#------------------------------------------------------------------------------
#$Date: 2021-06-04 04:05:27 +0300 (Fri, 04 Jun 2021) $
#$Revision: 265765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/31/1563136.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_1563136
loop_
_publ_author_name
'DELLA SALA, PAOLO'
'Del Regno, Rocco'
'Di Marino, Luca'
'Calabrese, Carmela'
'Palo, Carmine'
'Talotta, Carmen'
'Geremia, Silvano'
'Hickey, Neal'
'Capobianco, Amedeo'
'Neri, Placido'
'Gaeta, Carmine'
_publ_section_title
;
 An Intramolecularly Self-Templated Synthesis of Macrocycles: The
 Self-Filling Effects on the Formation of Prismarenes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02199K
_journal_year                    2021
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C90  H96  O12, 1.775(C H2 Cl2)'
_chemical_formula_sum            'C91.775 H99.55 Cl3.55 O12'
_chemical_formula_weight         1520.41
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-07-31T16:06:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-09-21 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                96.66(3)
_cell_angle_beta                 90.16(3)
_cell_angle_gamma                95.39(3)
_cell_formula_units_Z            4
_cell_length_a                   19.350(4)
_cell_length_b                   19.423(4)
_cell_length_c                   21.727(4)
_cell_measurement_reflns_used    37202
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      0.929
_cell_measurement_wavelength     0.7
_cell_volume                     8074(3)
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       'Area Detector'
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            88777
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        24.32
_diffrn_reflns_theta_max         24.32
_diffrn_reflns_theta_min         0.929
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3226
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane/dichloromethane'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1861
_refine_ls_number_reflns         25663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1124P)²+4.2710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2133
_reflns_Friedel_coverage         0
_reflns_number_gt                17092
_reflns_number_total             25663
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02199k2.cif
_cod_data_source_block           platon_sq
_cod_database_code               1563136
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.996
_shelx_shelxl_version_number     2018/3
_platon_squeeze_void_probe_radius 1.2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C101 C 0.7416(2) 0.83212(17) 0.30228(16) 0.0571(9) Uani 1 1 d . . . . .
C102 C 0.76698(19) 0.82857(16) 0.24266(15) 0.0529(8) Uani 1 1 d . . . . .
C103 C 0.7210(2) 0.82115(17) 0.19114(16) 0.0559(8) Uani 1 1 d . . . . .
H103 H 0.739187 0.818482 0.150446 0.067 Uiso 1 1 calc R U . . .
C104 C 0.6518(2) 0.81783(16) 0.19902(15) 0.0542(8) Uani 1 1 d . . . . .
H104 H 0.622232 0.81281 0.163492 0.065 Uiso 1 1 calc R U . . .
C105 C 0.54898(19) 0.81934(15) 0.26709(15) 0.0519(8) Uani 1 1 d . . . . .
C106 C 0.5236(2) 0.83042(17) 0.32711(16) 0.0567(8) Uani 1 1 d . . . . .
C107 C 0.5698(2) 0.84156(18) 0.37835(16) 0.0625(9) Uani 1 1 d . . . . .
H107 H 0.552077 0.849864 0.418992 0.075 Uiso 1 1 calc R U . . .
C108 C 0.6389(2) 0.84059(18) 0.37040(16) 0.0603(9) Uani 1 1 d . . . . .
H108 H 0.668473 0.846823 0.405966 0.072 Uiso 1 1 calc R U . . .
C109 C 0.6689(2) 0.83062(16) 0.31102(16) 0.0552(8) Uani 1 1 d . . . . .
C110 C 0.62146(19) 0.82158(15) 0.25886(15) 0.0516(8) Uani 1 1 d . . . . .
C111 C 0.7926(2) 0.84329(19) 0.35662(16) 0.0628(9) Uani 1 1 d . . . . .
H11A H 0.840027 0.842821 0.339662 0.075 Uiso 1 1 calc R U . . .
H11B H 0.788857 0.890527 0.378209 0.075 Uiso 1 1 calc R U . . .
C112 C 0.8657(2) 0.8508(2) 0.17767(17) 0.0638(9) Uani 1 1 d . . . . .
H11C H 0.842244 0.889797 0.164188 0.077 Uiso 1 1 calc R U . . .
H11D H 0.859293 0.810749 0.14495 0.077 Uiso 1 1 calc R U . . .
C113 C 0.4256(2) 0.8514(2) 0.3928(2) 0.0805(12) Uani 1 1 d . . . . .
H11E H 0.448929 0.897093 0.41006 0.097 Uiso 1 1 calc R U . . .
H11F H 0.432578 0.817102 0.422067 0.097 Uiso 1 1 calc R U . . .
C114 C 0.9420(2) 0.8725(2) 0.1897(2) 0.0741(11) Uani 1 1 d . . . . .
H11G H 0.947433 0.911719 0.222579 0.111 Uiso 1 1 calc R U . . .
H11H H 0.96344 0.886497 0.151741 0.111 Uiso 1 1 calc R U . . .
H11I H 0.964494 0.833262 0.20263 0.111 Uiso 1 1 calc R U . . .
C115 C 0.3497(2) 0.8566(3) 0.3831(2) 0.0981(16) Uani 1 1 d . . . . .
H11J H 0.343548 0.893616 0.357061 0.147 Uiso 1 1 calc R U . . .
H11K H 0.327851 0.867444 0.423237 0.147 Uiso 1 1 calc R U . . .
H11L H 0.328018 0.812189 0.362584 0.147 Uiso 1 1 calc R U . . .
C116 C 0.25023(18) 0.69055(16) 0.26238(15) 0.0517(8) Uani 1 1 d . . . . .
C117 C 0.26230(19) 0.67974(17) 0.32351(15) 0.0542(8) Uani 1 1 d . . . . .
C118 C 0.2075(2) 0.67986(19) 0.36627(16) 0.0617(9) Uani 1 1 d . . . . .
H118 H 0.217119 0.675737 0.408523 0.074 Uiso 1 1 calc R U . . .
C119 C 0.1419(2) 0.68570(18) 0.34830(16) 0.0585(9) Uani 1 1 d . . . . .
H119 H 0.106224 0.685599 0.378251 0.07 Uiso 1 1 calc R U . . .
C120 C 0.05522(19) 0.69324(16) 0.26593(15) 0.0519(8) Uani 1 1 d . . . . .
C121 C 0.04266(18) 0.70244(16) 0.20505(15) 0.0514(8) Uani 1 1 d . . . . .
C122 C 0.09779(19) 0.71396(18) 0.16428(16) 0.0566(8) Uani 1 1 d . . . . .
H122 H 0.088154 0.723411 0.123356 0.068 Uiso 1 1 calc R U . . .
C123 C 0.16463(19) 0.71176(17) 0.18270(15) 0.0534(8) Uani 1 1 d . . . . .
H123 H 0.201014 0.719701 0.154364 0.064 Uiso 1 1 calc R U . . .
C124 C 0.18118(18) 0.69778(16) 0.24357(14) 0.0512(8) Uani 1 1 d . . . . .
C125 C 0.12458(18) 0.69199(16) 0.28596(14) 0.0504(8) Uani 1 1 d . . . . .
C126 C 0.31186(18) 0.69808(18) 0.21981(15) 0.0548(8) Uani 1 1 d . . . . .
H12A H 0.353929 0.691014 0.243441 0.066 Uiso 1 1 calc R U . . .
H12B H 0.317094 0.746766 0.209908 0.066 Uiso 1 1 calc R U . . .
C127 C 0.3430(2) 0.6645(2) 0.40417(17) 0.0762(11) Uani 1 1 d . . . . .
H12C H 0.31505 0.623519 0.417363 0.091 Uiso 1 1 calc R U . . .
H12D H 0.331065 0.70663 0.430591 0.091 Uiso 1 1 calc R U . . .
C128 C -0.0448(2) 0.6814(2) 0.12383(17) 0.0701(10) Uani 1 1 d . . . . .
H12E H -0.017608 0.643775 0.105158 0.084 Uiso 1 1 calc R U . . .
H12F H -0.036623 0.721869 0.100117 0.084 Uiso 1 1 calc R U . . .
C129 C 0.4175(2) 0.6565(3) 0.4101(2) 0.0941(15) Uani 1 1 d . . . . .
H12G H 0.42724 0.610829 0.389588 0.141 Uiso 1 1 calc R U . . .
H12H H 0.430591 0.660251 0.454012 0.141 Uiso 1 1 calc R U . . .
H12I H 0.444439 0.693156 0.390468 0.141 Uiso 1 1 calc R U . . .
C130 C -0.1208(2) 0.6567(3) 0.12381(19) 0.0799(12) Uani 1 1 d . . . . .
H13A H -0.127145 0.612387 0.141502 0.12 Uiso 1 1 calc R U . . .
H13B H -0.139045 0.650152 0.08119 0.12 Uiso 1 1 calc R U . . .
H13C H -0.145816 0.691436 0.148724 0.12 Uiso 1 1 calc R U . . .
C201 C 0.50248(17) 0.74852(15) 0.16330(14) 0.0475(7) Uani 1 1 d . . . . .
C202 C 0.50738(18) 0.76055(16) 0.10228(15) 0.0512(8) Uani 1 1 d . . . . .
C203 C 0.50945(18) 0.70588(16) 0.05442(14) 0.0505(8) Uani 1 1 d . . . . .
H203 H 0.513184 0.715726 0.012676 0.061 Uiso 1 1 calc R U . . .
C204 C 0.50614(17) 0.63872(15) 0.06736(14) 0.0471(7) Uani 1 1 d . . . . .
H204 H 0.507896 0.602418 0.034252 0.056 Uiso 1 1 calc R U . . .
C205 C 0.49541(17) 0.55132(15) 0.14325(14) 0.0470(7) Uani 1 1 d . . . . .
C206 C 0.48642(18) 0.53913(16) 0.20396(14) 0.0507(8) Uani 1 1 d . . . . .
C207 C 0.48365(19) 0.59472(16) 0.25139(14) 0.0541(8) Uani 1 1 d . . . . .
H207 H 0.477513 0.58517 0.293031 0.065 Uiso 1 1 calc R U . . .
C208 C 0.48960(18) 0.66155(16) 0.23852(14) 0.0501(8) Uani 1 1 d . . . . .
H208 H 0.488161 0.69808 0.271465 0.06 Uiso 1 1 calc R U . . .
C209 C 0.49785(16) 0.67811(15) 0.17756(14) 0.0448(7) Uani 1 1 d . . . . .
C210 C 0.50019(16) 0.62157(15) 0.12860(14) 0.0439(7) Uani 1 1 d . . . . .
C211 C 0.49747(19) 0.80933(16) 0.21327(15) 0.0524(8) Uani 1 1 d . . . . .
H21A H 0.501714 0.85253 0.192905 0.063 Uiso 1 1 calc R U . . .
H21B H 0.45026 0.804704 0.230671 0.063 Uiso 1 1 calc R U . . .
C212 C 0.5067(2) 0.84310(18) 0.02772(17) 0.0645(10) Uani 1 1 d . . . . .
H21C H 0.465381 0.816002 0.007179 0.077 Uiso 1 1 calc R U . . .
H21D H 0.54847 0.829836 0.004762 0.077 Uiso 1 1 calc R U . . .
C213 C 0.5052(4) 0.4543(2) 0.2718(2) 0.1067(19) Uani 1 1 d . . . . .
H21E H 0.48103 0.477372 0.307417 0.128 Uiso 1 1 calc R U . . .
H21F H 0.555031 0.471291 0.275187 0.128 Uiso 1 1 calc R U . . .
C214 C 0.5007(3) 0.9198(2) 0.0285(2) 0.0799(12) Uani 1 1 d . . . . .
H21I H 0.459187 0.932319 0.051238 0.12 Uiso 1 1 calc R U . . .
H21L H 0.49714 0.931131 -0.01417 0.12 Uiso 1 1 calc R U . . .
H21M H 0.541928 0.946091 0.0488 0.12 Uiso 1 1 calc R U . . .
C215 C 0.4967(3) 0.3778(2) 0.27296(18) 0.0942(16) Uani 1 1 d . . . . .
H21N H 0.447295 0.361155 0.269363 0.141 Uiso 1 1 calc R U . . .
H21G H 0.515545 0.366472 0.312075 0.141 Uiso 1 1 calc R U . . .
H21H H 0.521675 0.355233 0.238224 0.141 Uiso 1 1 calc R U . . .
C216 C -0.01373(18) 0.62721(17) 0.34839(15) 0.0533(8) Uani 1 1 d . . . . .
C217 C -0.0191(2) 0.64015(18) 0.41180(16) 0.0581(9) Uani 1 1 d . . . . .
C218 C -0.0274(2) 0.58521(18) 0.44885(16) 0.0586(9) Uani 1 1 d . . . . .
H218 H -0.031313 0.595242 0.49248 0.07 Uiso 1 1 calc R U . . .
C219 C -0.02992(19) 0.51753(18) 0.42263(15) 0.0551(8) Uani 1 1 d . . . . .
H219 H -0.033763 0.48132 0.448653 0.066 Uiso 1 1 calc R U . . .
C220 C -0.03164(19) 0.42977(17) 0.32974(15) 0.0538(8) Uani 1 1 d . . . . .
C221 C -0.0337(2) 0.41744(17) 0.26592(15) 0.0577(9) Uani 1 1 d . . . . .
C222 C -0.0283(2) 0.47280(18) 0.22893(16) 0.0617(9) Uani 1 1 d . . . . .
H222 H -0.029944 0.462987 0.185053 0.074 Uiso 1 1 calc R U . . .
C223 C -0.0208(2) 0.54003(18) 0.25551(15) 0.0574(8) Uani 1 1 d . . . . .
H223 H -0.016297 0.576562 0.229848 0.069 Uiso 1 1 calc R U . . .
C224 C -0.01959(18) 0.55659(17) 0.32061(15) 0.0529(8) Uani 1 1 d . . . . .
C225 C -0.02696(18) 0.50021(17) 0.35815(15) 0.0529(8) Uani 1 1 d . . . . .
C226 C -0.00590(19) 0.68766(18) 0.30974(16) 0.0565(8) Uani 1 1 d . . . . .
H22A H -0.003288 0.731218 0.338585 0.068 Uiso 1 1 calc R U . . .
H22B H -0.048965 0.685978 0.284682 0.068 Uiso 1 1 calc R U . . .
C227 C -0.0308(2) 0.7261(2) 0.49832(16) 0.0653(9) Uani 1 1 d . . . . .
H22C H 0.004987 0.710595 0.524927 0.078 Uiso 1 1 calc R U . . .
H22D H -0.076404 0.702526 0.507967 0.078 Uiso 1 1 calc R U . . .
C228 C -0.0081(3) 0.3300(2) 0.1852(2) 0.1003(17) Uani 1 1 d . . . . .
H22E H 0.039753 0.353167 0.189021 0.12 Uiso 1 1 calc R U . . .
H22F H -0.030968 0.346113 0.149419 0.12 Uiso 1 1 calc R U . . .
C229 C -0.0321(2) 0.8035(2) 0.51050(17) 0.0709(11) Uani 1 1 d . . . . .
H22G H 0.011652 0.826426 0.497193 0.106 Uiso 1 1 calc R U . . .
H22H H -0.038055 0.816831 0.55493 0.106 Uiso 1 1 calc R U . . .
H22I H -0.070838 0.817744 0.487356 0.106 Uiso 1 1 calc R U . . .
C230 C -0.0052(3) 0.25581(19) 0.17393(18) 0.0758(12) Uani 1 1 d . . . . .
H23A H 0.031921 0.242151 0.199366 0.114 Uiso 1 1 calc R U . . .
H23B H 0.004035 0.242695 0.130026 0.114 Uiso 1 1 calc R U . . .
H23C H -0.04974 0.232081 0.184719 0.114 Uiso 1 1 calc R U . . .
C301 C 0.54528(19) 0.43597(16) 0.10609(13) 0.0486(8) Uani 1 1 d . . . . .
C302 C 0.61500(19) 0.45403(16) 0.11108(13) 0.0500(8) Uani 1 1 d . . . . .
C303 C 0.66221(19) 0.40466(17) 0.12058(15) 0.0539(8) Uani 1 1 d . . . . .
H303 H 0.710582 0.418614 0.124068 0.065 Uiso 1 1 calc R U . . .
C304 C 0.63815(19) 0.33694(16) 0.12472(14) 0.0511(8) Uani 1 1 d . . . . .
H304 H 0.670384 0.304268 0.130788 0.061 Uiso 1 1 calc R U . . .
C305 C 0.54129(18) 0.24393(15) 0.12525(14) 0.0489(8) Uani 1 1 d . . . . .
C306 C 0.47076(18) 0.22538(15) 0.11882(14) 0.0505(8) Uani 1 1 d . . . . .
C307 C 0.42379(19) 0.27515(16) 0.11203(14) 0.0512(8) Uani 1 1 d . . . . .
H307 H 0.375278 0.261746 0.109647 0.061 Uiso 1 1 calc R U . . .
C308 C 0.44846(18) 0.34297(16) 0.10888(14) 0.0489(8) Uani 1 1 d . . . . .
H308 H 0.416196 0.376295 0.105224 0.059 Uiso 1 1 calc R U . . .
C309 C 0.51901(18) 0.36496(15) 0.11083(13) 0.0464(7) Uani 1 1 d . . . . .
C310 C 0.56743(18) 0.31453(15) 0.12027(13) 0.0463(7) Uani 1 1 d . . . . .
C311 C 0.4977(2) 0.49052(15) 0.09250(14) 0.0532(8) Uani 1 1 d . . . . .
H31A H 0.450076 0.467508 0.085236 0.064 Uiso 1 1 calc R U . . .
H31B H 0.512908 0.509129 0.053697 0.064 Uiso 1 1 calc R U . . .
C312 C 0.6758(2) 0.55969(18) 0.15679(16) 0.0636(10) Uani 1 1 d . . . . .
H31C H 0.719991 0.539734 0.163778 0.076 Uiso 1 1 calc R U . . .
H31D H 0.646946 0.556204 0.194066 0.076 Uiso 1 1 calc R U . . .
C313 C 0.3780(2) 0.13249(17) 0.11230(18) 0.0604(9) Uani 1 1 d . . . . .
H31E H 0.359034 0.148697 0.074733 0.072 Uiso 1 1 calc R U . . .
H31F H 0.351896 0.15111 0.148632 0.072 Uiso 1 1 calc R U . . .
C314 C 0.6900(2) 0.63357(17) 0.14622(18) 0.0613(9) Uani 1 1 d . . . . .
H31G H 0.719927 0.636852 0.110187 0.092 Uiso 1 1 calc R U . . .
H31H H 0.713221 0.659987 0.182885 0.092 Uiso 1 1 calc R U . . .
H31I H 0.646098 0.652809 0.13857 0.092 Uiso 1 1 calc R U . . .
C315 C 0.3719(2) 0.05345(18) 0.1062(2) 0.0750(11) Uani 1 1 d . . . . .
H31J H 0.400045 0.03581 0.071487 0.112 Uiso 1 1 calc R U . . .
H31K H 0.323252 0.035417 0.098677 0.112 Uiso 1 1 calc R U . . .
H31L H 0.38853 0.03812 0.144579 0.112 Uiso 1 1 calc R U . . .
C316 C 0.00714(19) 0.31133(17) 0.35044(14) 0.0538(8) Uani 1 1 d . . . . .
C317 C 0.0777(2) 0.32704(18) 0.35382(15) 0.0576(9) Uani 1 1 d . . . . .
C318 C 0.1236(2) 0.2756(2) 0.33778(16) 0.0629(9) Uani 1 1 d . . . . .
H318 H 0.172287 0.287726 0.3404 0.075 Uiso 1 1 calc R U . . .
C319 C 0.0983(2) 0.20859(18) 0.31857(15) 0.0575(9) Uani 1 1 d . . . . .
H319 H 0.129794 0.174845 0.306982 0.069 Uiso 1 1 calc R U . . .
C320 C -0.00040(19) 0.11816(17) 0.29714(14) 0.0528(8) Uani 1 1 d . . . . .
C321 C -0.07131(19) 0.09995(16) 0.30130(15) 0.0519(8) Uani 1 1 d . . . . .
C322 C -0.11635(19) 0.15071(17) 0.32124(15) 0.0548(8) Uani 1 1 d . . . . .
H322 H -0.164608 0.137624 0.324729 0.066 Uiso 1 1 calc R U . . .
C323 C -0.09083(18) 0.21875(16) 0.33558(14) 0.0497(8) Uani 1 1 d . . . . .
H323 H -0.122454 0.252421 0.347032 0.06 Uiso 1 1 calc R U . . .
C324 C -0.02000(19) 0.24074(17) 0.33406(14) 0.0522(8) Uani 1 1 d . . . . .
C325 C 0.02658(18) 0.18844(17) 0.31555(14) 0.0517(8) Uani 1 1 d . . . . .
C326 C -0.0401(2) 0.36878(17) 0.36785(15) 0.0580(9) Uani 1 1 d . . . . .
H32A H -0.088842 0.348116 0.363831 0.07 Uiso 1 1 calc R U . . .
H32B H -0.031408 0.386784 0.411983 0.07 Uiso 1 1 calc R U . . .
C327 C 0.1510(3) 0.4280(2) 0.3375(2) 0.0837(13) Uani 1 1 d . . . . .
H32C H 0.130081 0.426423 0.295637 0.1 Uiso 1 1 calc R U . . .
H32D H 0.193792 0.403777 0.333551 0.1 Uiso 1 1 calc R U . . .
C328 C -0.1674(2) 0.0086(2) 0.2871(2) 0.0733(11) Uani 1 1 d . . . . .
H32E H -0.187181 0.03223 0.324918 0.088 Uiso 1 1 calc R U . . .
H32F H -0.173386 -0.042113 0.289706 0.088 Uiso 1 1 calc R U . . .
C329 C 0.1683(2) 0.5012(2) 0.3639(2) 0.0811(12) Uani 1 1 d . . . . .
H32G H 0.125404 0.523847 0.371303 0.122 Uiso 1 1 calc R U . . .
H32H H 0.197106 0.525666 0.334737 0.122 Uiso 1 1 calc R U . . .
H32I H 0.193769 0.502606 0.40311 0.122 Uiso 1 1 calc R U . . .
C330 C -0.2072(3) 0.0242(2) 0.2310(2) 0.0853(13) Uani 1 1 d . . . . .
H33A H -0.203788 0.074623 0.229515 0.128 Uiso 1 1 calc R U . . .
H33B H -0.256035 0.00651 0.233983 0.128 Uiso 1 1 calc R U . . .
H33C H -0.187468 0.001511 0.193328 0.128 Uiso 1 1 calc R U . . .
C401 C 0.63041(18) 0.20067(16) 0.19779(15) 0.0513(8) Uani 1 1 d . . . . .
C402 C 0.70200(19) 0.20560(16) 0.19760(15) 0.0524(8) Uani 1 1 d . . . . .
C403 C 0.7409(2) 0.21310(17) 0.25358(16) 0.0573(8) Uani 1 1 d . . . . .
H403 H 0.790158 0.215099 0.252622 0.069 Uiso 1 1 calc R U . . .
C404 C 0.70784(19) 0.21742(17) 0.30857(16) 0.0574(9) Uani 1 1 d . . . . .
H404 H 0.734818 0.222257 0.345685 0.069 Uiso 1 1 calc R U . . .
C405 C 0.6003(2) 0.22179(18) 0.37071(16) 0.0587(9) Uani 1 1 d . . . . .
C406 C 0.5293(2) 0.21600(19) 0.37081(17) 0.0617(9) Uani 1 1 d . . . . .
C407 C 0.4904(2) 0.2020(2) 0.31535(18) 0.0654(10) Uani 1 1 d . . . . .
H407 H 0.441094 0.196999 0.31655 0.079 Uiso 1 1 calc R U . . .
C408 C 0.5233(2) 0.19570(18) 0.25965(17) 0.0598(9) Uani 1 1 d . . . . .
H408 H 0.49621 0.18544 0.22262 0.072 Uiso 1 1 calc R U . . .
C409 C 0.59580(19) 0.20389(16) 0.25559(16) 0.0535(8) Uani 1 1 d . . . . .
C410 C 0.63518(19) 0.21503(17) 0.31293(16) 0.0541(8) Uani 1 1 d . . . . .
C411 C 0.59056(19) 0.18951(16) 0.13616(15) 0.0537(8) Uani 1 1 d . . . . .
H41A H 0.62469 0.187772 0.102283 0.064 Uiso 1 1 calc R U . . .
H41B H 0.563322 0.143455 0.133068 0.064 Uiso 1 1 calc R U . . .
C412 C 0.8077(2) 0.2159(2) 0.13866(17) 0.0641(9) Uani 1 1 d . . . . .
H41C H 0.830287 0.179021 0.156705 0.077 Uiso 1 1 calc R U . . .
H41D H 0.823178 0.261322 0.162463 0.077 Uiso 1 1 calc R U . . .
C413 C 0.4321(3) 0.1939(4) 0.4401(3) 0.1149(19) Uani 1 1 d . . . . .
H41E H 0.397248 0.203291 0.409439 0.138 Uiso 1 1 calc R U . . .
H41F H 0.416908 0.212672 0.481716 0.138 Uiso 1 1 calc R U . . .
C414 C 0.8262(3) 0.2164(3) 0.0718(2) 0.0908(14) Uani 1 1 d . . . . .
H41G H 0.807826 0.17232 0.048305 0.136 Uiso 1 1 calc R U . . .
H41H H 0.876838 0.222135 0.068031 0.136 Uiso 1 1 calc R U . . .
H41I H 0.806128 0.255076 0.055302 0.136 Uiso 1 1 calc R U . . .
C415 C 0.4345(5) 0.1200(4) 0.4381(3) 0.170(4) Uani 1 1 d . . . . .
H41J H 0.440284 0.099837 0.395167 0.256 Uiso 1 1 calc R U . . .
H41K H 0.391227 0.099248 0.454314 0.256 Uiso 1 1 calc R U . . .
H41L H 0.473773 0.110591 0.463439 0.256 Uiso 1 1 calc R U . . .
C416 C 0.08864(19) 0.07121(17) 0.21738(15) 0.0555(8) Uani 1 1 d . . . . .
C417 C 0.1605(2) 0.06900(19) 0.21934(15) 0.0578(9) Uani 1 1 d . . . . .
C418 C 0.2000(2) 0.07382(19) 0.16610(16) 0.0620(9) Uani 1 1 d . . . . .
H418 H 0.24839 0.069189 0.167754 0.074 Uiso 1 1 calc R U . . .
C419 C 0.16993(19) 0.08512(18) 0.11159(16) 0.0573(8) Uani 1 1 d . . . . .
H419 H 0.198142 0.089481 0.076283 0.069 Uiso 1 1 calc R U . . .
C420 C 0.0665(2) 0.10394(17) 0.05008(15) 0.0547(8) Uani 1 1 d . . . . .
C421 C -0.0044(2) 0.10455(18) 0.04823(15) 0.0574(9) Uani 1 1 d . . . . .
C422 C -0.0458(2) 0.08706(18) 0.09843(16) 0.0596(9) Uani 1 1 d . . . . .
H422 H -0.094943 0.083938 0.094649 0.071 Uiso 1 1 calc R U . . .
C423 C -0.0158(2) 0.07461(17) 0.15224(16) 0.0579(9) Uani 1 1 d . . . . .
H423 H -0.044571 0.062218 0.185364 0.069 Uiso 1 1 calc R U . . .
C424 C 0.05696(19) 0.07968(17) 0.15998(16) 0.0547(8) Uani 1 1 d . . . . .
C425 C 0.09828(19) 0.09042(17) 0.10661(15) 0.0557(8) Uani 1 1 d . . . . .
C426 C 0.04668(19) 0.06203(18) 0.27527(16) 0.0573(8) Uani 1 1 d . . . . .
H42A H 0.079529 0.058364 0.309495 0.069 Uiso 1 1 calc R U . . .
H42B H 0.017594 0.017062 0.267947 0.069 Uiso 1 1 calc R U . . .
C428 C -0.0778(3) 0.0768(2) -0.0398(2) 0.0808(13) Uani 1 1 d . . . . .
H42E H -0.113844 0.054285 -0.014498 0.097 Uiso 1 1 calc R U . . .
H42F H -0.048891 0.040488 -0.058263 0.097 Uiso 1 1 calc R U . . .
C427 C 0.2631(3) 0.0619(3) 0.2812(2) 0.0977(16) Uani 0.5 1 d . . P A 1
H42C H 0.275146 0.037383 0.316621 0.117 Uiso 0.5 1 calc R U P A 1
H42D H 0.28167 0.037368 0.243198 0.117 Uiso 0.5 1 calc R U P A 1
C429 C 0.2945(5) 0.1309(5) 0.2901(5) 0.091(3) Uiso 0.5 1 d . . P A 1
H42G H 0.283618 0.155053 0.254698 0.136 Uiso 0.5 1 calc R U P A 1
H42H H 0.344969 0.130296 0.293868 0.136 Uiso 0.5 1 calc R U P A 1
H42I H 0.276927 0.155132 0.328103 0.136 Uiso 0.5 1 calc R U P A 1
C727 C 0.2631(3) 0.0619(3) 0.2812(2) 0.0977(16) Uani 0.5 1 d . . P A 2
H42L H 0.284743 0.104578 0.265456 0.117 Uiso 0.5 1 calc R U P A 2
H42M H 0.280006 0.021089 0.256224 0.117 Uiso 0.5 1 calc R U P A 2
C729 C 0.2825(7) 0.0621(7) 0.3471(6) 0.128(4) Uiso 0.5 1 d . . P A 2
H72A H 0.259303 0.09798 0.372423 0.192 Uiso 0.5 1 calc R U P A 2
H72B H 0.332877 0.071994 0.352236 0.192 Uiso 0.5 1 calc R U P A 2
H72C H 0.26804 0.016421 0.360322 0.192 Uiso 0.5 1 calc R U P A 2
C430 C -0.1116(2) 0.1080(2) -0.08997(17) 0.0707(10) Uani 1 1 d . . . . .
H43A H -0.14381 0.140447 -0.071822 0.106 Uiso 1 1 calc R U . . .
H43B H -0.137131 0.070997 -0.117961 0.106 Uiso 1 1 calc R U . . .
H43C H -0.076056 0.133003 -0.113223 0.106 Uiso 1 1 calc R U . . .
C501 C 0.69743(19) 0.2919(2) 0.44350(15) 0.0598(9) Uani 1 1 d . . . . .
C502 C 0.7640(2) 0.2784(2) 0.45988(15) 0.0595(9) Uani 1 1 d . . . . .
C503 C 0.8170(2) 0.3324(2) 0.47203(15) 0.0631(9) Uani 1 1 d . . . . .
H503 H 0.862241 0.322134 0.482815 0.076 Uiso 1 1 calc R U . . .
C504 C 0.8045(2) 0.3993(2) 0.46857(15) 0.0626(9) Uani 1 1 d . . . . .
H504 H 0.841698 0.434831 0.476062 0.075 Uiso 1 1 calc R U . . .
C505 C 0.7235(2) 0.4890(2) 0.45297(17) 0.0665(10) Uani 1 1 d . . . . .
C506 C 0.6562(2) 0.5018(2) 0.44233(19) 0.0714(11) Uani 1 1 d . . . . .
C507 C 0.6030(2) 0.4485(2) 0.4306(2) 0.0732(11) Uani 1 1 d . . . . .
H507 H 0.55718 0.459345 0.42292 0.088 Uiso 1 1 calc R U . . .
C508 C 0.6162(2) 0.3805(2) 0.43013(18) 0.0687(10) Uani 1 1 d . . . . .
H508 H 0.579316 0.344736 0.421816 0.082 Uiso 1 1 calc R U . . .
C509 C 0.6837(2) 0.3627(2) 0.44178(16) 0.0612(9) Uani 1 1 d . . . . .
C510 C 0.7379(2) 0.4181(2) 0.45417(15) 0.0625(9) Uani 1 1 d . . . . .
C511 C 0.6406(2) 0.2321(2) 0.43203(16) 0.0626(9) Uani 1 1 d . . . . .
H51A H 0.606566 0.23795 0.465728 0.075 Uiso 1 1 calc R U . . .
H51B H 0.661899 0.188476 0.436271 0.075 Uiso 1 1 calc R U . . .
C512 C 0.8387(2) 0.1942(2) 0.48850(18) 0.0699(10) Uani 1 1 d . . . . .
H51C H 0.847326 0.220246 0.530151 0.084 Uiso 1 1 calc R U . . .
H51D H 0.877641 0.207222 0.461364 0.084 Uiso 1 1 calc R U . . .
C513 C 0.6105(3) 0.5915(2) 0.3930(2) 0.0865(13) Uani 1 1 d . . . . .
H51E H 0.564998 0.56442 0.383767 0.104 Uiso 1 1 calc R U . . .
H51F H 0.64103 0.582413 0.357033 0.104 Uiso 1 1 calc R U . . .
C514 C 0.8323(3) 0.1170(2) 0.4924(2) 0.0834(12) Uani 1 1 d . . . . .
H51G H 0.79449 0.105114 0.520355 0.125 Uiso 1 1 calc R U . . .
H51H H 0.875945 0.103682 0.508429 0.125 Uiso 1 1 calc R U . . .
H51I H 0.822351 0.091974 0.451104 0.125 Uiso 1 1 calc R U . . .
C515 C 0.6015(3) 0.6673(2) 0.4046(3) 0.1046(18) Uani 1 1 d . . . . .
H51J H 0.57013 0.675537 0.439509 0.157 Uiso 1 1 calc R U . . .
H51K H 0.581691 0.682583 0.367521 0.157 Uiso 1 1 calc R U . . .
H51L H 0.646661 0.693526 0.414533 0.157 Uiso 1 1 calc R U . . .
C516 C 0.17128(19) 0.16517(18) -0.00752(14) 0.0542(8) Uani 1 1 d . . . . .
C517 C 0.2344(2) 0.14339(18) -0.02737(15) 0.0571(9) Uani 1 1 d . . . . .
C518 C 0.2933(2) 0.19169(19) -0.02884(15) 0.0583(9) Uani 1 1 d . . . . .
H518 H 0.336 0.176148 -0.043648 0.07 Uiso 1 1 calc R U . . .
C519 C 0.28965(19) 0.26031(18) -0.00927(14) 0.0530(8) Uani 1 1 d . . . . .
H519 H 0.330463 0.291572 -0.009327 0.064 Uiso 1 1 calc R U . . .
C520 C 0.22213(18) 0.35829(17) 0.03201(13) 0.0503(8) Uani 1 1 d . . . . .
C521 C 0.15763(19) 0.37962(17) 0.04573(15) 0.0529(8) Uani 1 1 d . . . . .
C522 C 0.0972(2) 0.33207(18) 0.04176(15) 0.0583(9) Uani 1 1 d . . . . .
H522 H 0.053219 0.348513 0.050693 0.07 Uiso 1 1 calc R U . . .
C523 C 0.10191(19) 0.26307(18) 0.02525(14) 0.0540(8) Uani 1 1 d . . . . .
H523 H 0.06113 0.231604 0.023989 0.065 Uiso 1 1 calc R U . . .
C524 C 0.16648(18) 0.23712(17) 0.00985(14) 0.0508(8) Uani 1 1 d . . . . .
C525 C 0.22703(18) 0.28640(17) 0.01110(13) 0.0511(8) Uani 1 1 d . . . . .
C526 C 0.1077(2) 0.11241(19) -0.00871(15) 0.0596(9) Uani 1 1 d . . . . .
H52A H 0.122998 0.066273 -0.023854 0.072 Uiso 1 1 calc R U . . .
H52B H 0.075091 0.123966 -0.040281 0.072 Uiso 1 1 calc R U . . .
C527 C 0.3005(2) 0.0480(2) -0.0650(2) 0.0745(11) Uani 1 1 d . . . . .
H52C H 0.337269 0.063096 -0.033186 0.089 Uiso 1 1 calc R U . . .
H52D H 0.314979 0.066495 -0.103989 0.089 Uiso 1 1 calc R U . . .
C528 C 0.1183(3) 0.4680(2) 0.1182(2) 0.0805(12) Uani 1 1 d . . . . .
H52E H 0.142375 0.449065 0.15186 0.097 Uiso 1 1 calc R U . . .
H52F H 0.069525 0.447145 0.116094 0.097 Uiso 1 1 calc R U . . .
C529 C 0.2893(3) -0.0301(2) -0.0750(2) 0.0888(13) Uani 1 1 d . . . . .
H52G H 0.276252 -0.047837 -0.035838 0.133 Uiso 1 1 calc R U . . .
H52H H 0.332166 -0.048919 -0.089988 0.133 Uiso 1 1 calc R U . . .
H52I H 0.252013 -0.044367 -0.105805 0.133 Uiso 1 1 calc R U . . .
C530 C 0.1200(2) 0.5448(2) 0.1320(2) 0.0812(12) Uani 1 1 d . . . . .
H53A H 0.168104 0.565547 0.131465 0.122 Uiso 1 1 calc R U . . .
H53B H 0.10038 0.556503 0.172953 0.122 Uiso 1 1 calc R U . . .
H53C H 0.092599 0.56296 0.100548 0.122 Uiso 1 1 calc R U . . .
C601 C 0.7869(2) 0.6008(2) 0.41900(17) 0.0670(10) Uani 1 1 d . . . . .
C602 C 0.7967(2) 0.5762(2) 0.35723(18) 0.0648(10) Uani 1 1 d . . . . .
C603 C 0.8057(2) 0.6217(2) 0.31144(17) 0.0645(9) Uani 1 1 d . . . . .
H603 H 0.814184 0.604062 0.269792 0.077 Uiso 1 1 calc R U . . .
C604 C 0.80231(19) 0.6913(2) 0.32711(17) 0.0618(9) Uani 1 1 d . . . . .
H604 H 0.807677 0.721485 0.29565 0.074 Uiso 1 1 calc R U . . .
C605 C 0.7857(2) 0.7926(2) 0.40462(17) 0.0627(9) Uani 1 1 d . . . . .
C606 C 0.7770(2) 0.8173(2) 0.46655(18) 0.0711(11) Uani 1 1 d . . . . .
C607 C 0.7730(2) 0.7728(2) 0.51194(19) 0.0797(12) Uani 1 1 d . . . . .
H607 H 0.767375 0.79123 0.553885 0.096 Uiso 1 1 calc R U . . .
C608 C 0.7769(2) 0.7032(2) 0.49779(17) 0.0719(11) Uani 1 1 d . . . . .
H608 H 0.774109 0.674017 0.530063 0.086 Uiso 1 1 calc R U . . .
C609 C 0.7851(2) 0.6730(2) 0.43524(17) 0.0638(9) Uani 1 1 d . . . . .
C610 C 0.79100(19) 0.7202(2) 0.38879(16) 0.0599(9) Uani 1 1 d . . . . .
C611 C 0.7801(2) 0.5488(2) 0.46624(19) 0.0748(11) Uani 1 1 d . . . . .
H61A H 0.771369 0.574206 0.507213 0.09 Uiso 1 1 calc R U . . .
H61B H 0.825141 0.528895 0.469231 0.09 Uiso 1 1 calc R U . . .
C612 C 0.7848(3) 0.4744(2) 0.2816(2) 0.0784(12) Uani 1 1 d . . . . .
H61C H 0.824452 0.48564 0.254705 0.094 Uiso 1 1 calc R U . . .
H61D H 0.743225 0.492762 0.265333 0.094 Uiso 1 1 calc R U . . .
C613 C 0.7712(6) 0.9218(6) 0.5441(5) 0.106(3) Uiso 0.5 1 d . . P B 1
H61E H 0.747937 0.965181 0.545529 0.128 Uiso 0.5 1 calc R U P B 1
H61F H 0.745385 0.891028 0.571185 0.128 Uiso 0.5 1 calc R U P B 1
C615 C 0.8369(6) 0.9374(6) 0.5663(5) 0.102(3) Uiso 0.5 1 d . . P B 1
H61G H 0.859015 0.894337 0.568078 0.153 Uiso 0.5 1 calc R U P B 1
H61H H 0.835938 0.96274 0.607933 0.153 Uiso 0.5 1 calc R U P B 1
H61I H 0.863212 0.966509 0.538827 0.153 Uiso 0.5 1 calc R U P B 1
C631 C 0.8317(5) 0.9311(5) 0.5095(4) 0.082(2) Uiso 0.5 1 d . . P B 2
H63A H 0.816422 0.975186 0.530108 0.098 Uiso 0.5 1 calc R U P B 2
H63B H 0.850243 0.906256 0.542268 0.098 Uiso 0.5 1 calc R U P B 2
C632 C 0.8879(6) 0.9486(6) 0.4697(5) 0.109(3) Uiso 0.5 1 d . . P B 2
H63C H 0.920751 0.984483 0.49204 0.164 Uiso 0.5 1 calc R U P B 2
H63D H 0.869802 0.966367 0.433056 0.164 Uiso 0.5 1 calc R U P B 2
H63E H 0.91169 0.907056 0.456806 0.164 Uiso 0.5 1 calc R U P B 2
C614 C 0.7722(3) 0.3976(2) 0.2819(2) 0.0875(13) Uani 1 1 d . . . . .
H61J H 0.813831 0.379822 0.29745 0.131 Uiso 1 1 calc R U . . .
H61K H 0.76156 0.375573 0.239629 0.131 Uiso 1 1 calc R U . . .
H61L H 0.733007 0.387009 0.30876 0.131 Uiso 1 1 calc R U . . .
C616 C 0.29416(17) 0.45894(17) 0.09727(14) 0.0510(8) Uani 1 1 d . . . . .
C617 C 0.29218(18) 0.43073(17) 0.15269(14) 0.0521(8) Uani 1 1 d . . . . .
C618 C 0.29963(19) 0.47308(18) 0.20997(14) 0.0566(8) Uani 1 1 d . . . . .
H618 H 0.300058 0.452258 0.247424 0.068 Uiso 1 1 calc R U . . .
C619 C 0.30624(18) 0.54384(18) 0.21188(15) 0.0540(8) Uani 1 1 d . . . . .
H619 H 0.310263 0.571694 0.250888 0.065 Uiso 1 1 calc R U . . .
C620 C 0.31101(17) 0.65036(17) 0.15874(15) 0.0510(8) Uani 1 1 d . . . . .
C621 C 0.31741(18) 0.67922(18) 0.10360(15) 0.0533(8) Uani 1 1 d . . . . .
C622 C 0.31881(19) 0.63660(19) 0.04661(16) 0.0579(9) Uani 1 1 d . . . . .
H622 H 0.324501 0.657506 0.009309 0.069 Uiso 1 1 calc R U . . .
C623 C 0.31216(18) 0.56614(18) 0.04418(15) 0.0542(8) Uani 1 1 d . . . . .
H623 H 0.312816 0.538585 0.005125 0.065 Uiso 1 1 calc R U . . .
C624 C 0.30424(17) 0.53278(17) 0.09903(14) 0.0494(7) Uani 1 1 d . . . . .
C625 C 0.30723(17) 0.57671(17) 0.15689(14) 0.0489(7) Uani 1 1 d . . . . .
C626 C 0.28542(19) 0.41154(18) 0.03681(14) 0.0546(8) Uani 1 1 d . . . . .
H62A H 0.327437 0.386302 0.030439 0.065 Uiso 1 1 calc R U . . .
H62B H 0.282858 0.440825 0.002636 0.065 Uiso 1 1 calc R U . . .
C627 C 0.2433(3) 0.3294(2) 0.1953(2) 0.0876(14) Uani 1 1 d . . . . .
H62C H 0.201121 0.35432 0.201913 0.105 Uiso 1 1 calc R U . . .
H62D H 0.26972 0.33523 0.234936 0.105 Uiso 1 1 calc R U . . .
C628 C 0.3192(3) 0.7822(2) 0.0529(2) 0.0863(13) Uani 1 1 d . . . . .
H62E H 0.276061 0.764922 0.029207 0.104 Uiso 1 1 calc R U . . .
H62F H 0.359472 0.772074 0.026529 0.104 Uiso 1 1 calc R U . . .
C629 C 0.2231(3) 0.2562(2) 0.1776(2) 0.0901(14) Uani 1 1 d . . . . .
H62G H 0.187612 0.250768 0.144678 0.135 Uiso 1 1 calc R U . . .
H62H H 0.204188 0.235086 0.213625 0.135 Uiso 1 1 calc R U . . .
H62I H 0.263683 0.232991 0.162612 0.135 Uiso 1 1 calc R U . . .
C630 C 0.3206(3) 0.8596(2) 0.0731(3) 0.1107(18) Uani 1 1 d . . . . .
H63F H 0.277202 0.869475 0.09396 0.166 Uiso 1 1 calc R U . . .
H63G H 0.325641 0.88493 0.036625 0.166 Uiso 1 1 calc R U . . .
H63H H 0.359862 0.87447 0.101633 0.166 Uiso 1 1 calc R U . . .
O101 O 0.83786(13) 0.83190(12) 0.23539(11) 0.0614(6) Uani 1 1 d . . . . .
O102 O 0.45337(14) 0.82949(13) 0.33364(11) 0.0641(6) Uani 1 1 d . . . . .
O103 O 0.32871(13) 0.67052(14) 0.33995(10) 0.0662(7) Uani 1 1 d . . . . .
O104 O -0.02581(13) 0.70049(13) 0.18739(11) 0.0616(6) Uani 1 1 d . . . . .
O201 O 0.47715(14) 0.47082(11) 0.21590(10) 0.0610(6) Uani 1 1 d . . . . .
O210 O 0.51170(15) 0.82935(11) 0.09029(11) 0.0643(7) Uani 1 1 d . . . . .
O203 O -0.01562(16) 0.70886(13) 0.43599(11) 0.0738(7) Uani 1 1 d . . . . .
O204 O -0.04481(15) 0.34948(12) 0.23974(10) 0.0648(7) Uani 1 1 d . . . . .
O301 O 0.63997(13) 0.52155(11) 0.10355(10) 0.0558(6) Uani 1 1 d . . . . .
O302 O 0.44938(13) 0.15538(11) 0.11976(11) 0.0598(6) Uani 1 1 d . . . . .
O303 O 0.10328(14) 0.39382(13) 0.37663(11) 0.0682(7) Uani 1 1 d . . . . .
O304 O -0.09412(13) 0.03095(11) 0.28520(11) 0.0601(6) Uani 1 1 d . . . . .
O401 O 0.73381(13) 0.20269(12) 0.14079(11) 0.0597(6) Uani 1 1 d . . . . .
O402 O 0.49609(15) 0.22823(16) 0.42762(13) 0.0786(8) Uani 1 1 d . . . . .
O403 O 0.18926(14) 0.05914(16) 0.27551(11) 0.0744(7) Uani 1 1 d . . . . .
O404 O -0.03666(14) 0.12676(14) -0.00217(12) 0.0720(7) Uani 1 1 d . . . . .
O501 O 0.77375(14) 0.20957(14) 0.46299(12) 0.0698(7) Uani 1 1 d . . . . .
O502 O 0.64119(16) 0.57106(14) 0.44772(15) 0.0851(9) Uani 1 1 d . . . . .
O503 O 0.23651(15) 0.07313(13) -0.04484(12) 0.0697(7) Uani 1 1 d . . . . .
O504 O 0.15130(13) 0.44978(12) 0.06058(11) 0.0592(6) Uani 1 1 d . . . . .
O601 O 0.79961(15) 0.50559(14) 0.34420(12) 0.0752(7) Uani 1 1 d . . . . .
O602 O 0.76877(18) 0.88787(15) 0.48159(13) 0.0890(9) Uani 1 1 d . . . . .
O603 O 0.28448(14) 0.35921(12) 0.14976(10) 0.0607(6) Uani 1 1 d . . . . .
O604 O 0.32211(14) 0.75045(12) 0.10746(11) 0.0663(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1491 0.1597 '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
C102 C101 C109 119.0(3) . . ?
C102 C101 C111 119.0(4) . . ?
C109 C101 C111 121.8(3) . . ?
O101 C102 C101 117.9(3) . . ?
O101 C102 C103 121.5(3) . . ?
C101 C102 C103 120.5(4) . . ?
C104 C103 C102 120.8(3) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C103 C104 C110 122.2(3) . . ?
C103 C104 H104 118.9 . . ?
C110 C104 H104 118.9 . . ?
C106 C105 C110 118.7(3) . . ?
C106 C105 C211 118.4(3) . . ?
C110 C105 C211 122.8(3) . . ?
O102 C106 C105 117.5(3) . . ?
O102 C106 C107 122.3(3) . . ?
C105 C106 C107 120.2(4) . . ?
C108 C107 C106 120.8(3) . . ?
C108 C107 H107 119.6 . . ?
C106 C107 H107 119.6 . . ?
C107 C108 C109 122.5(3) . . ?
C107 C108 H108 118.8 . . ?
C109 C108 H108 118.8 . . ?
C108 C109 C101 122.7(3) . . ?
C108 C109 C110 116.3(4) . . ?
C101 C109 C110 121.0(3) . . ?
C105 C110 C104 122.2(3) . . ?
C105 C110 C109 121.4(3) . . ?
C104 C110 C109 116.4(3) . . ?
C605 C111 C101 118.2(3) . . ?
C605 C111 H11A 107.8 . . ?
C101 C111 H11A 107.8 . . ?
C605 C111 H11B 107.8 . . ?
C101 C111 H11B 107.8 . . ?
H11A C111 H11B 107.1 . . ?
O101 C112 C114 106.2(3) . . ?
O101 C112 H11C 110.5 . . ?
C114 C112 H11C 110.5 . . ?
O101 C112 H11D 110.5 . . ?
C114 C112 H11D 110.5 . . ?
H11C C112 H11D 108.7 . . ?
O102 C113 C115 107.0(4) . . ?
O102 C113 H11E 110.3 . . ?
C115 C113 H11E 110.3 . . ?
O102 C113 H11F 110.3 . . ?
C115 C113 H11F 110.3 . . ?
H11E C113 H11F 108.6 . . ?
C112 C114 H11G 109.5 . . ?
C112 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C112 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C115 H11J 109.5 . . ?
C113 C115 H11K 109.5 . . ?
H11J C115 H11K 109.5 . . ?
C113 C115 H11L 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C117 C116 C124 118.4(3) . . ?
C117 C116 C126 118.6(3) . . ?
C124 C116 C126 122.9(3) . . ?
O103 C117 C116 117.3(3) . . ?
O103 C117 C118 122.4(3) . . ?
C116 C117 C118 120.3(3) . . ?
C119 C118 C117 121.2(3) . . ?
C119 C118 H118 119.4 . . ?
C117 C118 H118 119.4 . . ?
C118 C119 C125 121.8(3) . . ?
C118 C119 H119 119.1 . . ?
C125 C119 H119 119.1 . . ?
C121 C120 C125 118.7(3) . . ?
C121 C120 C226 118.8(3) . . ?
C125 C120 C226 122.4(3) . . ?
O104 C121 C120 116.3(3) . . ?
O104 C121 C122 122.8(3) . . ?
C120 C121 C122 120.9(3) . . ?
C123 C122 C121 120.9(3) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C122 C123 C124 121.3(3) . . ?
C122 C123 H123 119.4 . . ?
C124 C123 H123 119.4 . . ?
C116 C124 C123 122.1(3) . . ?
C116 C124 C125 121.1(3) . . ?
C123 C124 C125 116.8(3) . . ?
C120 C125 C119 122.1(3) . . ?
C120 C125 C124 121.1(3) . . ?
C119 C125 C124 116.9(3) . . ?
C116 C126 C620 118.4(3) . . ?
C116 C126 H12A 107.7 . . ?
C620 C126 H12A 107.7 . . ?
C116 C126 H12B 107.7 . . ?
C620 C126 H12B 107.7 . . ?
H12A C126 H12B 107.1 . . ?
O103 C127 C129 107.4(3) . . ?
O103 C127 H12C 110.2 . . ?
C129 C127 H12C 110.2 . . ?
O103 C127 H12D 110.2 . . ?
C129 C127 H12D 110.2 . . ?
H12C C127 H12D 108.5 . . ?
O104 C128 C130 105.4(3) . . ?
O104 C128 H12E 110.7 . . ?
C130 C128 H12E 110.7 . . ?
O104 C128 H12F 110.7 . . ?
C130 C128 H12F 110.7 . . ?
H12E C128 H12F 108.8 . . ?
C127 C129 H12G 109.5 . . ?
C127 C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C127 C129 H12I 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
C128 C130 H13A 109.5 . . ?
C128 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C202 C201 C209 118.7(3) . . ?
C202 C201 C211 119.5(3) . . ?
C209 C201 C211 121.7(3) . . ?
C201 C202 O210 117.0(3) . . ?
C201 C202 C203 121.6(3) . . ?
O210 C202 C203 121.4(3) . . ?
C204 C203 C202 120.4(3) . . ?
C204 C203 H203 119.8 . . ?
C202 C203 H203 119.8 . . ?
C203 C204 C210 121.8(3) . . ?
C203 C204 H204 119.1 . . ?
C210 C204 H204 119.1 . . ?
C206 C205 C210 118.9(3) . . ?
C206 C205 C311 120.1(3) . . ?
C210 C205 C311 120.9(3) . . ?
C205 C206 O201 117.5(3) . . ?
C205 C206 C207 120.8(3) . . ?
O201 C206 C207 121.6(3) . . ?
C208 C207 C206 121.0(3) . . ?
C208 C207 H207 119.5 . . ?
C206 C207 H207 119.5 . . ?
C207 C208 C209 121.5(3) . . ?
C207 C208 H208 119.3 . . ?
C209 C208 H208 119.3 . . ?
C208 C209 C201 121.9(3) . . ?
C208 C209 C210 118.0(3) . . ?
C201 C209 C210 120.1(3) . . ?
C204 C210 C205 122.8(3) . . ?
C204 C210 C209 117.5(3) . . ?
C205 C210 C209 119.7(3) . . ?
C105 C211 C201 118.7(3) . . ?
C105 C211 H21A 107.6 . . ?
C201 C211 H21A 107.6 . . ?
C105 C211 H21B 107.6 . . ?
C201 C211 H21B 107.6 . . ?
H21A C211 H21B 107.1 . . ?
O210 C212 C214 107.4(3) . . ?
O210 C212 H21C 110.2 . . ?
C214 C212 H21C 110.2 . . ?
O210 C212 H21D 110.2 . . ?
C214 C212 H21D 110.2 . . ?
H21C C212 H21D 108.5 . . ?
O201 C213 C215 109.6(4) . . ?
O201 C213 H21E 109.8 . . ?
C215 C213 H21E 109.8 . . ?
O201 C213 H21F 109.8 . . ?
C215 C213 H21F 109.8 . . ?
H21E C213 H21F 108.2 . . ?
C212 C214 H21I 109.5 . . ?
C212 C214 H21L 109.5 . . ?
H21I C214 H21L 109.5 . . ?
C212 C214 H21M 109.5 . . ?
H21I C214 H21M 109.5 . . ?
H21L C214 H21M 109.5 . . ?
C213 C215 H21N 109.5 . . ?
C213 C215 H21G 109.5 . . ?
H21N C215 H21G 109.5 . . ?
C213 C215 H21H 109.5 . . ?
H21N C215 H21H 109.5 . . ?
H21G C215 H21H 109.5 . . ?
C217 C216 C224 118.5(3) . . ?
C217 C216 C226 119.6(3) . . ?
C224 C216 C226 121.8(3) . . ?
O203 C217 C216 116.2(3) . . ?
O203 C217 C218 122.7(3) . . ?
C216 C217 C218 121.0(3) . . ?
C219 C218 C217 120.6(3) . . ?
C219 C218 H218 119.7 . . ?
C217 C218 H218 119.7 . . ?
C218 C219 C225 121.6(3) . . ?
C218 C219 H219 119.2 . . ?
C225 C219 H219 119.2 . . ?
C221 C220 C225 118.6(3) . . ?
C221 C220 C326 119.6(3) . . ?
C225 C220 C326 121.7(3) . . ?
O204 C221 C220 117.5(3) . . ?
O204 C221 C222 121.2(3) . . ?
C220 C221 C222 121.3(3) . . ?
C223 C222 C221 120.6(3) . . ?
C223 C222 H222 119.7 . . ?
C221 C222 H222 119.7 . . ?
C222 C223 C224 121.2(3) . . ?
C222 C223 H223 119.4 . . ?
C224 C223 H223 119.4 . . ?
C223 C224 C216 121.1(3) . . ?
C223 C224 C225 118.0(3) . . ?
C216 C224 C225 120.8(3) . . ?
C219 C225 C220 122.5(3) . . ?
C219 C225 C224 117.4(3) . . ?
C220 C225 C224 120.2(3) . . ?
C216 C226 C120 118.9(3) . . ?
C216 C226 H22A 107.6 . . ?
C120 C226 H22A 107.6 . . ?
C216 C226 H22B 107.6 . . ?
C120 C226 H22B 107.6 . . ?
H22A C226 H22B 107 . . ?
O203 C227 C229 108.5(3) . . ?
O203 C227 H22C 110 . . ?
C229 C227 H22C 110 . . ?
O203 C227 H22D 110 . . ?
C229 C227 H22D 110 . . ?
H22C C227 H22D 108.4 . . ?
O204 C228 C230 112.1(4) . . ?
O204 C228 H22E 109.2 . . ?
C230 C228 H22E 109.2 . . ?
O204 C228 H22F 109.2 . . ?
C230 C228 H22F 109.2 . . ?
H22E C228 H22F 107.9 . . ?
C227 C229 H22G 109.5 . . ?
C227 C229 H22H 109.5 . . ?
H22G C229 H22H 109.5 . . ?
C227 C229 H22I 109.5 . . ?
H22G C229 H22I 109.5 . . ?
H22H C229 H22I 109.5 . . ?
C228 C230 H23A 109.5 . . ?
C228 C230 H23B 109.5 . . ?
H23A C230 H23B 109.5 . . ?
C228 C230 H23C 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C302 C301 C309 119.1(3) . . ?
C302 C301 C311 119.1(3) . . ?
C309 C301 C311 121.8(3) . . ?
C301 C302 O301 118.6(3) . . ?
C301 C302 C303 121.7(3) . . ?
O301 C302 C303 119.6(3) . . ?
C304 C303 C302 120.0(3) . . ?
C304 C303 H303 120 . . ?
C302 C303 H303 120 . . ?
C303 C304 C310 121.7(3) . . ?
C303 C304 H304 119.1 . . ?
C310 C304 H304 119.1 . . ?
C306 C305 C310 119.0(3) . . ?
C306 C305 C411 120.3(3) . . ?
C310 C305 C411 120.7(3) . . ?
C305 C306 O302 116.1(3) . . ?
C305 C306 C307 121.5(3) . . ?
O302 C306 C307 122.4(3) . . ?
C308 C307 C306 119.6(3) . . ?
C308 C307 H307 120.2 . . ?
C306 C307 H307 120.2 . . ?
C307 C308 C309 122.4(3) . . ?
C307 C308 H308 118.8 . . ?
C309 C308 H308 118.8 . . ?
C308 C309 C301 122.6(3) . . ?
C308 C309 C310 118.2(3) . . ?
C301 C309 C310 119.1(3) . . ?
C304 C310 C305 122.4(3) . . ?
C304 C310 C309 118.4(3) . . ?
C305 C310 C309 119.1(3) . . ?
C301 C311 C205 115.1(3) . . ?
C301 C311 H31A 108.5 . . ?
C205 C311 H31A 108.5 . . ?
C301 C311 H31B 108.5 . . ?
C205 C311 H31B 108.5 . . ?
H31A C311 H31B 107.5 . . ?
O301 C312 C314 109.3(3) . . ?
O301 C312 H31C 109.8 . . ?
C314 C312 H31C 109.8 . . ?
O301 C312 H31D 109.8 . . ?
C314 C312 H31D 109.8 . . ?
H31C C312 H31D 108.3 . . ?
O302 C313 C315 107.0(3) . . ?
O302 C313 H31E 110.3 . . ?
C315 C313 H31E 110.3 . . ?
O302 C313 H31F 110.3 . . ?
C315 C313 H31F 110.3 . . ?
H31E C313 H31F 108.6 . . ?
C312 C314 H31G 109.5 . . ?
C312 C314 H31H 109.5 . . ?
H31G C314 H31H 109.5 . . ?
C312 C314 H31I 109.5 . . ?
H31G C314 H31I 109.5 . . ?
H31H C314 H31I 109.5 . . ?
C313 C315 H31J 109.5 . . ?
C313 C315 H31K 109.5 . . ?
H31J C315 H31K 109.5 . . ?
C313 C315 H31L 109.5 . . ?
H31J C315 H31L 109.5 . . ?
H31K C315 H31L 109.5 . . ?
C317 C316 C324 118.9(3) . . ?
C317 C316 C326 119.2(3) . . ?
C324 C316 C326 121.7(3) . . ?
C316 C317 O303 118.4(3) . . ?
C316 C317 C318 121.3(3) . . ?
O303 C317 C318 120.2(4) . . ?
C319 C318 C317 120.3(4) . . ?
C319 C318 H318 119.8 . . ?
C317 C318 H318 119.8 . . ?
C318 C319 C325 121.4(4) . . ?
C318 C319 H319 119.3 . . ?
C325 C319 H319 119.3 . . ?
C321 C320 C325 119.2(3) . . ?
C321 C320 C426 119.1(3) . . ?
C325 C320 C426 121.7(3) . . ?
O304 C321 C320 116.7(3) . . ?
O304 C321 C322 122.8(3) . . ?
C320 C321 C322 120.5(3) . . ?
C323 C322 C321 120.2(3) . . ?
C323 C322 H322 119.9 . . ?
C321 C322 H322 119.9 . . ?
C322 C323 C324 122.6(3) . . ?
C322 C323 H323 118.7 . . ?
C324 C323 H323 118.7 . . ?
C323 C324 C316 122.9(3) . . ?
C323 C324 C325 117.3(3) . . ?
C316 C324 C325 119.8(3) . . ?
C319 C325 C320 121.8(3) . . ?
C319 C325 C324 118.0(3) . . ?
C320 C325 C324 120.1(3) . . ?
C220 C326 C316 115.5(3) . . ?
C220 C326 H32A 108.4 . . ?
C316 C326 H32A 108.4 . . ?
C220 C326 H32B 108.4 . . ?
C316 C326 H32B 108.4 . . ?
H32A C326 H32B 107.5 . . ?
O303 C327 C329 109.9(4) . . ?
O303 C327 H32C 109.7 . . ?
C329 C327 H32C 109.7 . . ?
O303 C327 H32D 109.7 . . ?
C329 C327 H32D 109.7 . . ?
H32C C327 H32D 108.2 . . ?
O304 C328 C330 112.9(4) . . ?
O304 C328 H32E 109 . . ?
C330 C328 H32E 109 . . ?
O304 C328 H32F 109 . . ?
C330 C328 H32F 109 . . ?
H32E C328 H32F 107.8 . . ?
C327 C329 H32G 109.5 . . ?
C327 C329 H32H 109.5 . . ?
H32G C329 H32H 109.5 . . ?
C327 C329 H32I 109.5 . . ?
H32G C329 H32I 109.5 . . ?
H32H C329 H32I 109.5 . . ?
C328 C330 H33A 109.5 . . ?
C328 C330 H33B 109.5 . . ?
H33A C330 H33B 109.5 . . ?
C328 C330 H33C 109.5 . . ?
H33A C330 H33C 109.5 . . ?
H33B C330 H33C 109.5 . . ?
C402 C401 C409 118.9(3) . . ?
C402 C401 C411 119.2(3) . . ?
C409 C401 C411 121.9(3) . . ?
O401 C402 C401 117.3(3) . . ?
O401 C402 C403 121.6(3) . . ?
C401 C402 C403 121.1(3) . . ?
C404 C403 C402 119.8(4) . . ?
C404 C403 H403 120.1 . . ?
C402 C403 H403 120.1 . . ?
C403 C404 C410 122.7(3) . . ?
C403 C404 H404 118.7 . . ?
C410 C404 H404 118.7 . . ?
C406 C405 C410 119.0(3) . . ?
C406 C405 C511 119.7(3) . . ?
C410 C405 C511 121.2(3) . . ?
C405 C406 O402 118.2(3) . . ?
C405 C406 C407 121.4(4) . . ?
O402 C406 C407 120.4(4) . . ?
C408 C407 C406 120.1(4) . . ?
C408 C407 H407 120 . . ?
C406 C407 H407 120 . . ?
C407 C408 C409 121.9(3) . . ?
C407 C408 H408 119 . . ?
C409 C408 H408 119 . . ?
C408 C409 C401 122.3(3) . . ?
C408 C409 C410 117.3(3) . . ?
C401 C409 C410 120.3(3) . . ?
C404 C410 C405 122.8(3) . . ?
C404 C410 C409 117.0(3) . . ?
C405 C410 C409 120.1(3) . . ?
C305 C411 C401 116.4(3) . . ?
C305 C411 H41A 108.2 . . ?
C401 C411 H41A 108.2 . . ?
C305 C411 H41B 108.2 . . ?
C401 C411 H41B 108.2 . . ?
H41A C411 H41B 107.3 . . ?
O401 C412 C414 106.9(3) . . ?
O401 C412 H41C 110.3 . . ?
C414 C412 H41C 110.3 . . ?
O401 C412 H41D 110.3 . . ?
C414 C412 H41D 110.3 . . ?
H41C C412 H41D 108.6 . . ?
O402 C413 C415 112.4(6) . . ?
O402 C413 H41E 109.1 . . ?
C415 C413 H41E 109.1 . . ?
O402 C413 H41F 109.1 . . ?
C415 C413 H41F 109.1 . . ?
H41E C413 H41F 107.9 . . ?
C412 C414 H41G 109.5 . . ?
C412 C414 H41H 109.5 . . ?
H41G C414 H41H 109.5 . . ?
C412 C414 H41I 109.5 . . ?
H41G C414 H41I 109.5 . . ?
H41H C414 H41I 109.5 . . ?
C413 C415 H41J 109.5 . . ?
C413 C415 H41K 109.5 . . ?
H41J C415 H41K 109.5 . . ?
C413 C415 H41L 109.5 . . ?
H41J C415 H41L 109.5 . . ?
H41K C415 H41L 109.5 . . ?
C417 C416 C424 118.2(3) . . ?
C417 C416 C426 119.6(3) . . ?
C424 C416 C426 122.2(3) . . ?
O403 C417 C418 122.5(3) . . ?
O403 C417 C416 116.6(3) . . ?
C418 C417 C416 120.8(3) . . ?
C419 C418 C417 120.8(4) . . ?
C419 C418 H418 119.6 . . ?
C417 C418 H418 119.6 . . ?
C418 C419 C425 121.5(3) . . ?
C418 C419 H419 119.2 . . ?
C425 C419 H419 119.2 . . ?
C421 C420 C425 118.2(3) . . ?
C421 C420 C526 119.3(3) . . ?
C425 C420 C526 122.4(3) . . ?
C420 C421 O404 120.2(3) . . ?
C420 C421 C422 121.4(3) . . ?
O404 C421 C422 118.3(3) . . ?
C423 C422 C421 120.4(4) . . ?
C423 C422 H422 119.8 . . ?
C421 C422 H422 119.8 . . ?
C422 C423 C424 121.5(3) . . ?
C422 C423 H423 119.3 . . ?
C424 C423 H423 119.3 . . ?
C423 C424 C416 121.8(3) . . ?
C423 C424 C425 117.4(3) . . ?
C416 C424 C425 120.8(3) . . ?
C419 C425 C420 122.0(3) . . ?
C419 C425 C424 117.5(3) . . ?
C420 C425 C424 120.5(3) . . ?
C416 C426 C320 117.5(3) . . ?
C416 C426 H42A 107.9 . . ?
C320 C426 H42A 107.9 . . ?
C416 C426 H42B 107.9 . . ?
C320 C426 H42B 107.9 . . ?
H42A C426 H42B 107.2 . . ?
O404 C428 C430 111.1(3) . . ?
O404 C428 H42E 109.4 . . ?
C430 C428 H42E 109.4 . . ?
O404 C428 H42F 109.4 . . ?
C430 C428 H42F 109.4 . . ?
H42E C428 H42F 108 . . ?
C429 C427 O403 112.2(6) . . ?
C429 C427 H42C 109.2 . . ?
O403 C427 H42C 109.2 . . ?
C429 C427 H42D 109.2 . . ?
O403 C427 H42D 109.2 . . ?
H42C C427 H42D 107.9 . . ?
C427 C429 H42G 109.5 . . ?
C427 C429 H42H 109.5 . . ?
H42G C429 H42H 109.5 . . ?
C427 C429 H42I 109.5 . . ?
H42G C429 H42I 109.5 . . ?
H42H C429 H42I 109.5 . . ?
O403 C727 C729 109.2(6) . . ?
O403 C727 H42L 109.8 . . ?
C729 C727 H42L 109.8 . . ?
O403 C727 H42M 109.8 . . ?
C729 C727 H42M 109.8 . . ?
H42L C727 H42M 108.3 . . ?
C727 C729 H72A 109.5 . . ?
C727 C729 H72B 109.5 . . ?
H72A C729 H72B 109.5 . . ?
C727 C729 H72C 109.5 . . ?
H72A C729 H72C 109.5 . . ?
H72B C729 H72C 109.5 . . ?
C428 C430 H43A 109.5 . . ?
C428 C430 H43B 109.5 . . ?
H43A C430 H43B 109.5 . . ?
C428 C430 H43C 109.5 . . ?
H43A C430 H43C 109.5 . . ?
H43B C430 H43C 109.5 . . ?
C502 C501 C509 118.4(3) . . ?
C502 C501 C511 119.6(3) . . ?
C509 C501 C511 121.9(3) . . ?
O501 C502 C501 116.0(3) . . ?
O501 C502 C503 123.0(3) . . ?
C501 C502 C503 120.9(3) . . ?
C504 C503 C502 120.6(4) . . ?
C504 C503 H503 119.7 . . ?
C502 C503 H503 119.7 . . ?
C503 C504 C510 122.4(4) . . ?
C503 C504 H504 118.8 . . ?
C510 C504 H504 118.8 . . ?
C506 C505 C510 118.1(4) . . ?
C506 C505 C611 120.6(4) . . ?
C510 C505 C611 121.3(4) . . ?
C505 C506 C507 122.1(4) . . ?
C505 C506 O502 117.8(3) . . ?
C507 C506 O502 120.0(4) . . ?
C508 C507 C506 120.6(4) . . ?
C508 C507 H507 119.7 . . ?
C506 C507 H507 119.7 . . ?
C507 C508 C509 121.1(4) . . ?
C507 C508 H508 119.4 . . ?
C509 C508 H508 119.4 . . ?
C508 C509 C501 121.4(3) . . ?
C508 C509 C510 117.8(4) . . ?
C501 C509 C510 120.8(3) . . ?
C504 C510 C505 122.8(4) . . ?
C504 C510 C509 116.9(4) . . ?
C505 C510 C509 120.4(3) . . ?
C501 C511 C405 119.1(3) . . ?
C501 C511 H51A 107.5 . . ?
C405 C511 H51A 107.5 . . ?
C501 C511 H51B 107.5 . . ?
C405 C511 H51B 107.5 . . ?
H51A C511 H51B 107 . . ?
O501 C512 C514 106.4(3) . . ?
O501 C512 H51C 110.5 . . ?
C514 C512 H51C 110.5 . . ?
O501 C512 H51D 110.5 . . ?
C514 C512 H51D 110.5 . . ?
H51C C512 H51D 108.6 . . ?
O502 C513 C515 108.1(4) . . ?
O502 C513 H51E 110.1 . . ?
C515 C513 H51E 110.1 . . ?
O502 C513 H51F 110.1 . . ?
C515 C513 H51F 110.1 . . ?
H51E C513 H51F 108.4 . . ?
C512 C514 H51G 109.5 . . ?
C512 C514 H51H 109.5 . . ?
H51G C514 H51H 109.5 . . ?
C512 C514 H51I 109.5 . . ?
H51G C514 H51I 109.5 . . ?
H51H C514 H51I 109.5 . . ?
C513 C515 H51J 109.5 . . ?
C513 C515 H51K 109.5 . . ?
H51J C515 H51K 109.5 . . ?
C513 C515 H51L 109.5 . . ?
H51J C515 H51L 109.5 . . ?
H51K C515 H51L 109.5 . . ?
C517 C516 C524 118.8(3) . . ?
C517 C516 C526 119.6(3) . . ?
C524 C516 C526 121.4(3) . . ?
O503 C517 C516 116.9(3) . . ?
O503 C517 C518 122.4(3) . . ?
C516 C517 C518 120.6(3) . . ?
C519 C518 C517 120.6(4) . . ?
C519 C518 H518 119.7 . . ?
C517 C518 H518 119.7 . . ?
C518 C519 C525 121.9(3) . . ?
C518 C519 H519 119.1 . . ?
C525 C519 H519 119.1 . . ?
C521 C520 C525 118.3(3) . . ?
C521 C520 C626 119.7(3) . . ?
C525 C520 C626 121.9(3) . . ?
C520 C521 O504 118.9(3) . . ?
C520 C521 C522 121.8(3) . . ?
O504 C521 C522 119.3(3) . . ?
C523 C522 C521 120.3(3) . . ?
C523 C522 H522 119.8 . . ?
C521 C522 H522 119.8 . . ?
C522 C523 C524 121.3(3) . . ?
C522 C523 H523 119.4 . . ?
C524 C523 H523 119.4 . . ?
C516 C524 C523 121.2(3) . . ?
C516 C524 C525 120.9(3) . . ?
C523 C524 C525 117.9(3) . . ?
C519 C525 C520 122.8(3) . . ?
C519 C525 C524 117.0(3) . . ?
C520 C525 C524 120.2(3) . . ?
C516 C526 C420 120.5(3) . . ?
C516 C526 H52A 107.2 . . ?
C420 C526 H52A 107.2 . . ?
C516 C526 H52B 107.2 . . ?
C420 C526 H52B 107.2 . . ?
H52A C526 H52B 106.8 . . ?
O503 C527 C529 107.5(4) . . ?
O503 C527 H52C 110.2 . . ?
C529 C527 H52C 110.2 . . ?
O503 C527 H52D 110.2 . . ?
C529 C527 H52D 110.2 . . ?
H52C C527 H52D 108.5 . . ?
O504 C528 C530 110.4(3) . . ?
O504 C528 H52E 109.6 . . ?
C530 C528 H52E 109.6 . . ?
O504 C528 H52F 109.6 . . ?
C530 C528 H52F 109.6 . . ?
H52E C528 H52F 108.1 . . ?
C527 C529 H52G 109.5 . . ?
C527 C529 H52H 109.5 . . ?
H52G C529 H52H 109.5 . . ?
C527 C529 H52I 109.5 . . ?
H52G C529 H52I 109.5 . . ?
H52H C529 H52I 109.5 . . ?
C528 C530 H53A 109.5 . . ?
C528 C530 H53B 109.5 . . ?
H53A C530 H53B 109.5 . . ?
C528 C530 H53C 109.5 . . ?
H53A C530 H53C 109.5 . . ?
H53B C530 H53C 109.5 . . ?
C602 C601 C609 118.7(3) . . ?
C602 C601 C611 118.4(4) . . ?
C609 C601 C611 122.9(4) . . ?
O601 C602 C601 116.2(3) . . ?
O601 C602 C603 122.3(4) . . ?
C601 C602 C603 121.4(4) . . ?
C604 C603 C602 119.7(4) . . ?
C604 C603 H603 120.2 . . ?
C602 C603 H603 120.2 . . ?
C603 C604 C610 122.2(3) . . ?
C603 C604 H604 118.9 . . ?
C610 C604 H604 118.9 . . ?
C606 C605 C610 118.5(3) . . ?
C606 C605 C111 119.6(3) . . ?
C610 C605 C111 121.8(3) . . ?
C607 C606 C605 121.2(4) . . ?
C607 C606 O602 120.4(4) . . ?
C605 C606 O602 118.4(3) . . ?
C608 C607 C606 121.4(4) . . ?
C608 C607 H607 119.3 . . ?
C606 C607 H607 119.3 . . ?
C607 C608 C609 121.3(4) . . ?
C607 C608 H608 119.3 . . ?
C609 C608 H608 119.3 . . ?
C601 C609 C608 122.5(4) . . ?
C601 C609 C610 120.9(3) . . ?
C608 C609 C610 116.6(4) . . ?
C604 C610 C605 122.0(3) . . ?
C604 C610 C609 117.1(4) . . ?
C605 C610 C609 121.0(3) . . ?
C601 C611 C505 115.9(3) . . ?
C601 C611 H61A 108.3 . . ?
C505 C611 H61A 108.3 . . ?
C601 C611 H61B 108.3 . . ?
C505 C611 H61B 108.3 . . ?
H61A C611 H61B 107.4 . . ?
O601 C612 C614 108.4(3) . . ?
O601 C612 H61C 110 . . ?
C614 C612 H61C 110 . . ?
O601 C612 H61D 110 . . ?
C614 C612 H61D 110 . . ?
H61C C612 H61D 108.4 . . ?
C615 C613 O602 112.5(9) . . ?
C615 C613 H61E 109.1 . . ?
O602 C613 H61E 109.1 . . ?
C615 C613 H61F 109.1 . . ?
O602 C613 H61F 109.1 . . ?
H61E C613 H61F 107.8 . . ?
C613 C615 H61G 109.5 . . ?
C613 C615 H61H 109.5 . . ?
H61G C615 H61H 109.5 . . ?
C613 C615 H61I 109.5 . . ?
H61G C615 H61I 109.5 . . ?
H61H C615 H61I 109.5 . . ?
C632 C631 O602 118.5(8) . . ?
C632 C631 H63A 107.7 . . ?
O602 C631 H63A 107.7 . . ?
C632 C631 H63B 107.7 . . ?
O602 C631 H63B 107.7 . . ?
H63A C631 H63B 107.1 . . ?
C631 C632 H63C 109.5 . . ?
C631 C632 H63D 109.5 . . ?
H63C C632 H63D 109.5 . . ?
C631 C632 H63E 109.5 . . ?
H63C C632 H63E 109.5 . . ?
H63D C632 H63E 109.5 . . ?
C612 C614 H61J 109.5 . . ?
C612 C614 H61K 109.5 . . ?
H61J C614 H61K 109.5 . . ?
C612 C614 H61L 109.5 . . ?
H61J C614 H61L 109.5 . . ?
H61K C614 H61L 109.5 . . ?
C617 C616 C624 118.3(3) . . ?
C617 C616 C626 119.8(3) . . ?
C624 C616 C626 121.9(3) . . ?
O603 C617 C616 117.2(3) . . ?
O603 C617 C618 121.2(3) . . ?
C616 C617 C618 121.6(3) . . ?
C619 C618 C617 120.3(3) . . ?
C619 C618 H618 119.9 . . ?
C617 C618 H618 119.9 . . ?
C618 C619 C625 121.4(3) . . ?
C618 C619 H619 119.3 . . ?
C625 C619 H619 119.3 . . ?
C621 C620 C625 118.6(3) . . ?
C621 C620 C126 119.5(3) . . ?
C625 C620 C126 121.9(3) . . ?
O604 C621 C620 116.8(3) . . ?
O604 C621 C622 122.5(3) . . ?
C620 C621 C622 120.8(3) . . ?
C623 C622 C621 121.1(3) . . ?
C623 C622 H622 119.5 . . ?
C621 C622 H622 119.5 . . ?
C622 C623 C624 121.2(3) . . ?
C622 C623 H623 119.4 . . ?
C624 C623 H623 119.4 . . ?
C623 C624 C616 122.1(3) . . ?
C623 C624 C625 117.1(3) . . ?
C616 C624 C625 120.8(3) . . ?
C619 C625 C620 121.6(3) . . ?
C619 C625 C624 117.4(3) . . ?
C620 C625 C624 121.0(3) . . ?
C616 C626 C520 115.7(3) . . ?
C616 C626 H62A 108.3 . . ?
C520 C626 H62A 108.3 . . ?
C616 C626 H62B 108.3 . . ?
C520 C626 H62B 108.3 . . ?
H62A C626 H62B 107.4 . . ?
O603 C627 C629 112.0(4) . . ?
O603 C627 H62C 109.2 . . ?
C629 C627 H62C 109.2 . . ?
O603 C627 H62D 109.2 . . ?
C629 C627 H62D 109.2 . . ?
H62C C627 H62D 107.9 . . ?
O604 C628 C630 106.1(4) . . ?
O604 C628 H62E 110.5 . . ?
C630 C628 H62E 110.5 . . ?
O604 C628 H62F 110.5 . . ?
C630 C628 H62F 110.5 . . ?
H62E C628 H62F 108.7 . . ?
C627 C629 H62G 109.5 . . ?
C627 C629 H62H 109.5 . . ?
H62G C629 H62H 109.5 . . ?
C627 C629 H62I 109.5 . . ?
H62G C629 H62I 109.5 . . ?
H62H C629 H62I 109.5 . . ?
C628 C630 H63F 109.5 . . ?
C628 C630 H63G 109.5 . . ?
H63F C630 H63G 109.5 . . ?
C628 C630 H63H 109.5 . . ?
H63F C630 H63H 109.5 . . ?
H63G C630 H63H 109.5 . . ?
C102 O101 C112 118.0(3) . . ?
C106 O102 C113 119.5(3) . . ?
C117 O103 C127 117.9(3) . . ?
C121 O104 C128 119.2(3) . . ?
C206 O201 C213 117.7(3) . . ?
C202 O210 C212 118.3(3) . . ?
C217 O203 C227 119.5(3) . . ?
C221 O204 C228 117.5(3) . . ?
C302 O301 C312 114.8(2) . . ?
C306 O302 C313 119.2(3) . . ?
C317 O303 C327 115.4(3) . . ?
C321 O304 C328 119.6(3) . . ?
C402 O401 C412 119.0(3) . . ?
C413 O402 C406 122.7(4) . . ?
C417 O403 C727 118.7(3) . . ?
C417 O403 C427 118.7(3) . . ?
C428 O404 C421 116.6(3) . . ?
C502 O501 C512 117.7(3) . . ?
C506 O502 C513 114.5(3) . . ?
C517 O503 C527 119.1(3) . . ?
C521 O504 C528 115.2(3) . . ?
C602 O601 C612 118.0(3) . . ?
C606 O602 C613 123.3(6) . . ?
C606 O602 C631 115.0(5) . . ?
C617 O603 C627 117.7(3) . . ?
C621 O604 C628 119.1(3) . . ?
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
C101 C102 1.383(5) . ?
C101 C109 1.419(5) . ?
C101 C111 1.519(5) . ?
C102 O101 1.377(4) . ?
C102 C103 1.413(5) . ?
C103 C104 1.347(5) . ?
C103 H103 0.95 . ?
C104 C110 1.425(5) . ?
C104 H104 0.95 . ?
C105 C106 1.395(5) . ?
C105 C110 1.412(5) . ?
C105 C211 1.518(5) . ?
C106 O102 1.366(4) . ?
C106 C107 1.410(5) . ?
C107 C108 1.350(5) . ?
C107 H107 0.95 . ?
C108 C109 1.417(5) . ?
C108 H108 0.95 . ?
C109 C110 1.440(5) . ?
C111 C605 1.513(5) . ?
C111 H11A 0.99 . ?
C111 H11B 0.99 . ?
C112 O101 1.440(4) . ?
C112 C114 1.509(6) . ?
C112 H11C 0.99 . ?
C112 H11D 0.99 . ?
C113 O102 1.429(5) . ?
C113 C115 1.498(6) . ?
C113 H11E 0.99 . ?
C113 H11F 0.99 . ?
C114 H11G 0.98 . ?
C114 H11H 0.98 . ?
C114 H11I 0.98 . ?
C115 H11J 0.98 . ?
C115 H11K 0.98 . ?
C115 H11L 0.98 . ?
C116 C117 1.391(4) . ?
C116 C124 1.420(5) . ?
C116 C126 1.518(5) . ?
C117 O103 1.366(4) . ?
C117 C118 1.412(5) . ?
C118 C119 1.346(5) . ?
C118 H118 0.95 . ?
C119 C125 1.416(4) . ?
C119 H119 0.95 . ?
C120 C121 1.379(4) . ?
C120 C125 1.413(5) . ?
C120 C226 1.524(5) . ?
C121 O104 1.374(4) . ?
C121 C122 1.407(5) . ?
C122 C123 1.359(5) . ?
C122 H122 0.95 . ?
C123 C124 1.422(4) . ?
C123 H123 0.95 . ?
C124 C125 1.438(5) . ?
C126 C620 1.527(5) . ?
C126 H12A 0.99 . ?
C126 H12B 0.99 . ?
C127 O103 1.442(4) . ?
C127 C129 1.472(6) . ?
C127 H12C 0.99 . ?
C127 H12D 0.99 . ?
C128 O104 1.426(4) . ?
C128 C130 1.503(6) . ?
C128 H12E 0.99 . ?
C128 H12F 0.99 . ?
C129 H12G 0.98 . ?
C129 H12H 0.98 . ?
C129 H12I 0.98 . ?
C130 H13A 0.98 . ?
C130 H13B 0.98 . ?
C130 H13C 0.98 . ?
C201 C202 1.375(4) . ?
C201 C209 1.432(4) . ?
C201 C211 1.519(4) . ?
C202 O210 1.386(4) . ?
C202 C203 1.401(4) . ?
C203 C204 1.362(4) . ?
C203 H203 0.95 . ?
C204 C210 1.411(4) . ?
C204 H204 0.95 . ?
C205 C206 1.376(4) . ?
C205 C210 1.431(4) . ?
C205 C311 1.523(4) . ?
C206 O201 1.377(4) . ?
C206 C207 1.408(4) . ?
C207 C208 1.354(4) . ?
C207 H207 0.95 . ?
C208 C209 1.405(4) . ?
C208 H208 0.95 . ?
C209 C210 1.441(4) . ?
C211 H21A 0.99 . ?
C211 H21B 0.99 . ?
C212 O210 1.420(4) . ?
C212 C214 1.504(5) . ?
C212 H21C 0.99 . ?
C212 H21D 0.99 . ?
C213 O201 1.411(5) . ?
C213 C215 1.482(5) . ?
C213 H21E 0.99 . ?
C213 H21F 0.99 . ?
C214 H21I 0.98 . ?
C214 H21L 0.98 . ?
C214 H21M 0.98 . ?
C215 H21N 0.98 . ?
C215 H21G 0.98 . ?
C215 H21H 0.98 . ?
C216 C217 1.377(5) . ?
C216 C224 1.427(5) . ?
C216 C226 1.517(5) . ?
C217 O203 1.372(4) . ?
C217 C218 1.407(5) . ?
C218 C219 1.367(5) . ?
C218 H218 0.95 . ?
C219 C225 1.405(5) . ?
C219 H219 0.95 . ?
C220 C221 1.379(5) . ?
C220 C225 1.429(5) . ?
C220 C326 1.519(5) . ?
C221 O204 1.373(4) . ?
C221 C222 1.412(5) . ?
C222 C223 1.360(5) . ?
C222 H222 0.95 . ?
C223 C224 1.413(5) . ?
C223 H223 0.95 . ?
C224 C225 1.436(5) . ?
C226 H22A 0.99 . ?
C226 H22B 0.99 . ?
C227 O203 1.396(4) . ?
C227 C229 1.499(5) . ?
C227 H22C 0.99 . ?
C227 H22D 0.99 . ?
C228 O204 1.415(5) . ?
C228 C230 1.439(6) . ?
C228 H22E 0.99 . ?
C228 H22F 0.99 . ?
C229 H22G 0.98 . ?
C229 H22H 0.98 . ?
C229 H22I 0.98 . ?
C230 H23A 0.98 . ?
C230 H23B 0.98 . ?
C230 H23C 0.98 . ?
C301 C302 1.362(5) . ?
C301 C309 1.440(4) . ?
C301 C311 1.520(4) . ?
C302 O301 1.383(4) . ?
C302 C303 1.416(5) . ?
C303 C304 1.367(5) . ?
C303 H303 0.95 . ?
C304 C310 1.396(5) . ?
C304 H304 0.95 . ?
C305 C306 1.381(5) . ?
C305 C310 1.433(4) . ?
C305 C411 1.526(4) . ?
C306 O302 1.386(4) . ?
C306 C307 1.407(5) . ?
C307 C308 1.368(4) . ?
C307 H307 0.95 . ?
C308 C309 1.391(5) . ?
C308 H308 0.95 . ?
C309 C310 1.448(4) . ?
C311 H31A 0.99 . ?
C311 H31B 0.99 . ?
C312 O301 1.438(4) . ?
C312 C314 1.480(5) . ?
C312 H31C 0.99 . ?
C312 H31D 0.99 . ?
C313 O302 1.413(4) . ?
C313 C315 1.519(5) . ?
C313 H31E 0.99 . ?
C313 H31F 0.99 . ?
C314 H31G 0.98 . ?
C314 H31H 0.98 . ?
C314 H31I 0.98 . ?
C315 H31J 0.98 . ?
C315 H31K 0.98 . ?
C315 H31L 0.98 . ?
C316 C317 1.370(5) . ?
C316 C324 1.426(5) . ?
C316 C326 1.522(5) . ?
C317 O303 1.379(4) . ?
C317 C318 1.413(5) . ?
C318 C319 1.364(5) . ?
C318 H318 0.95 . ?
C319 C325 1.405(5) . ?
C319 H319 0.95 . ?
C320 C321 1.390(5) . ?
C320 C325 1.426(5) . ?
C320 C426 1.521(5) . ?
C321 O304 1.376(4) . ?
C321 C322 1.408(5) . ?
C322 C323 1.367(5) . ?
C322 H322 0.95 . ?
C323 C324 1.398(5) . ?
C323 H323 0.95 . ?
C324 C325 1.444(5) . ?
C326 H32A 0.99 . ?
C326 H32B 0.99 . ?
C327 O303 1.427(5) . ?
C327 C329 1.477(6) . ?
C327 H32C 0.99 . ?
C327 H32D 0.99 . ?
C328 O304 1.445(5) . ?
C328 C330 1.513(6) . ?
C328 H32E 0.99 . ?
C328 H32F 0.99 . ?
C329 H32G 0.98 . ?
C329 H32H 0.98 . ?
C329 H32I 0.98 . ?
C330 H33A 0.98 . ?
C330 H33B 0.98 . ?
C330 H33C 0.98 . ?
C401 C402 1.380(5) . ?
C401 C409 1.423(5) . ?
C401 C411 1.527(4) . ?
C402 O401 1.379(4) . ?
C402 C403 1.415(5) . ?
C403 C404 1.355(5) . ?
C403 H403 0.95 . ?
C404 C410 1.406(5) . ?
C404 H404 0.95 . ?
C405 C406 1.368(5) . ?
C405 C410 1.425(5) . ?
C405 C511 1.525(5) . ?
C406 O402 1.399(5) . ?
C406 C407 1.405(5) . ?
C407 C408 1.368(5) . ?
C407 H407 0.95 . ?
C408 C409 1.401(5) . ?
C408 H408 0.95 . ?
C409 C410 1.442(5) . ?
C411 H41A 0.99 . ?
C411 H41B 0.99 . ?
C412 O401 1.430(5) . ?
C412 C414 1.499(6) . ?
C412 H41C 0.99 . ?
C412 H41D 0.99 . ?
C413 O402 1.394(6) . ?
C413 C415 1.436(9) . ?
C413 H41E 0.99 . ?
C413 H41F 0.99 . ?
C414 H41G 0.98 . ?
C414 H41H 0.98 . ?
C414 H41I 0.98 . ?
C415 H41J 0.98 . ?
C415 H41K 0.98 . ?
C415 H41L 0.98 . ?
C416 C417 1.396(5) . ?
C416 C424 1.421(5) . ?
C416 C426 1.518(5) . ?
C417 O403 1.380(4) . ?
C417 C418 1.395(5) . ?
C418 C419 1.367(5) . ?
C418 H418 0.95 . ?
C419 C425 1.405(5) . ?
C419 H419 0.95 . ?
C420 C421 1.373(5) . ?
C420 C425 1.434(5) . ?
C420 C526 1.525(5) . ?
C421 O404 1.389(4) . ?
C421 C422 1.409(5) . ?
C422 C423 1.360(5) . ?
C422 H422 0.95 . ?
C423 C424 1.411(5) . ?
C423 H423 0.95 . ?
C424 C425 1.435(5) . ?
C426 H42A 0.99 . ?
C426 H42B 0.99 . ?
C428 O404 1.382(5) . ?
C428 C430 1.486(5) . ?
C428 H42E 0.99 . ?
C428 H42F 0.99 . ?
C427 C429 1.410(11) . ?
C427 O403 1.429(5) . ?
C427 H42C 0.99 . ?
C427 H42D 0.99 . ?
C429 H42G 0.98 . ?
C429 H42H 0.98 . ?
C429 H42I 0.98 . ?
C727 O403 1.429(5) . ?
C727 C729 1.479(14) . ?
C727 H42L 0.99 . ?
C727 H42M 0.99 . ?
C729 H72A 0.98 . ?
C729 H72B 0.98 . ?
C729 H72C 0.98 . ?
C430 H43A 0.98 . ?
C430 H43B 0.98 . ?
C430 H43C 0.98 . ?
C501 C502 1.392(5) . ?
C501 C509 1.429(5) . ?
C501 C511 1.520(5) . ?
C502 O501 1.376(4) . ?
C502 C503 1.398(5) . ?
C503 C504 1.354(5) . ?
C503 H503 0.95 . ?
C504 C510 1.416(5) . ?
C504 H504 0.95 . ?
C505 C506 1.372(6) . ?
C505 C510 1.432(5) . ?
C505 C611 1.522(6) . ?
C506 C507 1.391(6) . ?
C506 O502 1.394(5) . ?
C507 C508 1.365(5) . ?
C507 H507 0.95 . ?
C508 C509 1.413(5) . ?
C508 H508 0.95 . ?
C509 C510 1.432(5) . ?
C511 H51A 0.99 . ?
C511 H51B 0.99 . ?
C512 O501 1.443(4) . ?
C512 C514 1.504(6) . ?
C512 H51C 0.99 . ?
C512 H51D 0.99 . ?
C513 O502 1.440(5) . ?
C513 C515 1.491(6) . ?
C513 H51E 0.99 . ?
C513 H51F 0.99 . ?
C514 H51G 0.98 . ?
C514 H51H 0.98 . ?
C514 H51I 0.98 . ?
C515 H51J 0.98 . ?
C515 H51K 0.98 . ?
C515 H51L 0.98 . ?
C516 C517 1.384(5) . ?
C516 C524 1.416(5) . ?
C516 C526 1.523(5) . ?
C517 O503 1.378(4) . ?
C517 C518 1.410(5) . ?
C518 C519 1.360(5) . ?
C518 H518 0.95 . ?
C519 C525 1.410(5) . ?
C519 H519 0.95 . ?
C520 C521 1.374(5) . ?
C520 C525 1.429(5) . ?
C520 C626 1.522(5) . ?
C521 O504 1.380(4) . ?
C521 C522 1.416(5) . ?
C522 C523 1.358(5) . ?
C522 H522 0.95 . ?
C523 C524 1.417(5) . ?
C523 H523 0.95 . ?
C524 C525 1.440(5) . ?
C526 H52A 0.99 . ?
C526 H52B 0.99 . ?
C527 O503 1.424(5) . ?
C527 C529 1.501(6) . ?
C527 H52C 0.99 . ?
C527 H52D 0.99 . ?
C528 O504 1.429(5) . ?
C528 C530 1.484(6) . ?
C528 H52E 0.99 . ?
C528 H52F 0.99 . ?
C529 H52G 0.98 . ?
C529 H52H 0.98 . ?
C529 H52I 0.98 . ?
C530 H53A 0.98 . ?
C530 H53B 0.98 . ?
C530 H53C 0.98 . ?
C601 C602 1.391(6) . ?
C601 C609 1.409(6) . ?
C601 C611 1.520(5) . ?
C602 O601 1.374(5) . ?
C602 C603 1.407(5) . ?
C603 C604 1.363(5) . ?
C603 H603 0.95 . ?
C604 C610 1.417(5) . ?
C604 H604 0.95 . ?
C605 C606 1.391(5) . ?
C605 C610 1.421(5) . ?
C606 C607 1.382(6) . ?
C606 O602 1.396(5) . ?
C607 C608 1.361(6) . ?
C607 H607 0.95 . ?
C608 C609 1.432(6) . ?
C608 H608 0.95 . ?
C609 C610 1.438(5) . ?
C611 H61A 0.99 . ?
C611 H61B 0.99 . ?
C612 O601 1.439(5) . ?
C612 C614 1.488(6) . ?
C612 H61C 0.99 . ?
C612 H61D 0.99 . ?
C613 C615 1.351(14) . ?
C613 O602 1.438(12) . ?
C613 H61E 0.99 . ?
C613 H61F 0.99 . ?
C615 H61G 0.98 . ?
C615 H61H 0.98 . ?
C615 H61I 0.98 . ?
C631 C632 1.431(14) . ?
C631 O602 1.498(10) . ?
C631 H63A 0.99 . ?
C631 H63B 0.99 . ?
C632 H63C 0.98 . ?
C632 H63D 0.98 . ?
C632 H63E 0.98 . ?
C614 H61J 0.98 . ?
C614 H61K 0.98 . ?
C614 H61L 0.98 . ?
C616 C617 1.379(4) . ?
C616 C624 1.425(5) . ?
C616 C626 1.514(4) . ?
C617 O603 1.377(4) . ?
C617 C618 1.409(5) . ?
C618 C619 1.364(5) . ?
C618 H618 0.95 . ?
C619 C625 1.418(4) . ?
C619 H619 0.95 . ?
C620 C621 1.381(5) . ?
C620 C625 1.421(5) . ?
C621 O604 1.371(4) . ?
C621 C622 1.409(5) . ?
C622 C623 1.357(5) . ?
C622 H622 0.95 . ?
C623 C624 1.423(4) . ?
C623 H623 0.95 . ?
C624 C625 1.433(5) . ?
C626 H62A 0.99 . ?
C626 H62B 0.99 . ?
C627 O603 1.414(5) . ?
C627 C629 1.446(6) . ?
C627 H62C 0.99 . ?
C627 H62D 0.99 . ?
C628 O604 1.401(5) . ?
C628 C630 1.514(7) . ?
C628 H62E 0.99 . ?
C628 H62F 0.99 . ?
C629 H62G 0.98 . ?
C629 H62H 0.98 . ?
C629 H62I 0.98 . ?
C630 H63F 0.98 . ?
C630 H63G 0.98 . ?
C630 H63H 0.98 . ?
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
C109 C101 C102 O101 178.4(3) . . . . ?
C111 C101 C102 O101 3.2(5) . . . . ?
C109 C101 C102 C103 -2.1(5) . . . . ?
C111 C101 C102 C103 -177.3(3) . . . . ?
O101 C102 C103 C104 179.9(3) . . . . ?
C101 C102 C103 C104 0.4(5) . . . . ?
C102 C103 C104 C110 0.0(5) . . . . ?
C110 C105 C106 O102 178.6(3) . . . . ?
C211 C105 C106 O102 1.9(4) . . . . ?
C110 C105 C106 C107 -1.8(5) . . . . ?
C211 C105 C106 C107 -178.5(3) . . . . ?
O102 C106 C107 C108 178.5(3) . . . . ?
C105 C106 C107 C108 -1.1(5) . . . . ?
C106 C107 C108 C109 2.0(5) . . . . ?
C107 C108 C109 C101 177.6(3) . . . . ?
C107 C108 C109 C110 0.1(5) . . . . ?
C102 C101 C109 C108 -173.9(3) . . . . ?
C111 C101 C109 C108 1.2(5) . . . . ?
C102 C101 C109 C110 3.5(5) . . . . ?
C111 C101 C109 C110 178.5(3) . . . . ?
C106 C105 C110 C104 -173.5(3) . . . . ?
C211 C105 C110 C104 3.0(5) . . . . ?
C106 C105 C110 C109 4.0(4) . . . . ?
C211 C105 C110 C109 -179.5(3) . . . . ?
C103 C104 C110 C105 178.8(3) . . . . ?
C103 C104 C110 C109 1.2(5) . . . . ?
C108 C109 C110 C105 -3.1(4) . . . . ?
C101 C109 C110 C105 179.4(3) . . . . ?
C108 C109 C110 C104 174.5(3) . . . . ?
C101 C109 C110 C104 -3.0(4) . . . . ?
C102 C101 C111 C605 -126.8(4) . . . . ?
C109 C101 C111 C605 58.2(5) . . . . ?
C124 C116 C117 O103 177.8(3) . . . . ?
C126 C116 C117 O103 -5.6(4) . . . . ?
C124 C116 C117 C118 -3.4(5) . . . . ?
C126 C116 C117 C118 173.3(3) . . . . ?
O103 C117 C118 C119 -176.8(3) . . . . ?
C116 C117 C118 C119 4.5(5) . . . . ?
C117 C118 C119 C125 0.0(5) . . . . ?
C125 C120 C121 O104 177.5(3) . . . . ?
C226 C120 C121 O104 -4.9(4) . . . . ?
C125 C120 C121 C122 -3.3(5) . . . . ?
C226 C120 C121 C122 174.4(3) . . . . ?
O104 C121 C122 C123 -176.4(3) . . . . ?
C120 C121 C122 C123 4.4(5) . . . . ?
C121 C122 C123 C124 0.0(5) . . . . ?
C117 C116 C124 C123 177.4(3) . . . . ?
C126 C116 C124 C123 0.9(5) . . . . ?
C117 C116 C124 C125 -1.9(5) . . . . ?
C126 C116 C124 C125 -178.4(3) . . . . ?
C122 C123 C124 C116 175.6(3) . . . . ?
C122 C123 C124 C125 -5.1(5) . . . . ?
C121 C120 C125 C119 177.3(3) . . . . ?
C226 C120 C125 C119 -0.2(5) . . . . ?
C121 C120 C125 C124 -2.1(5) . . . . ?
C226 C120 C125 C124 -179.6(3) . . . . ?
C118 C119 C125 C120 175.5(3) . . . . ?
C118 C119 C125 C124 -5.1(5) . . . . ?
C116 C124 C125 C120 -174.6(3) . . . . ?
C123 C124 C125 C120 6.1(4) . . . . ?
C116 C124 C125 C119 6.0(4) . . . . ?
C123 C124 C125 C119 -173.3(3) . . . . ?
C117 C116 C126 C620 125.7(3) . . . . ?
C124 C116 C126 C620 -57.8(4) . . . . ?
C209 C201 C202 O210 179.9(3) . . . . ?
C211 C201 C202 O210 3.8(5) . . . . ?
C209 C201 C202 C203 -1.4(5) . . . . ?
C211 C201 C202 C203 -177.5(3) . . . . ?
C201 C202 C203 C204 0.5(5) . . . . ?
O210 C202 C203 C204 179.0(3) . . . . ?
C202 C203 C204 C210 0.4(5) . . . . ?
C210 C205 C206 O201 175.5(3) . . . . ?
C311 C205 C206 O201 -2.4(5) . . . . ?
C210 C205 C206 C207 -1.6(5) . . . . ?
C311 C205 C206 C207 -179.5(3) . . . . ?
C205 C206 C207 C208 0.1(5) . . . . ?
O201 C206 C207 C208 -176.9(3) . . . . ?
C206 C207 C208 C209 0.8(5) . . . . ?
C207 C208 C209 C201 178.4(3) . . . . ?
C207 C208 C209 C210 -0.3(5) . . . . ?
C202 C201 C209 C208 -177.1(3) . . . . ?
C211 C201 C209 C208 -1.1(5) . . . . ?
C202 C201 C209 C210 1.6(5) . . . . ?
C211 C201 C209 C210 177.6(3) . . . . ?
C203 C204 C210 C205 178.9(3) . . . . ?
C203 C204 C210 C209 -0.1(5) . . . . ?
C206 C205 C210 C204 -176.9(3) . . . . ?
C311 C205 C210 C204 1.0(5) . . . . ?
C206 C205 C210 C209 2.1(5) . . . . ?
C311 C205 C210 C209 180.0(3) . . . . ?
C208 C209 C210 C204 177.9(3) . . . . ?
C201 C209 C210 C204 -0.8(4) . . . . ?
C208 C209 C210 C205 -1.1(5) . . . . ?
C201 C209 C210 C205 -179.9(3) . . . . ?
C106 C105 C211 C201 -131.6(3) . . . . ?
C110 C105 C211 C201 51.8(4) . . . . ?
C202 C201 C211 C105 -126.1(4) . . . . ?
C209 C201 C211 C105 57.9(4) . . . . ?
C224 C216 C217 O203 -177.7(3) . . . . ?
C226 C216 C217 O203 -1.1(5) . . . . ?
C224 C216 C217 C218 2.4(6) . . . . ?
C226 C216 C217 C218 179.1(3) . . . . ?
O203 C217 C218 C219 -179.4(4) . . . . ?
C216 C217 C218 C219 0.5(6) . . . . ?
C217 C218 C219 C225 -2.4(6) . . . . ?
C225 C220 C221 O204 -174.0(3) . . . . ?
C326 C220 C221 O204 1.2(5) . . . . ?
C225 C220 C221 C222 2.8(6) . . . . ?
C326 C220 C221 C222 178.0(4) . . . . ?
O204 C221 C222 C223 176.7(4) . . . . ?
C220 C221 C222 C223 0.0(6) . . . . ?
C221 C222 C223 C224 -1.3(6) . . . . ?
C222 C223 C224 C216 -178.1(4) . . . . ?
C222 C223 C224 C225 -0.4(5) . . . . ?
C217 C216 C224 C223 174.3(3) . . . . ?
C226 C216 C224 C223 -2.3(5) . . . . ?
C217 C216 C224 C225 -3.5(5) . . . . ?
C226 C216 C224 C225 180.0(3) . . . . ?
C218 C219 C225 C220 -178.0(3) . . . . ?
C218 C219 C225 C224 1.4(5) . . . . ?
C221 C220 C225 C219 175.0(3) . . . . ?
C326 C220 C225 C219 -0.1(5) . . . . ?
C221 C220 C225 C224 -4.4(5) . . . . ?
C326 C220 C225 C224 -179.5(3) . . . . ?
C223 C224 C225 C219 -176.2(3) . . . . ?
C216 C224 C225 C219 1.6(5) . . . . ?
C223 C224 C225 C220 3.2(5) . . . . ?
C216 C224 C225 C220 -179.0(3) . . . . ?
C217 C216 C226 C120 125.4(4) . . . . ?
C224 C216 C226 C120 -58.1(5) . . . . ?
C121 C120 C226 C216 129.3(3) . . . . ?
C125 C120 C226 C216 -53.1(4) . . . . ?
C309 C301 C302 O301 177.0(2) . . . . ?
C311 C301 C302 O301 0.0(4) . . . . ?
C309 C301 C302 C303 0.2(4) . . . . ?
C311 C301 C302 C303 -176.8(3) . . . . ?
C301 C302 C303 C304 0.2(5) . . . . ?
O301 C302 C303 C304 -176.5(3) . . . . ?
C302 C303 C304 C310 -0.5(5) . . . . ?
C310 C305 C306 O302 175.6(3) . . . . ?
C411 C305 C306 O302 -3.1(4) . . . . ?
C310 C305 C306 C307 -4.7(5) . . . . ?
C411 C305 C306 C307 176.6(3) . . . . ?
C305 C306 C307 C308 3.0(5) . . . . ?
O302 C306 C307 C308 -177.3(3) . . . . ?
C306 C307 C308 C309 1.4(5) . . . . ?
C307 C308 C309 C301 178.5(3) . . . . ?
C307 C308 C309 C310 -3.8(4) . . . . ?
C302 C301 C309 C308 177.2(3) . . . . ?
C311 C301 C309 C308 -5.9(4) . . . . ?
C302 C301 C309 C310 -0.5(4) . . . . ?
C311 C301 C309 C310 176.4(3) . . . . ?
C303 C304 C310 C305 -179.2(3) . . . . ?
C303 C304 C310 C309 0.2(4) . . . . ?
C306 C305 C310 C304 -178.4(3) . . . . ?
C411 C305 C310 C304 0.3(4) . . . . ?
C306 C305 C310 C309 2.2(4) . . . . ?
C411 C305 C310 C309 -179.1(3) . . . . ?
C308 C309 C310 C304 -177.5(3) . . . . ?
C301 C309 C310 C304 0.3(4) . . . . ?
C308 C309 C310 C305 2.0(4) . . . . ?
C301 C309 C310 C305 179.7(3) . . . . ?
C302 C301 C311 C205 -65.2(4) . . . . ?
C309 C301 C311 C205 117.8(3) . . . . ?
C206 C205 C311 C301 -48.1(5) . . . . ?
C210 C205 C311 C301 134.0(3) . . . . ?
C324 C316 C317 O303 -172.6(3) . . . . ?
C326 C316 C317 O303 3.9(4) . . . . ?
C324 C316 C317 C318 3.9(5) . . . . ?
C326 C316 C317 C318 -179.6(3) . . . . ?
C316 C317 C318 C319 -0.1(5) . . . . ?
O303 C317 C318 C319 176.3(3) . . . . ?
C317 C318 C319 C325 -1.5(5) . . . . ?
C325 C320 C321 O304 -177.6(3) . . . . ?
C426 C320 C321 O304 0.3(4) . . . . ?
C325 C320 C321 C322 2.3(5) . . . . ?
C426 C320 C321 C322 -179.8(3) . . . . ?
O304 C321 C322 C323 -178.8(3) . . . . ?
C320 C321 C322 C323 1.3(5) . . . . ?
C321 C322 C323 C324 -3.0(5) . . . . ?
C322 C323 C324 C316 -178.4(3) . . . . ?
C322 C323 C324 C325 0.9(4) . . . . ?
C317 C316 C324 C323 173.3(3) . . . . ?
C326 C316 C324 C323 -3.1(5) . . . . ?
C317 C316 C324 C325 -6.0(4) . . . . ?
C326 C316 C324 C325 177.6(3) . . . . ?
C318 C319 C325 C320 -178.3(3) . . . . ?
C318 C319 C325 C324 -0.6(5) . . . . ?
C321 C320 C325 C319 173.3(3) . . . . ?
C426 C320 C325 C319 -4.5(5) . . . . ?
C321 C320 C325 C324 -4.3(4) . . . . ?
C426 C320 C325 C324 177.9(3) . . . . ?
C323 C324 C325 C319 -175.0(3) . . . . ?
C316 C324 C325 C319 4.4(4) . . . . ?
C323 C324 C325 C320 2.7(4) . . . . ?
C316 C324 C325 C320 -177.9(3) . . . . ?
C221 C220 C326 C316 51.3(5) . . . . ?
C225 C220 C326 C316 -133.7(3) . . . . ?
C317 C316 C326 C220 59.7(4) . . . . ?
C324 C316 C326 C220 -124.0(3) . . . . ?
C409 C401 C402 O401 -179.6(3) . . . . ?
C411 C401 C402 O401 2.4(4) . . . . ?
C409 C401 C402 C403 0.6(5) . . . . ?
C411 C401 C402 C403 -177.4(3) . . . . ?
O401 C402 C403 C404 178.4(3) . . . . ?
C401 C402 C403 C404 -1.8(5) . . . . ?
C402 C403 C404 C410 -0.2(5) . . . . ?
C410 C405 C406 O402 -175.0(3) . . . . ?
C511 C405 C406 O402 7.6(5) . . . . ?
C410 C405 C406 C407 1.4(5) . . . . ?
C511 C405 C406 C407 -175.9(3) . . . . ?
C405 C406 C407 C408 -1.7(6) . . . . ?
O402 C406 C407 C408 174.7(3) . . . . ?
C406 C407 C408 C409 -1.1(5) . . . . ?
C407 C408 C409 C401 -176.9(3) . . . . ?
C407 C408 C409 C410 3.8(5) . . . . ?
C402 C401 C409 C408 -176.6(3) . . . . ?
C411 C401 C409 C408 1.3(5) . . . . ?
C402 C401 C409 C410 2.5(4) . . . . ?
C411 C401 C409 C410 -179.5(3) . . . . ?
C403 C404 C410 C405 -177.9(3) . . . . ?
C403 C404 C410 C409 3.3(5) . . . . ?
C406 C405 C410 C404 -177.3(3) . . . . ?
C511 C405 C410 C404 0.0(5) . . . . ?
C406 C405 C410 C409 1.4(5) . . . . ?
C511 C405 C410 C409 178.7(3) . . . . ?
C408 C409 C410 C404 174.9(3) . . . . ?
C401 C409 C410 C404 -4.4(4) . . . . ?
C408 C409 C410 C405 -4.0(5) . . . . ?
C401 C409 C410 C405 176.8(3) . . . . ?
C306 C305 C411 C401 -116.5(4) . . . . ?
C310 C305 C411 C401 64.8(4) . . . . ?
C402 C401 C411 C305 -122.6(3) . . . . ?
C409 C401 C411 C305 59.5(4) . . . . ?
C424 C416 C417 O403 -178.6(3) . . . . ?
C426 C416 C417 O403 -0.7(5) . . . . ?
C424 C416 C417 C418 -1.1(5) . . . . ?
C426 C416 C417 C418 176.8(3) . . . . ?
O403 C417 C418 C419 -178.6(3) . . . . ?
C416 C417 C418 C419 4.1(6) . . . . ?
C417 C418 C419 C425 -1.7(6) . . . . ?
C425 C420 C421 O404 171.1(3) . . . . ?
C526 C420 C421 O404 -13.2(5) . . . . ?
C425 C420 C421 C422 -5.0(5) . . . . ?
C526 C420 C421 C422 170.8(3) . . . . ?
C420 C421 C422 C423 5.5(5) . . . . ?
O404 C421 C422 C423 -170.7(3) . . . . ?
C421 C422 C423 C424 0.9(5) . . . . ?
C422 C423 C424 C416 175.8(3) . . . . ?
C422 C423 C424 C425 -7.2(5) . . . . ?
C417 C416 C424 C423 172.7(3) . . . . ?
C426 C416 C424 C423 -5.1(5) . . . . ?
C417 C416 C424 C425 -4.2(5) . . . . ?
C426 C416 C424 C425 178.0(3) . . . . ?
C418 C419 C425 C420 178.5(3) . . . . ?
C418 C419 C425 C424 -3.4(5) . . . . ?
C421 C420 C425 C419 176.5(3) . . . . ?
C526 C420 C425 C419 0.9(5) . . . . ?
C421 C420 C425 C424 -1.6(5) . . . . ?
C526 C420 C425 C424 -177.2(3) . . . . ?
C423 C424 C425 C419 -170.7(3) . . . . ?
C416 C424 C425 C419 6.3(5) . . . . ?
C423 C424 C425 C420 7.5(5) . . . . ?
C416 C424 C425 C420 -175.5(3) . . . . ?
C417 C416 C426 C320 125.9(4) . . . . ?
C424 C416 C426 C320 -56.3(5) . . . . ?
C321 C320 C426 C416 120.3(4) . . . . ?
C325 C320 C426 C416 -61.9(4) . . . . ?
C509 C501 C502 O501 177.7(3) . . . . ?
C511 C501 C502 O501 1.6(5) . . . . ?
C509 C501 C502 C503 -2.5(5) . . . . ?
C511 C501 C502 C503 -178.6(3) . . . . ?
O501 C502 C503 C504 -179.7(3) . . . . ?
C501 C502 C503 C504 0.5(5) . . . . ?
C502 C503 C504 C510 1.5(5) . . . . ?
C510 C505 C506 C507 -2.4(6) . . . . ?
C611 C505 C506 C507 -179.4(4) . . . . ?
C510 C505 C506 O502 173.3(3) . . . . ?
C611 C505 C506 O502 -3.7(6) . . . . ?
C505 C506 C507 C508 0.8(7) . . . . ?
O502 C506 C507 C508 -174.8(4) . . . . ?
C506 C507 C508 C509 0.4(6) . . . . ?
C507 C508 C509 C501 177.8(4) . . . . ?
C507 C508 C509 C510 0.0(5) . . . . ?
C502 C501 C509 C508 -175.2(3) . . . . ?
C511 C501 C509 C508 0.9(5) . . . . ?
C502 C501 C509 C510 2.5(5) . . . . ?
C511 C501 C509 C510 178.5(3) . . . . ?
C503 C504 C510 C505 177.3(3) . . . . ?
C503 C504 C510 C509 -1.4(5) . . . . ?
C506 C505 C510 C504 -175.9(4) . . . . ?
C611 C505 C510 C504 1.1(5) . . . . ?
C506 C505 C510 C509 2.8(5) . . . . ?
C611 C505 C510 C509 179.8(3) . . . . ?
C508 C509 C510 C504 177.1(3) . . . . ?
C501 C509 C510 C504 -0.6(5) . . . . ?
C508 C509 C510 C505 -1.6(5) . . . . ?
C501 C509 C510 C505 -179.4(3) . . . . ?
C502 C501 C511 C405 -125.5(4) . . . . ?
C509 C501 C511 C405 58.4(5) . . . . ?
C406 C405 C511 C501 -128.1(4) . . . . ?
C410 C405 C511 C501 54.6(5) . . . . ?
C524 C516 C517 O503 -178.9(3) . . . . ?
C526 C516 C517 O503 -2.8(4) . . . . ?
C524 C516 C517 C518 1.5(5) . . . . ?
C526 C516 C517 C518 177.7(3) . . . . ?
O503 C517 C518 C519 -177.8(3) . . . . ?
C516 C517 C518 C519 1.7(5) . . . . ?
C517 C518 C519 C525 -2.2(5) . . . . ?
C525 C520 C521 O504 -174.2(3) . . . . ?
C626 C520 C521 O504 3.3(4) . . . . ?
C525 C520 C521 C522 2.3(4) . . . . ?
C626 C520 C521 C522 179.8(3) . . . . ?
C520 C521 C522 C523 1.3(5) . . . . ?
O504 C521 C522 C523 177.8(3) . . . . ?
C521 C522 C523 C524 -1.9(5) . . . . ?
C517 C516 C524 C523 174.3(3) . . . . ?
C526 C516 C524 C523 -1.7(4) . . . . ?
C517 C516 C524 C525 -4.3(4) . . . . ?
C526 C516 C524 C525 179.7(3) . . . . ?
C522 C523 C524 C516 -179.8(3) . . . . ?
C522 C523 C524 C525 -1.2(4) . . . . ?
C518 C519 C525 C520 179.8(3) . . . . ?
C518 C519 C525 C524 -0.5(4) . . . . ?
C521 C520 C525 C519 174.3(3) . . . . ?
C626 C520 C525 C519 -3.1(4) . . . . ?
C521 C520 C525 C524 -5.3(4) . . . . ?
C626 C520 C525 C524 177.2(3) . . . . ?
C516 C524 C525 C519 3.8(4) . . . . ?
C523 C524 C525 C519 -174.9(3) . . . . ?
C516 C524 C525 C520 -176.5(3) . . . . ?
C523 C524 C525 C520 4.8(4) . . . . ?
C517 C516 C526 C420 124.3(4) . . . . ?
C524 C516 C526 C420 -59.7(4) . . . . ?
C421 C420 C526 C516 130.5(4) . . . . ?
C425 C420 C526 C516 -54.0(5) . . . . ?
C609 C601 C602 O601 178.5(3) . . . . ?
C611 C601 C602 O601 -0.1(5) . . . . ?
C609 C601 C602 C603 0.9(6) . . . . ?
C611 C601 C602 C603 -177.8(4) . . . . ?
O601 C602 C603 C604 -180.0(3) . . . . ?
C601 C602 C603 C604 -2.5(6) . . . . ?
C602 C603 C604 C610 1.1(6) . . . . ?
C101 C111 C605 C606 -123.3(4) . . . . ?
C101 C111 C605 C610 59.6(5) . . . . ?
C610 C605 C606 C607 -0.5(6) . . . . ?
C111 C605 C606 C607 -177.7(4) . . . . ?
C610 C605 C606 O602 -177.2(3) . . . . ?
C111 C605 C606 O602 5.6(6) . . . . ?
C605 C606 C607 C608 -0.5(7) . . . . ?
O602 C606 C607 C608 176.2(4) . . . . ?
C606 C607 C608 C609 -0.2(7) . . . . ?
C602 C601 C609 C608 -178.5(3) . . . . ?
C611 C601 C609 C608 0.1(6) . . . . ?
C602 C601 C609 C610 2.0(6) . . . . ?
C611 C601 C609 C610 -179.4(4) . . . . ?
C607 C608 C609 C601 -177.7(4) . . . . ?
C607 C608 C609 C610 1.7(6) . . . . ?
C603 C604 C610 C605 -178.4(3) . . . . ?
C603 C604 C610 C609 1.7(5) . . . . ?
C606 C605 C610 C604 -177.8(3) . . . . ?
C111 C605 C610 C604 -0.7(5) . . . . ?
C606 C605 C610 C609 2.1(5) . . . . ?
C111 C605 C610 C609 179.3(3) . . . . ?
C601 C609 C610 C604 -3.3(5) . . . . ?
C608 C609 C610 C604 177.2(3) . . . . ?
C601 C609 C610 C605 176.8(3) . . . . ?
C608 C609 C610 C605 -2.7(5) . . . . ?
C602 C601 C611 C505 -55.6(5) . . . . ?
C609 C601 C611 C505 125.8(4) . . . . ?
C506 C505 C611 C601 -53.6(6) . . . . ?
C510 C505 C611 C601 129.5(4) . . . . ?
C624 C616 C617 O603 -178.1(3) . . . . ?
C626 C616 C617 O603 2.1(5) . . . . ?
C624 C616 C617 C618 0.2(5) . . . . ?
C626 C616 C617 C618 -179.6(3) . . . . ?
O603 C617 C618 C619 -179.1(3) . . . . ?
C616 C617 C618 C619 2.7(6) . . . . ?
C617 C618 C619 C625 -1.3(6) . . . . ?
C116 C126 C620 C621 122.7(3) . . . . ?
C116 C126 C620 C625 -60.5(4) . . . . ?
C625 C620 C621 O604 -178.9(3) . . . . ?
C126 C620 C621 O604 -1.9(5) . . . . ?
C625 C620 C621 C622 1.2(5) . . . . ?
C126 C620 C621 C622 178.2(3) . . . . ?
O604 C621 C622 C623 -178.2(3) . . . . ?
C620 C621 C622 C623 1.7(5) . . . . ?
C621 C622 C623 C624 -0.6(5) . . . . ?
C622 C623 C624 C616 177.2(3) . . . . ?
C622 C623 C624 C625 -3.2(5) . . . . ?
C617 C616 C624 C623 175.2(3) . . . . ?
C626 C616 C624 C623 -5.1(5) . . . . ?
C617 C616 C624 C625 -4.4(5) . . . . ?
C626 C616 C624 C625 175.3(3) . . . . ?
C618 C619 C625 C620 177.2(3) . . . . ?
C618 C619 C625 C624 -2.8(5) . . . . ?
C621 C620 C625 C619 174.9(3) . . . . ?
C126 C620 C625 C619 -2.0(5) . . . . ?
C621 C620 C625 C624 -5.2(5) . . . . ?
C126 C620 C625 C624 178.0(3) . . . . ?
C623 C624 C625 C619 -173.9(3) . . . . ?
C616 C624 C625 C619 5.7(5) . . . . ?
C623 C624 C625 C620 6.1(5) . . . . ?
C616 C624 C625 C620 -174.3(3) . . . . ?
C617 C616 C626 C520 51.7(4) . . . . ?
C624 C616 C626 C520 -128.0(3) . . . . ?
C521 C520 C626 C616 51.2(4) . . . . ?
C525 C520 C626 C616 -131.4(3) . . . . ?
C101 C102 O101 C112 -160.2(3) . . . . ?
C103 C102 O101 C112 20.3(4) . . . . ?
C114 C112 O101 C102 162.4(3) . . . . ?
C105 C106 O102 C113 -170.1(3) . . . . ?
C107 C106 O102 C113 10.3(5) . . . . ?
C115 C113 O102 C106 170.2(3) . . . . ?
C116 C117 O103 C127 175.4(3) . . . . ?
C118 C117 O103 C127 -3.3(5) . . . . ?
C129 C127 O103 C117 -178.8(4) . . . . ?
C120 C121 O104 C128 -154.8(3) . . . . ?
C122 C121 O104 C128 26.0(5) . . . . ?
C130 C128 O104 C121 157.9(3) . . . . ?
C205 C206 O201 C213 145.4(4) . . . . ?
C207 C206 O201 C213 -37.5(5) . . . . ?
C215 C213 O201 C206 -173.8(4) . . . . ?
C201 C202 O210 C212 -171.0(3) . . . . ?
C203 C202 O210 C212 10.3(5) . . . . ?
C214 C212 O210 C202 170.6(3) . . . . ?
C216 C217 O203 C227 170.6(3) . . . . ?
C218 C217 O203 C227 -9.5(6) . . . . ?
C229 C227 O203 C217 -172.8(3) . . . . ?
C220 C221 O204 C228 -142.1(4) . . . . ?
C222 C221 O204 C228 41.1(6) . . . . ?
C230 C228 O204 C221 160.6(4) . . . . ?
C301 C302 O301 C312 118.7(3) . . . . ?
C303 C302 O301 C312 -64.5(4) . . . . ?
C314 C312 O301 C302 -171.2(3) . . . . ?
C305 C306 O302 C313 -178.9(3) . . . . ?
C307 C306 O302 C313 1.4(5) . . . . ?
C315 C313 O302 C306 172.2(3) . . . . ?
C316 C317 O303 C327 -126.2(4) . . . . ?
C318 C317 O303 C327 57.3(4) . . . . ?
C329 C327 O303 C317 173.7(4) . . . . ?
C320 C321 O304 C328 -178.6(3) . . . . ?
C322 C321 O304 C328 1.5(5) . . . . ?
C330 C328 O304 C321 79.5(4) . . . . ?
C401 C402 O401 C412 172.6(3) . . . . ?
C403 C402 O401 C412 -7.6(4) . . . . ?
C414 C412 O401 C402 -174.3(3) . . . . ?
C415 C413 O402 C406 62.5(6) . . . . ?
C405 C406 O402 C413 -147.8(5) . . . . ?
C407 C406 O402 C413 35.6(6) . . . . ?
C418 C417 O403 C727 7.3(6) . . . . ?
C416 C417 O403 C727 -175.2(4) . . . . ?
C418 C417 O403 C427 7.3(6) . . . . ?
C416 C417 O403 C427 -175.2(4) . . . . ?
C729 C727 O403 C417 170.4(6) . . . . ?
C429 C427 O403 C417 79.8(6) . . . . ?
C430 C428 O404 C421 177.4(4) . . . . ?
C420 C421 O404 C428 112.2(4) . . . . ?
C422 C421 O404 C428 -71.7(5) . . . . ?
C501 C502 O501 C512 -171.1(3) . . . . ?
C503 C502 O501 C512 9.1(5) . . . . ?
C514 C512 O501 C502 174.2(3) . . . . ?
C505 C506 O502 C513 123.0(4) . . . . ?
C507 C506 O502 C513 -61.1(5) . . . . ?
C515 C513 O502 C506 -176.7(4) . . . . ?
C516 C517 O503 C527 -179.3(3) . . . . ?
C518 C517 O503 C527 0.2(5) . . . . ?
C529 C527 O503 C517 174.7(3) . . . . ?
C520 C521 O504 C528 -125.9(4) . . . . ?
C522 C521 O504 C528 57.5(4) . . . . ?
C530 C528 O504 C521 175.0(3) . . . . ?
C601 C602 O601 C612 158.1(4) . . . . ?
C603 C602 O601 C612 -24.2(5) . . . . ?
C614 C612 O601 C602 -164.9(4) . . . . ?
C607 C606 O602 C613 14.2(8) . . . . ?
C605 C606 O602 C613 -169.0(6) . . . . ?
C607 C606 O602 C631 79.9(6) . . . . ?
C605 C606 O602 C631 -103.4(5) . . . . ?
C615 C613 O602 C606 79.2(11) . . . . ?
C632 C631 O602 C606 75.3(9) . . . . ?
C616 C617 O603 C627 -143.1(4) . . . . ?
C618 C617 O603 C627 38.6(5) . . . . ?
C629 C627 O603 C617 163.6(4) . . . . ?
C620 C621 O604 C628 -171.4(4) . . . . ?
C622 C621 O604 C628 8.5(5) . . . . ?
C630 C628 O604 C621 176.1(4) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.062 0 0.5 764 164 .
2 0 0.5 1 248 68 .
3 0.37 0.386 0.38 112 33 .
4 0.365 0.323 0.722 7 -1 .
5 0.63 0.614 0.62 112 33 .
6 0.635 0.677 0.278 7 -1 .
