#------------------------------------------------------------------------------
#$Date: 2017-11-07 02:47:58 +0200 (Tue, 07 Nov 2017) $
#$Revision: 202704 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/28/4032843.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_4032843
loop_
_publ_author_name
'Chakraborty, Sourav'
'Saha, Subrata'
'Lima, Luís M P'
'Warzok, Ulrike'
'Sarkar, Sayan'
'Akhuli, Bidyut'
'Nandi, Mandira'
'Bej, Somnath'
'Adarsh, Nayarassery N.'
'Schalley, Christoph A.'
'Delgado, Rita'
'Ghosh, Pradyut'
_publ_section_title
;
 Polyamide-Polyamine Cryptand as Dicarboxylate Receptor: Dianion Binding
 Studies in the Solid State, in Solution, and in the Gas Phase.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10007
_journal_page_last               10014
_journal_paper_doi               10.1021/acs.joc.7b01431
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C55 H69 N7 O24'
_chemical_formula_weight         1212.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 109.581(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.167(5)
_cell_length_b                   16.311(2)
_cell_length_c                   20.656(3)
_cell_measurement_reflns_used    72069
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.346
_cell_measurement_theta_min      3.068
_cell_volume                     12116(3)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 3.1'
_computing_publication_material  SHELXL-2016/6
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi-omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72069
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         3.068
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       plate
_exptl_crystal_F_000             5120
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.5875
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         11041
_refine_ls_number_restraints     539
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1095P)²+33.1503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2219
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6913
_reflns_number_total             11041
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo7b01431_si_002.cif
_cod_data_source_block           COMPLEX2
_cod_depositor_comments
'Adding full bibliography for 4032842--4032847.cif.'
_cod_database_code               4032843
_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   0.959
_shelx_estimated_absorpt_t_max   0.990
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.56041(8) 0.45151(17) 0.95732(15) 0.0274(7) Uani 1 1 d . . . . .
N2 N 0.61781(9) 0.42346(17) 0.88531(17) 0.0322(7) Uani 1 1 d . . . . .
H2A H 0.602248 0.407322 0.844684 0.039 Uiso 1 1 calc R U . . .
H2B H 0.617206 0.386275 0.916446 0.039 Uiso 1 1 calc R U . . .
N3 N 0.71222(9) -0.06784(17) 0.85720(14) 0.0282(7) Uani 1 1 d . . . . .
N4 N 0.61371(8) 0.39506(17) 1.09881(15) 0.0270(7) Uani 1 1 d . . . . .
H4A H 0.632575 0.425553 1.096410 0.032 Uiso 1 1 calc R U . . .
H4B H 0.609427 0.355982 1.067028 0.032 Uiso 1 1 calc R U . . .
N5 N 0.74673(8) -0.04706(17) 1.16173(15) 0.0288(7) Uani 1 1 d . . . . .
N6 N 0.52526(11) 0.28215(19) 0.90570(19) 0.0463(9) Uani 1 1 d . . . . .
H6A H 0.519417 0.250412 0.868543 0.056 Uiso 1 1 calc R U . . .
H6B H 0.549859 0.288266 0.920979 0.056 Uiso 1 1 calc R U . . .
N7 N 0.61228(8) -0.20674(18) 0.99125(16) 0.0320(7) Uani 1 1 d . . . . .
O1 O 0.72843(7) 0.13434(15) 0.85271(13) 0.0334(6) Uani 1 1 d . . . . .
O2 O 0.76567(7) -0.01127(15) 0.85112(13) 0.0330(6) Uani 1 1 d . . . . .
O3 O 0.71979(7) 0.08275(14) 1.20494(12) 0.0275(6) Uani 1 1 d . . . . .
O4 O 0.80604(7) -0.00810(14) 1.22193(13) 0.0309(6) Uani 1 1 d . . . . .
O5 O 0.56868(7) -0.08636(15) 1.00084(13) 0.0331(6) Uani 1 1 d . . . . .
O6 O 0.56380(8) -0.29569(16) 0.95524(16) 0.0492(8) Uani 1 1 d . . . . .
C1 C 0.56580(11) 0.5023(2) 0.90187(19) 0.0315(8) Uani 1 1 d . U . . .
H1A H 0.557830 0.557933 0.906042 0.038 Uiso 1 1 calc R U . . .
H1B H 0.550187 0.481072 0.857776 0.038 Uiso 1 1 calc R U . . .
C2 C 0.60545(11) 0.5039(2) 0.9035(2) 0.0318(8) Uani 1 1 d . U . . .
H2C H 0.608019 0.545181 0.871563 0.038 Uiso 1 1 calc R U . . .
H2D H 0.621449 0.519485 0.949189 0.038 Uiso 1 1 calc R U . . .
C3 C 0.65611(11) 0.4285(2) 0.8823(2) 0.0339(9) Uani 1 1 d . U . . .
H3A H 0.672087 0.453509 0.924459 0.041 Uiso 1 1 calc R U . . .
H3B H 0.655753 0.464429 0.844676 0.041 Uiso 1 1 calc R U . . .
C4 C 0.67308(10) 0.3470(2) 0.87279(19) 0.0283(8) Uani 1 1 d . U . . .
C5 C 0.65672(10) 0.2960(2) 0.8172(2) 0.0317(8) Uani 1 1 d . U . . .
H5 H 0.633815 0.310240 0.785351 0.038 Uiso 1 1 calc R U . . .
C6 C 0.67404(10) 0.2236(2) 0.80807(18) 0.0288(8) Uani 1 1 d . U . . .
H6 H 0.662739 0.189427 0.770848 0.035 Uiso 1 1 calc R U . . .
C7 C 0.70810(10) 0.2036(2) 0.85512(17) 0.0248(8) Uani 1 1 d . U . . .
C8 C 0.72546(10) 0.2555(2) 0.90953(18) 0.0291(8) Uani 1 1 d . U . . .
H8 H 0.748990 0.242840 0.939869 0.035 Uiso 1 1 calc R U . . .
C9 C 0.70777(11) 0.3260(2) 0.91852(19) 0.0304(8) Uani 1 1 d . U . . .
H9 H 0.719229 0.359920 0.955780 0.037 Uiso 1 1 calc R U . . .
C10 C 0.70919(10) 0.0677(2) 0.81055(18) 0.0278(8) Uani 1 1 d . U . . .
H10A H 0.708126 0.075238 0.763350 0.033 Uiso 1 1 calc R U . . .
H10B H 0.684036 0.063121 0.811553 0.033 Uiso 1 1 calc R U . . .
C11 C 0.73181(11) -0.0082(2) 0.84164(17) 0.0275(8) Uani 1 1 d . U . . .
C12 C 0.72878(11) -0.1457(2) 0.88852(19) 0.0303(8) Uani 1 1 d . U . . .
H12A H 0.755637 -0.142366 0.901754 0.036 Uiso 1 1 calc R U . . .
H12B H 0.720348 -0.189547 0.855130 0.036 Uiso 1 1 calc R U . . .
C13 C 0.57241(10) 0.4995(2) 1.02135(18) 0.0290(8) Uani 1 1 d . U . . .
H13A H 0.553332 0.539446 1.019860 0.035 Uiso 1 1 calc R U . . .
H13B H 0.594892 0.529259 1.024261 0.035 Uiso 1 1 calc R U . . .
C14 C 0.57981(10) 0.4474(2) 1.08512(19) 0.0296(8) Uani 1 1 d . U . . .
H14A H 0.582881 0.482800 1.124344 0.036 Uiso 1 1 calc R U . . .
H14B H 0.558456 0.412421 1.079806 0.036 Uiso 1 1 calc R U . . .
C15 C 0.62384(11) 0.3565(2) 1.16910(18) 0.0328(9) Uani 1 1 d . U . . .
H15A H 0.634916 0.397880 1.203607 0.039 Uiso 1 1 calc R U . . .
H15B H 0.601332 0.337244 1.176124 0.039 Uiso 1 1 calc R U . . .
C16 C 0.65054(10) 0.2858(2) 1.17898(17) 0.0275(8) Uani 1 1 d . U . . .
C17 C 0.68772(11) 0.2980(2) 1.18693(18) 0.0307(8) Uani 1 1 d . U . . .
H17 H 0.696509 0.351010 1.186053 0.037 Uiso 1 1 calc R U . . .
C18 C 0.71210(10) 0.2321(2) 1.19621(17) 0.0275(8) Uani 1 1 d . U . . .
H18 H 0.736958 0.240860 1.201270 0.033 Uiso 1 1 calc R U . . .
C19 C 0.69891(10) 0.1531(2) 1.19782(16) 0.0238(7) Uani 1 1 d . U . . .
C20 C 0.66225(10) 0.1400(2) 1.19211(18) 0.0301(8) Uani 1 1 d . U . . .
H20 H 0.653698 0.087124 1.194503 0.036 Uiso 1 1 calc R U . . .
C21 C 0.63823(11) 0.2062(2) 1.18279(18) 0.0301(8) Uani 1 1 d . U . . .
H21 H 0.613561 0.197294 1.179025 0.036 Uiso 1 1 calc R U . . .
C22 C 0.75768(10) 0.0896(2) 1.21077(19) 0.0280(8) Uani 1 1 d . U . . .
H22A H 0.772025 0.109924 1.256051 0.034 Uiso 1 1 calc R U . . .
H22B H 0.760298 0.128141 1.176887 0.034 Uiso 1 1 calc R U . . .
C23 C 0.77205(10) 0.0060(2) 1.19935(17) 0.0265(8) Uani 1 1 d . U . . .
C24 C 0.75764(11) -0.1289(2) 1.14424(18) 0.0316(8) Uani 1 1 d . U . . .
H24A H 0.756700 -0.168077 1.178927 0.038 Uiso 1 1 calc R U . . .
H24B H 0.783026 -0.126752 1.144172 0.038 Uiso 1 1 calc R U . . .
C25 C 0.52098(11) 0.4296(2) 0.9398(2) 0.0317(8) Uani 1 1 d . U . . .
H25A H 0.506062 0.478467 0.923910 0.038 Uiso 1 1 calc R U . . .
H25B H 0.516684 0.410892 0.981041 0.038 Uiso 1 1 calc R U . . .
C26 C 0.50789(14) 0.3639(2) 0.8852(2) 0.0453(11) Uani 1 1 d . U . . .
H26A H 0.481155 0.358203 0.872894 0.054 Uiso 1 1 calc R U . . .
H26B H 0.513012 0.381913 0.844517 0.054 Uiso 1 1 calc R U . . .
C27 C 0.51443(12) 0.2400(2) 0.9584(2) 0.0379(9) Uani 1 1 d . U . . .
H27A H 0.487538 0.241003 0.945417 0.046 Uiso 1 1 calc R U . . .
H27B H 0.524578 0.269456 1.001430 0.046 Uiso 1 1 calc R U . . .
C28 C 0.52762(11) 0.1520(2) 0.96896(19) 0.0334(9) Uani 1 1 d . U . . .
C29 C 0.56109(12) 0.1329(3) 1.0195(2) 0.0412(10) Uani 1 1 d . U . . .
H29 H 0.575198 0.174305 1.047090 0.049 Uiso 1 1 calc R U . . .
C30 C 0.57366(12) 0.0528(2) 1.0290(2) 0.0410(10) Uani 1 1 d . U . . .
H30 H 0.596013 0.040412 1.063267 0.049 Uiso 1 1 calc R U . . .
C31 C 0.55297(10) -0.0092(2) 0.98754(18) 0.0297(8) Uani 1 1 d . U . . .
C32 C 0.51957(10) 0.0083(2) 0.93742(19) 0.0335(9) Uani 1 1 d . U . . .
H32 H 0.505390 -0.033252 0.910110 0.040 Uiso 1 1 calc R U . . .
C33 C 0.50734(11) 0.0898(2) 0.9283(2) 0.0357(9) Uani 1 1 d . U . . .
H33 H 0.485000 0.102202 0.894056 0.043 Uiso 1 1 calc R U . . .
C34 C 0.54981(10) -0.1535(2) 0.95969(19) 0.0326(9) Uani 1 1 d . U . . .
H34A H 0.540939 -0.137725 0.911643 0.039 Uiso 1 1 calc R U . . .
H34B H 0.528523 -0.169067 0.972602 0.039 Uiso 1 1 calc R U . . .
C35 C 0.57613(11) -0.2249(2) 0.97008(19) 0.0335(9) Uani 1 1 d . U . . .
C36 C 0.64077(10) -0.2703(2) 0.9969(2) 0.0332(9) Uani 1 1 d . U . . .
H36A H 0.633258 -0.304849 0.956310 0.040 Uiso 1 1 calc R U . . .
H36B H 0.643667 -0.304578 1.036733 0.040 Uiso 1 1 calc R U . . .
C37 C 0.67702(10) -0.2282(2) 1.00378(18) 0.0267(8) Uani 1 1 d . U . . .
C38 C 0.68573(10) -0.2097(2) 0.94475(18) 0.0256(8) Uani 1 1 d . U . . .
C39 C 0.71805(10) -0.1653(2) 0.95139(18) 0.0265(8) Uani 1 1 d . U . . .
C40 C 0.74088(10) -0.1366(2) 1.01601(18) 0.0260(7) Uani 1 1 d . U . . .
C41 C 0.73229(10) -0.1571(2) 1.07469(17) 0.0260(8) Uani 1 1 d . U . . .
C42 C 0.70030(10) -0.2029(2) 1.06929(18) 0.0276(8) Uani 1 1 d . U . . .
C43 C 0.65939(11) -0.2345(2) 0.87494(19) 0.0362(9) Uani 1 1 d . U . . .
H43A H 0.664978 -0.203704 0.839989 0.054 Uiso 1 1 calc R U . . .
H43B H 0.634268 -0.223486 0.872523 0.054 Uiso 1 1 calc R U . . .
H43C H 0.662175 -0.291936 0.867945 0.054 Uiso 1 1 calc R U . . .
C44 C 0.77378(10) -0.0812(2) 1.0222(2) 0.0339(9) Uani 1 1 d . U . . .
H44A H 0.778773 -0.047415 1.062279 0.051 Uiso 1 1 calc R U . . .
H44B H 0.768165 -0.047116 0.982099 0.051 Uiso 1 1 calc R U . . .
H44C H 0.795234 -0.114163 1.025993 0.051 Uiso 1 1 calc R U . . .
C45 C 0.68970(13) -0.2221(2) 1.1320(2) 0.0389(10) Uani 1 1 d . U . . .
H45A H 0.697108 -0.277083 1.146868 0.058 Uiso 1 1 calc R U . . .
H45B H 0.663269 -0.216858 1.120640 0.058 Uiso 1 1 calc R U . . .
H45C H 0.702011 -0.184439 1.168205 0.058 Uiso 1 1 calc R U . . .
C61 C 0.5296(2) 0.7987(7) 0.7243(5) 0.068(3) Uani 0.497(4) 1 d D U P A 3
O62 O 0.5427(2) 0.7452(9) 0.6956(6) 0.156(6) Uani 0.497(4) 1 d D . P A 3
O63 O 0.49575(19) 0.8041(5) 0.7202(3) 0.073(2) Uani 0.497(4) 1 d D . P A 3
C64 C 0.5578(2) 0.8509(5) 0.7758(5) 0.052(2) Uani 0.497(4) 1 d D U P A 3
H64A H 0.580955 0.849520 0.766021 0.062 Uiso 0.497(4) 1 calc R U P A 3
H64B H 0.562520 0.828312 0.821315 0.062 Uiso 0.497(4) 1 calc R U P A 3
C65 C 0.5453(2) 0.9393(6) 0.7750(5) 0.052(2) Uani 0.497(4) 1 d D U P A 3
H65A H 0.522084 0.940449 0.784631 0.063 Uiso 0.497(4) 1 calc R U P A 3
H65B H 0.540467 0.961618 0.729326 0.063 Uiso 0.497(4) 1 calc R U P A 3
C66 C 0.5743(3) 0.9954(10) 0.8284(7) 0.047(4) Uani 0.497(4) 1 d D U P A 3
H66A H 0.569057 1.053568 0.821490 0.057 Uiso 0.497(4) 1 calc R U P A 3
H66B H 0.578836 0.980094 0.875885 0.057 Uiso 0.497(4) 1 calc R U P A 3
C67 C 0.6050(3) 0.9644(6) 0.7992(4) 0.030(3) Uani 0.497(4) 1 d D U P A 3
O68 O 0.5986(2) 0.9556(5) 0.7364(4) 0.0444(19) Uani 0.497(4) 1 d D . P A 3
O69 O 0.6376(4) 0.9631(10) 0.8450(7) 0.038(3) Uani 0.497(4) 1 d D . P A 3
C61B C 0.5351(2) 1.1911(4) 0.7593(4) 0.0306(18) Uani 0.503(4) 1 d D U P A 4
O62B O 0.53276(15) 1.2049(3) 0.6988(3) 0.0374(15) Uani 0.503(4) 1 d D . P A 4
O63B O 0.51309(15) 1.2214(3) 0.7866(3) 0.0409(15) Uani 0.503(4) 1 d D . P A 4
C64B C 0.5628(2) 1.1275(4) 0.7995(4) 0.0347(18) Uani 0.503(4) 1 d D U P A 4
H64C H 0.585222 1.130256 0.787510 0.042 Uiso 0.503(4) 1 calc R U P A 4
H64D H 0.569372 1.137939 0.848405 0.042 Uiso 0.503(4) 1 calc R U P A 4
C65B C 0.54514(19) 1.0430(4) 0.7824(4) 0.0293(17) Uani 0.503(4) 1 d D U P A 4
H65C H 0.537444 1.034440 0.733107 0.035 Uiso 0.503(4) 1 calc R U P A 4
H65D H 0.523126 1.040469 0.795814 0.035 Uiso 0.503(4) 1 calc R U P A 4
C66B C 0.5728(3) 0.9727(7) 0.8199(6) 0.032(3) Uani 0.503(4) 1 d D U P A 4
H66C H 0.563647 0.919949 0.799561 0.039 Uiso 0.503(4) 1 calc R U P A 4
H66D H 0.575408 0.971061 0.868259 0.039 Uiso 0.503(4) 1 calc R U P A 4
C67B C 0.6112(3) 0.9933(8) 0.8107(5) 0.044(3) Uani 0.503(4) 1 d D U P A 4
O68B O 0.6122(2) 0.9966(6) 0.7507(4) 0.053(2) Uani 0.503(4) 1 d D . P A 4
O69B O 0.6416(4) 0.9840(9) 0.8617(7) 0.035(3) Uani 0.503(4) 1 d D . P A 4
C91 C 0.6660(5) -0.0051(10) 1.0268(7) 0.024(3) Uani 0.566(6) 1 d D U P B 1
O92 O 0.6688(7) -0.0173(15) 1.0876(7) 0.027(3) Uani 0.566(6) 1 d D . P B 1
O93 O 0.6415(2) -0.0420(4) 0.9765(4) 0.025(2) Uiso 0.566(6) 1 d D . P B 1
C94 C 0.6896(3) 0.0631(6) 1.0120(6) 0.030(3) Uani 0.566(6) 1 d D U P B 1
H94A H 0.692662 0.053212 0.967937 0.036 Uiso 0.566(6) 1 calc R U P B 1
H94B H 0.714060 0.062739 1.046989 0.036 Uiso 0.566(6) 1 calc R U P B 1
C95 C 0.6713(3) 0.1483(6) 1.0111(7) 0.038(3) Uani 0.566(6) 1 d D U P B 1
H95A H 0.665283 0.154159 1.052892 0.046 Uiso 0.566(6) 1 calc R U P B 1
H95B H 0.689341 0.190298 1.011505 0.046 Uiso 0.566(6) 1 calc R U P B 1
C96 C 0.6375(2) 0.1631(5) 0.9523(4) 0.0258(19) Uani 0.566(6) 1 d D U P B 1
H96A H 0.619939 0.119514 0.950870 0.031 Uiso 0.566(6) 1 calc R U P B 1
H96B H 0.643819 0.159000 0.910668 0.031 Uiso 0.566(6) 1 calc R U P B 1
C97 C 0.6182(2) 0.2440(4) 0.9512(4) 0.0334(18) Uani 0.566(6) 1 d D U P B 1
O98 O 0.59203(14) 0.2630(3) 0.8985(3) 0.0460(16) Uani 0.566(6) 1 d D . P B 1
O99 O 0.6309(3) 0.2887(6) 1.0040(6) 0.066(3) Uani 0.566(6) 1 d D . P B 1
C91B C 0.6628(6) -0.0122(12) 1.0107(9) 0.029(5) Uani 0.434(6) 1 d D U P B 2
O92B O 0.6684(10) -0.024(2) 1.0726(8) 0.030(4) Uani 0.434(6) 1 d D U P B 2
O93B O 0.6378(3) -0.0493(6) 0.9625(5) 0.034(3) Uiso 0.434(6) 1 d D . P B 2
C94B C 0.6887(4) 0.0466(7) 0.9911(7) 0.025(3) Uani 0.434(6) 1 d D U P B 2
H94C H 0.714269 0.028751 1.012524 0.030 Uiso 0.434(6) 1 calc R U P B 2
H94D H 0.683099 0.045432 0.941670 0.030 Uiso 0.434(6) 1 calc R U P B 2
C95B C 0.6845(3) 0.1349(8) 1.0141(7) 0.027(3) Uani 0.434(6) 1 d D U P B 2
H95C H 0.690818 0.135668 1.063654 0.032 Uiso 0.434(6) 1 calc R U P B 2
H95D H 0.701964 0.170028 1.002451 0.032 Uiso 0.434(6) 1 calc R U P B 2
C96B C 0.6463(4) 0.1689(6) 0.9823(8) 0.041(3) Uani 0.434(6) 1 d D U P B 2
H96C H 0.638949 0.162347 0.932810 0.050 Uiso 0.434(6) 1 calc R U P B 2
H96D H 0.629243 0.137007 0.997915 0.050 Uiso 0.434(6) 1 calc R U P B 2
C97B C 0.6425(3) 0.2577(7) 0.9981(6) 0.041(3) Uani 0.434(6) 1 d D U P B 2
O98B O 0.6120(2) 0.2926(6) 0.9842(5) 0.035(2) Uani 0.434(6) 1 d D . P B 2
O99B O 0.67309(17) 0.2960(4) 1.0297(3) 0.039(2) Uani 0.434(6) 1 d D . P B 2
O201 O 0.65741(9) 0.4476(2) 0.65139(19) 0.0701(11) Uani 1 1 d . . . . .
O202 O 0.57960(9) 0.20417(19) 0.6356(2) 0.0670(10) Uani 1 1 d . . . . .
O203 O 0.59250(9) 0.36455(18) 0.64630(17) 0.0553(8) Uani 1 1 d . . . . .
O204 O 0.52860(12) 0.5602(3) 0.7214(2) 0.0987(16) Uani 1 1 d . . . . .
O205 O 0.57330(10) 0.4228(2) 0.75218(18) 0.0686(10) Uani 1 1 d . . . . .
O206 O 0.5636(2) 0.6892(5) 0.8154(3) 0.198(4) Uani 1 1 d . . . . .
O207 O 0.48963(11) 0.6660(3) 0.8969(2) 0.1077(18) Uani 1 1 d . . . . .
O208 O 0.82506(10) 0.0635(3) 0.9492(2) 0.0937(15) Uani 1 1 d . . . . .
O301 O 0.63296(8) 1.0856(2) 0.66883(15) 0.0526(8) Uani 1 1 d . . . . .
O302 O 0.53347(19) 0.8461(5) 0.6754(4) 0.068(2) Uani 0.503(4) 1 d . . P A 4
O303 O 0.5628(2) 1.2017(8) 0.7650(5) 0.112(4) Uani 0.497(4) 1 d . . P A 3
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'
O O 0.0106 0.0060 '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
C25 N1 C13 109.6(3) . . ?
C25 N1 C1 109.9(3) . . ?
C13 N1 C1 108.4(3) . . ?
C2 N2 C3 111.2(3) . . ?
C2 N2 H2A 109.4 . . ?
C3 N2 H2A 109.4 . . ?
C2 N2 H2B 109.4 . . ?/
C3 N2 H2B 109.4 . . ?
H2A N2 H2B 108.0 . . ?
C11 N3 C12 123.1(3) . . ?
C14 N4 C15 110.3(3) . . ?
C14 N4 H4A 109.6 . . ?
C15 N4 H4A 109.6 . . ?
C14 N4 H4B 109.6 . . ?
C15 N4 H4B 109.6 . . ?
H4A N4 H4B 108.1 . . ?
C23 N5 C24 121.3(3) . . ?
C27 N6 C26 115.1(3) . . ?
C27 N6 H6A 108.5 . . ?
C26 N6 H6A 108.5 . . ?
C27 N6 H6B 108.5 . . ?
C26 N6 H6B 108.5 . . ?
H6A N6 H6B 107.5 . . ?
C35 N7 C36 121.5(3) . . ?
C7 O1 C10 117.6(3) . . ?
C19 O3 C22 118.8(3) . . ?
C31 O5 C34 118.9(3) . . ?
N1 C1 C2 113.1(3) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 C1 112.4(3) . . ?
N2 C2 H2C 109.1 . . ?
C1 C2 H2C 109.1 . . ?
N2 C2 H2D 109.1 . . ?
C1 C2 H2D 109.1 . . ?
H2C C2 H2D 107.9 . . ?
N2 C3 C4 115.2(3) . . ?
N2 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
N2 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C5 C4 C9 118.5(3) . . ?
C5 C4 C3 122.6(3) . . ?
C9 C4 C3 118.7(3) . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 O1 125.3(3) . . ?
C6 C7 C8 120.6(3) . . ?
O1 C7 C8 114.1(3) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C4 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
O1 C10 C11 104.9(3) . . ?
O1 C10 H10A 110.8 . . ?
C11 C10 H10A 110.8 . . ?
O1 C10 H10B 110.8 . . ?
C11 C10 H10B 110.8 . . ?
H10A C10 H10B 108.8 . . ?
O2 C11 N3 124.8(3) . . ?
O2 C11 C10 120.9(3) . . ?
N3 C11 C10 114.3(3) . . ?
N3 C12 C39 111.0(3) . . ?
N3 C12 H12A 109.4 . . ?
C39 C12 H12A 109.4 . . ?
N3 C12 H12B 109.4 . . ?
C39 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N1 C13 C14 113.2(3) . . ?
N1 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N4 C14 C13 112.5(3) . . ?
N4 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N4 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 N4 113.1(3) . . ?
C16 C15 H15A 108.9 . . ?
N4 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
N4 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C21 118.6(3) . . ?
C17 C16 C15 121.7(3) . . ?
C21 C16 C15 119.7(3) . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
O3 C19 C20 114.5(3) . . ?
O3 C19 C18 125.1(3) . . ?
C20 C19 C18 120.4(3) . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C16 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
O3 C22 C23 109.1(3) . . ?
O3 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
O3 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O4 C23 N5 123.9(3) . . ?
O4 C23 C22 119.6(3) . . ?
N5 C23 C22 116.4(3) . . ?
N5 C24 C41 111.4(3) . . ?
N5 C24 H24A 109.4 . . ?
C41 C24 H24A 109.4 . . ?
N5 C24 H24B 109.4 . . ?
C41 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N1 C25 C26 114.3(3) . . ?
N1 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
N1 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
N6 C26 C25 114.8(3) . . ?
N6 C26 H26A 108.6 . . ?
C25 C26 H26A 108.6 . . ?
N6 C26 H26B 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
N6 C27 C28 113.0(3) . . ?
N6 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
N6 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C33 C28 C29 118.7(4) . . ?
C33 C28 C27 121.3(3) . . ?
C29 C28 C27 120.0(4) . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 O5 124.7(3) . . ?
C32 C31 C30 120.4(3) . . ?
O5 C31 C30 114.9(3) . . ?
C31 C32 C33 118.7(4) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C28 C33 C32 121.6(4) . . ?
C28 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
O5 C34 C35 109.3(3) . . ?
O5 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
O5 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
O6 C35 N7 123.4(4) . . ?
O6 C35 C34 120.2(3) . . ?
N7 C35 C34 116.2(3) . . ?
N7 C36 C37 108.4(3) . . ?
N7 C36 H36A 110.0 . . ?
C37 C36 H36A 110.0 . . ?
N7 C36 H36B 110.0 . . ?
C37 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C38 C37 C42 121.0(3) . . ?
C38 C37 C36 119.6(3) . . ?
C42 C37 C36 119.2(3) . . ?
C39 C38 C37 119.1(3) . . ?
C39 C38 C43 121.1(3) . . ?
C37 C38 C43 119.8(3) . . ?
C38 C39 C40 120.7(3) . . ?
C38 C39 C12 120.4(3) . . ?
C40 C39 C12 118.8(3) . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 C44 119.9(3) . . ?
C39 C40 C44 120.6(3) . . ?
C40 C41 C42 120.6(3) . . ?
C40 C41 C24 119.4(3) . . ?
C42 C41 C24 120.0(3) . . ?
C41 C42 C37 119.0(3) . . ?
C41 C42 C45 121.1(3) . . ?
C37 C42 C45 119.9(3) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O62 C61 O63 125.2(9) . . ?
O62 C61 C64 115.3(8) . . ?
O63 C61 C64 118.7(8) . . ?
O63 O63 C61 90.7(9) 2_656 . ?
C61 C64 C65 112.6(8) . . ?
C61 C64 H64A 109.1 . . ?
C65 C64 H64A 109.1 . . ?
C61 C64 H64B 109.1 . . ?
C65 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C64 C65 C66 113.6(8) . . ?
C64 C65 H65A 108.8 . . ?
C66 C65 H65A 108.8 . . ?
C64 C65 H65B 108.8 . . ?
C66 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C67 C66 C65 89.1(8) . . ?
C67 C66 H66A 113.8 . . ?
C65 C66 H66A 113.8 . . ?
C67 C66 H66B 113.8 . . ?
C65 C66 H66B 113.8 . . ?
H66A C66 H66B 111.0 . . ?
O68 C67 O69 124.8(10) . . ?
O68 C67 C66 121.7(9) . . ?
O69 C67 C66 112.5(9) . . ?
O62B C61B O63B 122.9(7) . . ?
O62B C61B C64B 118.6(7) . . ?
O63B C61B C64B 118.1(6) . . ?
O62B C61B O63B 73.1(5) . 2_656 ?
O63B C61B O63B 54.6(5) . 2_656 ?
C64B C61B O63B 149.6(6) . 2_656 ?
C61B O63B O63B 82.5(5) . 2_656 ?
C65B C64B C61B 108.7(6) . . ?
C65B C64B H64C 110.0 . . ?
C61B C64B H64C 110.0 . . ?
C65B C64B H64D 110.0 . . ?
C61B C64B H64D 110.0 . . ?
H64C C64B H64D 108.3 . . ?
C64B C65B C66B 111.9(6) . . ?
C64B C65B H65C 109.2 . . ?
C66B C65B H65C 109.2 . . ?
C64B C65B H65D 109.2 . . ?
C66B C65B H65D 109.2 . . ?
H65C C65B H65D 107.9 . . ?
C65B C66B C67B 106.4(8) . . ?
C65B C66B H66C 110.4 . . ?
C67B C66B H66C 110.4 . . ?
C65B C66B H66D 110.4 . . ?
C67B C66B H66D 110.4 . . ?
H66C C66B H66D 108.6 . . ?
O68B C67B O69B 119.6(11) . . ?
O68B C67B C66B 117.8(10) . . ?
O69B C67B C66B 119.8(11) . . ?
O92 C91 O93 122.3(12) . . ?
O92 C91 C94 117.6(13) . . ?
O93 C91 C94 119.7(11) . . ?
C91 C94 C95 111.2(10) . . ?
C91 C94 H94A 109.4 . . ?
C95 C94 H94A 109.4 . . ?
C91 C94 H94B 109.4 . . ?
C95 C94 H94B 109.4 . . ?
H94A C94 H94B 108.0 . . ?
C96 C95 C94 115.2(9) . . ?
C96 C95 H95A 108.5 . . ?
C94 C95 H95A 108.5 . . ?
C96 C95 H95B 108.5 . . ?
C94 C95 H95B 108.5 . . ?
H95A C95 H95B 107.5 . . ?
C95 C96 C97 116.5(8) . . ?
C95 C96 H96A 108.2 . . ?
C97 C96 H96A 108.2 . . ?
C95 C96 H96B 108.2 . . ?
C97 C96 H96B 108.2 . . ?
H96A C96 H96B 107.3 . . ?
O98 C97 O99 124.9(8) . . ?
O98 C97 C96 118.4(7) . . ?
O99 C97 C96 116.6(8) . . ?
O93B C91B O92B 123.8(16) . . ?
O93B C91B C94B 118.1(13) . . ?
O92B C91B C94B 118.0(17) . . ?
C95B C94B C91B 111.0(12) . . ?
C95B C94B H94C 109.4 . . ?
C91B C94B H94C 109.4 . . ?
C95B C94B H94D 109.4 . . ?
C91B C94B H94D 109.4 . . ?
H94C C94B H94D 108.0 . . ?
C96B C95B C94B 113.6(10) . . ?
C96B C95B H95C 108.8 . . ?
C94B C95B H95C 108.8 . . ?
C96B C95B H95D 108.8 . . ?
C94B C95B H95D 108.8 . . ?
H95C C95B H95D 107.7 . . ?
C97B C96B C95B 114.4(10) . . ?
C97B C96B H96C 108.6 . . ?
C95B C96B H96C 108.6 . . ?
C97B C96B H96D 108.6 . . ?
C95B C96B H96D 108.6 . . ?
H96C C96B H96D 107.6 . . ?
O98B C97B O99B 121.0(10) . . ?
O98B C97B C96B 122.9(11) . . ?
O99B C97B C96B 116.1(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C25 1.469(5) .
N1 C13 1.472(4) .
N1 C1 1.483(5) .
N2 C2 1.485(4) .
N2 C3 1.486(5) .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N3 C11 1.331(5) .
N3 C12 1.469(4) .
N4 C14 1.496(4) .
N4 C15 1.509(4) .
N4 H4A 0.8900 .
N4 H4B 0.8900 .
N5 C23 1.336(5) .
N5 C24 1.478(4) .
N6 C27 1.459(5) .
N6 C26 1.486(5) .
N6 H6A 0.8900 .
N6 H6B 0.8900 .
N7 C35 1.334(5) .
N7 C36 1.479(5) .
O1 C7 1.381(4) .
O1 C10 1.433(4) .
O2 C11 1.241(4) .
O3 C19 1.376(4) .
O3 C22 1.415(4) .
O4 C23 1.244(4) .
O5 C31 1.381(4) .
O5 C34 1.425(4) .
O6 C35 1.245(4) .
C1 C2 1.502(5) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2C 0.9700 .
C2 H2D 0.9700 .
C3 C4 1.519(5) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.387(5) .
C4 C9 1.387(5) .
C5 C6 1.397(5) .
C5 H5 0.9300 .
C6 C7 1.376(5) .
C6 H6 0.9300 .
C7 C8 1.386(5) .
C8 C9 1.376(5) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.522(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C12 C39 1.521(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.513(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.507(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.387(5) .
C16 C21 1.391(5) .
C17 C18 1.393(5) .
C17 H17 0.9300 .
C18 C19 1.387(5) .
C18 H18 0.9300 .
C19 C20 1.381(5) .
C20 C21 1.387(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.518(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C24 C41 1.510(5) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.514(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.513(5) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C33 1.378(5) .
C28 C29 1.387(6) .
C29 C30 1.384(6) .
C29 H29 0.9300 .
C30 C31 1.388(5) .
C30 H30 0.9300 .
C31 C32 1.376(5) .
C32 C33 1.401(5) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C35 1.505(5) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C36 C37 1.508(5) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.400(5) .
C37 C42 1.409(5) .
C38 C39 1.397(5) .
C38 C43 1.511(5) .
C39 C40 1.407(5) .
C40 C41 1.398(5) .
C40 C44 1.517(5) .
C41 C42 1.403(5) .
C42 C45 1.513(5) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C61 O62 1.248(10) .
C61 O63 1.269(9) .
C61 C64 1.499(10) .
C61 O63 1.733(14) 2_656
O63 O63 1.164(13) 2_656
C64 C65 1.517(10) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 C66 1.571(11) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 C67 1.570(9) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 O68 1.245(8) .
C67 O69 1.285(9) .
C61B O62B 1.244(8) .
C61B O63B 1.259(8) .
C61B C64B 1.513(9) .
C61B O63B 1.833(10) 2_656
O63B O63B 1.507(11) 2_656
C64B C65B 1.523(9) .
C64B H64C 0.9700 .
C64B H64D 0.9700 .
C65B C66B 1.574(11) .
C65B H65C 0.9700 .
C65B H65D 0.9700 .
C66B C67B 1.577(9) .
C66B H66C 0.9700 .
C66B H66D 0.9700 .
C67B O68B 1.255(9) .
C67B O69B 1.289(9) .
C91 O92 1.240(12) .
C91 O93 1.291(11) .
C91 C94 1.526(10) .
C94 C95 1.552(11) .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C95 C96 1.465(12) .
C95 H95A 0.9700 .
C95 H95B 0.9700 .
C96 C97 1.508(9) .
C96 H96A 0.9700 .
C96 H96B 0.9700 .
C97 O98 1.245(9) .
C97 O99 1.266(12) .
C91B O93B 1.276(14) .
C91B O92B 1.238(13) .
C91B C94B 1.528(13) .
C94B C95B 1.543(13) .
C94B H94C 0.9700 .
C94B H94D 0.9700 .
C95B C96B 1.489(13) .
C95B H95C 0.9700 .
C95B H95D 0.9700 .
C96B C97B 1.503(12) .
C96B H96C 0.9700 .
C96B H96D 0.9700 .
C97B O98B 1.243(14) .
C97B O99B 1.290(14) .
