(10) 0.4348(7) 0.5218(8) 0.186(8) Uani 1 1 d D U . . .
H333 H 0.556774 0.400715 0.518937 0.223 Uiso 1 1 calc R U . . .
C334 C 0.5788(10) 0.4595(8) 0.5539(6) 0.195(8) Uani 1 1 d D U . . .
H334 H 0.587843 0.444827 0.577324 0.234 Uiso 1 1 calc R U . . .
C335 C 0.5775(9) 0.5095(8) 0.5466(6) 0.181(7) Uani 1 1 d D U . . .
H335 H 0.580981 0.534820 0.564612 0.217 Uiso 1 1 calc R U . . .
N320 N 0.5978(6) 0.7840(5) 0.4122(4) 0.117(5) Uani 1 1 d D U . . .
N321 N 0.6177(7) 0.7341(6) 0.4637(4) 0.121(5) Uani 1 1 d D U . . .
N322 N 0.6003(7) 0.7001(5) 0.4408(4) 0.115(5) Uani 1 1 d D U . . .
C400 C 0.6812(7) 0.6965(8) 0.3861(5) 0.147(7) Uani 1 1 d D U . . .
H400 H 0.682926 0.678795 0.408432 0.176 Uiso 1 1 calc R U . . .
C401 C 0.7250(8) 0.7012(8) 0.3710(6) 0.148(6) Uani 1 1 d D U . . .
H401 H 0.755596 0.686425 0.382591 0.178 Uiso 1 1 calc R U . . .
C402 C 0.7245(8) 0.7275(8) 0.3390(5) 0.146(6) Uani 1 1 d D U . . .
H402 H 0.753996 0.730081 0.327587 0.176 Uiso 1 1 calc R U . . .
C403 C 0.6803(7) 0.7494(8) 0.3245(4) 0.140(6) Uani 1 1 d D U . . .
H403 H 0.679853 0.771189 0.304286 0.168 Uiso 1 1 calc R U . . .
C404 C 0.6365(7) 0.7409(8) 0.3383(5) 0.133(6) Uani 1 1 d D U . . .
C405 C 0.5086(7) 0.7740(8) 0.3287(6) 0.143(6) Uani 1 1 d D U . . .
C406 C 0.4635(7) 0.7493(8) 0.3310(6) 0.150(6) Uani 1 1 d D U . . .
H406 H 0.464540 0.716970 0.341031 0.180 Uiso 1 1 calc R U . . .
C407 C 0.4182(7) 0.7706(8) 0.3191(6) 0.156(6) Uani 1 1 d D U . . .
H407 H 0.388075 0.753343 0.322192 0.187 Uiso 1 1 calc R U . . .
C408 C 0.4138(7) 0.8172(8) 0.3024(7) 0.165(6) Uani 1 1 d D U . . .
C409 C 0.4583(8) 0.8407(8) 0.2983(6) 0.163(7) Uani 1 1 d D U . . .
H409 H 0.457020 0.872892 0.287976 0.195 Uiso 1 1 calc R U . . .
C410 C 0.5047(8) 0.8186(8) 0.3089(6) 0.158(6) Uani 1 1 d D U . . .
H410 H 0.534458 0.833616 0.302778 0.189 Uiso 1 1 calc R U . . .
C411 C 0.3645(7) 0.8407(8) 0.2932(7) 0.184(7) Uani 1 1 d D U . . .
C412 C 0.3156(8) 0.8233(9) 0.2981(7) 0.190(8) Uani 1 1 d D U . . .
H412 H 0.309586 0.792080 0.308440 0.228 Uiso 1 1 calc R U . . .
C413 C 0.2785(8) 0.8568(11) 0.2863(7) 0.193(8) Uani 1 1 d D U . . .
H413 H 0.243856 0.855229 0.289668 0.231 Uiso 1 1 calc R U . . .
C414 C 0.3011(10) 0.8931(10) 0.2687(8) 0.202(8) Uani 1 1 d D U . . .
H414 H 0.284111 0.918940 0.254340 0.242 Uiso 1 1 calc R U . . .
C415 C 0.3528(8) 0.8856(5) 0.2752(7) 0.192(8) Uani 1 1 d D U . . .
H415 H 0.377188 0.907890 0.268375 0.230 Uiso 1 1 calc R U . . .
N400 N 0.6360(6) 0.7153(7) 0.3712(4) 0.135(6) Uani 1 1 d D U . . .
N401 N 0.5904(6) 0.7609(6) 0.3236(4) 0.128(6) Uani 1 1 d D U . . .
N402 N 0.5552(6) 0.7524(6) 0.3423(5) 0.130(6) Uani 1 1 d D U . . .
C420 C -0.0506(9) 0.6858(10) 0.2755(6) 0.183(8) Uani 1 1 d D U . . .
H420 H -0.052844 0.679059 0.300436 0.220 Uiso 1 1 calc R U . . .
C421 C -0.0939(8) 0.6807(11) 0.2501(7) 0.194(8) Uani 1 1 d D U . . .
H421 H -0.125116 0.671304 0.257566 0.233 Uiso 1 1 calc R U . . .
C422 C -0.0915(8) 0.6895(11) 0.2130(7) 0.195(8) Uani 1 1 d D U . . .
H422 H -0.120806 0.685516 0.195136 0.234 Uiso 1 1 calc R U . . .
C423 C -0.0466(8) 0.7039(10) 0.2029(6) 0.184(8) Uani 1 1 d D U . . .
H423 H -0.044046 0.710190 0.177936 0.220 Uiso 1 1 calc R U . . .
C424 C -0.0049(8) 0.7091(11) 0.2299(6) 0.172(8) Uani 1 1 d D U . . .
C425 C 0.1235(7) 0.7408(8) 0.2390(6) 0.146(6) Uani 1 1 d D U . . .
C426 C 0.1260(7) 0.7820(7) 0.2168(5) 0.147(6) Uani 1 1 d D U . . .
H426 H 0.096026 0.799744 0.207638 0.177 Uiso 1 1 calc R U . . .
C427 C 0.1715(7) 0.7966(8) 0.2083(6) 0.156(6) Uani 1 1 d D U . . .
H427 H 0.172739 0.824864 0.193144 0.187 Uiso 1 1 calc R U . . .
C428 C 0.2167(7) 0.7715(8) 0.2209(6) 0.156(6) Uani 1 1 d D U . . .
C429 C 0.2136(7) 0.7303(8) 0.2428(6) 0.155(6) Uani 1 1 d D U . . .
H429 H 0.243578 0.712318 0.251712 0.186 Uiso 1 1 calc R U . . .
C430 C 0.1680(7) 0.7153(8) 0.2517(5) 0.149(6) Uani 1 1 d D U . . .
H430 H 0.166798 0.687002 0.266743 0.179 Uiso 1 1 calc R U . . .
C431 C 0.2654(7) 0.7880(9) 0.2124(7) 0.172(6) Uani 1 1 d D U . . .
C432 C 0.2767(8) 0.8333(8) 0.1956(4) 0.176(7) Uani 1 1 d D U . . .
H432 H 0.252551 0.858155 0.186966 0.211 Uiso 1 1 calc R U . . .
C433 C 0.3275(9) 0.8355(9) 0.1937(7) 0.180(7) Uani 1 1 d D U . . .
H433 H 0.344635 0.861941 0.183898 0.216 Uiso 1 1 calc R U . . .
C434 C 0.3493(8) 0.7927(10) 0.2084(7) 0.183(7) Uani 1 1 d D U . . .
H434 H 0.384264 0.784547 0.210285 0.219 Uiso 1 1 calc R U . . .
C435 C 0.3129(8) 0.7634(8) 0.2200(7) 0.177(7) Uani 1 1 d D U . . .
H435 H 0.318568 0.731862 0.231316 0.212 Uiso 1 1 calc R U . . .
N420 N -0.0052(7) 0.6997(8) 0.2670(5) 0.165(7) Uani 1 1 d D U . . .
N421 N 0.0416(7) 0.7234(8) 0.2214(5) 0.160(7) Uani 1 1 d D U . . .
N422 N 0.0769(6) 0.7251(7) 0.2492(5) 0.156(7) Uani 1 1 d D U . . .
C500 C 0.0291(7) 0.8204(7) 0.2774(5) 0.157(7) Uani 1 1 d D U . . .
H500 H 0.032886 0.814668 0.252625 0.188 Uiso 1 1 calc R U . . .
C501 C 0.0175(10) 0.8682(7) 0.2872(6) 0.159(7) Uani 1 1 d D U . . .
H501 H 0.017258 0.894582 0.270202 0.191 Uiso 1 1 calc R U . . .
C502 C 0.0064(10) 0.8769(7) 0.3219(6) 0.163(7) Uani 1 1 d D U . . .
H502 H -0.003707 0.908775 0.328816 0.196 Uiso 1 1 calc R U . . .
C503 C 0.0103(10) 0.8382(7) 0.3462(6) 0.159(7) Uani 1 1 d D U . . .
H503 H 0.004585 0.843562 0.370686 0.190 Uiso 1 1 calc R U . . .
C504 C 0.0223(7) 0.7916(7) 0.3354(5) 0.153(7) Uani 1 1 d D U . . .
C505 C 0.0357(7) 0.6707(6) 0.3679(5) 0.133(6) Uani 1 1 d D U . . .
C506 C 0.0549(8) 0.6747(7) 0.4052(5) 0.137(6) Uani 1 1 d D U . . .
H506 H 0.067251 0.705698 0.414946 0.164 Uiso 1 1 calc R U . . .
C507 C 0.0561(8) 0.6347(6) 0.4277(5) 0.135(6) Uani 1 1 d D U . . .
H507 H 0.069641 0.638479 0.452850 0.162 Uiso 1 1 calc R U . . .
C508 C 0.0381(8) 0.5881(6) 0.4150(5) 0.134(5) Uani 1 1 d D U . . .
C509 C 0.0210(8) 0.5841(6) 0.3778(5) 0.137(6) Uani 1 1 d D U . . .
H509 H 0.009534 0.552963 0.367962 0.164 Uiso 1 1 calc R U . . .
C510 C 0.0202(7) 0.6237(6) 0.3552(4) 0.136(6) Uani 1 1 d D U . . .
H510 H 0.008732 0.619204 0.329784 0.163 Uiso 1 1 calc R U . . .
C511 C 0.0410(8) 0.5448(6) 0.4389(5) 0.130(5) Uani 1 1 d D U . . .
C512 C 0.0572(8) 0.5436(7) 0.4771(5) 0.132(6) Uani 1 1 d D U . . .
H512 H 0.066290 0.571775 0.492028 0.159 Uiso 1 1 calc R U . . .
C513 C 0.0578(3) 0.4958(7) 0.4894(5) 0.133(6) Uani 1 1 d D U . . .
H513 H 0.066475 0.485386 0.514158 0.159 Uiso 1 1 calc R U . . .
C514 C 0.0436(8) 0.4655(6) 0.4597(6) 0.133(6) Uani 1 1 d D U . . .
H514 H 0.041002 0.430457 0.460325 0.159 Uiso 1 1 calc R U . . .
C515 C 0.0340(8) 0.4945(6) 0.4292(5) 0.131(6) Uani 1 1 d D U . . .
H515 H 0.024062 0.482514 0.405023 0.157 Uiso 1 1 calc R U . . .
N500 N 0.0355(7) 0.7814(6) 0.3008(5) 0.140(6) Uani 1 1 d D U . . .
N501 N 0.0245(7) 0.7515(6) 0.3584(5) 0.144(6) Uani 1 1 d D U . . .
N502 N 0.0349(7) 0.7106(6) 0.3433(4) 0.137(6) Uani 1 1 d D U . . .
C520 C 0.1925(9) 0.8640(7) 0.5577(5) 0.151(7) Uani 1 1 d D U . . .
H520 H 0.208716 0.869452 0.582118 0.181 Uiso 1 1 calc R U . . .
C521 C 0.1686(10) 0.9033(7) 0.5383(6) 0.160(7) Uani 1 1 d D U . . .
H521 H 0.169403 0.935026 0.549383 0.193 Uiso 1 1 calc R U . . .
C522 C 0.1437(10) 0.8974(7) 0.5033(6) 0.162(7) Uani 1 1 d D U . . .
H522 H 0.126730 0.924364 0.490337 0.194 Uiso 1 1 calc R U . . .
C523 C 0.1440(9) 0.8518(7) 0.4877(6) 0.155(6) Uani 1 1 d D U . . .
H523 H 0.127499 0.846589 0.463302 0.186 Uiso 1 1 calc R U . . .
C524 C 0.1684(9) 0.8135(6) 0.5075(5) 0.139(6) Uani 1 1 d D U . . .
C525 C 0.1858(7) 0.6852(6) 0.5025(4) 0.108(5) Uani 1 1 d D U . . .
C526 C 0.1791(7) 0.6439(6) 0.5234(4) 0.115(5) Uani 1 1 d D U . . .
H526 H 0.176585 0.648706 0.548526 0.137 Uiso 1 1 calc R U . . .
C527 C 0.1759(8) 0.5968(6) 0.5103(4) 0.117(5) Uani 1 1 d D U . . .
H527 H 0.169971 0.570032 0.525759 0.141 Uiso 1 1 calc R U . . .
C528 C 0.1815(8) 0.5881(6) 0.4737(5) 0.121(5) Uani 1 1 d D U . . .
C529 C 0.1893(8) 0.6294(6) 0.4527(5) 0.121(5) Uani 1 1 d D U . . .
H529 H 0.192748 0.624521 0.427718 0.145 Uiso 1 1 calc R U . . .
C530 C 0.1922(7) 0.6767(6) 0.4663(4) 0.117(5) Uani 1 1 d D U . . .
H530 H 0.198674 0.703579 0.451119 0.140 Uiso 1 1 calc R U . . .
C531 C 0.1731(8) 0.5390(6) 0.4579(5) 0.125(5) Uani 1 1 d D U . . .
C532 C 0.1763(8) 0.4932(6) 0.4763(5) 0.130(6) Uani 1 1 d D U . . .
H532 H 0.185785 0.489215 0.501943 0.156 Uiso 1 1 calc R U . . .
C533 C 0.1637(8) 0.4549(6) 0.4519(6) 0.134(6) Uani 1 1 d D U . . .
H533 H 0.162413 0.420753 0.457779 0.160 Uiso 1 1 calc R U . . .
C534 C 0.1535(6) 0.4752(7) 0.4180(5) 0.132(6) Uani 1 1 d D U . . .
H534 H 0.144020 0.457346 0.395876 0.159 Uiso 1 1 calc R U . . .
C535 C 0.1589(8) 0.5255(6) 0.4206(5) 0.127(5) Uani 1 1 d D U . . .
H535 H 0.153859 0.547935 0.400567 0.152 Uiso 1 1 calc R U . . .
N520 N 0.1936(7) 0.8182(5) 0.5434(5) 0.134(6) Uani 1 1 d D U . . .
N521 N 0.1658(7) 0.7659(6) 0.4939(4) 0.124(5) Uani 1 1 d D U . . .
N522 N 0.1861(7) 0.7332(5) 0.5171(4) 0.120(5) Uani 1 1 d D U . . .
C600 C 0.2417(7) 0.6619(7) 0.6062(4) 0.131(6) Uani 1 1 d D U . . .
H600 H 0.215830 0.670361 0.620094 0.157 Uiso 1 1 calc R U . . .
C601 C 0.2647(8) 0.6165(7) 0.6130(6) 0.136(6) Uani 1 1 d D U . . .
H601 H 0.253226 0.593729 0.629436 0.163 Uiso 1 1 calc R U . . .
C602 C 0.3049(8) 0.6054(7) 0.5950(6) 0.137(6) Uani 1 1 d D U . . .
H602 H 0.321751 0.574432 0.598725 0.165 Uiso 1 1 calc R U . . .
C603 C 0.3202(5) 0.6393(7) 0.5718(4) 0.135(6) Uani 1 1 d D U . . .
H603 H 0.349567 0.632984 0.560804 0.162 Uiso 1 1 calc R U . . .
C604 C 0.2938(8) 0.6825(6) 0.5641(5) 0.126(6) Uani 1 1 d D U . . .
C605 C 0.2946(8) 0.7918(6) 0.5141(5) 0.121(5) Uani 1 1 d D U . . .
C606 C 0.3024(8) 0.7749(7) 0.4800(5) 0.129(6) Uani 1 1 d D U . . .
H606 H 0.300530 0.740496 0.474818 0.155 Uiso 1 1 calc R U . . .
C607 C 0.3127(8) 0.8076(6) 0.4534(5) 0.133(6) Uani 1 1 d D U . . .
H607 H 0.317948 0.795306 0.430230 0.159 Uiso 1 1 calc R U . . .
C608 C 0.3157(9) 0.8586(6) 0.4600(5) 0.134(5) Uani 1 1 d D U . . .
C609 C 0.3082(8) 0.8746(7) 0.4942(5) 0.131(6) Uani 1 1 d D U . . .
H609 H 0.310296 0.908983 0.499596 0.157 Uiso 1 1 calc R U . . .
C610 C 0.2978(8) 0.8425(6) 0.5205(5) 0.126(6) Uani 1 1 d D U . . .
H610 H 0.292557 0.854994 0.543697 0.151 Uiso 1 1 calc R U . . .
C611 C 0.3266(9) 0.8925(7) 0.4310(5) 0.140(5) Uani 1 1 d D U . . .
C612 C 0.3199(9) 0.8824(7) 0.3930(5) 0.141(6) Uani 1 1 d D U . . .
H612 H 0.308613 0.851799 0.381989 0.169 Uiso 1 1 calc R U . . .
C613 C 0.3320(10) 0.9233(9) 0.3745(5) 0.161(7) Uani 1 1 d D U . . .
H613 H 0.331939 0.925415 0.348812 0.193 Uiso 1 1 calc R U . . .
C614 C 0.3444(10) 0.9608(8) 0.3994(6) 0.161(7) Uani 1 1 d D U . . .
H614 H 0.354331 0.993380 0.393899 0.194 Uiso 1 1 calc R U . . .
C615 C 0.3398(9) 0.9429(7) 0.4335(5) 0.151(6) Uani 1 1 d D U . . .
H615 H 0.344824 0.961721 0.455510 0.181 Uiso 1 1 calc R U . . .
N600 N 0.2528(6) 0.6953(5) 0.5815(4) 0.119(5) Uani 1 1 d D U . . .
N601 N 0.3076(6) 0.7177(6) 0.5402(4) 0.126(6) Uani 1 1 d D U . . .
N602 N 0.2819(6) 0.7583(5) 0.5405(4) 0.118(5) Uani 1 1 d D U . . .
C620 C 0.0694(6) 0.6071(6) 0.2796(3) 0.151(7) Uani 1 1 d D U . . .
H620 H 0.042362 0.609431 0.259681 0.182 Uiso 1 1 calc R U . . .
C621 C 0.0911(9) 0.5611(7) 0.2881(6) 0.159(7) Uani 1 1 d D U . . .
H621 H 0.076562 0.532395 0.275889 0.191 Uiso 1 1 calc R U . . .
C622 C 0.1340(9) 0.5569(7) 0.3144(6) 0.159(7) Uani 1 1 d D U . . .
H622 H 0.149361 0.525620 0.320128 0.190 Uiso 1 1 calc R U . . .
C623 C 0.1536(8) 0.5986(6) 0.3318(6) 0.154(6) Uani 1 1 d D U . . .
H623 H 0.183217 0.596927 0.349717 0.184 Uiso 1 1 calc R U . . .
C624 C 0.1297(5) 0.6432(5) 0.3231(5) 0.141(6) Uani 1 1 d D U . . .
C625 C 0.1452(6) 0.7705(5) 0.3420(5) 0.131(6) Uani 1 1 d D U . . .
C626 C 0.1652(8) 0.7752(7) 0.3787(5) 0.131(6) Uani 1 1 d D U . . .
H626 H 0.166412 0.747205 0.394413 0.157 Uiso 1 1 calc R U . . .
C627 C 0.1829(8) 0.8195(7) 0.3925(5) 0.142(6) Uani 1 1 d D U . . .
H627 H 0.195993 0.821598 0.417844 0.170 Uiso 1 1 calc R U . . .
C628 C 0.1829(9) 0.8621(6) 0.3711(5) 0.147(5) Uani 1 1 d D U . . .
C629 C 0.1633(8) 0.8571(7) 0.3343(5) 0.135(6) Uani 1 1 d D U . . .
H629 H 0.161426 0.885234 0.318818 0.162 Uiso 1 1 calc R U . . .
C630 C 0.1467(6) 0.8126(6) 0.3201(5) 0.128(6) Uani 1 1 d D U . . .
H630 H 0.135743 0.810009 0.294514 0.154 Uiso 1 1 calc R U . . .
C631 C 0.1999(10) 0.9099(7) 0.3867(6) 0.159(6) Uani 1 1 d D U . . .
C632 C 0.2060(9) 0.9249(8) 0.4236(5) 0.160(7) Uani 1 1 d D U . . .
H632 H 0.202836 0.903629 0.443556 0.192 Uiso 1 1 calc R U . . .
C633 C 0.2170(11) 0.9739(8) 0.4266(6) 0.176(7) Uani 1 1 d D U . . .
H633 H 0.222269 0.992328 0.448749 0.211 Uiso 1 1 calc R U . . .
C634 C 0.2193(11) 0.9919(7) 0.3928(7) 0.179(7) Uani 1 1 d D U . . .
H634 H 0.226880 1.025073 0.387110 0.215 Uiso 1 1 calc R U . . .
C635 C 0.2086(10) 0.9538(8) 0.3679(6) 0.174(7) Uani 1 1 d D U . . .
H635 H 0.207330 0.956703 0.342107 0.209 Uiso 1 1 calc R U . . .
N620 N 0.08493(11) 0.64858(19) 0.29819(10) 0.135(6) Uani 1 1 d DG U . . .
N621 N 0.14736(11) 0.68662(17) 0.33953(10) 0.141(6) Uani 1 1 d DG U . . .
N622 N 0.12528(11) 0.72582(18) 0.32547(10) 0.137(6) Uani 1 1 d DG U . . .
N1 N 0.80854(11) 0.58392(14) 0.39837(8) 0.330(12) Uani 1 1 d DG U . . .
S1 S 0.78509(11) 0.52860(14) 0.40044(7) 0.301(6) Uani 1 1 d DG U . . .
O1 O 0.76887(12) 0.50955(14) 0.36400(7) 0.394(18) Uani 1 1 d DG U . . .
O2 O 0.80810(11) 0.49821(13) 0.42992(8) 0.316(14) Uani 1 1 d DG U . . .
C1 C 0.72437(11) 0.54569(12) 0.41461(7) 0.287(13) Uani 1 1 d DG U . . .
F1 F 0.70336(11) 0.57369(12) 0.38690(7) 0.304(11) Uani 1 1 d DG U . . .
F2 F 0.73599(10) 0.57238(11) 0.44470(7) 0.311(11) Uani 1 1 d DG U . . .
F3 F 0.69987(11) 0.50449(11) 0.41618(7) 0.300(11) Uani 1 1 d DG U . . .
S2 S 0.84564(11) 0.61325(14) 0.43142(8) 0.320(7) Uani 1 1 d DG U . . .
O3 O 0.84052(11) 0.66481(14) 0.42226(8) 0.354(16) Uani 1 1 d DG U . . .
O4 O 0.84613(10) 0.58984(13) 0.46632(8) 0.352(16) Uani 1 1 d DG U . . .
C2 C 0.90592(11) 0.60305(16) 0.41419(8) 0.351(15) Uani 1 1 d DG U . . .
F4 F 0.89712(11) 0.62689(17) 0.38208(8) 0.360(14) Uani 1 1 d DG U . . .
F5 F 0.90492(11) 0.55460(16) 0.40946(8) 0.389(15) Uani 1 1 d DG U . . .
F6 F 0.94039(11) 0.62153(17) 0.43967(9) 0.444(18) Uani 1 1 d DG U . . .
N11 N 0.86292(16) 0.61506(18) 0.98873(7) 0.337(11) Uani 1 1 d DG U . . .
S11 S 0.83697(16) 0.67075(18) 0.98920(7) 0.327(7) Uani 1 1 d DG U . . .
O11 O 0.87559(16) 0.70498(18) 0.98188(8) 0.43(2) Uani 1 1 d DG U . . .
O12 O 0.80423(17) 0.67505(19) 1.01652(7) 0.415(19) Uani 1 1 d DG U . . .
C11 C 0.79213(15) 0.66541(17) 0.94625(7) 0.379(15) Uani 1 1 d DG U . . .
F11 F 0.81882(14) 0.65662(16) 0.91861(7) 0.439(18) Uani 1 1 d DG U . . .
F12 F 0.76761(15) 0.70786(17) 0.94143(7) 0.407(16) Uani 1 1 d DG U . . .
F13 F 0.76740(15) 0.62345(17) 0.95211(7) 0.396(15) Uani 1 1 d DG U . . .
S12 S 0.84790(17) 0.57448(19) 1.01819(7) 0.405(9) Uani 1 1 d DG U . . .
O13 O 0.85810(16) 0.52651(18) 1.00348(7) 0.423(19) Uani 1 1 d DG U . . .
O14 O 0.79900(17) 0.5880(2) 1.02775(7) 0.404(19) Uani 1 1 d DG U . . .
C12 C 0.89505(18) 0.5824(2) 1.05965(7) 0.464(16) Uani 1 1 d DG U . . .
F14 F 0.94270(17) 0.5818(2) 1.05018(7) 0.50(2) Uani 1 1 d DG U . . .
F15 F 0.89147(18) 0.6273(2) 1.07583(7) 0.463(19) Uani 1 1 d DG U . . .
F16 F 0.89191(18) 0.5447(2) 1.08294(7) 0.49(2) Uani 1 1 d DG U . . .
N21 N 0.68212(12) 0.55489(13) 0.80484(6) 0.235(9) Uani 1 1 d DG U . . .
S21 S 0.71539(12) 0.60334(12) 0.79718(6) 0.246(5) Uani 1 1 d DG U . . .
O21 O 0.68368(11) 0.64320(12) 0.78310(7) 0.282(13) Uani 1 1 d DG U . . .
O22 O 0.75700(11) 0.58213(12) 0.78126(7) 0.303(13) Uani 1 1 d DG U . . .
C21 C 0.74808(13) 0.62188(14) 0.84231(7) 0.269(13) Uani 1 1 d DG U . . .
F21 F 0.71472(13) 0.63786(14) 0.86153(7) 0.261(9) Uani 1 1 d DG U . . .
F22 F 0.77214(13) 0.58316(14) 0.85756(7) 0.316(12) Uani 1 1 d DG U . . .
F23 F 0.78009(12) 0.65853(13) 0.83904(7) 0.339(13) Uani 1 1 d DG U . . .
S22 S 0.62471(12) 0.56225(14) 0.81444(7) 0.221(4) Uani 1 1 d DG U . . .
O23 O 0.61484(13) 0.61080(15) 0.82804(6) 0.273(12) Uani 1 1 d DG U . . .
O24 O 0.61779(13) 0.51915(15) 0.83504(7) 0.318(15) Uani 1 1 d DG U . . .
C22 C 0.58323(12) 0.55385(13) 0.77060(7) 0.207(10) Uani 1 1 d DG U . . .
F24 F 0.59131(11) 0.59233(12) 0.74985(7) 0.257(9) Uani 1 1 d DG U . . .
F25 F 0.59470(12) 0.51656(12) 0.75108(7) 0.266(10) Uani 1 1 d DG U . . .
F26 F 0.53558(12) 0.55022(14) 0.77236(7) 0.261(9) Uani 1 1 d DG U . . .
N31 N 0.92825(9) 0.65135(12) 0.64828(8) 0.207(8) Uani 1 1 d DG U . . .
S31 S 0.98740(9) 0.63694(14) 0.66072(9) 0.209(4) Uani 1 1 d DG U . . .
O31 O 1.00166(10) 0.66385(14) 0.69384(9) 0.255(11) Uani 1 1 d DG U . . .
O32 O 1.01728(9) 0.62981(15) 0.63244(9) 0.301(13) Uani 1 1 d DG U . . .
C31 C 0.98046(10) 0.57341(13) 0.67688(9) 0.233(11) Uani 1 1 d DG U . . .
F31 F 1.02396(10) 0.55312(14) 0.68552(9) 0.342(13) Uani 1 1 d DG U . . .
F32 F 0.94743(10) 0.54917(13) 0.65363(8) 0.307(11) Uani 1 1 d DG U . . .
F33 F 0.95387(10) 0.57474(13) 0.70430(8) 0.219(7) Uani 1 1 d DG U . . .
S32 S 0.90636(9) 0.66494(12) 0.60579(8) 0.200(3) Uani 1 1 d DG U . . .
O33 O 0.93669(9) 0.64824(13) 0.57975(9) 0.252(11) Uani 1 1 d DG U . . .
O34 O 0.85253(9) 0.65408(11) 0.60013(8) 0.204(8) Uani 1 1 d DG U . . .
C32 C 0.90973(10) 0.73237(12) 0.60461(9) 0.202(10) Uani 1 1 d DG U . . .
F34 F 0.95803(10) 0.74571(13) 0.61109(9) 0.265(9) Uani 1 1 d DG U . . .
F35 F 0.88595(10) 0.74892(11) 0.63141(9) 0.253(9) Uani 1 1 d DG U . . .
F36 F 0.88909(10) 0.74669(12) 0.57147(9) 0.275(10) Uani 1 1 d DG U . . .
N41 N 0.28036(11) 0.63308(14) 0.34223(8) 0.183(8) Uani 0.616(7) 1 d DG U P A 1
S41 S 0.31862(11) 0.68062(13) 0.34515(8) 0.200(5) Uani 0.616(7) 1 d DG U P A 1
O41 O 0.36867(11) 0.67168(13) 0.33647(7) 0.232(13) Uani 0.616(7) 1 d DG U P A 1
O42 O 0.28675(12) 0.72259(14) 0.33614(8) 0.181(10) Uani 0.616(7) 1 d DG U P A 1
C41 C 0.33393(10) 0.68805(13) 0.39517(8) 0.158(8) Uani 0.616(7) 1 d DG U P A 1
F41 F 0.28525(10) 0.69103(14) 0.40321(8) 0.168(8) Uani 0.616(7) 1 d DG U P A 1
F42 F 0.36475(11) 0.72647(12) 0.40078(8) 0.141(7) Uani 0.616(7) 1 d DG U P A 1
F43 F 0.35994(10) 0.65001(12) 0.41215(7) 0.167(8) Uani 0.616(7) 1 d DG U P A 1
S42 S 0.30207(11) 0.58433(14) 0.32490(8) 0.198(5) Uani 0.616(7) 1 d DG U P A 1
O43 O 0.35710(11) 0.58107(13) 0.32844(7) 0.186(11) Uani 0.616(7) 1 d DG U P A 1
O44 O 0.27076(11) 0.54740(14) 0.33717(8) 0.176(10) Uani 0.616(7) 1 d DG U P A 1
C42 C 0.28857(12) 0.59422(15) 0.27530(8) 0.227(9) Uani 0.616(7) 1 d DG U P A 1
F44 F 0.30207(13) 0.55334(15) 0.25987(8) 0.254(12) Uani 0.616(7) 1 d DG U P A 1
F45 F 0.24253(12) 0.61249(16) 0.27716(8) 0.228(11) Uani 0.616(7) 1 d DG U P A 1
F46 F 0.32074(13) 0.62645(15) 0.26446(8) 0.210(10) Uani 0.616(7) 1 d DG U P A 1
N41A N 0.26566(11) 0.66629(15) 0.33142(8) 0.192(9) Uani 0.384(7) 1 d DG U P A 2
S41A S 0.30016(12) 0.63327(14) 0.30901(8) 0.223(7) Uani 0.384(7) 1 d DG U P A 2
O41A O 0.32011(12) 0.66073(14) 0.28115(8) 0.245(18) Uani 0.384(7) 1 d DG U P A
2
O42A O 0.34030(11) 0.61183(13) 0.33560(7) 0.249(14) Uani 0.384(7) 1 d DG U P A
2
C41A C 0.28349(12) 0.57270(15) 0.28904(8) 0.229(9) Uani 0.384(7) 1 d DG U P A 2
F41A F 0.27238(12) 0.54838(15) 0.31802(8) 0.230(15) Uani 0.384(7) 1 d DG U P A
2
F42A F 0.24651(13) 0.57732(16) 0.26164(8) 0.276(17) Uani 0.384(7) 1 d DG U P A
2
F43A F 0.33009(13) 0.56216(14) 0.28060(8) 0.175(11) Uani 0.384(7) 1 d DG U P A
2
S42A S 0.28796(11) 0.68260(14) 0.37338(8) 0.103(4) Uani 0.384(7) 1 d DG U P A 2
O43A O 0.25924(10) 0.65240(14) 0.39466(8) 0.180(15) Uani 0.384(7) 1 d DG U P A
2
O44A O 0.28004(11) 0.73466(14) 0.37441(9) 0.179(14) Uani 0.384(7) 1 d DG U P A
2
C42A C 0.35288(10) 0.67327(12) 0.39602(8) 0.156(8) Uani 0.384(7) 1 d DG U P A 2
F44A F 0.35553(10) 0.68719(12) 0.43120(8) 0.181(12) Uani 0.384(7) 1 d DG U P A
2
F45A F 0.36799(10) 0.62668(12) 0.40061(7) 0.168(13) Uani 0.384(7) 1 d DG U P A
2
F46A F 0.38677(11) 0.69550(12) 0.38003(7) 0.190(12) Uani 0.384(7) 1 d DG U P A
2
N51 N 0.68870(14) 0.57337(17) 0.25397(7) 0.326(10) Uani 0.509(8) 1 d DG U P B 1
S51 S 0.67372(15) 0.55635(18) 0.21025(7) 0.285(8) Uani 0.509(8) 1 d DG U P B 1
O51 O 0.66317(15) 0.60235(19) 0.19179(7) 0.272(15) Uani 0.509(8) 1 d DG U P B 1
O52 O 0.64319(15) 0.51343(18) 0.20940(7) 0.301(13) Uani 0.509(8) 1 d DG U P B 1
C51 C 0.73799(16) 0.5382(2) 0.20410(7) 0.283(10) Uani 0.509(8) 1 d DG U P B 1
F51 F 0.76611(15) 0.57166(19) 0.22474(7) 0.326(17) Uani 0.509(8) 1 d DG U P B 1
F52 F 0.74060(17) 0.5402(2) 0.17012(7) 0.226(13) Uani 0.509(8) 1 d DG U P B 1
F53 F 0.74964(16) 0.49625(19) 0.22150(8) 0.343(15) Uani 0.509(8) 1 d DG U P B 1
S52 S 0.65447(13) 0.55768(15) 0.28513(7) 0.343(10) Uani 0.509(8) 1 d DG U P B 1
O53 O 0.66250(12) 0.59479(14) 0.31305(7) 0.39(3) Uani 0.509(8) 1 d DG U P B 1
O54 O 0.60585(14) 0.54874(15) 0.26365(7) 0.350(18) Uani 0.509(8) 1 d DG U P B 1
C52 C 0.67040(13) 0.50128(14) 0.31130(7) 0.345(11) Uani 0.509(8) 1 d DG U P B 1
F54 F 0.72018(13) 0.49647(15) 0.31594(7) 0.395(18) Uani 0.509(8) 1 d DG U P B 1
F55 F 0.64502(14) 0.46235(14) 0.29779(7) 0.357(17) Uani 0.509(8) 1 d DG U P B 1
F56 F 0.66031(13) 0.50643(13) 0.34504(7) 0.37(2) Uani 0.509(8) 1 d DG U P B 1
N51A N 0.62794(15) 0.56899(17) 0.22617(7) 0.301(10) Uani 0.491(8) 1 d DG U P B
2
S51A S 0.62690(14) 0.52449(16) 0.25640(7) 0.310(9) Uani 0.491(8) 1 d DG U P B 2
O51A O 0.59107(13) 0.54472(14) 0.27809(7) 0.344(18) Uani 0.491(8) 1 d DG U P B
2
O52A O 0.61270(15) 0.48047(16) 0.23720(7) 0.31(2) Uani 0.491(8) 1 d DG U P B 2
C51A C 0.68526(14) 0.52050(15) 0.28896(7) 0.342(10) Uani 0.491(8) 1 d DG U P B
2
F51A F 0.70888(14) 0.47953(16) 0.28274(7) 0.343(12) Uani 0.491(8) 1 d DG U P B
2
F52A F 0.67460(13) 0.52130(14) 0.32275(7) 0.334(15) Uani 0.491(8) 1 d DG U P B
2
F53A F 0.71511(13) 0.55947(16) 0.28713(7) 0.381(19) Uani 0.491(8) 1 d DG U P B
2
S52A S 0.66617(15) 0.56173(19) 0.19539(7) 0.260(8) Uani 0.491(8) 1 d DG U P B 2
O53A O 0.63865(16) 0.53611(19) 0.16519(7) 0.271(17) Uani 0.491(8) 1 d DG U P B
2
O54A O 0.68805(15) 0.60924(19) 0.19123(7) 0.288(17) Uani 0.491(8) 1 d DG U P B
2
C52A C 0.71675(15) 0.52295(19) 0.21912(7) 0.294(9) Uani 0.491(8) 1 d DG U P B 2
F54A F 0.72232(16) 0.4876(2) 0.19636(7) 0.291(15) Uani 0.491(8) 1 d DG U P B 2
F55A F 0.75543(15) 0.54962(19) 0.23353(7) 0.275(14) Uani 0.491(8) 1 d DG U P B
2
F56A F 0.69863(15) 0.50486(17) 0.24864(7) 0.349(11) Uani 0.491(8) 1 d DG U P B
2
N61 N 0.44126(9) 0.60771(12) 0.59688(7) 0.222(8) Uani 0.730(7) 1 d DG U P C 1
S61 S 0.47472(9) 0.64989(11) 0.57856(7) 0.228(5) Uani 0.730(7) 1 d DG U P C 1
O61 O 0.52670(9) 0.63799(10) 0.58322(7) 0.201(10) Uani 0.730(7) 1 d DG U P C 1
O62 O 0.44123(9) 0.66469(11) 0.54643(7) 0.275(13) Uani 0.730(7) 1 d DG U P C 1
C61 C 0.47074(10) 0.70172(11) 0.60966(7) 0.216(12) Uani 0.730(7) 1 d DG U P C 1
F61 F 0.42194(10) 0.71085(12) 0.59945(8) 0.304(14) Uani 0.730(7) 1 d DG U P C 1
F62 F 0.49730(10) 0.73702(10) 0.59881(7) 0.244(12) Uani 0.730(7) 1 d DG U P C 1
F63 F 0.48346(10) 0.68120(12) 0.64165(7) 0.221(9) Uani 0.730(7) 1 d DG U P C 1
S62 S 0.45900(10) 0.56437(12) 0.62653(7) 0.200(5) Uani 0.730(7) 1 d DG U P C 1
O63 O 0.50822(10) 0.54641(11) 0.62212(7) 0.224(12) Uani 0.730(7) 1 d DG U P C 1
O64 O 0.41648(10) 0.53173(13) 0.62154(8) 0.185(9) Uani 0.730(7) 1 d DG U P C 1
C62 C 0.47188(10) 0.57860(13) 0.67507(7) 0.277(11) Uani 0.730(7) 1 d DG U P C 1
F64 F 0.43180(10) 0.60198(14) 0.68090(7) 0.327(12) Uani 0.730(7) 1 d DG U P C 1
F65 F 0.51376(10) 0.60678(12) 0.67930(7) 0.324(13) Uani 0.730(7) 1 d DG U P C 1
F66 F 0.47422(11) 0.53596(13) 0.69191(7) 0.251(11) Uani 0.730(7) 1 d DG U P C 1
N61A N 0.49259(10) 0.62825(11) 0.63098(7) 0.235(10) Uani 0.270(7) 1 d DG U P C
2
S61A S 0.44922(10) 0.65099(13) 0.65344(7) 0.253(11) Uani 0.270(7) 1 d DG U P C
2
O61A O 0.40279(10) 0.64418(13) 0.62846(8) 0.27(2) Uani 0.270(7) 1 d DG U P C 2
O62A O 0.45822(10) 0.70160(13) 0.66413(7) 0.090(11) Uani 0.270(7) 1 d DG U P C
2
C61A C 0.44341(10) 0.60798(14) 0.69067(7) 0.283(11) Uani 0.270(7) 1 d DG U P C
2
F61A F 0.48560(11) 0.59910(13) 0.71357(7) 0.284(17) Uani 0.270(7) 1 d DG U P C
2
F62A F 0.42704(10) 0.56385(14) 0.67640(7) 0.290(19) Uani 0.270(7) 1 d DG U P C
2
F63A F 0.41136(11) 0.62158(15) 0.71286(8) 0.37(3) Uani 0.270(7) 1 d DG U P C 2
S62A S 0.47201(9) 0.60410(11) 0.59039(7) 0.222(8) Uani 0.270(7) 1 d DG U P C 2
O63A O 0.51280(9) 0.57557(10) 0.58033(7) 0.227(19) Uani 0.270(7) 1 d DG U P C 2
O64A O 0.42369(9) 0.58107(12) 0.58995(7) 0.202(16) Uani 0.270(7) 1 d DG U P C 2
C62A C 0.46229(9) 0.65745(11) 0.55955(7) 0.228(11) Uani 0.270(7) 1 d DG U P C 2
F64A F 0.43604(10) 0.69321(11) 0.57332(7) 0.170(14) Uani 0.270(7) 1 d DG U P C
2
F65A F 0.44199(9) 0.64336(11) 0.52627(7) 0.27(2) Uani 0.270(7) 1 d DG U P C 2
F66A F 0.50538(9) 0.68089(10) 0.55606(7) 0.195(15) Uani 0.270(7) 1 d DG U P C 2
N71 N 0.99174(13) 0.42988(14) 0.79005(9) 0.372(12) Uani 0.571(8) 1 d DG U P D 1
S71 S 0.95122(13) 0.44773(14) 0.81718(9) 0.392(11) Uani 0.571(8) 1 d DG U P D 1
O71 O 0.89963(13) 0.44586(13) 0.79991(8) 0.35(2) Uani 0.571(8) 1 d DG U P D 1
O72 O 0.97299(13) 0.48911(14) 0.83808(8) 0.432(19) Uani 0.571(8) 1 d DG U P D 1
C71 C 0.94878(14) 0.39456(14) 0.84746(9) 0.377(12) Uani 0.571(8) 1 d DG U P D 1
F71 F 0.99093(15) 0.36985(15) 0.85702(10) 0.36(2) Uani 0.571(8) 1 d DG U P D 1
F72 F 0.91911(14) 0.37315(13) 0.81935(9) 0.326(18) Uani 0.571(8) 1 d DG U P D 1
F73 F 0.93257(15) 0.40686(15) 0.87767(9) 0.356(19) Uani 0.571(8) 1 d DG U P D 1
S72 S 1.03259(12) 0.46932(15) 0.77612(9) 0.349(10) Uani 0.571(8) 1 d DG U P D 1
O73 O 1.00600(11) 0.51513(14) 0.77399(9) 0.280(17) Uani 0.571(8) 1 d DG U P D 1
O74 O 1.05163(12) 0.44596(15) 0.74609(10) 0.279(18) Uani 0.571(8) 1 d DG U P D
1
C72 C 1.08853(12) 0.47432(16) 0.81127(10) 0.376(12) Uani 0.571(8) 1 d DG U P D
1
F74 F 1.10615(13) 0.42984(17) 0.82067(10) 0.319(16) Uani 0.571(8) 1 d DG U P D
1
F75 F 1.12597(12) 0.49675(17) 0.79822(10) 0.417(19) Uani 0.571(8) 1 d DG U P D
1
F76 F 1.07632(12) 0.49934(16) 0.83903(10) 0.35(2) Uani 0.571(8) 1 d DG U P D 1
N71A N 1.04258(11) 0.48705(15) 0.77214(9) 0.369(12) Uani 0.429(8) 1 d DG U P D
2
S71A S 1.10106(11) 0.50341(16) 0.76733(10) 0.412(13) Uani 0.429(8) 1 d DG U P D
2
O71A O 1.11480(11) 0.53337(17) 0.79957(10) 0.44(2) Uani 0.429(8) 1 d DG U P D 2
O72A O 1.12474(12) 0.45508(17) 0.76812(11) 0.42(3) Uani 0.429(8) 1 d DG U P D 2
C71A C 1.13009(10) 0.53697(17) 0.73335(10) 0.368(18) Uani 0.429(8) 1 d DG U P D
2
F71A F 1.12885(10) 0.58560(17) 0.73305(10) 0.26(2) Uani 0.429(8) 1 d DG U P D 2
F72A F 1.18014(10) 0.53146(19) 0.74514(11) 0.41(3) Uani 0.429(8) 1 d DG U P D 2
F73A F 1.12881(10) 0.52205(17) 0.69931(10) 0.32(2) Uani 0.429(8) 1 d DG U P D 2
S72A S 1.03642(13) 0.44412(15) 0.80340(9) 0.383(10) Uani 0.429(8) 1 d DG U P D
2
O73A O 1.08225(13) 0.45019(16) 0.82909(10) 0.358(19) Uani 0.429(8) 1 d DG U P D
2
O74A O 1.02868(13) 0.39879(15) 0.78342(10) 0.37(2) Uani 0.429(8) 1 d DG U P D 2
C72A C 0.98427(13) 0.44288(14) 0.83020(9) 0.383(11) Uani 0.429(8) 1 d DG U P D
2
F74A F 0.94461(13) 0.41340(14) 0.81794(9) 0.311(16) Uani 0.429(8) 1 d DG U P D
2
F75A F 0.96698(13) 0.48909(14) 0.83198(8) 0.45(2) Uani 0.429(8) 1 d DG U P D 2
F76A F 0.99644(14) 0.42745(15) 0.86536(9) 0.361(18) Uani 0.429(8) 1 d DG U P D
2
N1M N 1.1462(10) 0.6161(11) 0.6354(7) 0.206(10) Uani 1 1 d D U . . .
C1M C 1.0868(11) 0.5681(12) 0.5848(8) 0.229(13) Uani 1 1 d D U . . .
H1M1 H 1.050517 0.571897 0.585933 0.344 Uiso 1 1 calc R U . . .
H1M2 H 1.096112 0.533087 0.587445 0.344 Uiso 1 1 calc R U . . .
H1M3 H 1.094048 0.580295 0.561161 0.344 Uiso 1 1 calc R U . . .
C2M C 1.1163(13) 0.5965(14) 0.6144(9) 0.210(13) Uani 1 1 d D U . . .
N3M N 0.7224(10) 0.6725(14) 0.4729(6) 0.230(13) Uani 1 1 d D U . . .
C3M C 0.8099(11) 0.6867(16) 0.5139(9) 0.282(16) Uani 1 1 d D U . . .
H3M1 H 0.812434 0.660907 0.532686 0.423 Uiso 1 1 calc R U . . .
H3M2 H 0.812165 0.719282 0.525621 0.423 Uiso 1 1 calc R U . . .
H3M3 H 0.837639 0.682906 0.499510 0.423 Uiso 1 1 calc R U . . .
C4M C 0.7614(13) 0.682(2) 0.4898(11) 0.282(16) Uani 1 1 d D U . . .
N5M N 0.0424(11) 0.6644(15) 0.5195(9) 0.258(15) Uani 1 1 d D U . . .
C5M C -0.0508(12) 0.6932(18) 0.4989(10) 0.294(17) Uani 1 1 d D U . . .
H5M1 H -0.053382 0.728603 0.503848 0.441 Uiso 1 1 calc R U . . .
H5M2 H -0.072099 0.674627 0.513461 0.441 Uiso 1 1 calc R U . . .
H5M3 H -0.062182 0.686920 0.472795 0.441 Uiso 1 1 calc R U . . .
C6M C 0.0017(14) 0.677(2) 0.5085(11) 0.261(16) Uani 1 1 d D U . . .
N7M N 0.1765(12) 0.4452(11) 0.2922(8) 0.191(11) Uani 1 1 d D U . . .
C7M C 0.1276(14) 0.4438(12) 0.2247(8) 0.235(16) Uani 1 1 d D U . . .
H7M1 H 0.091719 0.447972 0.227081 0.352 Uiso 1 1 calc R U . . .
H7M2 H 0.132340 0.411902 0.213125 0.352 Uiso 1 1 calc R U . . .
H7M3 H 0.138045 0.470522 0.209552 0.352 Uiso 1 1 calc R U . . .
C8M C 0.1585(17) 0.4454(15) 0.2611(9) 0.230(16) Uani 1 1 d D U . . .
N9M N 0.5235(14) 0.9505(15) 0.4098(9) 0.246(14) Uani 1 1 d D U . . .
C9M C 0.4620(14) 0.9553(13) 0.3477(9) 0.249(15) Uani 1 1 d D U . . .
H9M1 H 0.477774 0.937552 0.329279 0.374 Uiso 1 1 calc R U . . .
H9M2 H 0.457946 0.990209 0.340871 0.374 Uiso 1 1 calc R U . . .
H9M3 H 0.428568 0.940865 0.349134 0.374 Uiso 1 1 calc R U . . .
C10M C 0.4940(17) 0.9511(17) 0.3833(10) 0.238(16) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
N200 Fe01 N122 92.4(6) . . ?
N200 Fe01 N120 98.4(7) . . ?
N122 Fe01 N120 79.9(6) . . ?
N200 Fe01 N300 171.4(6) . . ?
N122 Fe01 N300 95.6(7) . . ?
N120 Fe01 N300 86.1(7) . . ?
N200 Fe01 N202 78.3(6) . . ?
N122 Fe01 N202 100.4(6) . . ?
N120 Fe01 N202 176.8(6) . . ?
N300 Fe01 N202 97.1(6) . . ?
N200 Fe01 N302 93.7(5) . . ?
N122 Fe01 N302 173.6(7) . . ?
N120 Fe01 N302 97.2(6) . . ?
N300 Fe01 N302 78.5(6) . . ?
N202 Fe01 N302 82.7(6) . . ?
N222 Fe03 N400 173.8(7) . . ?
N222 Fe03 N220 80.7(7) . . ?
N400 Fe03 N220 93.3(8) . . ?
N222 Fe03 N320 97.0(7) . . ?
N400 Fe03 N320 88.8(8) . . ?
N220 Fe03 N320 175.3(6) . . ?
N222 Fe03 N322 82.2(7) . . ?
N400 Fe03 N322 96.9(7) . . ?
N220 Fe03 N322 95.8(6) . . ?
N320 Fe03 N322 79.8(6) . . ?
N222 Fe03 N402 103.0(7) . . ?
N400 Fe03 N402 78.8(6) . . ?
N220 Fe03 N402 93.1(7) . . ?
N320 Fe03 N402 91.4(7) . . ?
N322 Fe03 N402 170.3(7) . . ?
N102 Fe04 N100 80.4(6) . . ?
N102 Fe04 N600 92.6(7) . . ?
N100 Fe04 N600 97.2(7) . . ?
N102 Fe04 N520 92.3(7) . . ?
N100 Fe04 N520 87.1(7) . . ?
N600 Fe04 N520 173.9(7) . . ?
N102 Fe04 N602 102.4(7) . . ?
N100 Fe04 N602 176.0(7) . . ?
N600 Fe04 N602 79.9(6) . . ?
N520 Fe04 N602 95.7(7) . . ?
N102 Fe04 N522 169.1(7) . . ?
N100 Fe04 N522 92.9(7) . . ?
N600 Fe04 N522 96.7(7) . . ?
N520 Fe04 N522 78.7(6) . . ?
N602 Fe04 N522 84.8(7) . . ?
N422 Fe08 N420 81.4(7) . . ?
N422 Fe08 N500 94.5(8) . . ?
N420 Fe08 N500 89.0(9) . . ?
N422 Fe08 N620 91.8(6) . . ?
N420 Fe08 N620 96.4(6) . . ?
N500 Fe08 N620 172.3(6) . . ?
N422 Fe08 N502 173.8(8) . . ?
N420 Fe08 N502 96.2(8) . . ?
N500 Fe08 N502 79.7(6) . . ?
N620 Fe08 N502 94.2(5) . . ?
N422 Fe08 N622 98.5(6) . . ?
N420 Fe08 N622 176.2(7) . . ?
N500 Fe08 N622 94.8(6) . . ?
N620 Fe08 N622 79.81(18) . . ?
N502 Fe08 N622 84.3(6) . . ?
C132 Fe10 C135 68.1(7) . . ?
C132 Fe10 C112 149.7(8) . . ?
C135 Fe10 C112 129.9(8) . . ?
C132 Fe10 C131 41.0(5) . . ?
C135 Fe10 C131 41.7(5) . . ?
C112 Fe10 C131 168.5(8) . . ?
C132 Fe10 C134 67.4(7) . . ?
C135 Fe10 C134 40.1(5) . . ?
C112 Fe10 C134 109.2(9) . . ?
C131 Fe10 C134 69.1(7) . . ?
C132 Fe10 C115 111.8(8) . . ?
C135 Fe10 C115 147.0(8) . . ?
C112 Fe10 C115 67.6(7) . . ?
C131 Fe10 C115 115.4(8) . . ?
C134 Fe10 C115 172.7(9) . . ?
C132 Fe10 C113 170.1(9) . . ?
C135 Fe10 C113 107.9(9) . . ?
C112 Fe10 C113 39.6(5) . . ?
C131 Fe10 C113 130.0(9) . . ?
C134 Fe10 C113 115.8(10) . . ?
C115 Fe10 C113 66.2(8) . . ?
C132 Fe10 C133 40.2(5) . . ?
C135 Fe10 C133 67.0(7) . . ?
C112 Fe10 C133 117.7(9) . . ?
C131 Fe10 C133 68.7(7) . . ?
C134 Fe10 C133 39.4(5) . . ?
C115 Fe10 C133 135.5(9) . . ?
C113 Fe10 C133 147.8(9) . . ?
C132 Fe10 C111 118.0(8) . . ?
C135 Fe10 C111 170.1(8) . . ?
C112 Fe10 C111 41.0(5) . . ?
C131 Fe10 C111 148.0(8) . . ?
C134 Fe10 C111 133.0(8) . . ?
C115 Fe10 C111 40.4(5) . . ?
C113 Fe10 C111 67.3(7) . . ?
C133 Fe10 C111 111.9(8) . . ?
C132 Fe10 C114 133.5(9) . . ?
C135 Fe10 C114 115.6(8) . . ?
C112 Fe10 C114 66.3(8) . . ?
C131 Fe10 C114 108.5(8) . . ?
C134 Fe10 C114 146.7(9) . . ?
C115 Fe10 C114 39.0(5) . . ?
C113 Fe10 C114 39.0(5) . . ?
C133 Fe10 C114 172.8(9) . . ?
C111 Fe10 C114 66.7(7) . . ?
C215 Fe20 C235 122.2(7) . . ?
C215 Fe20 C214 40.2(5) . . ?
C235 Fe20 C214 105.5(8) . . ?
C215 Fe20 C234 156.6(7) . . ?
C235 Fe20 C234 39.7(5) . . ?
C214 Fe20 C234 120.6(8) . . ?
C215 Fe20 C232 125.8(7) . . ?
C235 Fe20 C232 67.4(7) . . ?
C214 Fe20 C232 159.4(8) . . ?
C234 Fe20 C232 67.1(7) . . ?
C215 Fe20 C212 68.2(7) . . ?
C235 Fe20 C212 155.7(7) . . ?
C214 Fe20 C212 67.2(7) . . ?
C234 Fe20 C212 122.4(8) . . ?
C232 Fe20 C212 127.1(7) . . ?
C215 Fe20 C233 162.0(7) . . ?
C235 Fe20 C233 67.2(7) . . ?
C214 Fe20 C233 157.1(8) . . ?
C234 Fe20 C233 40.0(5) . . ?
C232 Fe20 C233 40.0(5) . . ?
C212 Fe20 C233 109.9(8) . . ?
C215 Fe20 C231 107.0(7) . . ?
C235 Fe20 C231 41.5(5) . . ?
C214 Fe20 C231 120.9(8) . . ?
C234 Fe20 C231 69.0(7) . . ?
C232 Fe20 C231 41.0(5) . . ?
C212 Fe20 C231 162.3(7) . . ?
C233 Fe20 C231 69.1(7) . . ?
C215 Fe20 C213 67.5(7) . . ?
C235 Fe20 C213 119.5(8) . . ?
C214 Fe20 C213 39.6(5) . . ?
C234 Fe20 C213 106.0(8) . . ?
C232 Fe20 C213 160.9(8) . . ?
C212 Fe20 C213 40.1(5) . . ?
C233 Fe20 C213 123.4(8) . . ?
C231 Fe20 C213 155.5(8) . . ?
C215 Fe20 C211 41.5(5) . . ?
C235 Fe20 C211 160.4(7) . . ?
C214 Fe20 C211 68.8(7) . . ?
C234 Fe20 C211 159.5(8) . . ?
C232 Fe20 C211 111.0(7) . . ?
C212 Fe20 C211 41.1(5) . . ?
C233 Fe20 C211 125.1(7) . . ?
C231 Fe20 C211 124.0(7) . . ?
C213 Fe20 C211 68.8(7) . . ?
C334 Fe30 C312 166.9(10) . . ?
C334 Fe30 C315 107.9(9) . . ?
C312 Fe30 C315 67.6(7) . . ?
C334 Fe30 C335 41.2(6) . . ?
C312 Fe30 C335 129.4(8) . . ?
C315 Fe30 C335 120.6(8) . . ?
C334 Fe30 C314 117.6(9) . . ?
C312 Fe30 C314 67.5(7) . . ?
C315 Fe30 C314 40.0(5) . . ?
C335 Fe30 C314 153.2(8) . . ?
C334 Fe30 C313 151.2(9) . . ?
C312 Fe30 C313 39.9(5) . . ?
C315 Fe30 C313 67.0(7) . . ?
C335 Fe30 C313 166.2(8) . . ?
C314 Fe30 C313 39.9(5) . . ?
C334 Fe30 C332 67.6(8) . . ?
C312 Fe30 C332 119.9(8) . . ?
C315 Fe30 C332 165.1(8) . . ?
C335 Fe30 C332 66.1(7) . . ?
C314 Fe30 C332 128.1(8) . . ?
C313 Fe30 C332 109.6(9) . . ?
C334 Fe30 C311 127.4(10) . . ?
C312 Fe30 C311 41.2(5) . . ?
C315 Fe30 C311 40.9(5) . . ?
C335 Fe30 C311 108.9(8) . . ?
C314 Fe30 C311 68.8(6) . . ?
C313 Fe30 C311 68.5(6) . . ?
C332 Fe30 C311 153.1(8) . . ?
C334 Fe30 C333 39.9(6) . . ?
C312 Fe30 C333 152.4(9) . . ?
C315 Fe30 C333 128.7(8) . . ?
C335 Fe30 C333 66.1(8) . . ?
C314 Fe30 C333 109.2(8) . . ?
C313 Fe30 C333 119.7(10) . . ?
C332 Fe30 C333 39.0(5) . . ?
C311 Fe30 C333 165.7(9) . . ?
C334 Fe30 C331 69.1(8) . . ?
C312 Fe30 C331 109.1(7) . . ?
C315 Fe30 C331 153.6(8) . . ?
C335 Fe30 C331 39.9(5) . . ?
C314 Fe30 C331 165.2(9) . . ?
C313 Fe30 C331 128.4(8) . . ?
C332 Fe30 C331 39.8(5) . . ?
C311 Fe30 C331 118.9(7) . . ?
C333 Fe30 C331 66.7(7) . . ?
C412 Fe40 C414 67.8(8) . . ?
C412 Fe40 C432 149.9(9) . . ?
C414 Fe40 C432 104.5(10) . . ?
C412 Fe40 C431 118.1(9) . . ?
C414 Fe40 C431 126.9(10) . . ?
C432 Fe40 C431 41.9(5) . . ?
C412 Fe40 C433 170.0(10) . . ?
C414 Fe40 C433 114.0(11) . . ?
C432 Fe40 C433 40.1(5) . . ?
C431 Fe40 C433 69.3(8) . . ?
C412 Fe40 C435 113.0(10) . . ?
C414 Fe40 C435 167.9(10) . . ?
C432 Fe40 C435 68.5(8) . . ?
C431 Fe40 C435 41.3(6) . . ?
C433 Fe40 C435 67.5(8) . . ?
C412 Fe40 C434 134.6(10) . . ?
C414 Fe40 C434 148.2(11) . . ?
C432 Fe40 C434 67.0(8) . . ?
C431 Fe40 C434 68.3(8) . . ?
C433 Fe40 C434 39.6(5) . . ?
C435 Fe40 C434 39.6(5) . . ?
C412 Fe40 C415 66.7(8) . . ?
C414 Fe40 C415 40.0(5) . . ?
C432 Fe40 C415 126.9(9) . . ?
C431 Fe40 C415 165.4(9) . . ?
C433 Fe40 C415 107.9(10) . . ?
C435 Fe40 C415 152.1(9) . . ?
C434 Fe40 C415 119.3(10) . . ?
C412 Fe40 C413 39.9(5) . . ?
C414 Fe40 C413 39.8(6) . . ?
C432 Fe40 C413 115.6(9) . . ?
C431 Fe40 C413 108.1(10) . . ?
C433 Fe40 C413 147.0(10) . . ?
C435 Fe40 C413 133.1(11) . . ?
C434 Fe40 C413 171.9(11) . . ?
C415 Fe40 C413 65.9(8) . . ?
C412 Fe40 C411 41.6(5) . . ?
C414 Fe40 C411 69.1(8) . . ?
C432 Fe40 C411 165.1(9) . . ?
C431 Fe40 C411 152.5(9) . . ?
C433 Fe40 C411 128.9(10) . . ?
C435 Fe40 C411 120.1(9) . . ?
C434 Fe40 C411 110.9(9) . . ?
C415 Fe40 C411 40.0(5) . . ?
C413 Fe40 C411 68.6(8) . . ?
C532 Fe50 C531 41.7(5) . . ?
C532 Fe50 C515 164.7(8) . . ?
C531 Fe50 C515 152.5(8) . . ?
C532 Fe50 C533 40.7(5) . . ?
C531 Fe50 C533 69.8(7) . . ?
C515 Fe50 C533 127.1(8) . . ?
C532 Fe50 C514 127.8(8) . . ?
C531 Fe50 C514 165.7(8) . . ?
C515 Fe50 C514 39.6(5) . . ?
C533 Fe50 C514 108.3(8) . . ?
C532 Fe50 C535 67.5(7) . . ?
C531 Fe50 C535 41.1(5) . . ?
C515 Fe50 C535 119.9(8) . . ?
C533 Fe50 C535 66.8(7) . . ?
C514 Fe50 C535 152.2(8) . . ?
C532 Fe50 C512 120.1(8) . . ?
C531 Fe50 C512 108.5(7) . . ?
C515 Fe50 C512 66.8(7) . . ?
C533 Fe50 C512 153.0(8) . . ?
C514 Fe50 C512 66.4(7) . . ?
C535 Fe50 C512 130.5(8) . . ?
C532 Fe50 C513 109.4(7) . . ?
C531 Fe50 C513 128.2(8) . . ?
C515 Fe50 C513 66.4(6) . . ?
C533 Fe50 C513 119.6(8) . . ?
C514 Fe50 C513 39.5(5) . . ?
C535 Fe50 C513 167.2(8) . . ?
C512 Fe50 C513 39.2(4) . . ?
C532 Fe50 C534 66.6(7) . . ?
C531 Fe50 C534 68.4(6) . . ?
C515 Fe50 C534 109.7(7) . . ?
C533 Fe50 C534 39.1(5) . . ?
C514 Fe50 C534 119.6(8) . . ?
C535 Fe50 C534 39.2(5) . . ?
C512 Fe50 C534 167.1(8) . . ?
C513 Fe50 C534 152.4(8) . . ?
C532 Fe50 C511 153.2(8) . . ?
C531 Fe50 C511 117.9(7) . . ?
C515 Fe50 C511 40.6(5) . . ?
C533 Fe50 C511 164.9(8) . . ?
C514 Fe50 C511 67.6(7) . . ?
C535 Fe50 C511 109.6(7) . . ?
C512 Fe50 C511 40.2(5) . . ?
C513 Fe50 C511 67.2(6) . . ?
C534 Fe50 C511 129.0(8) . . ?
C635 Fe60 C631 41.6(5) . . ?
C635 Fe60 C612 125.6(9) . . ?
C631 Fe60 C612 109.2(8) . . ?
C635 Fe60 C632 67.2(8) . . ?
C631 Fe60 C632 41.0(5) . . ?
C612 Fe60 C632 126.5(9) . . ?
C635 Fe60 C615 157.9(9) . . ?
C631 Fe60 C615 158.5(9) . . ?
C612 Fe60 C615 67.0(7) . . ?
C632 Fe60 C615 122.8(8) . . ?
C635 Fe60 C611 161.0(8) . . ?
C631 Fe60 C611 122.7(9) . . ?
C612 Fe60 C611 40.9(5) . . ?
C632 Fe60 C611 108.5(8) . . ?
C615 Fe60 C611 40.3(5) . . ?
C635 Fe60 C634 40.0(5) . . ?
C631 Fe60 C634 68.5(8) . . ?
C612 Fe60 C634 160.6(9) . . ?
C632 Fe60 C634 65.3(8) . . ?
C615 Fe60 C634 122.3(9) . . ?
C611 Fe60 C634 156.9(9) . . ?
C635 Fe60 C613 111.5(9) . . ?
C631 Fe60 C613 126.1(9) . . ?
C612 Fe60 C613 39.0(5) . . ?
C632 Fe60 C613 162.6(9) . . ?
C615 Fe60 C613 65.3(7) . . ?
C611 Fe60 C613 66.7(7) . . ?
C634 Fe60 C613 125.7(10) . . ?
C635 Fe60 C633 65.9(8) . . ?
C631 Fe60 C633 67.6(8) . . ?
C612 Fe60 C633 160.5(9) . . ?
C632 Fe60 C633 38.6(5) . . ?
C615 Fe60 C633 108.4(9) . . ?
C611 Fe60 C633 123.2(9) . . ?
C634 Fe60 C633 38.1(5) . . ?
C613 Fe60 C633 158.2(10) . . ?
C635 Fe60 C614 125.0(9) . . ?
C631 Fe60 C614 161.0(9) . . ?
C612 Fe60 C614 65.4(7) . . ?
C632 Fe60 C614 157.0(9) . . ?
C615 Fe60 C614 38.7(5) . . ?
C611 Fe60 C614 66.3(7) . . ?
C634 Fe60 C614 110.0(10) . . ?
C613 Fe60 C614 38.3(5) . . ?
C633 Fe60 C614 123.7(9) . . ?
N100 C100 C101 124.6(16) . . ?
N100 C100 H100 117.7 . . ?
C101 C100 H100 117.7 . . ?
C100 C101 C102 119.0(16) . . ?
C100 C101 H101 120.5 . . ?
C102 C101 H101 120.5 . . ?
C103 C102 C101 118.7(16) . . ?
C103 C102 H102 120.7 . . ?
C101 C102 H102 120.7 . . ?
C102 C103 C104 120.0(16) . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 N101 122.6(16) . . ?
C103 C104 N100 123.3(14) . . ?
N101 C104 N100 114.0(14) . . ?
C106 C105 C110 117.6(14) . . ?
C106 C105 N102 122.2(15) . . ?
C110 C105 N102 120.1(15) . . ?
C107 C106 C105 118.9(15) . . ?
C107 C106 H106 120.5 . . ?
C105 C106 H106 120.5 . . ?
C106 C107 C108 125.0(16) . . ?
C106 C107 H107 117.5 . . ?
C108 C107 H107 117.5 . . ?
C109 C108 C107 115.3(14) . . ?
C109 C108 C111 120.6(15) . . ?
C107 C108 C111 124.1(15) . . ?
C110 C109 C108 121.2(16) . . ?
C110 C109 H109 119.4 . . ?
C108 C109 H109 119.4 . . ?
C109 C110 C105 121.6(16) . . ?
C109 C110 H110 119.2 . . ?
C105 C110 H110 119.2 . . ?
C115 C111 C112 103.5(13) . . ?
C115 C111 C108 127.9(17) . . ?
C112 C111 C108 127.6(17) . . ?
C115 C111 Fe10 68.1(12) . . ?
C112 C111 Fe10 65.8(13) . . ?
C108 C111 Fe10 120.5(16) . . ?
C113 C112 C111 109.9(15) . . ?
C113 C112 Fe10 72.4(15) . . ?
C111 C112 Fe10 73.2(13) . . ?
C113 C112 H112 125.1 . . ?
C111 C112 H112 125.1 . . ?
Fe10 C112 H112 121.0 . . ?
C112 C113 C114 108.6(16) . . ?
C112 C113 Fe10 67.9(14) . . ?
C114 C113 Fe10 72.4(14) . . ?
C112 C113 H113 125.7 . . ?
C114 C113 H113 125.7 . . ?
Fe10 C113 H113 125.6 . . ?
C113 C114 C115 107.9(15) . . ?
C113 C114 Fe10 68.7(14) . . ?
C115 C114 Fe10 68.6(12) . . ?
C113 C114 H114 126.1 . . ?
C115 C114 H114 126.1 . . ?
Fe10 C114 H114 128.3 . . ?
C114 C115 C111 109.8(15) . . ?
C114 C115 Fe10 72.4(13) . . ?
C111 C115 Fe10 71.5(12) . . ?
C114 C115 H115 125.1 . . ?
C111 C115 H115 125.1 . . ?
Fe10 C115 H115 122.6 . . ?
C100 N100 C104 114.2(14) . . ?
C100 N100 Fe04 132.6(12) . . ?
C104 N100 Fe04 113.1(11) . . ?
N102 N101 C104 114.0(14) . . ?
N101 N102 C105 110.2(14) . . ?
N101 N102 Fe04 118.0(11) . . ?
C105 N102 Fe04 131.6(12) . . ?
N120 C120 C121 124.1(16) . . ?
N120 C120 H120 117.9 . . ?
C121 C120 H120 117.9 . . ?
C120 C121 C122 120.0(16) . . ?
C120 C121 H121 120.0 . . ?
C122 C121 H121 120.0 . . ?
C123 C122 C121 117.9(16) . . ?
C123 C122 H122 121.1 . . ?
C121 C122 H122 121.1 . . ?
C122 C123 C124 120.8(15) . . ?
C122 C123 H123 119.6 . . ?
C124 C123 H123 119.6 . . ?
N121 C124 C123 121.7(15) . . ?
N121 C124 N120 116.0(13) . . ?
C123 C124 N120 122.3(14) . . ?
C126 C125 C130 117.0(13) . . ?
C126 C125 N122 120.2(14) . . ?
C130 C125 N122 122.7(14) . . ?
C127 C126 C125 120.5(15) . . ?
C127 C126 H126 119.7 . . ?
C125 C126 H126 119.7 . . ?
C126 C127 C128 122.7(15) . . ?
C126 C127 H127 118.7 . . ?
C128 C127 H127 118.7 . . ?
C127 C128 C129 116.3(13) . . ?
C127 C128 C131 121.8(14) . . ?
C129 C128 C131 121.7(14) . . ?
C130 C129 C128 121.6(15) . . ?
C130 C129 H129 119.2 . . ?
C128 C129 H129 119.2 . . ?
C129 C130 C125 121.8(15) . . ?
C129 C130 H130 119.1 . . ?
C125 C130 H130 119.1 . . ?
C132 C131 C135 102.6(12) . . ?
C132 C131 C128 129.2(15) . . ?
C135 C131 C128 127.9(15) . . ?
C132 C131 Fe10 67.0(11) . . ?
C135 C131 Fe10 67.3(11) . . ?
C128 C131 Fe10 123.8(15) . . ?
C133 C132 C131 111.4(14) . . ?
C133 C132 Fe10 72.8(12) . . ?
C131 C132 Fe10 72.0(12) . . ?
C133 C132 H132 124.3 . . ?
C131 C132 H132 124.3 . . ?
Fe10 C132 H132 122.5 . . ?
C134 C133 C132 107.6(15) . . ?
C134 C133 Fe10 70.1(12) . . ?
C132 C133 Fe10 67.1(11) . . ?
C134 C133 H133 126.2 . . ?
C132 C133 H133 126.2 . . ?
Fe10 C133 H133 128.2 . . ?
C133 C134 C135 107.7(14) . . ?
C133 C134 Fe10 70.5(12) . . ?
C135 C134 Fe10 68.0(12) . . ?
C133 C134 H134 126.1 . . ?
C135 C134 H134 126.1 . . ?
Fe10 C134 H134 126.9 . . ?
C134 C135 C131 110.5(14) . . ?
C134 C135 Fe10 72.0(12) . . ?
C131 C135 Fe10 71.0(11) . . ?
C134 C135 H135 124.7 . . ?
C131 C135 H135 124.7 . . ?
Fe10 C135 H135 123.9 . . ?
C120 N120 C124 114.6(13) . . ?
C120 N120 Fe01 133.2(13) . . ?
C124 N120 Fe01 111.6(10) . . ?
N122 N121 C124 112.8(14) . . ?
N121 N122 C125 112.3(14) . . ?
N121 N122 Fe01 119.1(10) . . ?
C125 N122 Fe01 128.5(13) . . ?
N200 C200 C201 121.9(15) . . ?
N200 C200 H200 119.0 . . ?
C201 C200 H200 119.0 . . ?
C200 C201 C202 121.3(16) . . ?
C200 C201 H201 119.3 . . ?
C202 C201 H201 119.3 . . ?
C203 C202 C201 118.4(16) . . ?
C203 C202 H202 120.8 . . ?
C201 C202 H202 120.8 . . ?
C204 C203 C202 118.6(15) . . ?
C204 C203 H203 120.7 . . ?
C202 C203 H203 120.7 . . ?
C203 C204 N201 122.0(15) . . ?
C203 C204 N200 123.7(14) . . ?
N201 C204 N200 113.6(13) . . ?
C206 C205 C210 117.4(12) . . ?
C206 C205 N202 120.6(13) . . ?
C210 C205 N202 121.9(13) . . ?
C207 C206 C205 122.3(14) . . ?
C207 C206 H206 118.8 . . ?
C205 C206 H206 118.8 . . ?
C206 C207 C208 121.2(13) . . ?
C206 C207 H207 119.4 . . ?
C208 C207 H207 119.4 . . ?
C209 C208 C207 115.7(12) . . ?
C209 C208 C211 123.2(13) . . ?
C207 C208 C211 120.9(13) . . ?
C210 C209 C208 124.1(14) . . ?
C210 C209 H209 117.9 . . ?
C208 C209 H209 117.9 . . ?
C209 C210 C205 119.2(13) . . ?
C209 C210 H210 120.4 . . ?
C205 C210 H210 120.4 . . ?
C215 C211 C212 103.5(12) . . ?
C215 C211 C208 128.7(14) . . ?
C212 C211 C208 127.7(14) . . ?
C215 C211 Fe20 66.3(11) . . ?
C212 C211 Fe20 68.8(12) . . ?
C208 C211 Fe20 130.4(15) . . ?
C213 C212 C211 109.5(13) . . ?
C213 C212 Fe20 70.5(12) . . ?
C211 C212 Fe20 70.1(12) . . ?
C213 C212 H212 125.2 . . ?
C211 C212 H212 125.2 . . ?
Fe20 C212 H212 125.8 . . ?
C214 C213 C212 107.8(14) . . ?
C214 C213 Fe20 69.3(13) . . ?
C212 C213 Fe20 69.4(12) . . ?
C214 C213 H213 126.1 . . ?
C212 C213 H213 126.1 . . ?
Fe20 C213 H213 126.8 . . ?
C215 C214 C213 108.6(14) . . ?
C215 C214 Fe20 67.9(12) . . ?
C213 C214 Fe20 71.1(13) . . ?
C215 C214 H214 125.7 . . ?
C213 C214 H214 125.7 . . ?
Fe20 C214 H214 126.8 . . ?
C214 C215 C211 110.5(13) . . ?
C214 C215 Fe20 71.9(13) . . ?
C211 C215 Fe20 72.2(11) . . ?
C214 C215 H215 124.8 . . ?
C211 C215 H215 124.8 . . ?
Fe20 C215 H215 122.8 . . ?
C200 N200 C204 114.7(14) . . ?
C200 N200 Fe01 130.7(13) . . ?
C204 N200 Fe01 114.5(10) . . ?
N202 N201 C204 112.8(13) . . ?
N201 N202 C205 113.1(13) . . ?
N201 N202 Fe01 118.0(10) . . ?
C205 N202 Fe01 127.4(11) . . ?
N220 C220 C221 122.9(17) . . ?
N220 C220 H220 118.6 . . ?
C221 C220 H220 118.6 . . ?
C220 C221 C222 119.6(17) . . ?
C220 C221 H221 120.2 . . ?
C222 C221 H221 120.2 . . ?
C223 C222 C221 118.1(17) . . ?
C223 C222 H222 120.9 . . ?
C221 C222 H222 120.9 . . ?
C222 C223 C224 120.4(16) . . ?
C222 C223 H223 119.8 . . ?
C224 C223 H223 119.8 . . ?
C223 C224 N221 123.2(17) . . ?
C223 C224 N220 121.9(14) . . ?
N221 C224 N220 114.7(14) . . ?
C226 C225 C230 118.6(13) . . ?
C226 C225 N222 121.5(13) . . ?
C230 C225 N222 119.7(14) . . ?
C227 C226 C225 119.8(14) . . ?
C227 C226 H226 120.1 . . ?
C225 C226 H226 120.1 . . ?
C226 C227 C228 123.3(14) . . ?
C226 C227 H227 118.3 . . ?
C228 C227 H227 118.3 . . ?
C227 C228 C229 115.6(13) . . ?
C227 C228 C231 123.4(14) . . ?
C229 C228 C231 121.1(14) . . ?
C230 C229 C228 123.3(14) . . ?
C230 C229 H229 118.4 . . ?
C228 C229 H229 118.4 . . ?
C229 C230 C225 119.3(14) . . ?
C229 C230 H230 120.4 . . ?
C225 C230 H230 120.4 . . ?
C232 C231 C235 102.8(12) . . ?
C232 C231 C228 127.5(14) . . ?
C235 C231 C228 129.5(14) . . ?
C232 C231 Fe20 69.1(11) . . ?
C235 C231 Fe20 67.3(11) . . ?
C228 C231 Fe20 123.8(15) . . ?
C233 C232 C231 110.5(13) . . ?
C233 C232 Fe20 70.3(12) . . ?
C231 C232 Fe20 69.9(11) . . ?
C233 C232 H232 124.8 . . ?
C231 C232 H232 124.8 . . ?
Fe20 C232 H232 126.6 . . ?
C234 C233 C232 107.3(14) . . ?
C234 C233 Fe20 69.6(12) . . ?
C232 C233 Fe20 69.7(12) . . ?
C234 C233 H233 126.3 . . ?
C232 C233 H233 126.3 . . ?
Fe20 C233 H233 126.0 . . ?
C235 C234 C233 108.1(14) . . ?
C235 C234 Fe20 68.7(12) . . ?
C233 C234 Fe20 70.4(12) . . ?
C235 C234 H234 125.9 . . ?
C233 C234 H234 125.9 . . ?
Fe20 C234 H234 126.5 . . ?
C234 C235 C231 111.2(14) . . ?
C234 C235 Fe20 71.6(13) . . ?
C231 C235 Fe20 71.1(12) . . ?
C234 C235 H235 124.4 . . ?
C231 C235 H235 124.4 . . ?
Fe20 C235 H235 124.4 . . ?
C220 N220 C224 116.5(15) . . ?
C220 N220 Fe03 131.1(14) . . ?
C224 N220 Fe03 112.4(11) . . ?
N222 N221 C224 113.0(14) . . ?
N221 N222 C225 110.5(14) . . ?
N221 N222 Fe03 118.1(11) . . ?
C225 N222 Fe03 129.8(13) . . ?
N300 C300 C301 122.5(15) . . ?
N300 C300 H300 118.7 . . ?
C301 C300 H300 118.7 . . ?
C300 C301 C302 119.6(15) . . ?
C300 C301 H301 120.2 . . ?
C302 C301 H301 120.2 . . ?
C303 C302 C301 119.5(16) . . ?
C303 C302 H302 120.3 . . ?
C301 C302 H302 120.3 . . ?
C302 C303 C304 119.1(15) . . ?
C302 C303 H303 120.4 . . ?
C304 C303 H303 120.4 . . ?
C303 C304 N301 121.7(15) . . ?
C303 C304 N300 122.3(14) . . ?
N301 C304 N300 115.9(13) . . ?
C306 C305 C310 117.5(13) . . ?
C306 C305 N302 120.1(13) . . ?
C310 C305 N302 121.8(13) . . ?
C307 C306 C305 121.0(14) . . ?
C307 C306 H306 119.5 . . ?
C305 C306 H306 119.5 . . ?
C306 C307 C308 121.8(14) . . ?
C306 C307 H307 119.1 . . ?
C308 C307 H307 119.1 . . ?
C307 C308 C309 117.7(13) . . ?
C307 C308 C311 121.6(13) . . ?
C309 C308 C311 120.8(13) . . ?
C310 C309 C308 120.3(14) . . ?
C310 C309 H309 119.8 . . ?
C308 C309 H309 119.8 . . ?
C309 C310 C305 121.4(13) . . ?
C309 C310 H310 119.3 . . ?
C305 C310 H310 119.3 . . ?
C315 C311 C312 103.8(12) . . ?
C315 C311 C308 129.8(14) . . ?
C312 C311 C308 126.1(14) . . ?
C315 C311 Fe30 68.8(11) . . ?
C312 C311 Fe30 67.8(11) . . ?
C308 C311 Fe30 130.3(14) . . ?
C313 C312 C311 110.1(14) . . ?
C313 C312 Fe30 71.3(12) . . ?
C311 C312 Fe30 71.0(11) . . ?
C313 C312 H312 125.0 . . ?
C311 C312 H312 125.0 . . ?
Fe30 C312 H312 124.3 . . ?
C312 C313 C314 108.3(14) . . ?
C312 C313 Fe30 68.7(12) . . ?
C314 C313 Fe30 70.0(12) . . ?
C312 C313 H313 125.8 . . ?
C314 C313 H313 125.8 . . ?
Fe30 C313 H313 127.0 . . ?
C313 C314 C315 107.5(14) . . ?
C313 C314 Fe30 70.1(12) . . ?
C315 C314 Fe30 69.5(11) . . ?
C313 C314 H314 126.3 . . ?
C315 C314 H314 126.3 . . ?
Fe30 C314 H314 125.7 . . ?
C314 C315 C311 110.2(13) . . ?
C314 C315 Fe30 70.4(12) . . ?
C311 C315 Fe30 70.4(11) . . ?
C314 C315 H315 124.9 . . ?
C311 C315 H315 124.9 . . ?
Fe30 C315 H315 125.9 . . ?
C300 N300 C304 116.6(13) . . ?
C300 N300 Fe01 129.9(12) . . ?
C304 N300 Fe01 113.5(10) . . ?
N302 N301 C304 113.5(13) . . ?
N301 N302 C305 113.3(12) . . ?
N301 N302 Fe01 117.4(9) . . ?
C305 N302 Fe01 128.2(11) . . ?
N320 C320 C321 123.8(16) . . ?
N320 C320 H320 118.1 . . ?
C321 C320 H320 118.1 . . ?
C320 C321 C322 119.2(16) . . ?
C320 C321 H321 120.4 . . ?
C322 C321 H321 120.4 . . ?
C323 C322 C321 119.4(16) . . ?
C323 C322 H322 120.3 . . ?
C321 C322 H322 120.3 . . ?
C324 C323 C322 118.9(16) . . ?
C324 C323 H323 120.6 . . ?
C322 C323 H323 120.6 . . ?
N321 C324 C323 122.0(16) . . ?
N321 C324 N320 115.2(14) . . ?
C323 C324 N320 122.8(14) . . ?
C326 C325 C330 118.7(13) . . ?
C326 C325 N322 122.4(13) . . ?
C330 C325 N322 118.9(13) . . ?
C327 C326 C325 122.0(14) . . ?
C327 C326 H326 119.0 . . ?
C325 C326 H326 119.0 . . ?
C326 C327 C328 120.1(15) . . ?
C326 C327 H327 119.9 . . ?
C328 C327 H327 119.9 . . ?
C329 C328 C327 117.5(13) . . ?
C329 C328 C331 120.4(15) . . ?
C327 C328 C331 122.0(15) . . ?
C330 C329 C328 123.6(15) . . ?
C330 C329 H329 118.2 . . ?
C328 C329 H329 118.2 . . ?
C329 C330 C325 118.0(14) . . ?
C329 C330 H330 121.0 . . ?
C325 C330 H330 121.0 . . ?
C335 C331 C332 102.6(13) . . ?
C335 C331 C328 126.4(17) . . ?
C332 C331 C328 129.8(17) . . ?
C335 C331 Fe30 66.2(13) . . ?
C332 C331 Fe30 66.9(13) . . ?
C328 C331 Fe30 120.3(16) . . ?
C333 C332 C331 111.5(15) . . ?
C333 C332 Fe30 72.4(14) . . ?
C331 C332 Fe30 73.3(13) . . ?
C333 C332 H332 124.2 . . ?
C331 C332 H332 124.2 . . ?
Fe30 C332 H332 121.6 . . ?
C334 C333 C332 106.1(15) . . ?
C334 C333 Fe30 63.3(14) . . ?
C332 C333 Fe30 68.6(13) . . ?
C334 C333 H333 126.9 . . ?
C332 C333 H333 126.9 . . ?
Fe30 C333 H333 132.7 . . ?
C333 C334 C335 108.5(15) . . ?
C333 C334 Fe30 76.8(15) . . ?
C335 C334 Fe30 73.5(13) . . ?
C333 C334 H334 125.8 . . ?
C335 C334 H334 125.8 . . ?
Fe30 C334 H334 115.9 . . ?
C334 C335 C331 109.9(14) . . ?
C334 C335 Fe30 65.3(12) . . ?
C331 C335 Fe30 73.9(14) . . ?
C334 C335 H335 125.1 . . ?
C331 C335 H335 125.1 . . ?
Fe30 C335 H335 127.2 . . ?
C320 N320 C324 115.9(14) . . ?
C320 N320 Fe03 130.6(13) . . ?
C324 N320 Fe03 113.1(10) . . ?
N322 N321 C324 114.2(14) . . ?
N321 N322 C325 113.5(13) . . ?
N321 N322 Fe03 116.8(10) . . ?
C325 N322 Fe03 128.3(13) . . ?
N400 C400 C401 124.2(16) . . ?
N400 C400 H400 117.9 . . ?
C401 C400 H400 117.9 . . ?
C400 C401 C402 119.9(16) . . ?
C400 C401 H401 120.0 . . ?
C402 C401 H401 120.0 . . ?
C403 C402 C401 117.3(16) . . ?
C403 C402 H402 121.3 . . ?
C401 C402 H402 121.3 . . ?
C402 C403 C404 121.4(16) . . ?
C402 C403 H403 119.3 . . ?
C404 C403 H403 119.3 . . ?
C403 C404 N401 123.5(16) . . ?
C403 C404 N400 121.9(14) . . ?
N401 C404 N400 114.2(14) . . ?
C406 C405 N402 120.6(16) . . ?
C406 C405 C410 116.5(15) . . ?
N402 C405 C410 122.6(15) . . ?
C407 C406 C405 121.1(17) . . ?
C407 C406 H406 119.5 . . ?
C405 C406 H406 119.5 . . ?
C406 C407 C408 122.5(17) . . ?
C406 C407 H407 118.8 . . ?
C408 C407 H407 118.8 . . ?
C409 C408 C407 116.7(15) . . ?
C409 C408 C411 122.6(17) . . ?
C407 C408 C411 120.4(16) . . ?
C408 C409 C410 121.4(17) . . ?
C408 C409 H409 119.3 . . ?
C410 C409 H409 119.3 . . ?
C409 C410 C405 120.9(16) . . ?
C409 C410 H410 119.5 . . ?
C405 C410 H410 119.5 . . ?
C415 C411 C412 101.9(13) . . ?
C415 C411 C408 128.2(18) . . ?
C412 C411 C408 129.8(17) . . ?
C415 C411 Fe40 69.7(12) . . ?
C412 C411 Fe40 65.0(14) . . ?
C408 C411 Fe40 125(2) . . ?
C413 C412 C411 112.0(16) . . ?
C413 C412 Fe40 74.3(15) . . ?
C411 C412 Fe40 73.3(15) . . ?
C413 C412 H412 124.0 . . ?
C411 C412 H412 124.0 . . ?
Fe40 C412 H412 119.9 . . ?
C412 C413 C414 106.1(16) . . ?
C412 C413 Fe40 65.8(14) . . ?
C414 C413 Fe40 67.4(16) . . ?
C412 C413 H413 127.0 . . ?
C414 C413 H413 127.0 . . ?
Fe40 C413 H413 131.3 . . ?
C413 C414 C415 108.2(15) . . ?
C413 C414 Fe40 72.8(16) . . ?
C415 C414 Fe40 72.5(14) . . ?
C413 C414 H414 125.9 . . ?
C415 C414 H414 125.9 . . ?
Fe40 C414 H414 120.6 . . ?
C414 C415 C411 110.9(14) . . ?
C414 C415 Fe40 67.5(15) . . ?
C411 C415 Fe40 70.3(13) . . ?
C414 C415 H415 124.6 . . ?
C411 C415 H415 124.6 . . ?
Fe40 C415 H415 129.4 . . ?
C400 N400 C404 114.6(14) . . ?
C400 N400 Fe03 130.7(13) . . ?
C404 N400 Fe03 114.0(11) . . ?
N402 N401 C404 113.9(14) . . ?
N401 N402 C405 114.8(15) . . ?
N401 N402 Fe03 118.0(11) . . ?
C405 N402 Fe03 126.3(13) . . ?
N420 C420 C421 123.7(18) . . ?
N420 C420 H420 118.1 . . ?
C421 C420 H420 118.1 . . ?
C420 C421 C422 119.3(18) . . ?
C420 C421 H421 120.4 . . ?
C422 C421 H421 120.4 . . ?
C423 C422 C421 119.5(18) . . ?
C423 C422 H422 120.3 . . ?
C421 C422 H422 120.3 . . ?
C422 C423 C424 118.2(18) . . ?
C422 C423 H423 120.9 . . ?
C424 C423 H423 120.9 . . ?
N421 C424 C423 121.1(18) . . ?
N421 C424 N420 114.4(16) . . ?
C423 C424 N420 124.5(16) . . ?
C430 C425 C426 118.6(15) . . ?
C430 C425 N422 120.0(17) . . ?
C426 C425 N422 121.3(16) . . ?
C427 C426 C425 119.8(16) . . ?
C427 C426 H426 120.1 . . ?
C425 C426 H426 120.1 . . ?
C426 C427 C428 122.2(17) . . ?
C426 C427 H427 118.9 . . ?
C428 C427 H427 118.9 . . ?
C429 C428 C427 117.5(15) . . ?
C429 C428 C431 120.5(16) . . ?
C427 C428 C431 122.0(16) . . ?
C430 C429 C428 120.8(16) . . ?
C430 C429 H429 119.6 . . ?
C428 C429 H429 119.6 . . ?
C429 C430 C425 121.0(16) . . ?
C429 C430 H430 119.5 . . ?
C425 C430 H430 119.5 . . ?
C435 C431 C432 104.5(13) . . ?
C435 C431 C428 127.7(17) . . ?
C432 C431 C428 127.8(17) . . ?
C435 C431 Fe40 69.9(14) . . ?
C432 C431 Fe40 68.1(11) . . ?
C428 C431 Fe40 124.3(19) . . ?
C433 C432 C431 109.5(15) . . ?
C433 C432 Fe40 71.2(13) . . ?
C431 C432 Fe40 70.0(12) . . ?
C433 C432 H432 125.2 . . ?
C431 C432 H432 125.2 . . ?
Fe40 C432 H432 125.2 . . ?
C432 C433 C434 107.8(16) . . ?
C432 C433 Fe40 68.7(11) . . ?
C434 C433 Fe40 70.9(15) . . ?
C432 C433 H433 126.1 . . ?
C434 C433 H433 126.1 . . ?
Fe40 C433 H433 125.9 . . ?
C433 C434 C435 109.7(16) . . ?
C433 C434 Fe40 69.5(15) . . ?
C435 C434 Fe40 69.9(15) . . ?
C433 C434 H434 125.2 . . ?
C435 C434 H434 125.2 . . ?
Fe40 C434 H434 127.1 . . ?
C434 C435 C431 108.5(15) . . ?
C434 C435 Fe40 70.6(15) . . ?
C431 C435 Fe40 68.8(14) . . ?
C434 C435 H435 125.8 . . ?
C431 C435 H435 125.8 . . ?
Fe40 C435 H435 126.5 . . ?
C420 N420 C424 114.8(16) . . ?
C420 N420 Fe08 133.0(16) . . ?
C424 N420 Fe08 112.0(13) . . ?
N422 N421 C424 113.7(16) . . ?
N421 N422 C425 111.3(16) . . ?
N421 N422 Fe08 118.0(12) . . ?
C425 N422 Fe08 130.3(14) . . ?
N500 C500 C501 124.8(16) . . ?
N500 C500 H500 117.6 . . ?
C501 C500 H500 117.6 . . ?
C502 C501 C500 119.2(17) . . ?
C502 C501 H501 120.4 . . ?
C500 C501 H501 120.4 . . ?
C503 C502 C501 118.2(16) . . ?
C503 C502 H502 120.9 . . ?
C501 C502 H502 120.9 . . ?
C502 C503 C504 120.3(16) . . ?
C502 C503 H503 119.8 . . ?
C504 C503 H503 119.8 . . ?
N501 C504 C503 122.0(16) . . ?
N501 C504 N500 114.6(14) . . ?
C503 C504 N500 123.3(15) . . ?
C510 C505 C506 116.6(14) . . ?
C510 C505 N502 120.3(15) . . ?
C506 C505 N502 122.9(15) . . ?
C507 C506 C505 120.6(16) . . ?
C507 C506 H506 119.7 . . ?
C505 C506 H506 119.7 . . ?
C506 C507 C508 122.4(16) . . ?
C506 C507 H507 118.8 . . ?
C508 C507 H507 118.8 . . ?
C509 C508 C507 116.4(14) . . ?
C509 C508 C511 121.1(15) . . ?
C507 C508 C511 122.3(15) . . ?
C510 C509 C508 121.5(15) . . ?
C510 C509 H509 119.2 . . ?
C508 C509 H509 119.2 . . ?
C509 C510 C505 122.3(15) . . ?
C509 C510 H510 118.8 . . ?
C505 C510 H510 118.8 . . ?
C512 C511 C515 103.8(13) . . ?
C512 C511 C508 127.0(15) . . ?
C515 C511 C508 128.8(15) . . ?
C512 C511 Fe50 68.6(11) . . ?
C515 C511 Fe50 67.1(11) . . ?
C508 C511 Fe50 122.6(16) . . ?
C513 C512 C511 109.9(14) . . ?
C513 C512 Fe50 70.8(9) . . ?
C511 C512 Fe50 71.1(12) . . ?
C513 C512 H512 125.0 . . ?
C511 C512 H512 125.0 . . ?
Fe50 C512 H512 124.6 . . ?
C512 C513 C514 108.0(14) . . ?
C512 C513 Fe50 69.9(10) . . ?
C514 C513 Fe50 69.3(10) . . ?
C512 C513 H513 126.0 . . ?
C514 C513 H513 126.0 . . ?
Fe50 C513 H513 126.4 . . ?
C515 C514 C513 108.1(14) . . ?
C515 C514 Fe50 69.3(12) . . ?
C513 C514 Fe50 71.2(9) . . ?
C515 C514 H514 126.0 . . ?
C513 C514 H514 126.0 . . ?
Fe50 C514 H514 125.1 . . ?
C514 C515 C511 110.2(14) . . ?
C514 C515 Fe50 71.1(13) . . ?
C511 C515 Fe50 72.3(12) . . ?
C514 C515 H515 124.9 . . ?
C511 C515 H515 124.9 . . ?
Fe50 C515 H515 123.3 . . ?
C500 N500 C504 113.6(14) . . ?
C500 N500 Fe08 133.0(13) . . ?
C504 N500 Fe08 113.4(11) . . ?
N502 N501 C504 113.5(15) . . ?
N501 N502 C505 111.1(14) . . ?
N501 N502 Fe08 117.3(11) . . ?
C505 N502 Fe08 130.5(12) . . ?
N520 C520 C521 122.5(16) . . ?
N520 C520 H520 118.7 . . ?
C521 C520 H520 118.7 . . ?
C522 C521 C520 121.2(17) . . ?
C522 C521 H521 119.4 . . ?
C520 C521 H521 119.4 . . ?
C523 C522 C521 118.3(17) . . ?
C523 C522 H522 120.8 . . ?
C521 C522 H522 120.8 . . ?
C522 C523 C524 119.2(16) . . ?
C522 C523 H523 120.4 . . ?
C524 C523 H523 120.4 . . ?
C523 C524 N521 121.1(16) . . ?
C523 C524 N520 123.9(15) . . ?
N521 C524 N520 114.8(14) . . ?
C526 C525 C530 116.6(13) . . ?
C526 C525 N522 121.8(14) . . ?
C530 C525 N522 121.7(14) . . ?
C527 C526 C525 124.3(14) . . ?
C527 C526 H526 117.9 . . ?
C525 C526 H526 117.9 . . ?
C526 C527 C528 119.3(14) . . ?
C526 C527 H527 120.3 . . ?
C528 C527 H527 120.3 . . ?
C529 C528 C527 116.8(13) . . ?
C529 C528 C531 122.2(14) . . ?
C527 C528 C531 120.6(14) . . ?
C530 C529 C528 123.1(15) . . ?
C530 C529 H529 118.4 . . ?
C528 C529 H529 118.4 . . ?
C529 C530 C525 119.8(15) . . ?
C529 C530 H530 120.1 . . ?
C525 C530 H530 120.1 . . ?
C532 C531 C535 103.3(12) . . ?
C532 C531 C528 127.9(15) . . ?
C535 C531 C528 128.9(15) . . ?
C532 C531 Fe50 67.4(11) . . ?
C535 C531 Fe50 70.7(11) . . ?
C528 C531 Fe50 124.2(15) . . ?
C533 C532 C531 110.8(14) . . ?
C533 C532 Fe50 71.8(12) . . ?
C531 C532 Fe50 70.9(11) . . ?
C533 C532 H532 124.6 . . ?
C531 C532 H532 124.6 . . ?
Fe50 C532 H532 124.3 . . ?
C534 C533 C532 107.0(14) . . ?
C534 C533 Fe50 72.0(11) . . ?
C532 C533 Fe50 67.5(11) . . ?
C534 C533 H533 126.5 . . ?
C532 C533 H533 126.5 . . ?
Fe50 C533 H533 125.5 . . ?
C533 C534 C535 109.5(14) . . ?
C533 C534 Fe50 68.9(11) . . ?
C535 C534 Fe50 69.8(10) . . ?
C533 C534 H534 125.3 . . ?
C535 C534 H534 125.3 . . ?
Fe50 C534 H534 127.6 . . ?
C534 C535 C531 109.4(14) . . ?
C534 C535 Fe50 71.0(10) . . ?
C531 C535 Fe50 68.1(11) . . ?
C534 C535 H535 125.3 . . ?
C531 C535 H535 125.3 . . ?
Fe50 C535 H535 127.2 . . ?
C520 N520 C524 114.8(14) . . ?
C520 N520 Fe04 130.4(14) . . ?
C524 N520 Fe04 114.7(11) . . ?
N522 N521 C524 113.9(14) . . ?
N521 N522 C525 113.6(14) . . ?
N521 N522 Fe04 117.5(10) . . ?
C525 N522 Fe04 128.2(12) . . ?
N600 C600 C601 125.7(16) . . ?
N600 C600 H600 117.2 . . ?
C601 C600 H600 117.2 . . ?
C600 C601 C602 117.7(16) . . ?
C600 C601 H601 121.2 . . ?
C602 C601 H601 121.2 . . ?
C603 C602 C601 119.1(16) . . ?
C603 C602 H602 120.4 . . ?
C601 C602 H602 120.4 . . ?
C602 C603 C604 120.8(16) . . ?
C602 C603 H603 119.6 . . ?
C604 C603 H603 119.6 . . ?
C603 C604 N601 122.8(16) . . ?
C603 C604 N600 122.0(14) . . ?
N601 C604 N600 115.2(14) . . ?
C606 C605 C610 117.8(14) . . ?
C606 C605 N602 120.2(14) . . ?
C610 C605 N602 121.9(14) . . ?
C607 C606 C605 120.6(15) . . ?
C607 C606 H606 119.7 . . ?
C605 C606 H606 119.7 . . ?
C606 C607 C608 121.4(15) . . ?
C606 C607 H607 119.3 . . ?
C608 C607 H607 119.3 . . ?
C609 C608 C607 117.1(14) . . ?
C609 C608 C611 122.9(15) . . ?
C607 C608 C611 120.0(15) . . ?
C610 C609 C608 121.8(15) . . ?
C610 C609 H609 119.1 . . ?
C608 C609 H609 119.1 . . ?
C609 C610 C605 121.3(15) . . ?
C609 C610 H610 119.4 . . ?
C605 C610 H610 119.4 . . ?
C615 C611 C612 104.2(13) . . ?
C615 C611 C608 129.1(15) . . ?
C612 C611 C608 126.4(16) . . ?
C615 C611 Fe60 69.5(13) . . ?
C612 C611 Fe60 67.6(12) . . ?
C608 C611 Fe60 121.2(17) . . ?
C613 C612 C611 109.7(14) . . ?
C613 C612 Fe60 73.9(15) . . ?
C611 C612 Fe60 71.5(13) . . ?
C613 C612 H612 125.1 . . ?
C611 C612 H612 125.1 . . ?
Fe60 C612 H612 121.1 . . ?
C612 C613 C614 108.3(15) . . ?
C612 C613 Fe60 67.1(14) . . ?
C614 C613 Fe60 71.9(15) . . ?
C612 C613 H613 125.8 . . ?
C614 C613 H613 125.8 . . ?
Fe60 C613 H613 126.7 . . ?
C615 C614 C613 107.9(15) . . ?
C615 C614 Fe60 68.0(14) . . ?
C613 C614 Fe60 69.8(14) . . ?
C615 C614 H614 126.0 . . ?
C613 C614 H614 126.0 . . ?
Fe60 C614 H614 127.7 . . ?
C614 C615 C611 109.7(14) . . ?
C614 C615 Fe60 73.4(14) . . ?
C611 C615 Fe60 70.2(13) . . ?
C614 C615 H615 125.2 . . ?
C611 C615 H615 125.2 . . ?
Fe60 C615 H615 122.8 . . ?
C600 N600 C604 114.4(14) . . ?
C600 N600 Fe04 132.5(13) . . ?
C604 N600 Fe04 113.1(11) . . ?
N602 N601 C604 112.6(14) . . ?
N601 N602 C605 110.7(14) . . ?
N601 N602 Fe04 117.8(11) . . ?
C605 N602 Fe04 129.1(13) . . ?
N620 C620 C621 123.1(12) . . ?
N620 C620 H620 118.4 . . ?
C621 C620 H620 118.4 . . ?
C622 C621 C620 120.1(16) . . ?
C622 C621 H621 119.9 . . ?
C620 C621 H621 119.9 . . ?
C623 C622 C621 118.6(16) . . ?
C623 C622 H622 120.7 . . ?
C621 C622 H622 120.7 . . ?
C622 C623 C624 118.9(16) . . ?
C622 C623 H623 120.5 . . ?
C624 C623 H623 120.5 . . ?
N621 C624 C623 122.1(13) . . ?
N621 C624 N620 113.6(10) . . ?
C623 C624 N620 124.2(12) . . ?
C626 C625 C630 116.7(13) . . ?
C626 C625 N622 124.1(14) . . ?
C630 C625 N622 119.2(14) . . ?
C627 C626 C625 120.4(15) . . ?
C627 C626 H626 119.8 . . ?
C625 C626 H626 119.8 . . ?
C626 C627 C628 123.0(16) . . ?
C626 C627 H627 118.5 . . ?
C628 C627 H627 118.5 . . ?
C629 C628 C627 116.3(14) . . ?
C629 C628 C631 121.4(15) . . ?
C627 C628 C631 122.2(15) . . ?
C630 C629 C628 121.1(15) . . ?
C630 C629 H629 119.5 . . ?
C628 C629 H629 119.5 . . ?
C629 C630 C625 122.3(15) . . ?
C629 C630 H630 118.9 . . ?
C625 C630 H630 118.9 . . ?
C632 C631 C635 103.5(13) . . ?
C632 C631 C628 128.4(17) . . ?
C635 C631 C628 127.8(17) . . ?
C632 C631 Fe60 70.4(13) . . ?
C635 C631 Fe60 68.8(14) . . ?
C628 C631 Fe60 129.3(18) . . ?
C633 C632 C631 110.6(15) . . ?
C633 C632 Fe60 73.5(15) . . ?
C631 C632 Fe60 68.6(13) . . ?
C633 C632 H632 124.7 . . ?
C631 C632 H632 124.7 . . ?
Fe60 C632 H632 124.7 . . ?
C634 C633 C632 108.3(16) . . ?
C634 C633 Fe60 69.6(16) . . ?
C632 C633 Fe60 67.9(14) . . ?
C634 C633 H633 125.8 . . ?
C632 C633 H633 125.8 . . ?
Fe60 C633 H633 128.3 . . ?
C633 C634 C635 108.3(16) . . ?
C633 C634 Fe60 72.4(16) . . ?
C635 C634 Fe60 67.3(14) . . ?
C633 C634 H634 125.9 . . ?
C635 C634 H634 125.9 . . ?
Fe60 C634 H634 126.0 . . ?
C634 C635 C631 109.3(15) . . ?
C634 C635 Fe60 72.7(15) . . ?
C631 C635 Fe60 69.6(14) . . ?
C634 C635 H635 125.4 . . ?
C631 C635 H635 125.4 . . ?
Fe60 C635 H635 123.9 . . ?
C620 N620 C624 114.4(9) . . ?
C620 N620 Fe08 132.4(7) . . ?
C624 N620 Fe08 113.2(6) . . ?
N622 N621 C624 115.1(6) . . ?
N621 N622 C625 114.3(7) . . ?
N621 N622 Fe08 114.92(19) . . ?
C625 N622 Fe08 127.9(7) . . ?
S1 N1 S2 126.7 . . ?
O2 S1 O1 122.6 . . ?
O2 S1 N1 116.2 . . ?
O1 S1 N1 110.3 . . ?
O2 S1 C1 102.8 . . ?
O1 S1 C1 101.8 . . ?
N1 S1 C1 98.3 . . ?
F3 C1 F2 119.1 . . ?
F3 C1 F1 111.7 . . ?
F2 C1 F1 110.7 . . ?
F3 C1 S1 105.6 . . ?
F2 C1 S1 105.9 . . ?
F1 C1 S1 102.1 . . ?
O4 S2 O3 128.9 . . ?
O4 S2 N1 112.0 . . ?
O3 S2 N1 105.5 . . ?
O4 S2 C2 110.9 . . ?
O3 S2 C2 96.9 . . ?
N1 S2 C2 97.3 . . ?
F6 C2 F5 118.1 . . ?
F6 C2 F4 117.5 . . ?
F5 C2 F4 111.3 . . ?
F6 C2 S2 104.3 . . ?
F5 C2 S2 101.2 . . ?
F4 C2 S2 101.0 . . ?
S12 N11 S11 117.2 . . ?
O12 S11 O11 127.5 . . ?
O12 S11 N11 112.3 . . ?
O11 S11 N11 105.7 . . ?
O12 S11 C11 103.2 . . ?
O11 S11 C11 106.1 . . ?
N11 S11 C11 97.8 . . ?
F12 C11 F13 120.7 . . ?
F12 C11 F11 111.0 . . ?
F13 C11 F11 107.5 . . ?
F12 C11 S11 106.9 . . ?
F13 C11 S11 101.3 . . ?
F11 C11 S11 108.6 . . ?
O13 S12 O14 123.1 . . ?
O13 S12 N11 105.8 . . ?
O14 S12 N11 108.2 . . ?
O13 S12 C12 105.9 . . ?
O14 S12 C12 107.0 . . ?
N11 S12 C12 105.7 . . ?
F16 C12 F15 112.3 . . ?
F16 C12 F14 107.9 . . ?
F15 C12 F14 104.6 . . ?
F16 C12 S12 110.1 . . ?
F15 C12 S12 112.6 . . ?
F14 C12 S12 109.2 . . ?
S21 N21 S22 119.4 . . ?
O21 S21 O22 127.0 . . ?
O21 S21 N21 111.4 . . ?
O22 S21 N21 102.8 . . ?
O21 S21 C21 107.4 . . ?
O22 S21 C21 101.0 . . ?
N21 S21 C21 104.9 . . ?
F21 C21 F22 111.3 . . ?
F21 C21 F23 107.8 . . ?
F22 C21 F23 111.0 . . ?
F21 C21 S21 108.7 . . ?
F22 C21 S21 107.9 . . ?
F23 C21 S21 110.2 . . ?
O24 S22 O23 120.9 . . ?
O24 S22 N21 102.7 . . ?
O23 S22 N21 114.4 . . ?
O24 S22 C22 105.2 . . ?
O23 S22 C22 107.7 . . ?
N21 S22 C22 104.6 . . ?
F26 C22 F25 106.6 . . ?
F26 C22 F24 109.7 . . ?
F25 C22 F24 102.4 . . ?
F26 C22 S22 115.6 . . ?
F25 C22 S22 115.1 . . ?
F24 C22 S22 106.5 . . ?
S31 N31 S32 121.1 . . ?
O32 S31 O31 126.5 . . ?
O32 S31 N31 117.0 . . ?
O31 S31 N31 103.9 . . ?
O32 S31 C31 102.0 . . ?
O31 S31 C31 103.0 . . ?
N31 S31 C31 100.1 . . ?
F31 C31 F32 116.2 . . ?
F31 C31 F33 113.1 . . ?
F32 C31 F33 97.5 . . ?
F31 C31 S31 110.5 . . ?
F32 C31 S31 110.3 . . ?
F33 C31 S31 108.4 . . ?
O33 S32 O34 119.4 . . ?
O33 S32 N31 115.1 . . ?
O34 S32 N31 107.1 . . ?
O33 S32 C32 105.4 . . ?
O34 S32 C32 104.5 . . ?
N31 S32 C32 103.7 . . ?
F36 C32 F34 110.1 . . ?
F36 C32 F35 114.4 . . ?
F34 C32 F35 109.5 . . ?
F36 C32 S32 107.4 . . ?
F34 C32 S32 108.5 . . ?
F35 C32 S32 106.7 . . ?
S42 N41 S41 114.3 . . ?
O42 S41 O41 128.4 . . ?
O42 S41 N41 105.5 . . ?
O41 S41 N41 116.3 . . ?
O42 S41 C41 100.4 . . ?
O41 S41 C41 99.9 . . ?
N41 S41 C41 101.1 . . ?
F42 C41 F43 105.4 . . ?
F42 C41 F41 120.3 . . ?
F43 C41 F41 112.4 . . ?
F42 C41 S41 106.3 . . ?
F43 C41 S41 113.9 . . ?
F41 C41 S41 98.7 . . ?
O44 S42 O43 124.2 . . ?
O44 S42 N41 100.6 . . ?
O43 S42 N41 115.6 . . ?
O44 S42 C42 112.8 . . ?
O43 S42 C42 98.0 . . ?
N41 S42 C42 104.5 . . ?
F44 C42 F46 100.9 . . ?
F44 C42 F45 130.3 . . ?
F46 C42 F45 114.5 . . ?
F44 C42 S42 106.6 . . ?
F46 C42 S42 111.2 . . ?
F45 C42 S42 92.5 . . ?
S41A N41A S42A 119.2 . . ?
O41A S41A O42A 112.0 . . ?
O41A S41A N41A 112.8 . . ?
O42A S41A N41A 107.1 . . ?
O41A S41A C41A 105.6 . . ?
O42A S41A C41A 91.3 . . ?
N41A S41A C41A 125.9 . . ?
F42A C41A F41A 115.9 . . ?
F42A C41A F43A 116.8 . . ?
F41A C41A F43A 114.0 . . ?
F42A C41A S41A 109.6 . . ?
F41A C41A S41A 100.9 . . ?
F43A C41A S41A 96.1 . . ?
O44A S42A O43A 117.0 . . ?
O44A S42A N41A 105.0 . . ?
O43A S42A N41A 102.7 . . ?
O44A S42A C42A 105.0 . . ?
O43A S42A C42A 102.6 . . ?
N41A S42A C42A 125.5 . . ?
F46A C42A F45A 106.2 . . ?
F46A C42A F44A 111.9 . . ?
F45A C42A F44A 99.9 . . ?
F46A C42A S42A 113.9 . . ?
F45A C42A S42A 116.1 . . ?
F44A C42A S42A 108.1 . . ?
S52 N51 S51 122.3 . . ?
O52 S51 O51 129.4 . . ?
O52 S51 N51 107.4 . . ?
O51 S51 N51 102.9 . . ?
O52 S51 C51 108.9 . . ?
O51 S51 C51 107.1 . . ?
N51 S51 C51 96.0 . . ?
F52 C51 F53 118.3 . . ?
F52 C51 F51 115.2 . . ?
F53 C51 F51 103.6 . . ?
F52 C51 S51 107.8 . . ?
F53 C51 S51 109.0 . . ?
F51 C51 S51 101.6 . . ?
O53 S52 O54 122.7 . . ?
O53 S52 N51 106.8 . . ?
O54 S52 N51 102.1 . . ?
O53 S52 C52 102.0 . . ?
O54 S52 C52 105.7 . . ?
N51 S52 C52 118.9 . . ?
F55 C52 F54 114.9 . . ?
F55 C52 F56 106.1 . . ?
F54 C52 F56 103.5 . . ?
F55 C52 S52 114.0 . . ?
F54 C52 S52 107.5 . . ?
F56 C52 S52 110.4 . . ?
S51A N51A S52A 117.2 . . ?
O52A S51A O51A 116.8 . . ?
O52A S51A N51A 107.9 . . ?
O51A S51A N51A 100.4 . . ?
O52A S51A C51A 114.8 . . ?
O51A S51A C51A 103.1 . . ?
N51A S51A C51A 113.0 . . ?
O52A S51A F56A 84.0 . . ?
O51A S51A F56A 152.5 . . ?
N51A S51A F56A 88.9 . . ?
C51A S51A F56A 49.8 . . ?
F51A C51A F52A 110.9 . . ?
F51A C51A F53A 110.8 . . ?
F52A C51A F53A 104.6 . . ?
F51A C51A F56A 56.4 . . ?
F52A C51A F56A 166.0 . . ?
F53A C51A F56A 86.8 . . ?
F51A C51A S51A 108.6 . . ?
F52A C51A S51A 109.8 . . ?
F53A C51A S51A 112.2 . . ?
F56A C51A S51A 72.3 . . ?
C51A F51A F56A 73.5 . . ?
O53A S52A O54A 121.7 . . ?
O53A S52A N51A 107.5 . . ?
O54A S52A N51A 105.8 . . ?
O53A S52A C52A 110.6 . . ?
O54A S52A C52A 106.6 . . ?
N51A S52A C52A 103.1 . . ?
F54A C52A F55A 120.8 . . ?
F54A C52A F56A 110.3 . . ?
F55A C52A F56A 103.2 . . ?
F54A C52A S52A 105.2 . . ?
F55A C52A S52A 111.0 . . ?
F56A C52A S52A 105.5 . . ?
C52A F56A F51A 147.7 . . ?
C52A F56A C51A 142.7 . . ?
F51A F56A C51A 50.1 . . ?
C52A F56A S51A 118.5 . . ?
F51A F56A S51A 93.3 . . ?
C51A F56A S51A 57.9 . . ?
S62 N61 S61 130.8 . . ?
O61 S61 O62 130.1 . . ?
O61 S61 N61 112.0 . . ?
O62 S61 N61 103.1 . . ?
O61 S61 C61 104.5 . . ?
O62 S61 C61 102.6 . . ?
N61 S61 C61 100.6 . . ?
F62 C61 F63 121.3 . . ?
F62 C61 F61 109.7 . . ?
F63 C61 F61 116.5 . . ?
F62 C61 S61 106.6 . . ?
F63 C61 S61 102.2 . . ?
F61 C61 S61 96.5 . . ?
O64 S62 O63 119.9 . . ?
O64 S62 N61 102.5 . . ?
O63 S62 N61 110.2 . . ?
O64 S62 C62 106.6 . . ?
O63 S62 C62 98.4 . . ?
N61 S62 C62 120.3 . . ?
F64 C62 F66 109.5 . . ?
F64 C62 F65 113.5 . . ?
F66 C62 F65 117.9 . . ?
F64 C62 S62 103.5 . . ?
F66 C62 S62 105.7 . . ?
F65 C62 S62 105.3 . . ?
S61A N61A S62A 116.5 . . ?
O62A S61A O61A 113.0 . . ?
O62A S61A N61A 113.3 . . ?
O61A S61A N61A 103.3 . . ?
O62A S61A C61A 115.5 . . ?
O61A S61A C61A 103.8 . . ?
N61A S61A C61A 106.8 . . ?
F61A C61A F63A 102.7 . . ?
F61A C61A F62A 106.4 . . ?
F63A C61A F62A 106.7 . . ?
F61A C61A S61A 115.9 . . ?
F63A C61A S61A 115.3 . . ?
F62A C61A S61A 109.2 . . ?
O63A S62A O64A 118.8 . . ?
O63A S62A N61A 106.9 . . ?
O64A S62A N61A 110.9 . . ?
O63A S62A C62A 107.7 . . ?
O64A S62A C62A 107.2 . . ?
N61A S62A C62A 104.4 . . ?
F65A C62A F66A 106.4 . . ?
F65A C62A F64A 113.5 . . ?
F66A C62A F64A 101.6 . . ?
F65A C62A S62A 110.5 . . ?
F66A C62A S62A 113.1 . . ?
F64A C62A S62A 111.4 . . ?
S71 N71 S72 121.3 . . ?
O71 S71 O72 123.6 . . ?
O71 S71 N71 113.1 . . ?
O72 S71 N71 107.9 . . ?
O71 S71 C71 97.1 . . ?
O72 S71 C71 109.5 . . ?
N71 S71 C71 103.2 . . ?
F73 C71 F71 106.4 . . ?
F73 C71 F72 122.9 . . ?
F71 C71 F72 111.7 . . ?
F73 C71 S71 111.8 . . ?
F71 C71 S71 117.2 . . ?
F72 C71 S71 86.4 . . ?
O73 S72 O74 124.9 . . ?
O73 S72 N71 103.4 . . ?
O74 S72 N71 106.4 . . ?
O73 S72 C72 108.7 . . ?
O74 S72 C72 103.6 . . ?
N71 S72 C72 109.2 . . ?
F76 C72 F74 112.7 . . ?
F76 C72 F75 109.9 . . ?
F74 C72 F75 104.9 . . ?
F76 C72 S72 108.8 . . ?
F74 C72 S72 109.8 . . ?
F75 C72 S72 110.8 . . ?
S71A N71A S72A 117.1 . . ?
O71A S71A O72A 115.8 . . ?
O71A S71A N71A 100.7 . . ?
O72A S71A N71A 99.8 . . ?
O71A S71A C71A 102.1 . . ?
O72A S71A C71A 103.6 . . ?
N71A S71A C71A 135.7 . . ?
F71A C71A F73A 107.5 . . ?
F71A C71A F72A 97.8 . . ?
F73A C71A F72A 98.9 . . ?
F71A C71A S71A 119.5 . . ?
F73A C71A S71A 123.8 . . ?
F72A C71A S71A 103.1 . . ?
O74A S72A O73A 118.7 . . ?
O74A S72A N71A 105.2 . . ?
O73A S72A N71A 102.4 . . ?
O74A S72A C72A 101.7 . . ?
O73A S72A C72A 106.5 . . ?
N71A S72A C72A 123.6 . . ?
F75A C72A F74A 108.2 . . ?
F75A C72A F76A 105.9 . . ?
F74A C72A F76A 101.6 . . ?
F75A C72A S72A 107.8 . . ?
F74A C72A S72A 116.9 . . ?
F76A C72A S72A 115.8 . . ?
C2M C1M H1M1 109.5 . . ?
C2M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
C2M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
N1M C2M C1M 169(4) . . ?
C4M C3M H3M1 109.5 . . ?
C4M C3M H3M2 109.5 . . ?
H3M1 C3M H3M2 109.5 . . ?
C4M C3M H3M3 109.5 . . ?
H3M1 C3M H3M3 109.5 . . ?
H3M2 C3M H3M3 109.5 . . ?
N3M C4M C3M 171(5) . . ?
C6M C5M H5M1 109.5 . . ?
C6M C5M H5M2 109.5 . . ?
H5M1 C5M H5M2 109.5 . . ?
C6M C5M H5M3 109.5 . . ?
H5M1 C5M H5M3 109.5 . . ?
H5M2 C5M H5M3 109.5 . . ?
N5M C6M C5M 174(5) . . ?
C8M C7M H7M1 109.5 . . ?
C8M C7M H7M2 109.5 . . ?
H7M1 C7M H7M2 109.5 . . ?
C8M C7M H7M3 109.5 . . ?
H7M1 C7M H7M3 109.5 . . ?
H7M2 C7M H7M3 109.5 . . ?
N7M C8M C7M 170(5) . . ?
C10M C9M H9M1 109.5 . . ?
C10M C9M H9M2 109.5 . . ?
H9M1 C9M H9M2 109.5 . . ?
C10M C9M H9M3 109.5 . . ?
H9M1 C9M H9M3 109.5 . . ?
H9M2 C9M H9M3 109.5 . . ?
N9M C10M C9M 173(6) . . ?
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
Fe01 N200 1.933(14) . ?
Fe01 N122 1.934(15) . ?
Fe01 N120 1.936(15) . ?
Fe01 N300 1.963(14) . ?
Fe01 N202 1.971(15) . ?
Fe01 N302 2.008(13) . ?
Fe03 N222 1.905(16) . ?
Fe03 N400 1.918(16) . ?
Fe03 N220 1.924(16) . ?
Fe03 N320 1.934(14) . ?
Fe03 N322 1.964(15) . ?
Fe03 N402 1.968(15) . ?
Fe04 N102 1.914(15) . ?
Fe04 N100 1.914(16) . ?
Fe04 N600 1.924(15) . ?
Fe04 N520 1.934(16) . ?
Fe04 N602 1.941(15) . ?
Fe04 N522 1.994(16) . ?
Fe08 N422 1.886(18) . ?
Fe08 N420 1.910(19) . ?
Fe08 N500 1.916(15) . ?
Fe08 N620 1.924(6) . ?
Fe08 N502 1.952(16) . ?
Fe08 N622 1.959(5) . ?
Fe10 C132 1.96(2) . ?
Fe10 C135 1.98(2) . ?
Fe10 C112 1.98(2) . ?
Fe10 C131 2.02(2) . ?
Fe10 C134 2.03(2) . ?
Fe10 C115 2.03(2) . ?
Fe10 C113 2.03(2) . ?
Fe10 C133 2.03(2) . ?
Fe10 C111 2.08(2) . ?
Fe10 C114 2.08(2) . ?
Fe20 C215 1.96(2) . ?
Fe20 C235 1.97(2) . ?
Fe20 C214 2.01(2) . ?
Fe20 C234 2.01(2) . ?
Fe20 C232 2.01(2) . ?
Fe20 C212 2.02(2) . ?
Fe20 C233 2.02(2) . ?
Fe20 C231 2.02(2) . ?
Fe20 C213 2.03(2) . ?
Fe20 C211 2.036(19) . ?
Fe30 C334 1.90(2) . ?
Fe30 C312 1.98(2) . ?
Fe30 C315 2.00(2) . ?
Fe30 C335 2.00(2) . ?
Fe30 C314 2.02(2) . ?
Fe30 C313 2.02(2) . ?
Fe30 C332 2.02(2) . ?
Fe30 C311 2.025(19) . ?
Fe30 C333 2.07(2) . ?
Fe30 C331 2.11(2) . ?
Fe40 C412 1.94(2) . ?
Fe40 C414 1.98(3) . ?
Fe40 C432 1.981(16) . ?
Fe40 C431 2.01(3) . ?
Fe40 C433 2.01(2) . ?
Fe40 C435 2.02(3) . ?
Fe40 C434 2.03(3) . ?
Fe40 C415 2.04(2) . ?
Fe40 C413 2.05(2) . ?
Fe40 C411 2.05(3) . ?
Fe50 C532 1.96(2) . ?
Fe50 C531 2.00(2) . ?
Fe50 C515 2.00(2) . ?
Fe50 C533 2.01(2) . ?
Fe50 C514 2.02(2) . ?
Fe50 C535 2.04(2) . ?
Fe50 C512 2.04(2) . ?
Fe50 C513 2.049(11) . ?
Fe50 C534 2.050(16) . ?
Fe50 C511 2.07(2) . ?
Fe60 C635 1.98(2) . ?
Fe60 C631 2.00(2) . ?
Fe60 C612 2.00(2) . ?
Fe60 C632 2.02(2) . ?
Fe60 C615 2.04(2) . ?
Fe60 C611 2.05(2) . ?
Fe60 C634 2.05(2) . ?
Fe60 C613 2.08(2) . ?
Fe60 C633 2.09(3) . ?
Fe60 C614 2.11(2) . ?
C100 N100 1.352(14) . ?
C100 C101 1.374(15) . ?
C100 H100 0.9500 . ?
C101 C102 1.382(15) . ?
C101 H101 0.9500 . ?
C102 C103 1.363(15) . ?
C102 H102 0.9500 . ?
C103 C104 1.365(14) . ?
C103 H103 0.9500 . ?
C104 N101 1.372(14) . ?
C104 N100 1.400(14) . ?
C105 C106 1.389(14) . ?
C105 C110 1.408(14) . ?
C105 N102 1.415(14) . ?
C106 C107 1.356(14) . ?
C106 H106 0.9500 . ?
C107 C108 1.396(14) . ?
C107 H107 0.9500 . ?
C108 C109 1.390(15) . ?
C108 C111 1.457(14) . ?
C109 C110 1.368(14) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C115 1.419(15) . ?
C111 C112 1.421(15) . ?
C112 C113 1.361(15) . ?
C112 H112 0.9500 . ?
C113 C114 1.373(16) . ?
C113 H113 0.9500 . ?
C114 C115 1.374(15) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
N101 N102 1.289(13) . ?
C120 N120 1.342(13) . ?
C120 C121 1.376(15) . ?
C120 H120 0.9500 . ?
C121 C122 1.377(15) . ?
C121 H121 0.9500 . ?
C122 C123 1.351(14) . ?
C122 H122 0.9500 . ?
C123 C124 1.378(14) . ?
C123 H123 0.9500 . ?
C124 N121 1.377(14) . ?
C124 N120 1.403(14) . ?
C125 C126 1.394(14) . ?
C125 C130 1.400(14) . ?
C125 N122 1.404(13) . ?
C126 C127 1.366(14) . ?
C126 H126 0.9500 . ?
C127 C128 1.392(14) . ?
C127 H127 0.9500 . ?
C128 C129 1.394(14) . ?
C128 C131 1.450(14) . ?
C129 C130 1.357(14) . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C131 C132 1.398(15) . ?
C131 C135 1.425(15) . ?
C132 C133 1.374(15) . ?
C132 H132 0.9500 . ?
C133 C134 1.370(16) . ?
C133 H133 0.9500 . ?
C134 C135 1.372(15) . ?
C134 H134 0.9500 . ?
C135 H135 0.9500 . ?
N121 N122 1.268(13) . ?
C200 N200 1.353(13) . ?
C200 C201 1.374(15) . ?
C200 H200 0.9500 . ?
C201 C202 1.380(15) . ?
C201 H201 0.9500 . ?
C202 C203 1.369(14) . ?
C202 H202 0.9500 . ?
C203 C204 1.368(14) . ?
C203 H203 0.9500 . ?
C204 N201 1.392(14) . ?
C204 N200 1.408(14) . ?
C205 C206 1.390(13) . ?
C205 C210 1.400(14) . ?
C205 N202 1.417(13) . ?
C206 C207 1.376(13) . ?
C206 H206 0.9500 . ?
C207 C208 1.396(14) . ?
C207 H207 0.9500 . ?
C208 C209 1.390(14) . ?
C208 C211 1.466(14) . ?
C209 C210 1.380(14) . ?
C209 H209 0.9500 . ?
C210 H210 0.9500 . ?
C211 C215 1.417(14) . ?
C211 C212 1.423(15) . ?
C212 C213 1.390(15) . ?
C212 H212 0.9500 . ?
C213 C214 1.369(15) . ?
C213 H213 0.9500 . ?
C214 C215 1.364(15) . ?
C214 H214 0.9500 . ?
C215 H215 0.9500 . ?
N201 N202 1.283(12) . ?
C220 N220 1.341(14) . ?
C220 C221 1.379(15) . ?
C220 H220 0.9500 . ?
C221 C222 1.390(16) . ?
C221 H221 0.9500 . ?
C222 C223 1.358(15) . ?
C222 H222 0.9500 . ?
C223 C224 1.373(15) . ?
C223 H223 0.9500 . ?
C224 N221 1.384(14) . ?
C224 N220 1.393(14) . ?
C225 C226 1.399(14) . ?
C225 C230 1.405(14) . ?
C225 N222 1.411(13) . ?
C226 C227 1.368(14) . ?
C226 H226 0.9500 . ?
C227 C228 1.393(14) . ?
C227 H227 0.9500 . ?
C228 C229 1.393(14) . ?
C228 C231 1.460(14) . ?
C229 C230 1.376(14) . ?
C229 H229 0.9500 . ?
C230 H230 0.9500 . ?
C231 C232 1.412(14) . ?
C231 C235 1.418(14) . ?
C232 C233 1.380(15) . ?
C232 H232 0.9500 . ?
C233 C234 1.380(15) . ?
C233 H233 0.9500 . ?
C234 C235 1.351(15) . ?
C234 H234 0.9500 . ?
C235 H235 0.9500 . ?
N221 N222 1.287(13) . ?
C300 N300 1.355(13) . ?
C300 C301 1.363(15) . ?
C300 H300 0.9500 . ?
C301 C302 1.386(15) . ?
C301 H301 0.9500 . ?
C302 C303 1.364(15) . ?
C302 H302 0.9500 . ?
C303 C304 1.372(14) . ?
C303 H303 0.9500 . ?
C304 N301 1.386(14) . ?
C304 N300 1.394(14) . ?
C305 C306 1.381(14) . ?
C305 C310 1.408(14) . ?
C305 N302 1.415(13) . ?
C306 C307 1.359(14) . ?
C306 H306 0.9500 . ?
C307 C308 1.391(14) . ?
C307 H307 0.9500 . ?
C308 C309 1.398(14) . ?
C308 C311 1.457(14) . ?
C309 C310 1.367(14) . ?
C309 H309 0.9500 . ?
C310 H310 0.9500 . ?
C311 C315 1.407(14) . ?
C311 C312 1.411(14) . ?
C312 C313 1.366(15) . ?
C312 H312 0.9500 . ?
C313 C314 1.375(15) . ?
C313 H313 0.9500 . ?
C314 C315 1.376(15) . ?
C314 H314 0.9500 . ?
C315 H315 0.9500 . ?
N301 N302 1.285(12) . ?
C320 N320 1.346(14) . ?
C320 C321 1.365(15) . ?
C320 H320 0.9500 . ?
C321 C322 1.382(15) . ?
C321 H321 0.9500 . ?
C322 C323 1.376(15) . ?
C322 H322 0.9500 . ?
C323 C324 1.372(15) . ?
C323 H323 0.9500 . ?
C324 N321 1.368(14) . ?
C324 N320 1.390(14) . ?
C325 C326 1.383(14) . ?
C325 C330 1.408(14) . ?
C325 N322 1.408(13) . ?
C326 C327 1.362(14) . ?
C326 H326 0.9500 . ?
C327 C328 1.393(14) . ?
C327 H327 0.9500 . ?
C328 C329 1.381(14) . ?
C328 C331 1.454(14) . ?
C329 C330 1.368(14) . ?
C329 H329 0.9500 . ?
C330 H330 0.9500 . ?
C331 C335 1.406(15) . ?
C331 C332 1.408(15) . ?
C332 C333 1.367(15) . ?
C332 H332 0.9500 . ?
C333 C334 1.362(16) . ?
C333 H333 0.9500 . ?
C334 C335 1.377(15) . ?
C334 H334 0.9500 . ?
C335 H335 0.9500 . ?
N321 N322 1.286(13) . ?
C400 N400 1.344(14) . ?
C400 C401 1.376(15) . ?
C400 H400 0.9500 . ?
C401 C402 1.376(15) . ?
C401 H401 0.9500 . ?
C402 C403 1.354(15) . ?
C402 H402 0.9500 . ?
C403 C404 1.363(15) . ?
C403 H403 0.9500 . ?
C404 N401 1.374(14) . ?
C404 N400 1.403(14) . ?
C405 C406 1.389(15) . ?
C405 N402 1.395(14) . ?
C405 C410 1.406(15) . ?
C406 C407 1.349(15) . ?
C406 H406 0.9500 . ?
C407 C408 1.401(15) . ?
C407 H407 0.9500 . ?
C408 C409 1.374(15) . ?
C408 C411 1.452(15) . ?
C409 C410 1.375(15) . ?
C409 H409 0.9500 . ?
C410 H410 0.9500 . ?
C411 C415 1.398(15) . ?
C411 C412 1.421(16) . ?
C412 C413 1.363(16) . ?
C412 H412 0.9500 . ?
C413 C414 1.370(16) . ?
C413 H413 0.9500 . ?
C414 C415 1.375(16) . ?
C414 H414 0.9500 . ?
C415 H415 0.9500 . ?
N401 N402 1.269(13) . ?
C420 N420 1.350(15) . ?
C420 C421 1.380(16) . ?
C420 H420 0.9500 . ?
C421 C422 1.400(16) . ?
C421 H421 0.9500 . ?
C422 C423 1.364(16) . ?
C422 H422 0.9500 . ?
C423 C424 1.381(15) . ?
C423 H423 0.9500 . ?
C424 N421 1.381(15) . ?
C424 N420 1.397(15) . ?
C425 C430 1.390(15) . ?
C425 C426 1.392(15) . ?
C425 N422 1.417(14) . ?
C426 C427 1.359(15) . ?
C426 H426 0.9500 . ?
C427 C428 1.399(15) . ?
C427 H427 0.9500 . ?
C428 C429 1.385(15) . ?
C428 C431 1.453(15) . ?
C429 C430 1.369(15) . ?
C429 H429 0.9500 . ?
C430 H430 0.9500 . ?
C431 C435 1.421(15) . ?
C431 C432 1.427(15) . ?
C432 C433 1.369(15) . ?
C432 H432 0.9500 . ?
C433 C434 1.370(16) . ?
C433 H433 0.9500 . ?
C434 C435 1.371(16) . ?
C434 H434 0.9500 . ?
C435 H435 0.9500 . ?
N421 N422 1.282(14) . ?
C500 N500 1.358(14) . ?
C500 C501 1.390(15) . ?
C500 H500 0.9500 . ?
C501 C502 1.381(15) . ?
C501 H501 0.9500 . ?
C502 C503 1.374(15) . ?
C502 H502 0.9500 . ?
C503 C504 1.375(15) . ?
C503 H503 0.9500 . ?
C504 N501 1.375(14) . ?
C504 N500 1.405(14) . ?
C505 C510 1.398(14) . ?
C505 C506 1.398(15) . ?
C505 N502 1.410(14) . ?
C506 C507 1.362(14) . ?
C506 H506 0.9500 . ?
C507 C508 1.404(14) . ?
C507 H507 0.9500 . ?
C508 C509 1.383(14) . ?
C508 C511 1.461(14) . ?
C509 C510 1.356(14) . ?
C509 H509 0.9500 . ?
C510 H510 0.9500 . ?
C511 C512 1.412(15) . ?
C511 C515 1.414(15) . ?
C512 C513 1.372(15) . ?
C512 H512 0.9500 . ?
C513 C514 1.376(15) . ?
C513 H513 0.9500 . ?
C514 C515 1.364(15) . ?
C514 H514 0.9500 . ?
C515 H515 0.9500 . ?
N501 N502 1.290(13) . ?
C520 N520 1.350(14) . ?
C520 C521 1.383(15) . ?
C520 H520 0.9500 . ?
C521 C522 1.366(15) . ?
C521 H521 0.9500 . ?
C522 C523 1.363(15) . ?
C522 H522 0.9500 . ?
C523 C524 1.374(15) . ?
C523 H523 0.9500 . ?
C524 N521 1.380(14) . ?
C524 N520 1.398(14) . ?
C525 C526 1.384(14) . ?
C525 C530 1.395(14) . ?
C525 N522 1.406(13) . ?
C526 C527 1.361(14) . ?
C526 H526 0.9500 . ?
C527 C528 1.401(14) . ?
C527 H527 0.9500 . ?
C528 C529 1.394(14) . ?
C528 C531 1.455(14) . ?
C529 C530 1.374(14) . ?
C529 H529 0.9500 . ?
C530 H530 0.9500 . ?
C531 C532 1.411(15) . ?
C531 C535 1.419(15) . ?
C532 C533 1.379(15) . ?
C532 H532 0.9500 . ?
C533 C534 1.358(15) . ?
C533 H533 0.9500 . ?
C534 C535 1.371(15) . ?
C534 H534 0.9500 . ?
C535 H535 0.9500 . ?
N521 N522 1.292(13) . ?
C600 N600 1.348(14) . ?
C600 C601 1.376(15) . ?
C600 H600 0.9500 . ?
C601 C602 1.379(15) . ?
C601 H601 0.9500 . ?
C602 C603 1.359(15) . ?
C602 H602 0.9500 . ?
C603 C604 1.371(14) . ?
C603 H603 0.9500 . ?
C604 N601 1.387(14) . ?
C604 N600 1.396(14) . ?
C605 C606 1.386(14) . ?
C605 C610 1.393(14) . ?
C605 N602 1.412(13) . ?
C606 C607 1.380(14) . ?
C606 H606 0.9500 . ?
C607 C608 1.400(14) . ?
C607 H607 0.9500 . ?
C608 C609 1.381(14) . ?
C608 C611 1.472(14) . ?
C609 C610 1.363(14) . ?
C609 H609 0.9500 . ?
C610 H610 0.9500 . ?
C611 C615 1.409(15) . ?
C611 C612 1.416(15) . ?
C612 C613 1.364(15) . ?
C612 H612 0.9500 . ?
C613 C614 1.376(16) . ?
C613 H613 0.9500 . ?
C614 C615 1.375(15) . ?
C614 H614 0.9500 . ?
C615 H615 0.9500 . ?
N601 N602 1.295(13) . ?
C620 N620 1.348(12) . ?
C620 C621 1.388(15) . ?
C620 H620 0.9500 . ?
C621 C622 1.386(15) . ?
C621 H621 0.9500 . ?
C622 C623 1.362(15) . ?
C622 H622 0.9500 . ?
C623 C624 1.378(14) . ?
C623 H623 0.9500 . ?
C624 N621 1.372(13) . ?
C624 N620 1.399(14) . ?
C625 C626 1.388(14) . ?
C625 C630 1.400(14) . ?
C625 N622 1.419(13) . ?
C626 C627 1.358(14) . ?
C626 H626 0.9500 . ?
C627 C628 1.398(15) . ?
C627 H627 0.9500 . ?
C628 C629 1.384(14) . ?
C628 C631 1.462(14) . ?
C629 C630 1.360(14) . ?
C629 H629 0.9500 . ?
C630 H630 0.9500 . ?
C631 C632 1.406(15) . ?
C631 C635 1.414(15) . ?
C632 C633 1.359(15) . ?
C632 H632 0.9500 . ?
C633 C634 1.352(16) . ?
C633 H633 0.9500 . ?
C634 C635 1.382(15) . ?
C634 H634 0.9500 . ?
C635 H635 0.9500 . ?
N621 N622 1.2834 . ?
N1 S1 1.6279 . ?
N1 S2 1.6520 . ?
S1 O2 1.4263 . ?
S1 O1 1.4448 . ?
S1 C1 1.8349 . ?
C1 F3 1.2973 . ?
C1 F2 1.3224 . ?
C1 F1 1.3267 . ?
S2 O4 1.4351 . ?
S2 O3 1.4369 . ?
S2 C2 1.8373 . ?
C2 F6 1.3099 . ?
C2 F5 1.3217 . ?
C2 F4 1.3395 . ?
N11 S12 1.6386 . ?
N11 S11 1.6588 . ?
S11 O12 1.4368 . ?
S11 O11 1.4405 . ?
S11 C11 1.8407 . ?
C11 F12 1.3198 . ?
C11 F13 1.3465 . ?
C11 F11 1.3522 . ?
S12 O13 1.4486 . ?
S12 O14 1.4489 . ?
S12 C12 1.8391 . ?
C12 F16 1.3455 . ?
C12 F15 1.3638 . ?
C12 F14 1.3681 . ?
N21 S21 1.6314 . ?
N21 S22 1.6347 . ?
S21 O21 1.4187 . ?
S21 O22 1.4508 . ?
S21 C21 1.8294 . ?
C21 F21 1.2944 . ?
C21 F22 1.3096 . ?
C21 F23 1.3254 . ?
S22 O24 1.4199 . ?
S22 O23 1.4447 . ?
S22 C22 1.8305 . ?
C22 F26 1.2851 . ?
C22 F25 1.3034 . ?
C22 F24 1.3300 . ?
N31 S31 1.6207 . ?
N31 S32 1.6313 . ?
S31 O32 1.4209 . ?
S31 O31 1.4249 . ?
S31 C31 1.8378 . ?
C31 F31 1.2784 . ?
C31 F32 1.3081 . ?
C31 F33 1.3231 . ?
S32 O33 1.4216 . ?
S32 O34 1.4480 . ?
S32 C32 1.8269 . ?
C32 F36 1.3216 . ?
C32 F34 1.3229 . ?
C32 F35 1.3324 . ?
N41 S42 1.6117 . ?
N41 S41 1.6344 . ?
S41 O42 1.4264 . ?
S41 O41 1.4394 . ?
S41 C41 1.8422 . ?
C41 F42 1.3210 . ?
C41 F43 1.3416 . ?
C41 F41 1.3769 . ?
S42 O44 1.4196 . ?
S42 O43 1.4550 . ?
S42 C42 1.8331 . ?
C42 F44 1.3191 . ?
C42 F46 1.3271 . ?
C42 F45 1.3345 . ?
N41A S41A 1.6007 . ?
N41A S42A 1.6343 . ?
S41A O41A 1.4361 . ?
S41A O42A 1.4576 . ?
S41A C41A 1.8237 . ?
C41A F42A 1.3064 . ?
C41A F41A 1.3284 . ?
C41A F43A 1.3565 . ?
S42A O44A 1.4253 . ?
S42A O43A 1.4342 . ?
S42A C42A 1.8203 . ?
C42A F46A 1.2999 . ?
C42A F45A 1.3261 . ?
C42A F44A 1.3453 . ?
N51 S52 1.6307 . ?
N51 S51 1.6688 . ?
S51 O52 1.4153 . ?
S51 O51 1.4262 . ?
S51 C51 1.8289 . ?
C51 F52 1.2694 . ?
C51 F53 1.3185 . ?
C51 F51 1.3366 . ?
S52 O53 1.4322 . ?
S52 O54 1.4327 . ?
S52 C52 1.8215 . ?
C52 F55 1.3087 . ?
C52 F54 1.3180 . ?
C52 F56 1.3228 . ?
N51A S51A 1.6455 . ?
N51A S52A 1.6509 . ?
S51A O52A 1.4081 . ?
S51A O51A 1.4452 . ?
S51A C51A 1.8183 . ?
S51A F56A 2.0461 . ?
C51A F51A 1.3121 . ?
C51A F52A 1.3228 . ?
C51A F53A 1.3286 . ?
C51A F56A 1.6397 . ?
F51A F56A 1.4239 . ?
S52A O53A 1.4186 . ?
S52A O54A 1.4293 . ?
S52A C52A 1.8235 . ?
C52A F54A 1.2975 . ?
C52A F55A 1.3034 . ?
C52A F56A 1.3509 . ?
N61 S62 1.6249 . ?
N61 S61 1.6554 . ?
S61 O61 1.4069 . ?
S61 O62 1.4290 . ?
S61 C61 1.8265 . ?
C61 F62 1.2884 . ?
C61 F63 1.3030 . ?
C61 F61 1.3210 . ?
S62 O64 1.4262 . ?
S62 O63 1.4314 . ?
S62 C62 1.8154 . ?
C62 F64 1.2875 . ?
C62 F66 1.3073 . ?
C62 F65 1.3408 . ?
N61A S61A 1.6422 . ?
N61A S62A 1.6512 . ?
S61A O62A 1.4348 . ?
S61A O61A 1.4378 . ?
S61A C61A 1.8265 . ?
C61A F61A 1.3218 . ?
C61A F63A 1.3238 . ?
C61A F62A 1.3503 . ?
S62A O63A 1.4283 . ?
S62A O64A 1.4283 . ?
S62A C62A 1.8325 . ?
C62A F65A 1.3220 . ?
C62A F66A 1.3354 . ?
C62A F64A 1.3389 . ?
N71 S71 1.6543 . ?
N71 S72 1.6611 . ?
S71 O71 1.4253 . ?
S71 O72 1.4315 . ?
S71 C71 1.8295 . ?
C71 F73 1.3005 . ?
C71 F71 1.3085 . ?
C71 F72 1.3373 . ?
S72 O73 1.4238 . ?
S72 O74 1.4356 . ?
S72 C72 1.8262 . ?
C72 F76 1.3109 . ?
C72 F74 1.3188 . ?
C72 F75 1.3204 . ?
N71A S71A 1.6557 . ?
N71A S72A 1.6639 . ?
S71A O71A 1.4412 . ?
S71A O72A 1.4498 . ?
S71A C71A 1.8159 . ?
C71A F71A 1.3161 . ?
C71A F73A 1.3166 . ?
C71A F72A 1.3464 . ?
S72A O74A 1.4300 . ?
S72A O73A 1.4370 . ?
S72A C72A 1.8266 . ?
C72A F75A 1.3374 . ?
C72A F74A 1.3459 . ?
C72A F76A 1.3558 . ?
N1M C2M 1.154(16) . ?
C1M C2M 1.463(17) . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
N3M C4M 1.158(17) . ?
C3M C4M 1.458(17) . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?
N5M C6M 1.152(17) . ?
C5M C6M 1.453(17) . ?
C5M H5M1 0.9800 . ?
C5M H5M2 0.9800 . ?
C5M H5M3 0.9800 . ?
N7M C8M 1.175(17) . ?
C7M C8M 1.466(17) . ?
C7M H7M1 0.9800 . ?
C7M H7M2 0.9800 . ?
C7M H7M3 0.9800 . ?
N9M C10M 1.158(17) . ?
C9M C10M 1.458(17) . ?
C9M H9M1 0.9800 . ?
C9M H9M2 0.9800 . ?
C9M H9M3 0.9800 . ?
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
N100 C100 C101 C102 6(4) . . . . ?
C100 C101 C102 C103 -6(4) . . . . ?
C101 C102 C103 C104 2(3) . . . . ?
C102 C103 C104 N101 -176(2) . . . . ?
C102 C103 C104 N100 1(3) . . . . ?
C110 C105 C106 C107 -2(3) . . . . ?
N102 C105 C106 C107 -179(2) . . . . ?
C105 C106 C107 C108 1(4) . . . . ?
C106 C107 C108 C109 -2(4) . . . . ?
C106 C107 C108 C111 -179(2) . . . . ?
C107 C108 C109 C110 5(3) . . . . ?
C111 C108 C109 C110 -179(2) . . . . ?
C108 C109 C110 C105 -6(4) . . . . ?
C106 C105 C110 C109 4(3) . . . . ?
N102 C105 C110 C109 -179(2) . . . . ?
C109 C108 C111 C115 0(4) . . . . ?
C107 C108 C111 C115 175(2) . . . . ?
C109 C108 C111 C112 -167(2) . . . . ?
C107 C108 C111 C112 9(4) . . . . ?
C109 C108 C111 Fe10 -85(2) . . . . ?
C107 C108 C111 Fe10 91(3) . . . . ?
C115 C111 C112 C113 5(3) . . . . ?
C108 C111 C112 C113 174(2) . . . . ?
Fe10 C111 C112 C113 64(2) . . . . ?
C115 C111 C112 Fe10 -58.2(16) . . . . ?
C108 C111 C112 Fe10 111(2) . . . . ?
C111 C112 C113 C114 -3(3) . . . . ?
Fe10 C112 C113 C114 61(2) . . . . ?
C111 C112 C113 Fe10 -64.1(19) . . . . ?
C112 C113 C114 C115 -1(3) . . . . ?
Fe10 C113 C114 C115 57.4(18) . . . . ?
C112 C113 C114 Fe10 -58(2) . . . . ?
C113 C114 C115 C111 5(3) . . . . ?
Fe10 C114 C115 C111 62.1(17) . . . . ?
C113 C114 C115 Fe10 -57(2) . . . . ?
C112 C111 C115 C114 -6(3) . . . . ?
C108 C111 C115 C114 -175(2) . . . . ?
Fe10 C111 C115 C114 -62.7(18) . . . . ?
C112 C111 C115 Fe10 56.6(16) . . . . ?
C108 C111 C115 Fe10 -112(2) . . . . ?
C101 C100 N100 C104 -3(3) . . . . ?
C101 C100 N100 Fe04 -176.8(17) . . . . ?
C103 C104 N100 C100 -1(3) . . . . ?
N101 C104 N100 C100 176.3(19) . . . . ?
C103 C104 N100 Fe04 174.1(17) . . . . ?
N101 C104 N100 Fe04 -8(2) . . . . ?
C103 C104 N101 N102 -178(2) . . . . ?
N100 C104 N101 N102 5(3) . . . . ?
C104 N101 N102 C105 176.3(18) . . . . ?
C104 N101 N102 Fe04 1(2) . . . . ?
C106 C105 N102 N101 -39(3) . . . . ?
C110 C105 N102 N101 144(2) . . . . ?
C106 C105 N102 Fe04 135.6(18) . . . . ?
C110 C105 N102 Fe04 -41(3) . . . . ?
N120 C120 C121 C122 -1(4) . . . . ?
C120 C121 C122 C123 -4(4) . . . . ?
C121 C122 C123 C124 5(4) . . . . ?
C122 C123 C124 N121 178(2) . . . . ?
C122 C123 C124 N120 -2(4) . . . . ?
C130 C125 C126 C127 2(3) . . . . ?
N122 C125 C126 C127 178.2(17) . . . . ?
C125 C126 C127 C128 0(3) . . . . ?
C126 C127 C128 C129 -2(3) . . . . ?
C126 C127 C128 C131 -177.8(18) . . . . ?
C127 C128 C129 C130 1(3) . . . . ?
C131 C128 C129 C130 177.4(19) . . . . ?
C128 C129 C130 C125 1(3) . . . . ?
C126 C125 C130 C129 -3(3) . . . . ?
N122 C125 C130 C129 -178.4(19) . . . . ?
C127 C128 C131 C132 165(2) . . . . ?
C129 C128 C131 C132 -11(4) . . . . ?
C127 C128 C131 C135 -8(3) . . . . ?
C129 C128 C131 C135 177(2) . . . . ?
C127 C128 C131 Fe10 79(2) . . . . ?
C129 C128 C131 Fe10 -97(2) . . . . ?
C135 C131 C132 C133 -4(2) . . . . ?
C128 C131 C132 C133 -178(2) . . . . ?
Fe10 C131 C132 C133 -62.5(16) . . . . ?
C135 C131 C132 Fe10 58.4(14) . . . . ?
C128 C131 C132 Fe10 -116(2) . . . . ?
C131 C132 C133 C134 4(3) . . . . ?
Fe10 C132 C133 C134 -58.5(17) . . . . ?
C131 C132 C133 Fe10 62.0(16) . . . . ?
C132 C133 C134 C135 -1(3) . . . . ?
Fe10 C133 C134 C135 -57.9(17) . . . . ?
C132 C133 C134 Fe10 56.6(16) . . . . ?
C133 C134 C135 C131 -1(3) . . . . ?
Fe10 C134 C135 C131 -60.8(16) . . . . ?
C133 C134 C135 Fe10 59.5(17) . . . . ?
C132 C131 C135 C134 3(3) . . . . ?
C128 C131 C135 C134 177(2) . . . . ?
Fe10 C131 C135 C134 61.4(17) . . . . ?
C132 C131 C135 Fe10 -58.2(14) . . . . ?
C128 C131 C135 Fe10 116(2) . . . . ?
C121 C120 N120 C124 4(3) . . . . ?
C121 C120 N120 Fe01 174.4(17) . . . . ?
N121 C124 N120 C120 177.8(18) . . . . ?
C123 C124 N120 C120 -3(3) . . . . ?
N121 C124 N120 Fe01 6(2) . . . . ?
C123 C124 N120 Fe01 -175.2(18) . . . . ?
C123 C124 N121 N122 180(2) . . . . ?
N120 C124 N121 N122 -1(3) . . . . ?
C124 N121 N122 C125 179.5(16) . . . . ?
C124 N121 N122 Fe01 -4(2) . . . . ?
C126 C125 N122 N121 50(3) . . . . ?
C130 C125 N122 N121 -134(2) . . . . ?
C126 C125 N122 Fe01 -125.6(16) . . . . ?
C130 C125 N122 Fe01 50(3) . . . . ?
N200 C200 C201 C202 -8(3) . . . . ?
C200 C201 C202 C203 4(3) . . . . ?
C201 C202 C203 C204 -5(3) . . . . ?
C202 C203 C204 N201 179.7(17) . . . . ?
C202 C203 C204 N200 10(3) . . . . ?
C210 C205 C206 C207 0(3) . . . . ?
N202 C205 C206 C207 -177.3(17) . . . . ?
C205 C206 C207 C208 0(3) . . . . ?
C206 C207 C208 C209 -2(3) . . . . ?
C206 C207 C208 C211 -176.9(18) . . . . ?
C207 C208 C209 C210 2(3) . . . . ?
C211 C208 C209 C210 177.2(19) . . . . ?
C208 C209 C210 C205 -1(3) . . . . ?
C206 C205 C210 C209 0(3) . . . . ?
N202 C205 C210 C209 177.7(17) . . . . ?
C209 C208 C211 C215 -21(4) . . . . ?
C207 C208 C211 C215 154(2) . . . . ?
C209 C208 C211 C212 163(2) . . . . ?
C207 C208 C211 C212 -22(3) . . . . ?
C209 C208 C211 Fe20 70(2) . . . . ?
C207 C208 C211 Fe20 -115.7(19) . . . . ?
C215 C211 C212 C213 -2(3) . . . . ?
C208 C211 C212 C213 175(2) . . . . ?
Fe20 C211 C212 C213 -59.6(17) . . . . ?
C215 C211 C212 Fe20 57.6(14) . . . . ?
C208 C211 C212 Fe20 -125(2) . . . . ?
C211 C212 C213 C214 1(3) . . . . ?
Fe20 C212 C213 C214 -58.8(18) . . . . ?
C211 C212 C213 Fe20 59.4(17) . . . . ?
C212 C213 C214 C215 1(3) . . . . ?
Fe20 C213 C214 C215 -57.7(17) . . . . ?
C212 C213 C214 Fe20 58.9(17) . . . . ?
C213 C214 C215 C211 -3(3) . . . . ?
Fe20 C214 C215 C211 -62.2(16) . . . . ?
C213 C214 C215 Fe20 59.7(18) . . . . ?
C212 C211 C215 C214 3(3) . . . . ?
C208 C211 C215 C214 -174(2) . . . . ?
Fe20 C211 C215 C214 62.0(17) . . . . ?
C212 C211 C215 Fe20 -59.2(15) . . . . ?
C208 C211 C215 Fe20 124(2) . . . . ?
C201 C200 N200 C204 11.4(19) . . . . ?
C201 C200 N200 Fe01 -170.7(14) . . . . ?
C203 C204 N200 C200 -13(2) . . . . ?
N201 C204 N200 C200 176.7(12) . . . . ?
C203 C204 N200 Fe01 169.1(14) . . . . ?
N201 C204 N200 Fe01 -1.5(17) . . . . ?
C203 C204 N201 N202 178.5(16) . . . . ?
N200 C204 N201 N202 -11(2) . . . . ?
C204 N201 N202 C205 -174.8(13) . . . . ?
C204 N201 N202 Fe01 18.6(19) . . . . ?
C206 C205 N202 N201 145.0(17) . . . . ?
C210 C205 N202 N201 -33(2) . . . . ?
C206 C205 N202 Fe01 -50(2) . . . . ?
C210 C205 N202 Fe01 132.6(15) . . . . ?
N220 C220 C221 C222 7(4) . . . . ?
C220 C221 C222 C223 -8(4) . . . . ?
C221 C222 C223 C224 7(4) . . . . ?
C222 C223 C224 N221 -180(2) . . . . ?
C222 C223 C224 N220 -5(3) . . . . ?
C230 C225 C226 C227 -2(3) . . . . ?
N222 C225 C226 C227 174.7(18) . . . . ?
C225 C226 C227 C228 -2(3) . . . . ?
C226 C227 C228 C229 4(3) . . . . ?
C226 C227 C228 C231 -175(2) . . . . ?
C227 C228 C229 C230 -2(3) . . . . ?
C231 C228 C229 C230 177(2) . . . . ?
C228 C229 C230 C225 -1(3) . . . . ?
C226 C225 C230 C229 3(3) . . . . ?
N222 C225 C230 C229 -173.2(19) . . . . ?
C227 C228 C231 C232 20(4) . . . . ?
C229 C228 C231 C232 -159(2) . . . . ?
C227 C228 C231 C235 -164(2) . . . . ?
C229 C228 C231 C235 17(4) . . . . ?
C227 C228 C231 Fe20 109(2) . . . . ?
C229 C228 C231 Fe20 -70(2) . . . . ?
C235 C231 C232 C233 -1(3) . . . . ?
C228 C231 C232 C233 176(2) . . . . ?
Fe20 C231 C232 C233 58.7(17) . . . . ?
C235 C231 C232 Fe20 -59.3(14) . . . . ?
C228 C231 C232 Fe20 117(2) . . . . ?
C231 C232 C233 C234 1(3) . . . . ?
Fe20 C232 C233 C234 59.6(16) . . . . ?
C231 C232 C233 Fe20 -58.5(16) . . . . ?
C232 C233 C234 C235 -1(3) . . . . ?
Fe20 C233 C234 C235 58.5(17) . . . . ?
C232 C233 C234 Fe20 -59.7(16) . . . . ?
C233 C234 C235 C231 1(3) . . . . ?
Fe20 C234 C235 C231 60.4(17) . . . . ?
C233 C234 C235 Fe20 -59.6(17) . . . . ?
C232 C231 C235 C234 0(3) . . . . ?
C228 C231 C235 C234 -177(2) . . . . ?
Fe20 C231 C235 C234 -60.7(18) . . . . ?
C232 C231 C235 Fe20 60.6(15) . . . . ?
C228 C231 C235 Fe20 -116(2) . . . . ?
C221 C220 N220 C224 -4(3) . . . . ?
C221 C220 N220 Fe03 178.0(17) . . . . ?
C223 C224 N220 C220 3(2) . . . . ?
N221 C224 N220 C220 178.5(18) . . . . ?
C223 C224 N220 Fe03 -178.6(17) . . . . ?
N221 C224 N220 Fe03 -3.5(16) . . . . ?
C223 C224 N221 N222 -175.0(19) . . . . ?
N220 C224 N221 N222 10(2) . . . . ?
C224 N221 N222 C225 -179.5(15) . . . . ?
C224 N221 N222 Fe03 -12(2) . . . . ?
C226 C225 N222 N221 42(3) . . . . ?
C230 C225 N222 N221 -141.9(19) . . . . ?
C226 C225 N222 Fe03 -123.6(17) . . . . ?
C230 C225 N222 Fe03 53(3) . . . . ?
N300 C300 C301 C302 7(4) . . . . ?
C300 C301 C302 C303 -6(4) . . . . ?
C301 C302 C303 C304 2(4) . . . . ?
C302 C303 C304 N301 -177(2) . . . . ?
C302 C303 C304 N300 1(4) . . . . ?
C310 C305 C306 C307 -5(3) . . . . ?
N302 C305 C306 C307 -176.2(16) . . . . ?
C305 C306 C307 C308 6(3) . . . . ?
C306 C307 C308 C309 -2(3) . . . . ?
C306 C307 C308 C311 179.3(18) . . . . ?
C307 C308 C309 C310 -4(3) . . . . ?
C311 C308 C309 C310 175.3(16) . . . . ?
C308 C309 C310 C305 5(2) . . . . ?
C306 C305 C310 C309 -1(2) . . . . ?
N302 C305 C310 C309 170.6(14) . . . . ?
C307 C308 C311 C315 -164(2) . . . . ?
C309 C308 C311 C315 17(3) . . . . ?
C307 C308 C311 C312 21(3) . . . . ?
C309 C308 C311 C312 -157.7(19) . . . . ?
C307 C308 C311 Fe30 -69(2) . . . . ?
C309 C308 C311 Fe30 111.9(19) . . . . ?
C315 C311 C312 C313 -1(2) . . . . ?
C308 C311 C312 C313 175(2) . . . . ?
Fe30 C311 C312 C313 -60.9(16) . . . . ?
C315 C311 C312 Fe30 59.8(14) . . . . ?
C308 C311 C312 Fe30 -125(2) . . . . ?
C311 C312 C313 C314 2(3) . . . . ?
Fe30 C312 C313 C314 -59.0(17) . . . . ?
C311 C312 C313 Fe30 60.7(16) . . . . ?
C312 C313 C314 C315 -2(3) . . . . ?
Fe30 C313 C314 C315 -59.7(16) . . . . ?
C312 C313 C314 Fe30 58.2(16) . . . . ?
C313 C314 C315 C311 1(3) . . . . ?
Fe30 C314 C315 C311 -59.3(16) . . . . ?
C313 C314 C315 Fe30 60.1(16) . . . . ?
C312 C311 C315 C314 0(2) . . . . ?
C308 C311 C315 C314 -175(2) . . . . ?
Fe30 C311 C315 C314 59.3(16) . . . . ?
C312 C311 C315 Fe30 -59.1(14) . . . . ?
C308 C311 C315 Fe30 125(2) . . . . ?
C301 C300 N300 C304 -3(3) . . . . ?
C301 C300 N300 Fe01 177.9(16) . . . . ?
C303 C304 N300 C300 -1(3) . . . . ?
N301 C304 N300 C300 177.1(18) . . . . ?
C303 C304 N300 Fe01 178.1(18) . . . . ?
N301 C304 N300 Fe01 -4(2) . . . . ?
C303 C304 N301 N302 173(2) . . . . ?
N300 C304 N301 N302 -5(3) . . . . ?
C304 N301 N302 C305 -180.0(16) . . . . ?
C304 N301 N302 Fe01 12(2) . . . . ?
C306 C305 N302 N301 -45(2) . . . . ?
C310 C305 N302 N301 144.6(16) . . . . ?
C306 C305 N302 Fe01 122.4(15) . . . . ?
C310 C305 N302 Fe01 -48(2) . . . . ?
N320 C320 C321 C322 3(4) . . . . ?
C320 C321 C322 C323 -2(4) . . . . ?
C321 C322 C323 C324 0(3) . . . . ?
C322 C323 C324 N321 -178(2) . . . . ?
C322 C323 C324 N320 1(3) . . . . ?
C330 C325 C326 C327 4(3) . . . . ?
N322 C325 C326 C327 -176.0(19) . . . . ?
C325 C326 C327 C328 -3(3) . . . . ?
C326 C327 C328 C329 1(3) . . . . ?
C326 C327 C328 C331 -175(2) . . . . ?
C327 C328 C329 C330 0(4) . . . . ?
C331 C328 C329 C330 176(2) . . . . ?
C328 C329 C330 C325 1(3) . . . . ?
C326 C325 C330 C329 -3(3) . . . . ?
N322 C325 C330 C329 177.0(19) . . . . ?
C329 C328 C331 C335 -31(4) . . . . ?
C327 C328 C331 C335 145(3) . . . . ?
C329 C328 C331 C332 164(3) . . . . ?
C327 C328 C331 C332 -20(4) . . . . ?
C329 C328 C331 Fe30 -112(2) . . . . ?
C327 C328 C331 Fe30 64(3) . . . . ?
C335 C331 C332 C333 6(3) . . . . ?
C328 C331 C332 C333 174(2) . . . . ?
Fe30 C331 C332 C333 63(2) . . . . ?
C335 C331 C332 Fe30 -56.9(17) . . . . ?
C328 C331 C332 Fe30 111(3) . . . . ?
C331 C332 C333 C334 -11(3) . . . . ?
Fe30 C332 C333 C334 52(2) . . . . ?
C331 C332 C333 Fe30 -63.3(19) . . . . ?
C332 C333 C334 C335 12(3) . . . . ?
Fe30 C333 C334 C335 67.3(18) . . . . ?
C332 C333 C334 Fe30 -55(2) . . . . ?
C312 Fe30 C334 C333 163(3) . . . . ?
C315 Fe30 C334 C333 -129.6(13) . . . . ?
C335 Fe30 C334 C333 114.1(18) . . . . ?
C314 Fe30 C334 C333 -87.3(15) . . . . ?
C313 Fe30 C334 C333 -55(3) . . . . ?
C332 Fe30 C334 C333 35.2(12) . . . . ?
C311 Fe30 C334 C333 -170.8(12) . . . . ?
C331 Fe30 C334 C333 78.2(13) . . . . ?
C312 Fe30 C334 C335 48(4) . . . . ?
C315 Fe30 C334 C335 116.3(12) . . . . ?
C314 Fe30 C334 C335 158.7(12) . . . . ?
C313 Fe30 C334 C335 -169.1(17) . . . . ?
C332 Fe30 C334 C335 -78.8(12) . . . . ?
C311 Fe30 C334 C335 75.2(15) . . . . ?
C333 Fe30 C334 C335 -114.1(18) . . . . ?
C331 Fe30 C334 C335 -35.9(10) . . . . ?
C333 C334 C335 C331 -9(3) . . . . ?
Fe30 C334 C335 C331 61(2) . . . . ?
C333 C334 C335 Fe30 -70(2) . . . . ?
C332 C331 C335 C334 2(3) . . . . ?
C328 C331 C335 C334 -167(2) . . . . ?
Fe30 C331 C335 C334 -55.5(18) . . . . ?
C332 C331 C335 Fe30 57.4(17) . . . . ?
C328 C331 C335 Fe30 -111(2) . . . . ?
C321 C320 N320 C324 -2(3) . . . . ?
C321 C320 N320 Fe03 -173.2(18) . . . . ?
N321 C324 N320 C320 178.6(18) . . . . ?
C323 C324 N320 C320 0(3) . . . . ?
N321 C324 N320 Fe03 -8(2) . . . . ?
C323 C324 N320 Fe03 172.8(17) . . . . ?
C323 C324 N321 N322 -170(2) . . . . ?
N320 C324 N321 N322 11(3) . . . . ?
C324 N321 N322 C325 -176.5(17) . . . . ?
C324 N321 N322 Fe03 -9(2) . . . . ?
C326 C325 N322 N321 -141.9(19) . . . . ?
C330 C325 N322 N321 38(3) . . . . ?
C326 C325 N322 Fe03 52(3) . . . . ?
C330 C325 N322 Fe03 -128.2(16) . . . . ?
N400 C400 C401 C402 1(4) . . . . ?
C400 C401 C402 C403 3(4) . . . . ?
C401 C402 C403 C404 -8(4) . . . . ?
C402 C403 C404 N401 -177(2) . . . . ?
C402 C403 C404 N400 10(4) . . . . ?
N402 C405 C406 C407 177(2) . . . . ?
C410 C405 C406 C407 -9(4) . . . . ?
C405 C406 C407 C408 3(4) . . . . ?
C406 C407 C408 C409 0(4) . . . . ?
C406 C407 C408 C411 -174(2) . . . . ?
C407 C408 C409 C410 2(4) . . . . ?
C411 C408 C409 C410 177(2) . . . . ?
C408 C409 C410 C405 -9(4) . . . . ?
C406 C405 C410 C409 11(4) . . . . ?
N402 C405 C410 C409 -175(2) . . . . ?
C409 C408 C411 C415 9(5) . . . . ?
C407 C408 C411 C415 -177(3) . . . . ?
C409 C408 C411 C412 -175(3) . . . . ?
C407 C408 C411 C412 -1(5) . . . . ?
C409 C408 C411 Fe40 100(3) . . . . ?
C407 C408 C411 Fe40 -86(3) . . . . ?
C415 C411 C412 C413 -4(3) . . . . ?
C408 C411 C412 C413 179(3) . . . . ?
Fe40 C411 C412 C413 -65(2) . . . . ?
C415 C411 C412 Fe40 60.7(18) . . . . ?
C408 C411 C412 Fe40 -116(3) . . . . ?
C411 C412 C413 C414 9(4) . . . . ?
Fe40 C412 C413 C414 -55(2) . . . . ?
C411 C412 C413 Fe40 64(2) . . . . ?
C412 C413 C414 C415 -10(4) . . . . ?
Fe40 C413 C414 C415 -64(2) . . . . ?
C412 C413 C414 Fe40 54(2) . . . . ?
C413 C414 C415 C411 8(4) . . . . ?
Fe40 C414 C415 C411 -57(2) . . . . ?
C413 C414 C415 Fe40 65(2) . . . . ?
C412 C411 C415 C414 -2(3) . . . . ?
C408 C411 C415 C414 175(3) . . . . ?
Fe40 C411 C415 C414 55(2) . . . . ?
C412 C411 C415 Fe40 -57.5(19) . . . . ?
C408 C411 C415 Fe40 119(3) . . . . ?
C401 C400 N400 C404 0(4) . . . . ?
C401 C400 N400 Fe03 -169.5(18) . . . . ?
C403 C404 N400 C400 -5(3) . . . . ?
N401 C404 N400 C400 -179(2) . . . . ?
C403 C404 N400 Fe03 165.9(18) . . . . ?
N401 C404 N400 Fe03 -8(3) . . . . ?
C403 C404 N401 N402 -174(2) . . . . ?
N400 C404 N401 N402 0(3) . . . . ?
C404 N401 N402 C405 178(2) . . . . ?
C404 N401 N402 Fe03 8(3) . . . . ?
C406 C405 N402 N401 143(2) . . . . ?
C410 C405 N402 N401 -30(3) . . . . ?
C406 C405 N402 Fe03 -48(3) . . . . ?
C410 C405 N402 Fe03 138.2(19) . . . . ?
N420 C420 C421 C422 1(5) . . . . ?
C420 C421 C422 C423 -1(5) . . . . ?
C421 C422 C423 C424 0(5) . . . . ?
C422 C423 C424 N421 180(3) . . . . ?
C422 C423 C424 N420 1(5) . . . . ?
C430 C425 C426 C427 -1(3) . . . . ?
N422 C425 C426 C427 178.5(19) . . . . ?
C425 C426 C427 C428 0(3) . . . . ?
C426 C427 C428 C429 0(4) . . . . ?
C426 C427 C428 C431 -179(2) . . . . ?
C427 C428 C429 C430 0(4) . . . . ?
C431 C428 C429 C430 178(2) . . . . ?
C428 C429 C430 C425 0(4) . . . . ?
C426 C425 C430 C429 0(3) . . . . ?
N422 C425 C430 C429 -179(2) . . . . ?
C429 C428 C431 C435 9(4) . . . . ?
C427 C428 C431 C435 -173(3) . . . . ?
C429 C428 C431 C432 -169(2) . . . . ?
C427 C428 C431 C432 10(4) . . . . ?
C429 C428 C431 Fe40 -82(3) . . . . ?
C427 C428 C431 Fe40 97(3) . . . . ?
C435 C431 C432 C433 0(3) . . . . ?
C428 C431 C432 C433 178(3) . . . . ?
Fe40 C431 C432 C433 60.4(17) . . . . ?
C435 C431 C432 Fe40 -60.9(18) . . . . ?
C428 C431 C432 Fe40 117(3) . . . . ?
C431 C432 C433 C434 1(3) . . . . ?
Fe40 C432 C433 C434 60(2) . . . . ?
C431 C432 C433 Fe40 -59.7(16) . . . . ?
C432 C433 C434 C435 -1(3) . . . . ?
Fe40 C433 C434 C435 58(2) . . . . ?
C432 C433 C434 Fe40 -59.0(18) . . . . ?
C433 C434 C435 C431 0(4) . . . . ?
Fe40 C434 C435 C431 58(2) . . . . ?
C433 C434 C435 Fe40 -58(2) . . . . ?
C432 C431 C435 C434 0(3) . . . . ?
C428 C431 C435 C434 -178(3) . . . . ?
Fe40 C431 C435 C434 -60(2) . . . . ?
C432 C431 C435 Fe40 59.7(16) . . . . ?
C428 C431 C435 Fe40 -118(3) . . . . ?
C421 C420 N420 C424 0(4) . . . . ?
C421 C420 N420 Fe08 174(2) . . . . ?
N421 C424 N420 C420 180(2) . . . . ?
C423 C424 N420 C420 -1(4) . . . . ?
N421 C424 N420 Fe08 5(3) . . . . ?
C423 C424 N420 Fe08 -177(2) . . . . ?
C423 C424 N421 N422 -178(3) . . . . ?
N420 C424 N421 N422 1(4) . . . . ?
C424 N421 N422 C425 -179(2) . . . . ?
C424 N421 N422 Fe08 -6(3) . . . . ?
C430 C425 N422 N421 -133(2) . . . . ?
C426 C425 N422 N421 48(3) . . . . ?
C430 C425 N422 Fe08 55(3) . . . . ?
C426 C425 N422 Fe08 -124.0(19) . . . . ?
N420 Fe08 N422 N421 7.1(18) . . . . ?
N500 Fe08 N422 N421 -81.2(19) . . . . ?
N620 Fe08 N422 N421 103.3(18) . . . . ?
N622 Fe08 N422 N421 -176.8(17) . . . . ?
N420 Fe08 N422 C425 178(2) . . . . ?
N500 Fe08 N422 C425 90(2) . . . . ?
N620 Fe08 N422 C425 -85.6(19) . . . . ?
N622 Fe08 N422 C425 -6(2) . . . . ?
N500 C500 C501 C502 -7(4) . . . . ?
C500 C501 C502 C503 4(4) . . . . ?
C501 C502 C503 C504 -3(4) . . . . ?
C502 C503 C504 N501 -177(2) . . . . ?
C502 C503 C504 N500 6(4) . . . . ?
C510 C505 C506 C507 -3(3) . . . . ?
N502 C505 C506 C507 -178.2(19) . . . . ?
C505 C506 C507 C508 -1(4) . . . . ?
C506 C507 C508 C509 3(3) . . . . ?
C506 C507 C508 C511 178(2) . . . . ?
C507 C508 C509 C510 -2(3) . . . . ?
C511 C508 C509 C510 -177(2) . . . . ?
C508 C509 C510 C505 -1(3) . . . . ?
C506 C505 C510 C509 3(3) . . . . ?
N502 C505 C510 C509 179.2(18) . . . . ?
C509 C508 C511 C512 -179(2) . . . . ?
C507 C508 C511 C512 6(4) . . . . ?
C509 C508 C511 C515 8(4) . . . . ?
C507 C508 C511 C515 -166(2) . . . . ?
C509 C508 C511 Fe50 94(2) . . . . ?
C507 C508 C511 Fe50 -81(2) . . . . ?
C515 C511 C512 C513 -2(2) . . . . ?
C508 C511 C512 C513 -176.0(19) . . . . ?
Fe50 C511 C512 C513 -60.5(13) . . . . ?
C515 C511 C512 Fe50 58.3(15) . . . . ?
C508 C511 C512 Fe50 -115(2) . . . . ?
C511 C512 C513 C514 2(2) . . . . ?
Fe50 C512 C513 C514 -59.0(11) . . . . ?
C511 C512 C513 Fe50 60.7(15) . . . . ?
C512 C513 C514 C515 0(2) . . . . ?
Fe50 C513 C514 C515 -59.8(15) . . . . ?
C512 C513 C514 Fe50 59.4(11) . . . . ?
C513 C514 C515 C511 -1(3) . . . . ?
Fe50 C514 C515 C511 -62.1(16) . . . . ?
C513 C514 C515 Fe50 61.0(13) . . . . ?
C512 C511 C515 C514 2(3) . . . . ?
C508 C511 C515 C514 176(2) . . . . ?
Fe50 C511 C515 C514 61.3(17) . . . . ?
C512 C511 C515 Fe50 -59.3(15) . . . . ?
C508 C511 C515 Fe50 114(2) . . . . ?
C501 C500 N500 C504 9(3) . . . . ?
C501 C500 N500 Fe08 -171.9(18) . . . . ?
N501 C504 N500 C500 174.9(19) . . . . ?
C503 C504 N500 C500 -8(3) . . . . ?
N501 C504 N500 Fe08 -5(2) . . . . ?
C503 C504 N500 Fe08 172.5(19) . . . . ?
C503 C504 N501 N502 178(2) . . . . ?
N500 C504 N501 N502 -5(3) . . . . ?
C504 N501 N502 C505 -179.0(18) . . . . ?
C504 N501 N502 Fe08 12(3) . . . . ?
C510 C505 N502 N501 146.8(18) . . . . ?
C506 C505 N502 N501 -38(3) . . . . ?
C510 C505 N502 Fe08 -46(3) . . . . ?
C506 C505 N502 Fe08 129.4(18) . . . . ?
N520 C520 C521 C522 1(4) . . . . ?
C520 C521 C522 C523 -1(4) . . . . ?
C521 C522 C523 C524 1(4) . . . . ?
C522 C523 C524 N521 174(2) . . . . ?
C522 C523 C524 N520 0(4) . . . . ?
C530 C525 C526 C527 -4(3) . . . . ?
N522 C525 C526 C527 176.6(19) . . . . ?
C525 C526 C527 C528 3(3) . . . . ?
C526 C527 C528 C529 -1(3) . . . . ?
C526 C527 C528 C531 -173.6(19) . . . . ?
C527 C528 C529 C530 1(3) . . . . ?
C531 C528 C529 C530 173(2) . . . . ?
C528 C529 C530 C525 -2(3) . . . . ?
C526 C525 C530 C529 3(3) . . . . ?
N522 C525 C530 C529 -177.0(19) . . . . ?
C529 C528 C531 C532 164(2) . . . . ?
C527 C528 C531 C532 -24(4) . . . . ?
C529 C528 C531 C535 -17(4) . . . . ?
C527 C528 C531 C535 155(2) . . . . ?
C529 C528 C531 Fe50 -109(2) . . . . ?
C527 C528 C531 Fe50 63(2) . . . . ?
C535 C531 C532 C533 -1(3) . . . . ?
C528 C531 C532 C533 178(2) . . . . ?
Fe50 C531 C532 C533 61.0(16) . . . . ?
C535 C531 C532 Fe50 -62.2(14) . . . . ?
C528 C531 C532 Fe50 117(2) . . . . ?
C531 C532 C533 C534 1(3) . . . . ?
Fe50 C532 C533 C534 61.6(15) . . . . ?
C531 C532 C533 Fe50 -60.4(16) . . . . ?
C532 C533 C534 C535 -1(2) . . . . ?
Fe50 C533 C534 C535 58.1(14) . . . . ?
C532 C533 C534 Fe50 -58.7(15) . . . . ?
C533 C534 C535 C531 0(2) . . . . ?
Fe50 C534 C535 C531 57.3(15) . . . . ?
C533 C534 C535 Fe50 -57.5(15) . . . . ?
C532 C531 C535 C534 1(2) . . . . ?
C528 C531 C535 C534 -178(2) . . . . ?
Fe50 C531 C535 C534 -59.0(14) . . . . ?
C532 C531 C535 Fe50 59.9(14) . . . . ?
C528 C531 C535 Fe50 -119(2) . . . . ?
C521 C520 N520 C524 0(4) . . . . ?
C521 C520 N520 Fe04 -178.1(19) . . . . ?
C523 C524 N520 C520 0(4) . . . . ?
N521 C524 N520 C520 -175(2) . . . . ?
C523 C524 N520 Fe04 178(2) . . . . ?
N521 C524 N520 Fe04 3(3) . . . . ?
C523 C524 N521 N522 -173(2) . . . . ?
N520 C524 N521 N522 1(3) . . . . ?
C524 N521 N522 C525 -176.8(18) . . . . ?
C524 N521 N522 Fe04 -6(2) . . . . ?
C526 C525 N522 N521 -145(2) . . . . ?
C530 C525 N522 N521 36(3) . . . . ?
C526 C525 N522 Fe04 46(3) . . . . ?
C530 C525 N522 Fe04 -134.3(17) . . . . ?
N600 C600 C601 C602 5(3) . . . . ?
C600 C601 C602 C603 0(3) . . . . ?
C601 C602 C603 C604 -5(3) . . . . ?
C602 C603 C604 N601 -178.9(19) . . . . ?
C602 C603 C604 N600 5(3) . . . . ?
C610 C605 C606 C607 0(3) . . . . ?
N602 C605 C606 C607 177(2) . . . . ?
C605 C606 C607 C608 0(4) . . . . ?
C606 C607 C608 C609 0(4) . . . . ?
C606 C607 C608 C611 -180(2) . . . . ?
C607 C608 C609 C610 -1(4) . . . . ?
C611 C608 C609 C610 179(2) . . . . ?
C608 C609 C610 C605 0(4) . . . . ?
C606 C605 C610 C609 0(3) . . . . ?
N602 C605 C610 C609 -177(2) . . . . ?
C609 C608 C611 C615 12(4) . . . . ?
C607 C608 C611 C615 -168(2) . . . . ?
C609 C608 C611 C612 -160(2) . . . . ?
C607 C608 C611 C612 20(4) . . . . ?
C609 C608 C611 Fe60 -76(3) . . . . ?
C607 C608 C611 Fe60 104(2) . . . . ?
C615 C611 C612 C613 4(3) . . . . ?
C608 C611 C612 C613 178(2) . . . . ?
Fe60 C611 C612 C613 64(2) . . . . ?
C615 C611 C612 Fe60 -60.3(17) . . . . ?
C608 C611 C612 Fe60 113(2) . . . . ?
C611 C612 C613 C614 -3(3) . . . . ?
Fe60 C612 C613 C614 60(2) . . . . ?
C611 C612 C613 Fe60 -63.0(18) . . . . ?
C612 C613 C614 C615 0(3) . . . . ?
Fe60 C613 C614 C615 57.4(19) . . . . ?
C612 C613 C614 Fe60 -57(2) . . . . ?
C613 C614 C615 C611 3(3) . . . . ?
Fe60 C614 C615 C611 61.2(19) . . . . ?
C613 C614 C615 Fe60 -59(2) . . . . ?
C612 C611 C615 C614 -4(3) . . . . ?
C608 C611 C615 C614 -177(2) . . . . ?
Fe60 C611 C615 C614 -63.2(19) . . . . ?
C612 C611 C615 Fe60 59.0(17) . . . . ?
C608 C611 C615 Fe60 -114(3) . . . . ?
C601 C600 N600 C604 -5(3) . . . . ?
C601 C600 N600 Fe04 174.2(15) . . . . ?
C603 C604 N600 C600 0(3) . . . . ?
N601 C604 N600 C600 -176.5(17) . . . . ?
C603 C604 N600 Fe04 -179.4(14) . . . . ?
N601 C604 N600 Fe04 4(2) . . . . ?
C603 C604 N601 N602 -171.3(17) . . . . ?
N600 C604 N601 N602 5(3) . . . . ?
C604 N601 N602 C605 -176.1(17) . . . . ?
C604 N601 N602 Fe04 -12(2) . . . . ?
C606 C605 N602 N601 40(3) . . . . ?
C610 C605 N602 N601 -143(2) . . . . ?
C606 C605 N602 Fe04 -121.4(18) . . . . ?
C610 C605 N602 Fe04 56(3) . . . . ?
N620 C620 C621 C622 -7(3) . . . . ?
C620 C621 C622 C623 1(4) . . . . ?
C621 C622 C623 C624 1(4) . . . . ?
C622 C623 C624 N621 -180(2) . . . . ?
C622 C623 C624 N620 3(3) . . . . ?
C630 C625 C626 C627 3(3) . . . . ?
N622 C625 C626 C627 -179.2(18) . . . . ?
C625 C626 C627 C628 -1(4) . . . . ?
C626 C627 C628 C629 0(4) . . . . ?
C626 C627 C628 C631 177(2) . . . . ?
C627 C628 C629 C630 -2(4) . . . . ?
C631 C628 C629 C630 -179(2) . . . . ?
C628 C629 C630 C625 4(3) . . . . ?
C626 C625 C630 C629 -5(3) . . . . ?
N622 C625 C630 C629 177.2(17) . . . . ?
C629 C628 C631 C632 159(3) . . . . ?
C627 C628 C631 C632 -18(4) . . . . ?
C629 C628 C631 C635 -13(4) . . . . ?
C627 C628 C631 C635 170(3) . . . . ?
C629 C628 C631 Fe60 -106(3) . . . . ?
C627 C628 C631 Fe60 78(3) . . . . ?
C635 C631 C632 C633 1(3) . . . . ?
C628 C631 C632 C633 -173(3) . . . . ?
Fe60 C631 C632 C633 62(2) . . . . ?
C635 C631 C632 Fe60 -61.3(18) . . . . ?
C628 C631 C632 Fe60 125(3) . . . . ?
C631 C632 C633 C634 -1(4) . . . . ?
Fe60 C632 C633 C634 58(2) . . . . ?
C631 C632 C633 Fe60 -59(2) . . . . ?
C632 C633 C634 C635 1(4) . . . . ?
Fe60 C633 C634 C635 58(2) . . . . ?
C632 C633 C634 Fe60 -57(2) . . . . ?
C633 C634 C635 C631 -1(4) . . . . ?
Fe60 C634 C635 C631 60(2) . . . . ?
C633 C634 C635 Fe60 -61(2) . . . . ?
C632 C631 C635 C634 0(3) . . . . ?
C628 C631 C635 C634 174(3) . . . . ?
Fe60 C631 C635 C634 -62(2) . . . . ?
C632 C631 C635 Fe60 62.4(18) . . . . ?
C628 C631 C635 Fe60 -124(3) . . . . ?
C621 C620 N620 C624 9(2) . . . . ?
C621 C620 N620 Fe08 -173.0(15) . . . . ?
N621 C624 N620 C620 174.7(11) . . . . ?
C623 C624 N620 C620 -8(2) . . . . ?
N621 C624 N620 Fe08 -3.3(16) . . . . ?
C623 C624 N620 Fe08 174.5(17) . . . . ?
C623 C624 N621 N622 171.5(16) . . . . ?
N620 C624 N621 N622 -10.7(16) . . . . ?
C624 N621 N622 C625 -177.9(12) . . . . ?
C624 N621 N622 Fe08 19.7(8) . . . . ?
C626 C625 N622 N621 -33(2) . . . . ?
C630 C625 N622 N621 145.2(13) . . . . ?
C626 C625 N622 Fe08 127.0(16) . . . . ?
C630 C625 N622 Fe08 -55.1(19) . . . . ?
S2 N1 S1 O2 -16.1 . . . . ?
S2 N1 S1 O1 -161.5 . . . . ?
S2 N1 S1 C1 92.6 . . . . ?
O2 S1 C1 F3 -62.9 . . . . ?
O1 S1 C1 F3 64.9 . . . . ?
N1 S1 C1 F3 177.7 . . . . ?
O2 S1 C1 F2 64.3 . . . . ?
O1 S1 C1 F2 -168.0 . . . . ?
N1 S1 C1 F2 -55.1 . . . . ?
O2 S1 C1 F1 -179.7 . . . . ?
O1 S1 C1 F1 -52.0 . . . . ?
N1 S1 C1 F1 60.8 . . . . ?
S1 N1 S2 O4 -14.2 . . . . ?
S1 N1 S2 O3 -158.8 . . . . ?
S1 N1 S2 C2 101.9 . . . . ?
O4 S2 C2 F6 -58.3 . . . . ?
O3 S2 C2 F6 78.0 . . . . ?
N1 S2 C2 F6 -175.3 . . . . ?
O4 S2 C2 F5 64.8 . . . . ?
O3 S2 C2 F5 -158.9 . . . . ?
N1 S2 C2 F5 -52.2 . . . . ?
O4 S2 C2 F4 179.3 . . . . ?
O3 S2 C2 F4 -44.4 . . . . ?
N1 S2 C2 F4 62.3 . . . . ?
S12 N11 S11 O12 0.3 . . . . ?
S12 N11 S11 O11 143.2 . . . . ?
S12 N11 S11 C11 -107.6 . . . . ?
O12 S11 C11 F12 65.7 . . . . ?
O11 S11 C11 F12 -70.2 . . . . ?
N11 S11 C11 F12 -179.1 . . . . ?
O12 S11 C11 F13 -61.6 . . . . ?
O11 S11 C11 F13 162.6 . . . . ?
N11 S11 C11 F13 53.7 . . . . ?
O12 S11 C11 F11 -174.5 . . . . ?
O11 S11 C11 F11 49.6 . . . . ?
N11 S11 C11 F11 -59.3 . . . . ?
S11 N11 S12 O13 158.4 . . . . ?
S11 N11 S12 O14 24.7 . . . . ?
S11 N11 S12 C12 -89.7 . . . . ?
O13 S12 C12 F16 -56.5 . . . . ?
O14 S12 C12 F16 76.4 . . . . ?
N11 S12 C12 F16 -168.4 . . . . ?
O13 S12 C12 F15 177.4 . . . . ?
O14 S12 C12 F15 -49.7 . . . . ?
N11 S12 C12 F15 65.5 . . . . ?
O13 S12 C12 F14 61.8 . . . . ?
O14 S12 C12 F14 -165.3 . . . . ?
N11 S12 C12 F14 -50.1 . . . . ?
S22 N21 S21 O21 -27.8 . . . . ?
S22 N21 S21 O22 -166.5 . . . . ?
S22 N21 S21 C21 88.2 . . . . ?
O21 S21 C21 F21 50.9 . . . . ?
O22 S21 C21 F21 -174.4 . . . . ?
N21 S21 C21 F21 -67.7 . . . . ?
O21 S21 C21 F22 171.7 . . . . ?
O22 S21 C21 F22 -53.6 . . . . ?
N21 S21 C21 F22 53.0 . . . . ?
O21 S21 C21 F23 -67.0 . . . . ?
O22 S21 C21 F23 67.7 . . . . ?
N21 S21 C21 F23 174.3 . . . . ?
S21 N21 S22 O24 -154.0 . . . . ?
S21 N21 S22 O23 -21.1 . . . . ?
S21 N21 S22 C22 96.4 . . . . ?
O24 S22 C22 F26 61.6 . . . . ?
O23 S22 C22 F26 -68.6 . . . . ?
N21 S22 C22 F26 169.4 . . . . ?
O24 S22 C22 F25 -63.5 . . . . ?
O23 S22 C22 F25 166.3 . . . . ?
N21 S22 C22 F25 44.2 . . . . ?
O24 S22 C22 F24 -176.2 . . . . ?
O23 S22 C22 F24 53.6 . . . . ?
N21 S22 C22 F24 -68.5 . . . . ?
S32 N31 S31 O32 -8.7 . . . . ?
S32 N31 S31 O31 135.9 . . . . ?
S32 N31 S31 C31 -117.9 . . . . ?
O32 S31 C31 F31 54.2 . . . . ?
O31 S31 C31 F31 -78.2 . . . . ?
N31 S31 C31 F31 174.8 . . . . ?
O32 S31 C31 F32 -75.7 . . . . ?
O31 S31 C31 F32 151.9 . . . . ?
N31 S31 C31 F32 44.9 . . . . ?
O32 S31 C31 F33 178.6 . . . . ?
O31 S31 C31 F33 46.2 . . . . ?
N31 S31 C31 F33 -60.8 . . . . ?
S31 N31 S32 O33 19.3 . . . . ?
S31 N31 S32 O34 154.6 . . . . ?
S31 N31 S32 C32 -95.2 . . . . ?
O33 S32 C32 F36 63.2 . . . . ?
O34 S32 C32 F36 -63.5 . . . . ?
N31 S32 C32 F36 -175.5 . . . . ?
O33 S32 C32 F34 -55.8 . . . . ?
O34 S32 C32 F34 177.5 . . . . ?
N31 S32 C32 F34 65.5 . . . . ?
O33 S32 C32 F35 -173.8 . . . . ?
O34 S32 C32 F35 59.5 . . . . ?
N31 S32 C32 F35 -52.5 . . . . ?
S42 N41 S41 O42 141.3 . . . . ?
S42 N41 S41 O41 -7.5 . . . . ?
S42 N41 S41 C41 -114.5 . . . . ?
O42 S41 C41 F42 -71.1 . . . . ?
O41 S41 C41 F42 61.2 . . . . ?
N41 S41 C41 F42 -179.3 . . . . ?
O42 S41 C41 F43 173.3 . . . . ?
O41 S41 C41 F43 -54.4 . . . . ?
N41 S41 C41 F43 65.1 . . . . ?
O42 S41 C41 F41 54.1 . . . . ?
O41 S41 C41 F41 -173.7 . . . . ?
N41 S41 C41 F41 -54.2 . . . . ?
S41 N41 S42 O44 161.2 . . . . ?
S41 N41 S42 O43 24.7 . . . . ?
S41 N41 S42 C42 -81.7 . . . . ?
O44 S42 C42 F44 -66.7 . . . . ?
O43 S42 C42 F44 65.8 . . . . ?
N41 S42 C42 F44 -175.1 . . . . ?
O44 S42 C42 F46 -175.7 . . . . ?
O43 S42 C42 F46 -43.3 . . . . ?
N41 S42 C42 F46 75.9 . . . . ?
O44 S42 C42 F45 66.8 . . . . ?
O43 S42 C42 F45 -160.7 . . . . ?
N41 S42 C42 F45 -41.6 . . . . ?
S42A N41A S41A O41A -106.7 . . . . ?
S42A N41A S41A O42A 17.0 . . . . ?
S42A N41A S41A C41A 121.7 . . . . ?
O41A S41A C41A F42A -65.4 . . . . ?
O42A S41A C41A F42A -178.8 . . . . ?
N41A S41A C41A F42A 68.9 . . . . ?
O41A S41A C41A F41A 171.8 . . . . ?
O42A S41A C41A F41A 58.4 . . . . ?
N41A S41A C41A F41A -53.9 . . . . ?
O41A S41A C41A F43A 55.9 . . . . ?
O42A S41A C41A F43A -57.5 . . . . ?
N41A S41A C41A F43A -169.8 . . . . ?
S41A N41A S42A O44A 129.7 . . . . ?
S41A N41A S42A O43A -107.5 . . . . ?
S41A N41A S42A C42A 8.3 . . . . ?
O44A S42A C42A F46A -60.6 . . . . ?
O43A S42A C42A F46A 176.6 . . . . ?
N41A S42A C42A F46A 60.7 . . . . ?
O44A S42A C42A F45A 175.6 . . . . ?
O43A S42A C42A F45A 52.8 . . . . ?
N41A S42A C42A F45A -63.1 . . . . ?
O44A S42A C42A F44A 64.4 . . . . ?
O43A S42A C42A F44A -58.4 . . . . ?
N41A S42A C42A F44A -174.3 . . . . ?
S52 N51 S51 O52 -23.4 . . . . ?
S52 N51 S51 O51 115.5 . . . . ?
S52 N51 S51 C51 -135.4 . . . . ?
O52 S51 C51 F52 92.0 . . . . ?
O51 S51 C51 F52 -51.8 . . . . ?
N51 S51 C51 F52 -157.3 . . . . ?
O52 S51 C51 F53 -37.6 . . . . ?
O51 S51 C51 F53 178.7 . . . . ?
N51 S51 C51 F53 73.2 . . . . ?
O52 S51 C51 F51 -146.5 . . . . ?
O51 S51 C51 F51 69.7 . . . . ?
N51 S51 C51 F51 -35.7 . . . . ?
S51 N51 S52 O53 -153.5 . . . . ?
S51 N51 S52 O54 -23.6 . . . . ?
S51 N51 S52 C52 92.0 . . . . ?
O53 S52 C52 F55 149.0 . . . . ?
O54 S52 C52 F55 19.7 . . . . ?
N51 S52 C52 F55 -94.0 . . . . ?
O53 S52 C52 F54 -82.4 . . . . ?
O54 S52 C52 F54 148.3 . . . . ?
N51 S52 C52 F54 34.6 . . . . ?
O53 S52 C52 F56 29.8 . . . . ?
O54 S52 C52 F56 -99.5 . . . . ?
N51 S52 C52 F56 146.8 . . . . ?
S52A N51A S51A O52A -58.5 . . . . ?
S52A N51A S51A O51A 178.7 . . . . ?
S52A N51A S51A C51A 69.6 . . . . ?
S52A N51A S51A F56A 24.8 . . . . ?
O52A S51A C51A F51A 13.2 . . . . ?
O51A S51A C51A F51A 141.3 . . . . ?
N51A S51A C51A F51A -111.2 . . . . ?
F56A S51A C51A F51A -43.9 . . . . ?
O52A S51A C51A F52A -108.3 . . . . ?
O51A S51A C51A F52A 19.8 . . . . ?
N51A S51A C51A F52A 127.3 . . . . ?
F56A S51A C51A F52A -165.4 . . . . ?
O52A S51A C51A F53A 135.9 . . . . ?
O51A S51A C51A F53A -96.0 . . . . ?
N51A S51A C51A F53A 11.5 . . . . ?
F56A S51A C51A F53A 78.8 . . . . ?
O52A S51A C51A F56A 57.1 . . . . ?
O51A S51A C51A F56A -174.8 . . . . ?
N51A S51A C51A F56A -67.3 . . . . ?
F52A C51A F51A F56A 173.3 . . . . ?
F53A C51A F51A F56A -71.0 . . . . ?
S51A C51A F51A F56A 52.6 . . . . ?
S51A N51A S52A O53A 88.6 . . . . ?
S51A N51A S52A O54A -140.0 . . . . ?
S51A N51A S52A C52A -28.3 . . . . ?
O53A S52A C52A F54A 16.5 . . . . ?
O54A S52A C52A F54A -117.7 . . . . ?
N51A S52A C52A F54A 131.2 . . . . ?
O53A S52A C52A F55A 148.7 . . . . ?
O54A S52A C52A F55A 14.5 . . . . ?
N51A S52A C52A F55A -96.6 . . . . ?
O53A S52A C52A F56A -100.1 . . . . ?
O54A S52A C52A F56A 125.7 . . . . ?
N51A S52A C52A F56A 14.5 . . . . ?
F54A C52A F56A F51A 78.5 . . . . ?
F55A C52A F56A F51A -51.9 . . . . ?
S52A C52A F56A F51A -168.4 . . . . ?
F54A C52A F56A C51A 173.9 . . . . ?
F55A C52A F56A C51A 43.6 . . . . ?
S52A C52A F56A C51A -73.0 . . . . ?
F54A C52A F56A S51A -112.7 . . . . ?
F55A C52A F56A S51A 116.9 . . . . ?
S52A C52A F56A S51A 0.4 . . . . ?
C51A F51A F56A C52A 128.1 . . . . ?
C51A F51A F56A S51A -42.0 . . . . ?
F51A C51A F56A C52A -136.1 . . . . ?
F52A C51A F56A C52A -163.0 . . . . ?
F53A C51A F56A C52A -18.5 . . . . ?
S51A C51A F56A C52A 96.0 . . . . ?
F52A C51A F56A F51A -26.9 . . . . ?
F53A C51A F56A F51A 117.6 . . . . ?
S51A C51A F56A F51A -127.9 . . . . ?
F51A C51A F56A S51A 127.9 . . . . ?
F52A C51A F56A S51A 101.0 . . . . ?
F53A C51A F56A S51A -114.5 . . . . ?
S62 N61 S61 O61 16.8 . . . . ?
S62 N61 S61 O62 160.5 . . . . ?
S62 N61 S61 C61 -93.7 . . . . ?
O61 S61 C61 F62 61.6 . . . . ?
O62 S61 C61 F62 -76.0 . . . . ?
N61 S61 C61 F62 177.8 . . . . ?
O61 S61 C61 F63 -66.6 . . . . ?
O62 S61 C61 F63 155.7 . . . . ?
N61 S61 C61 F63 49.6 . . . . ?
O61 S61 C61 F61 174.4 . . . . ?
O62 S61 C61 F61 36.7 . . . . ?
N61 S61 C61 F61 -69.4 . . . . ?
S61 N61 S62 O64 -161.3 . . . . ?
S61 N61 S62 O63 -32.5 . . . . ?
S61 N61 S62 C62 80.8 . . . . ?
O64 S62 C62 F64 -64.3 . . . . ?
O63 S62 C62 F64 170.9 . . . . ?
N61 S62 C62 F64 51.5 . . . . ?
O64 S62 C62 F66 50.8 . . . . ?
O63 S62 C62 F66 -74.0 . . . . ?
N61 S62 C62 F66 166.6 . . . . ?
O64 S62 C62 F65 176.3 . . . . ?
O63 S62 C62 F65 51.5 . . . . ?
N61 S62 C62 F65 -67.9 . . . . ?
S62A N61A S61A O62A -124.8 . . . . ?
S62A N61A S61A O61A -2.2 . . . . ?
S62A N61A S61A C61A 106.9 . . . . ?
O62A S61A C61A F61A -69.8 . . . . ?
O61A S61A C61A F61A 166.0 . . . . ?
N61A S61A C61A F61A 57.2 . . . . ?
O62A S61A C61A F63A 50.2 . . . . ?
O61A S61A C61A F63A -74.0 . . . . ?
N61A S61A C61A F63A 177.2 . . . . ?
O62A S61A C61A F62A 170.2 . . . . ?
O61A S61A C61A F62A 46.0 . . . . ?
N61A S61A C61A F62A -62.8 . . . . ?
S61A N61A S62A O63A -165.0 . . . . ?
S61A N61A S62A O64A -34.1 . . . . ?
S61A N61A S62A C62A 81.0 . . . . ?
O63A S62A C62A F65A 71.3 . . . . ?
O64A S62A C62A F65A -57.6 . . . . ?
N61A S62A C62A F65A -175.3 . . . . ?
O63A S62A C62A F66A -47.8 . . . . ?
O64A S62A C62A F66A -176.8 . . . . ?
N61A S62A C62A F66A 65.6 . . . . ?
O63A S62A C62A F64A -161.5 . . . . ?
O64A S62A C62A F64A 69.6 . . . . ?
N61A S62A C62A F64A -48.1 . . . . ?
S72 N71 S71 O71 113.5 . . . . ?
S72 N71 S71 O72 -26.8 . . . . ?
S72 N71 S71 C71 -142.7 . . . . ?
O71 S71 C71 F73 -85.2 . . . . ?
O72 S71 C71 F73 44.2 . . . . ?
N71 S71 C71 F73 158.9 . . . . ?
O71 S71 C71 F71 151.5 . . . . ?
O72 S71 C71 F71 -79.0 . . . . ?
N71 S71 C71 F71 35.7 . . . . ?
O71 S71 C71 F72 38.9 . . . . ?
O72 S71 C71 F72 168.4 . . . . ?
N71 S71 C71 F72 -76.9 . . . . ?
S71 N71 S72 O73 -31.7 . . . . ?
S71 N71 S72 O74 -164.9 . . . . ?
S71 N71 S72 C72 83.8 . . . . ?
O73 S72 C72 F76 39.7 . . . . ?
O74 S72 C72 F76 174.4 . . . . ?
N71 S72 C72 F76 -72.4 . . . . ?
O73 S72 C72 F74 163.5 . . . . ?
O74 S72 C72 F74 -61.8 . . . . ?
N71 S72 C72 F74 51.3 . . . . ?
O73 S72 C72 F75 -81.2 . . . . ?
O74 S72 C72 F75 53.5 . . . . ?
N71 S72 C72 F75 166.7 . . . . ?
S72A N71A S71A O71A -75.0 . . . . ?
S72A N71A S71A O72A 43.9 . . . . ?
S72A N71A S71A C71A 165.1 . . . . ?
O71A S71A C71A F71A -39.6 . . . . ?
O72A S71A C71A F71A -160.3 . . . . ?
N71A S71A C71A F71A 79.8 . . . . ?
O71A S71A C71A F73A 177.7 . . . . ?
O72A S71A C71A F73A 57.0 . . . . ?
N71A S71A C71A F73A -62.9 . . . . ?
O71A S71A C71A F72A 67.4 . . . . ?
O72A S71A C71A F72A -53.3 . . . . ?
N71A S71A C71A F72A -173.2 . . . . ?
S71A N71A S72A O74A -97.9 . . . . ?
S71A N71A S72A O73A 26.8 . . . . ?
S71A N71A S72A C72A 146.5 . . . . ?
O74A S72A C72A F75A -142.7 . . . . ?
O73A S72A C72A F75A 92.4 . . . . ?
N71A S72A C72A F75A -25.4 . . . . ?
O74A S72A C72A F74A -20.7 . . . . ?
O73A S72A C72A F74A -145.6 . . . . ?
N71A S72A C72A F74A 96.6 . . . . ?
O74A S72A C72A F76A 98.9 . . . . ?
O73A S72A C72A F76A -26.0 . . . . ?
N71A S72A C72A F76A -143.8 . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 0.000 0.500 1472 428 ' '
2 0.000 0.500 0.000 1472 428 ' '
