#------------------------------------------------------------------------------
#$Date: 2020-09-01 01:40:42 +0300 (Tue, 01 Sep 2020) $
#$Revision: 255761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/52/4135218.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_4135218
loop_
_publ_author_name
'Frydrych, Rafał'
'Lis, Tadeusz'
'Bury, Wojciech'
'Cybińska, Joanna'
'Stępień, Marcin'
_publ_section_title
;
 Feeding a Molecular Squid: A Pliable Nanocarbon Receptor for
 Electron-Poor Aromatics.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c07956
_journal_year                    2020
_chemical_formula_moiety         'C96.50 H96 O8.50'
_chemical_formula_sum            'C96.5 H96 O8.5'
_chemical_formula_weight         1391.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                117.13(5)
_cell_angle_beta                 97.39(5)
_cell_angle_gamma                90.80(5)
_cell_formula_units_Z            4
_cell_length_a                   19.335(10)
_cell_length_b                   20.831(11)
_cell_length_c                   21.770(12)
_cell_measurement_reflns_used    1978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      3.4
_cell_volume                     7712(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1548
_diffrn_reflns_av_unetI/netI     0.2264
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60971
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         67.000
_diffrn_reflns_theta_min         3.462
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1829
_refine_ls_number_reflns         27037
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.2597
_refine_ls_R_factor_gt           0.1163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0730P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2483
_refine_ls_wR_factor_ref         0.3428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8575
_reflns_number_total             27037
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c07956_si_007.cif
_cod_data_source_block           rf23ra
_cod_original_formula_sum        'C96.50 H96 O8.50'
_cod_database_code               4135218
_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   0.912
_shelx_estimated_absorpt_t_max   0.971
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.8065(4) 0.2405(4) 0.2316(4) 0.054(2) Uani 1 1 d . . . . .
C2A C 0.8440(6) 0.1818(6) 0.2106(5) 0.113(5) Uani 1 1 d . . . . .
H2A H 0.8795 0.1793 0.2438 0.136 Uiso 1 1 calc R U . . .
C3A C 0.8337(6) 0.1258(6) 0.1442(6) 0.125(6) Uani 1 1 d . . . . .
H3A H 0.8619 0.0862 0.1334 0.150 Uiso 1 1 calc R U . . .
C4A C 0.7843(4) 0.1248(5) 0.0931(4) 0.065(2) Uani 1 1 d . . . . .
C5A C 0.7520(6) 0.1874(5) 0.1125(5) 0.092(4) Uani 1 1 d . . . . .
H5A H 0.7211 0.1926 0.0777 0.110 Uiso 1 1 calc R U . . .
C6A C 0.7613(6) 0.2437(6) 0.1794(5) 0.095(4) Uani 1 1 d . . . . .
H6A H 0.7361 0.2853 0.1895 0.115 Uiso 1 1 calc R U . . .
C1B C 0.7677(5) 0.0606(6) 0.0232(6) 0.119(3) Uani 1 1 d . . . . .
C2B C 0.6999(5) 0.0479(5) -0.0143(5) 0.083(3) Uani 1 1 d . . . . .
H2B H 0.6688 0.0852 -0.0009 0.099 Uiso 1 1 calc R U . . .
C3B C 0.6777(6) -0.0206(5) -0.0721(5) 0.084(3) Uani 1 1 d . . . . .
H3B H 0.6319 -0.0286 -0.0976 0.101 Uiso 1 1 calc R U . . .
C4B C 0.7224(5) -0.0763(5) -0.0920(5) 0.085(3) Uani 1 1 d . . . . .
C5B C 0.7880(5) -0.0611(6) -0.0580(6) 0.119(3) Uani 1 1 d . . . . .
H5B H 0.8204 -0.0969 -0.0739 0.143 Uiso 1 1 calc R U . . .
C6B C 0.8106(6) 0.0057(6) 0.0000(6) 0.119(3) Uani 1 1 d . . . . .
H6B H 0.8570 0.0130 0.0238 0.143 Uiso 1 1 calc R U . . .
C1C C 0.6876(5) -0.1518(5) -0.1344(4) 0.068(3) Uani 1 1 d . . . . .
C2C C 0.6233(4) -0.1663(5) -0.1786(4) 0.065(2) Uani 1 1 d . . . . .
H2C H 0.6105 -0.1357 -0.1991 0.078 Uiso 1 1 calc R U . . .
C3C C 0.5792(4) -0.2249(4) -0.1919(4) 0.062(2) Uani 1 1 d . . . . .
H3C H 0.5369 -0.2355 -0.2236 0.074 Uiso 1 1 calc R U . . .
C4C C 0.5943(5) -0.2698(4) -0.1602(4) 0.062(2) Uani 1 1 d . . . . .
C5C C 0.6641(5) -0.2634(5) -0.1301(5) 0.080(3) Uani 1 1 d . . . . .
H5C H 0.6804 -0.2996 -0.1181 0.096 Uiso 1 1 calc R U . . .
C6C C 0.7105(5) -0.2053(6) -0.1172(5) 0.079(3) Uani 1 1 d . . . . .
H6C H 0.7576 -0.2022 -0.0967 0.095 Uiso 1 1 calc R U . . .
C1D C 0.5376(5) -0.2996(4) -0.1363(4) 0.061(2) Uani 1 1 d . . . . .
C2D C 0.4748(5) -0.2683(4) -0.1310(4) 0.066(2) Uani 1 1 d . . . . .
H2D H 0.4556 -0.2547 -0.1653 0.079 Uiso 1 1 calc R U . . .
C3D C 0.4400(5) -0.2568(5) -0.0763(4) 0.064(2) Uani 1 1 d . . . . .
H3D H 0.3970 -0.2346 -0.0727 0.077 Uiso 1 1 calc R U . . .
C4D C 0.4666(5) -0.2770(4) -0.0261(4) 0.062(2) Uani 1 1 d . . . . .
C5D C 0.5179(6) -0.3243(4) -0.0426(5) 0.075(3) Uani 1 1 d . . . . .
H5D H 0.5288 -0.3493 -0.0159 0.090 Uiso 1 1 calc R U . . .
C6D C 0.5533(6) -0.3362(4) -0.0962(4) 0.078(3) Uani 1 1 d . . . . .
H6D H 0.5887 -0.3691 -0.1067 0.094 Uiso 1 1 calc R U . . .
C1E C 0.4565(4) -0.2285(4) 0.0491(4) 0.057(2) Uani 1 1 d . . . . .
C2E C 0.5063(4) -0.2226(4) 0.1037(4) 0.057(2) Uani 1 1 d . . . . .
H2E H 0.5356 -0.2609 0.0964 0.068 Uiso 1 1 calc R U . . .
C3E C 0.5146(4) -0.1617(4) 0.1692(4) 0.055(2) Uani 1 1 d . . . . .
H3E H 0.5486 -0.1598 0.2057 0.066 Uiso 1 1 calc R U . . .
C4E C 0.4734(4) -0.1037(4) 0.1817(4) 0.0517(19) Uani 1 1 d . . . . .
C5E C 0.4173(4) -0.1140(4) 0.1292(4) 0.055(2) Uani 1 1 d . . . . .
H5E H 0.3845 -0.0784 0.1384 0.066 Uiso 1 1 calc R U . . .
C6E C 0.4085(4) -0.1751(4) 0.0639(4) 0.064(2) Uani 1 1 d . . . . .
H6E H 0.3701 -0.1806 0.0295 0.076 Uiso 1 1 calc R U . . .
C1F C 0.4927(4) -0.0334(4) 0.2449(4) 0.0487(18) Uani 1 1 d . . . . .
C2F C 0.5252(4) -0.0281(4) 0.3076(4) 0.0495(18) Uani 1 1 d . . . . .
H2F H 0.5324 -0.0711 0.3117 0.059 Uiso 1 1 calc R U . . .
C3F C 0.5474(4) 0.0377(4) 0.3641(4) 0.0485(18) Uani 1 1 d . . . . .
H3F H 0.5680 0.0391 0.4068 0.058 Uiso 1 1 calc R U . . .
C4F C 0.5404(4) 0.1032(4) 0.3603(4) 0.0461(17) Uani 1 1 d . . . . .
C5F C 0.5090(4) 0.0978(4) 0.2972(4) 0.0518(19) Uani 1 1 d . . . . .
H5F H 0.5027 0.1408 0.2929 0.062 Uiso 1 1 calc R U . . .
C6F C 0.4863(4) 0.0312(4) 0.2396(4) 0.0527(19) Uani 1 1 d . . . . .
H6F H 0.4664 0.0294 0.1965 0.063 Uiso 1 1 calc R U . . .
C11 C 0.8143(4) 0.2977(4) 0.3052(4) 0.0499(18) Uani 1 1 d . . . . .
C21 C 0.8553(4) 0.2910(4) 0.3592(4) 0.0482(18) Uani 1 1 d . . . . .
H21 H 0.8804 0.2492 0.3480 0.058 Uiso 1 1 calc R U . . .
C31 C 0.8610(3) 0.3425(4) 0.4285(4) 0.0414(16) Uani 1 1 d . . . . .
C41 C 0.8246(4) 0.4048(4) 0.4443(3) 0.0436(17) Uani 1 1 d . . . . .
C51 C 0.7770(4) 0.4100(3) 0.3936(4) 0.0422(16) Uani 1 1 d . . . . .
C61 C 0.7740(4) 0.3574(4) 0.3251(4) 0.0461(18) Uani 1 1 d . . . . .
H61 H 0.7432 0.3620 0.2899 0.055 Uiso 1 1 calc R U . . .
O11 O 0.8341(2) 0.4611(2) 0.5124(2) 0.0463(12) Uani 1 1 d . . . . .
C71 C 0.8943(4) 0.5103(4) 0.5242(4) 0.0509(19) Uani 1 1 d . . . . .
H71A H 0.8885 0.5292 0.4897 0.061 Uiso 1 1 calc R U . . .
H71B H 0.9376 0.4847 0.5191 0.061 Uiso 1 1 calc R U . . .
C81 C 0.8990(4) 0.5724(4) 0.5980(4) 0.0505(19) Uani 1 1 d . . . . .
H81A H 0.9035 0.5527 0.6319 0.061 Uiso 1 1 calc R U . . .
H81B H 0.8555 0.5976 0.6024 0.061 Uiso 1 1 calc R U . . .
C91 C 0.9618(4) 0.6266(4) 0.6153(4) 0.061(2) Uani 1 1 d . . . . .
H91A H 1.0055 0.6022 0.6144 0.073 Uiso 1 1 calc R U . . .
H91B H 0.9592 0.6432 0.5792 0.073 Uiso 1 1 calc R U . . .
C101 C 0.9639(4) 0.6920(4) 0.6870(4) 0.063(2) Uani 1 1 d . . . . .
H10A H 1.0046 0.7254 0.6962 0.095 Uiso 1 1 calc R U . . .
H10B H 0.9675 0.6758 0.7230 0.095 Uiso 1 1 calc R U . . .
H10C H 0.9211 0.7167 0.6878 0.095 Uiso 1 1 calc R U . . .
C01 C 0.9044(4) 0.3314(4) 0.4864(4) 0.0480(18) Uani 1 1 d . . . . .
H01A H 0.9511 0.3172 0.4735 0.058 Uiso 1 1 calc R U . . .
H01B H 0.9111 0.3775 0.5303 0.058 Uiso 1 1 calc R U . . .
C12 C 0.8692(3) 0.2735(4) 0.4986(4) 0.0456(18) Uani 1 1 d . . . . .
C22 C 0.8137(3) 0.2866(3) 0.5367(4) 0.0441(17) Uani 1 1 d . . . . .
C32 C 0.7768(4) 0.2310(4) 0.5422(4) 0.0466(17) Uani 1 1 d . . . . .
C42 C 0.8013(4) 0.1611(4) 0.5101(4) 0.052(2) Uani 1 1 d . . . . .
H42 H 0.7787 0.1225 0.5138 0.063 Uiso 1 1 calc R U . . .
C52 C 0.8569(4) 0.1479(4) 0.4741(4) 0.055(2) Uani 1 1 d . . . . .
H52 H 0.8722 0.1005 0.4530 0.066 Uiso 1 1 calc R U . . .
C62 C 0.8910(4) 0.2032(4) 0.4681(4) 0.0511(19) Uani 1 1 d . . . . .
H62 H 0.9296 0.1935 0.4430 0.061 Uiso 1 1 calc R U . . .
O12 O 0.7898(2) 0.3542(3) 0.5665(3) 0.0527(13) Uani 1 1 d . . . . .
C72 C 0.8309(5) 0.4084(5) 0.6282(5) 0.084(3) Uani 1 1 d . . . . .
H72A H 0.8280 0.4553 0.6272 0.101 Uiso 1 1 calc R U . . .
H72B H 0.8804 0.3968 0.6273 0.101 Uiso 1 1 calc R U . . .
C82 C 0.8115(6) 0.4169(8) 0.6934(6) 0.137(4) Uani 1 1 d . . . . .
H82A H 0.8334 0.3815 0.7067 0.164 Uiso 1 1 calc R U . . .
H82B H 0.7601 0.4099 0.6894 0.164 Uiso 1 1 calc R U . . .
C92 C 0.8405(6) 0.5003(8) 0.7514(6) 0.137(4) Uani 1 1 d . . . . .
H92A H 0.8914 0.5075 0.7527 0.164 Uiso 1 1 calc R U . . .
H92B H 0.8169 0.5352 0.7383 0.164 Uiso 1 1 calc R U . . .
C102 C 0.8268(6) 0.5119(8) 0.8163(6) 0.137(4) Uani 1 1 d . . . . .
H10D H 0.8419 0.5622 0.8506 0.205 Uiso 1 1 calc R U . . .
H10E H 0.8525 0.4792 0.8301 0.205 Uiso 1 1 calc R U . . .
H10F H 0.7765 0.5027 0.8142 0.205 Uiso 1 1 calc R U . . .
C02 C 0.7129(3) 0.2443(4) 0.5775(4) 0.0464(17) Uani 1 1 d . . . . .
H02A H 0.7203 0.2920 0.6197 0.056 Uiso 1 1 calc R U . . .
H02B H 0.7059 0.2069 0.5927 0.056 Uiso 1 1 calc R U . . .
C13 C 0.5665(3) 0.1737(4) 0.4209(3) 0.0407(16) Uani 1 1 d . . . . .
C23 C 0.6232(3) 0.1780(4) 0.4709(3) 0.0426(16) Uani 1 1 d . . . . .
H23 H 0.6456 0.1355 0.4643 0.051 Uiso 1 1 calc R U . . .
C33 C 0.6471(3) 0.2430(4) 0.5296(3) 0.0420(17) Uani 1 1 d . . . . .
C43 C 0.6139(4) 0.3039(4) 0.5405(4) 0.0441(17) Uani 1 1 d . . . . .
C53 C 0.5623(4) 0.3050(4) 0.4890(4) 0.0429(16) Uani 1 1 d . . . . .
C63 C 0.5397(4) 0.2373(4) 0.4282(4) 0.0451(17) Uani 1 1 d . . . . .
H63 H 0.5055 0.2364 0.3922 0.054 Uiso 1 1 calc R U . . .
O13 O 0.6286(3) 0.3679(3) 0.6030(3) 0.0529(13) Uani 1 1 d . . . . .
C73 C 0.5970(5) 0.3641(5) 0.6571(4) 0.070(3) Uani 1 1 d . . . . .
H73A H 0.6144 0.3234 0.6648 0.085 Uiso 1 1 d R U . A .
H73B H 0.5458 0.3542 0.6420 0.085 Uiso 1 1 d R U . . .
C83 C 0.6073(6) 0.4365(6) 0.7210(6) 0.099(4) Uani 0.59(2) 1 d . . P A 11
H83A H 0.6113 0.4245 0.7603 0.119 Uiso 0.59(2) 1 d R U P A 11
H83B H 0.6527 0.4607 0.7233 0.119 Uiso 0.59(2) 1 d R U P A 11
C93 C 0.5605(8) 0.4814(9) 0.7239(9) 0.072(6) Uani 0.59(2) 1 d . . P A 11
H93A H 0.5544 0.4877 0.6811 0.086 Uiso 0.59(2) 1 d R U P A 11
H93B H 0.5803 0.5288 0.7628 0.086 Uiso 0.59(2) 1 d R U P A 11
C103 C 0.4832(5) 0.4688(5) 0.7433(6) 0.084(3) Uani 0.59(2) 1 d . . P A 11
H100 H 0.4629 0.5153 0.7660 0.126 Uiso 0.59(2) 1 d R U P A 11
H101 H 0.4858 0.4454 0.7736 0.126 Uiso 0.59(2) 1 d R U P A 11
H102 H 0.4538 0.4376 0.6987 0.126 Uiso 0.59(2) 1 d R U P A 11
C89 C 0.6073(6) 0.4365(6) 0.7210(6) 0.099(4) Uani 0.41(2) 1 d . . P A 12
H89A H 0.6512 0.4370 0.7503 0.119 Uiso 0.41(2) 1 calc R U P A 12
H89B H 0.6152 0.4734 0.7054 0.119 Uiso 0.41(2) 1 calc R U P A 12
C99 C 0.5529(10) 0.4612(11) 0.7669(11) 0.061(7) Uiso 0.41(2) 1 d . . P A 12
H99A H 0.5499 0.4275 0.7873 0.074 Uiso 0.41(2) 1 calc R U P A 12
H99B H 0.5713 0.5089 0.8061 0.074 Uiso 0.41(2) 1 calc R U P A 12
C109 C 0.4832(5) 0.4688(5) 0.7433(6) 0.084(3) Uani 0.41(2) 1 d . . P A 12
H103 H 0.4563 0.4858 0.7823 0.126 Uiso 0.41(2) 1 calc R U P A 12
H104 H 0.4618 0.4220 0.7062 0.126 Uiso 0.41(2) 1 calc R U P A 12
H105 H 0.4834 0.5040 0.7251 0.126 Uiso 0.41(2) 1 calc R U P A 12
C03 C 0.5330(4) 0.3733(4) 0.4925(4) 0.0478(18) Uani 1 1 d . . . . .
H03A H 0.4813 0.3665 0.4838 0.057 Uiso 1 1 calc R U . . .
H03B H 0.5474 0.4136 0.5400 0.057 Uiso 1 1 calc R U . . .
C14 C 0.5580(4) 0.3927(3) 0.4400(3) 0.0405(16) Uani 1 1 d . . . . .
C24 C 0.6255(3) 0.4263(3) 0.4513(4) 0.0420(16) Uani 1 1 d . . . . .
C34 C 0.6519(3) 0.4378(3) 0.4005(3) 0.0393(16) Uani 1 1 d . . . . .
C44 C 0.6092(3) 0.4182(4) 0.3367(4) 0.0431(16) Uani 1 1 d . . . . .
H44 H 0.6263 0.4259 0.3014 0.052 Uiso 1 1 calc R U . . .
C54 C 0.5407(3) 0.3869(4) 0.3253(4) 0.0463(17) Uani 1 1 d . . . . .
H54 H 0.5109 0.3744 0.2826 0.056 Uiso 1 1 calc R U . . .
C64 C 0.5168(4) 0.3744(3) 0.3766(4) 0.0465(18) Uani 1 1 d . . . . .
H64 H 0.4708 0.3526 0.3679 0.056 Uiso 1 1 calc R U . . .
O14 O 0.6666(2) 0.4476(2) 0.5150(2) 0.0454(12) Uani 1 1 d . . . . .
C74 C 0.6526(4) 0.5188(4) 0.5676(4) 0.055(2) Uani 1 1 d . . . . .
H74A H 0.6034 0.5181 0.5755 0.066 Uiso 1 1 calc R U . . .
H74B H 0.6601 0.5552 0.5513 0.066 Uiso 1 1 calc R U . . .
C84 C 0.7003(4) 0.5384(4) 0.6338(4) 0.059(2) Uani 1 1 d . . . . .
H84A H 0.7492 0.5418 0.6259 0.071 Uiso 1 1 calc R U . . .
H84B H 0.6954 0.4992 0.6472 0.071 Uiso 1 1 calc R U . . .
C94 C 0.6864(5) 0.6091(4) 0.6937(5) 0.069(2) Uani 1 1 d . . . . .
H94A H 0.6356 0.6086 0.6962 0.083 Uiso 1 1 calc R U . . .
H94B H 0.7111 0.6120 0.7377 0.083 Uiso 1 1 calc R U . . .
C104 C 0.7080(6) 0.6747(5) 0.6890(5) 0.093(3) Uani 1 1 d . . . . .
H10J H 0.6959 0.7175 0.7291 0.139 Uiso 1 1 calc R U . . .
H10K H 0.6838 0.6727 0.6457 0.139 Uiso 1 1 calc R U . . .
H10L H 0.7587 0.6774 0.6892 0.139 Uiso 1 1 calc R U . . .
C04 C 0.7263(3) 0.4702(3) 0.4128(4) 0.0448(17) Uani 1 1 d . . . . .
H04A H 0.7393 0.5063 0.4624 0.054 Uiso 1 1 calc R U . . .
H04B H 0.7296 0.4952 0.3838 0.054 Uiso 1 1 calc R U . . .
C1G C 0.6170(4) 0.7323(4) 0.2372(4) 0.0463(17) Uani 1 1 d . . . . .
C2G C 0.6659(4) 0.7291(4) 0.1953(4) 0.055(2) Uani 1 1 d . . . . .
H2G H 0.7023 0.7669 0.2127 0.066 Uiso 1 1 calc R U . . .
C3G C 0.6635(4) 0.6719(4) 0.1279(4) 0.056(2) Uani 1 1 d . . . . .
H3G H 0.6980 0.6709 0.1002 0.067 Uiso 1 1 calc R U . . .
C4G C 0.6096(4) 0.6161(4) 0.1016(4) 0.0497(19) Uani 1 1 d . . . . .
C5G C 0.5589(4) 0.6205(4) 0.1421(4) 0.0501(18) Uani 1 1 d . . . . .
H5G H 0.5210 0.5841 0.1239 0.060 Uiso 1 1 calc R U . . .
C6G C 0.5621(4) 0.6776(4) 0.2096(4) 0.0473(17) Uani 1 1 d . . . . .
H6G H 0.5270 0.6793 0.2369 0.057 Uiso 1 1 calc R U . . .
C1H C 0.6119(4) 0.5510(4) 0.0329(4) 0.0501(18) Uani 1 1 d . . . . .
C2H C 0.6433(4) 0.5557(4) -0.0187(4) 0.058(2) Uani 1 1 d . . . . .
H2H H 0.6558 0.6021 -0.0141 0.070 Uiso 1 1 calc R U . . .
C3H C 0.6571(4) 0.4949(4) -0.0768(4) 0.061(2) Uani 1 1 d . . . . .
H3H H 0.6774 0.5002 -0.1118 0.073 Uiso 1 1 calc R U . . .
C4H C 0.6411(4) 0.4247(4) -0.0845(4) 0.058(2) Uani 1 1 d . . . . .
C5H C 0.6046(4) 0.4199(4) -0.0357(4) 0.058(2) Uani 1 1 d . . . . .
H5H H 0.5893 0.3737 -0.0416 0.070 Uiso 1 1 calc R U . . .
C6H C 0.5900(4) 0.4818(4) 0.0217(4) 0.055(2) Uani 1 1 d . . . . .
H6H H 0.5646 0.4769 0.0541 0.066 Uiso 1 1 calc R U . . .
C1I C 0.6755(5) 0.3606(4) -0.1317(4) 0.064(2) Uani 1 1 d . . . . .
C2I C 0.6539(5) 0.2901(4) -0.1446(4) 0.067(2) Uani 1 1 d . . . . .
H2I H 0.6063 0.2776 -0.1451 0.080 Uiso 1 1 calc R U . . .
C3I C 0.7024(5) 0.2393(5) -0.1564(5) 0.074(3) Uani 1 1 d . . . . .
H3I H 0.6864 0.1914 -0.1676 0.089 Uiso 1 1 calc R U . . .
C4I C 0.7732(5) 0.2543(4) -0.1530(4) 0.065(2) Uani 1 1 d . . . . .
C5I C 0.7898(5) 0.3194(4) -0.1555(4) 0.067(2) Uani 1 1 d . . . . .
H5I H 0.8345 0.3276 -0.1655 0.080 Uiso 1 1 calc R U . . .
C6I C 0.7432(5) 0.3707(5) -0.1439(4) 0.067(2) Uani 1 1 d . . . . .
H6I H 0.7569 0.4146 -0.1442 0.081 Uiso 1 1 calc R U . . .
C1J C 0.8282(5) 0.2266(4) -0.1203(5) 0.064(2) Uani 1 1 d . . . . .
C2J C 0.8085(5) 0.2055(4) -0.0710(5) 0.074(3) Uani 1 1 d . . . . .
H2J H 0.7647 0.1790 -0.0804 0.088 Uiso 1 1 calc R U . . .
C3J C 0.8527(5) 0.2231(5) -0.0094(5) 0.074(3) Uani 1 1 d . . . . .
H3J H 0.8386 0.2096 0.0236 0.088 Uiso 1 1 calc R U . . .
C4J C 0.9178(5) 0.2607(5) 0.0047(6) 0.079(3) Uani 1 1 d . . . . .
C5J C 0.9436(6) 0.2637(6) -0.0510(5) 0.079(3) Uani 1 1 d . . . . .
H5J H 0.9915 0.2785 -0.0463 0.095 Uiso 1 1 calc R U . . .
C6J C 0.8997(5) 0.2451(5) -0.1132(5) 0.080(3) Uani 1 1 d . . . . .
H6J H 0.9184 0.2449 -0.1516 0.096 Uiso 1 1 calc R U . . .
C1K C 0.9448(5) 0.3143(5) 0.0806(5) 0.069(2) Uani 1 1 d . . . . .
C2K C 0.9232(5) 0.3111(5) 0.1371(5) 0.067(2) Uani 1 1 d . . . . .
H2K H 0.9044 0.2661 0.1318 0.080 Uiso 1 1 calc R U . . .
C3K C 0.9283(4) 0.3718(4) 0.2014(4) 0.063(2) Uani 1 1 d . . . . .
H3K H 0.9146 0.3672 0.2396 0.075 Uiso 1 1 calc R U . . .
C4K C 0.9533(4) 0.4403(4) 0.2115(5) 0.058(2) Uani 1 1 d . . . . .
C5K C 0.9806(5) 0.4417(6) 0.1570(5) 0.079(3) Uani 1 1 d . . . . .
H5K H 1.0031 0.4859 0.1640 0.095 Uiso 1 1 calc R U . . .
C6K C 0.9772(5) 0.3818(5) 0.0921(5) 0.077(3) Uani 1 1 d . . . . .
H6K H 0.9961 0.3855 0.0555 0.092 Uiso 1 1 calc R U . . .
C1L C 0.9476(4) 0.5073(4) 0.2758(4) 0.059(2) Uani 1 1 d . . . . .
C2L C 0.9026(8) 0.5106(5) 0.3196(6) 0.120(5) Uani 1 1 d . . . . .
H2L H 0.8760 0.4676 0.3102 0.144 Uiso 1 1 calc R U . . .
C3L C 0.8940(9) 0.5735(5) 0.3768(5) 0.133(6) Uani 1 1 d . . . . .
H3L H 0.8637 0.5716 0.4071 0.159 Uiso 1 1 calc R U . . .
C4L C 0.9268(4) 0.6391(4) 0.3929(5) 0.063(2) Uani 1 1 d . . . . .
C5L C 0.9719(6) 0.6356(5) 0.3514(7) 0.110(5) Uani 1 1 d . . . . .
H5L H 1.0004 0.6782 0.3630 0.132 Uiso 1 1 calc R U . . .
C6L C 0.9801(7) 0.5733(5) 0.2919(7) 0.115(5) Uani 1 1 d . . . . .
H6L H 1.0092 0.5763 0.2611 0.138 Uiso 1 1 calc R U . . .
C15 C 0.6244(4) 0.7898(4) 0.3114(3) 0.0436(17) Uani 1 1 d . . . . .
C25 C 0.5983(4) 0.7785(4) 0.3626(4) 0.0443(17) Uani 1 1 d . . . . .
H25 H 0.5736 0.7333 0.3491 0.053 Uiso 1 1 calc R U . . .
C35 C 0.6065(3) 0.8300(3) 0.4326(3) 0.0404(16) Uani 1 1 d . . . . .
C45 C 0.6449(4) 0.8953(4) 0.4511(4) 0.0442(17) Uani 1 1 d . . . . .
C55 C 0.6759(4) 0.9079(3) 0.4034(4) 0.0459(17) Uani 1 1 d . . . . .
C65 C 0.6647(4) 0.8555(3) 0.3334(4) 0.0434(17) Uani 1 1 d . . . . .
H65 H 0.6845 0.8644 0.3000 0.052 Uiso 1 1 calc R U . . .
O15 O 0.6514(2) 0.9508(2) 0.5209(2) 0.0418(11) Uani 1 1 d . . . . .
C75 C 0.5971(4) 0.9989(4) 0.5310(4) 0.0491(18) Uani 1 1 d . . . . .
H75A H 0.5519 0.9734 0.5269 0.059 Uiso 1 1 calc R U . . .
H75B H 0.5929 1.0149 0.4943 0.059 Uiso 1 1 calc R U . . .
C85 C 0.6131(4) 1.0640(4) 0.6020(4) 0.0513(19) Uani 1 1 d . . . . .
H85A H 0.6095 1.0484 0.6382 0.062 Uiso 1 1 calc R U . . .
H85B H 0.6619 1.0838 0.6088 0.062 Uiso 1 1 calc R U . . .
C95 C 0.5651(4) 1.1228(4) 0.6118(4) 0.0527(19) Uani 1 1 d . . . . .
H95A H 0.5161 1.1029 0.6035 0.063 Uiso 1 1 calc R U . . .
H95B H 0.5699 1.1399 0.5768 0.063 Uiso 1 1 calc R U . . .
C105 C 0.5809(4) 1.1870(4) 0.6851(4) 0.054(2) Uani 1 1 d . . . . .
H10M H 0.5487 1.2242 0.6890 0.081 Uiso 1 1 calc R U . . .
H10N H 0.6292 1.2073 0.6932 0.081 Uiso 1 1 calc R U . . .
H10O H 0.5749 1.1706 0.7198 0.081 Uiso 1 1 calc R U . . .
C05 C 0.5795(4) 0.8136(4) 0.4865(4) 0.0466(17) Uani 1 1 d . . . . .
H05A H 0.5802 0.8589 0.5306 0.056 Uiso 1 1 calc R U . . .
H05B H 0.5306 0.7919 0.4696 0.056 Uiso 1 1 calc R U . . .
C16 C 0.6254(4) 0.7616(4) 0.4994(3) 0.0457(17) Uani 1 1 d . . . . .
C26 C 0.6871(4) 0.7853(4) 0.5498(4) 0.0506(19) Uani 1 1 d . . . . .
C36 C 0.7346(4) 0.7371(4) 0.5538(4) 0.0530(19) Uani 1 1 d . . . . .
C46 C 0.7151(4) 0.6637(4) 0.5144(4) 0.055(2) Uani 1 1 d . . . . .
H46 H 0.7445 0.6298 0.5196 0.066 Uiso 1 1 calc R U . . .
C56 C 0.6535(4) 0.6389(4) 0.4676(4) 0.0501(19) Uani 1 1 d . . . . .
H56 H 0.6415 0.5884 0.4402 0.060 Uiso 1 1 calc R U . . .
C66 C 0.6098(4) 0.6873(3) 0.4606(4) 0.0435(16) Uani 1 1 d . . . . .
H66 H 0.5676 0.6694 0.4284 0.052 Uiso 1 1 calc R U . . .
O16 O 0.7021(3) 0.8598(3) 0.5936(3) 0.0645(16) Uani 1 1 d . . . . .
C76 C 0.6625(5) 0.8846(7) 0.6473(5) 0.127(6) Uani 1 1 d D . . . .
H76A H 0.6210 0.9043 0.6325 0.153 Uiso 1 1 calc R U . . .
H76B H 0.6451 0.8419 0.6512 0.153 Uiso 1 1 calc R U . . .
C86 C 0.6912(6) 0.9361(7) 0.7137(5) 0.131(4) Uani 1 1 d D . . . .
H86A H 0.6769 0.9176 0.7453 0.157 Uiso 1 1 calc R U . . .
H86B H 0.6650 0.9792 0.7226 0.157 Uiso 1 1 calc R U . . .
C96 C 0.7621(6) 0.9636(7) 0.7406(5) 0.131(4) Uani 1 1 d D . . . .
H96A H 0.7850 0.9605 0.7013 0.157 Uiso 1 1 calc R U . . .
H96B H 0.7850 0.9309 0.7570 0.157 Uiso 1 1 calc R U . . .
C106 C 0.7767(7) 1.0362(7) 0.7962(8) 0.201(10) Uani 1 1 d D . . . .
H10P H 0.8275 1.0476 0.8093 0.302 Uiso 1 1 calc R U . . .
H10Q H 0.7562 1.0405 0.8367 0.302 Uiso 1 1 calc R U . . .
H10R H 0.7565 1.0702 0.7807 0.302 Uiso 1 1 calc R U . . .
C06 C 0.8045(4) 0.7657(4) 0.6017(4) 0.060(2) Uani 1 1 d . . . . .
H06A H 0.8012 0.8147 0.6400 0.072 Uiso 1 1 calc R U . . .
H06B H 0.8185 0.7333 0.6222 0.072 Uiso 1 1 calc R U . . .
C17 C 0.9125(4) 0.7070(4) 0.4527(5) 0.061(2) Uani 1 1 d . . . . .
C27 C 0.8721(4) 0.7070(4) 0.5000(5) 0.063(2) Uani 1 1 d . . . . .
H27 H 0.8530 0.6615 0.4930 0.075 Uiso 1 1 calc R U . . .
C37 C 0.8570(4) 0.7683(4) 0.5572(5) 0.063(2) Uani 1 1 d . . . . .
C47 C 0.8893(4) 0.8351(4) 0.5683(5) 0.063(2) Uani 1 1 d . . . . .
C57 C 0.9255(4) 0.8388(4) 0.5187(5) 0.067(3) Uani 1 1 d . . . . .
C67 C 0.9380(4) 0.7751(4) 0.4600(5) 0.064(2) Uani 1 1 d . . . . .
H67 H 0.9629 0.7776 0.4261 0.077 Uiso 1 1 calc R U . . .
O17 O 0.8848(3) 0.8986(3) 0.6284(3) 0.076(2) Uani 1 1 d . . . . .
C77 C 0.9288(6) 0.9022(7) 0.6907(7) 0.151(7) Uani 1 1 d . . . . .
H77A H 0.9086 0.9329 0.7333 0.181 Uiso 1 1 calc R U . . .
H77B H 0.9313 0.8531 0.6870 0.181 Uiso 1 1 calc R U . . .
C87 C 0.9955(8) 0.9316(13) 0.6944(10) 0.223(6) Uani 1 1 d . . . . .
H87A H 1.0181 0.8940 0.6572 0.267 Uiso 1 1 calc R U . . .
H87B H 0.9895 0.9719 0.6825 0.267 Uiso 1 1 calc R U . . .
C97 C 1.0415(8) 0.9570(13) 0.7555(10) 0.223(6) Uani 1 1 d . . . . .
H97A H 1.0371 0.9238 0.7761 0.267 Uiso 1 1 calc R U . . .
H97B H 1.0284 1.0049 0.7888 0.267 Uiso 1 1 calc R U . . .
C107 C 1.1189(7) 0.9645(11) 0.7460(10) 0.223(6) Uani 1 1 d . . . . .
H10S H 1.1483 0.9873 0.7919 0.334 Uiso 1 1 calc R U . . .
H10T H 1.1231 0.9945 0.7225 0.334 Uiso 1 1 calc R U . . .
H10U H 1.1341 0.9165 0.7178 0.334 Uiso 1 1 calc R U . . .
C07 C 0.9520(4) 0.9105(4) 0.5210(5) 0.078(3) Uani 1 1 d . . . . .
H07A H 0.9513 0.9508 0.5683 0.093 Uiso 1 1 calc R U . . .
H07B H 1.0010 0.9074 0.5120 0.093 Uiso 1 1 calc R U . . .
C18 C 0.9078(4) 0.9270(4) 0.4676(5) 0.065(2) Uani 1 1 d . . . . .
C28 C 0.8413(4) 0.9475(4) 0.4751(5) 0.058(2) Uani 1 1 d . . . . .
C38 C 0.7999(4) 0.9578(4) 0.4213(4) 0.0514(19) Uani 1 1 d . . . . .
C48 C 0.8291(4) 0.9496(4) 0.3643(5) 0.069(3) Uani 1 1 d . . . . .
H48 H 0.8021 0.9576 0.3291 0.082 Uiso 1 1 calc R U . . .
C58 C 0.8968(5) 0.9300(4) 0.3567(5) 0.077(3) Uani 1 1 d . . . . .
H58 H 0.9163 0.9243 0.3168 0.093 Uiso 1 1 calc R U . . .
C68 C 0.9358(5) 0.9189(4) 0.4095(6) 0.078(3) Uani 1 1 d . . . . .
H68 H 0.9824 0.9056 0.4052 0.094 Uiso 1 1 calc R U . . .
O18 O 0.8130(3) 0.9490(3) 0.5303(3) 0.0583(14) Uani 1 1 d . . . . .
C78 C 0.8035(4) 1.0187(4) 0.5869(4) 0.061(2) Uani 1 1 d . . . . .
H78A H 0.7890 1.0111 0.6253 0.073 Uiso 1 1 calc R U . . .
H78B H 0.7650 1.0404 0.5703 0.073 Uiso 1 1 calc R U . . .
C88 C 0.8678(4) 1.0718(4) 0.6157(4) 0.063(2) Uani 1 1 d . . . . .
H88A H 0.8845 1.0776 0.5773 0.076 Uiso 1 1 calc R U . . .
H88B H 0.9055 1.0527 0.6363 0.076 Uiso 1 1 calc R U . . .
C98 C 0.8509(4) 1.1464(4) 0.6722(4) 0.065(2) Uani 1 1 d . . . . .
H98A H 0.8069 1.1607 0.6549 0.078 Uiso 1 1 calc R U . . .
H98B H 0.8440 1.1427 0.7148 0.078 Uiso 1 1 calc R U . . .
C108 C 0.9111(5) 1.2048(5) 0.6903(5) 0.083(3) Uani 1 1 d . . . . .
H10X H 0.8996 1.2514 0.7262 0.124 Uiso 1 1 calc R U . . .
H10Y H 0.9173 1.2090 0.6483 0.124 Uiso 1 1 calc R U . . .
H10Z H 0.9545 1.1909 0.7080 0.124 Uiso 1 1 calc R U . . .
C08 C 0.7240(4) 0.9756(4) 0.4251(4) 0.0522(19) Uani 1 1 d . . . . .
H08A H 0.7098 0.9974 0.3939 0.063 Uiso 1 1 calc R U . . .
H08B H 0.7195 1.0114 0.4733 0.063 Uiso 1 1 calc R U . . .
O1M O 0.5770(5) 0.1216(5) 0.1299(5) 0.132(4) Uani 1 1 d . . . . .
O2M O 0.7111(4) -0.0334(4) 0.2390(6) 0.120(3) Uani 1 1 d . . . . .
C1M C 0.6425(4) 0.1970(4) 0.2683(5) 0.068(2) Uani 1 1 d . . . . .
H1M H 0.6168 0.2245 0.2498 0.082 Uiso 1 1 calc R U . . .
C2M C 0.6773(5) 0.2292(5) 0.3362(5) 0.073(3) Uani 1 1 d . . . . .
H2M H 0.6748 0.2794 0.3651 0.088 Uiso 1 1 calc R U . . .
C3M C 0.7154(5) 0.1899(6) 0.3623(4) 0.079(3) Uani 1 1 d . . . . .
H3M H 0.7401 0.2134 0.4086 0.095 Uiso 1 1 calc R U . . .
C4M C 0.7181(4) 0.1178(6) 0.3227(5) 0.073(3) Uani 1 1 d . . . . .
H4M H 0.7445 0.0913 0.3420 0.088 Uiso 1 1 calc R U . . .
C5M C 0.6419(8) -0.1097(6) 0.0998(8) 0.136(6) Uani 1 1 d . . . . .
H5M H 0.6648 -0.1384 0.1186 0.164 Uiso 1 1 calc R U . . .
C6M C 0.6056(13) -0.1412(8) 0.0310(8) 0.186(11) Uani 1 1 d . . . . .
H6M H 0.6031 -0.1921 0.0025 0.223 Uiso 1 1 calc R U . . .
C7M C 0.5754(13) -0.0998(8) 0.0066(9) 0.186(11) Uani 1 1 d . . . . .
H7M H 0.5534 -0.1212 -0.0407 0.223 Uiso 1 1 calc R U . . .
C8M C 0.5746(8) -0.0272(8) 0.0468(6) 0.159(7) Uani 1 1 d . . . . .
H8M H 0.5488 -0.0002 0.0278 0.191 Uiso 1 1 calc R U . . .
C9M C 0.6105(7) 0.0091(6) 0.1151(6) 0.097(4) Uani 1 1 d . . . . .
C10M C 0.6087(6) 0.0859(6) 0.1550(5) 0.084(3) Uani 1 1 d . . . . .
C11M C 0.6465(4) 0.1211(4) 0.2272(4) 0.057(2) Uani 1 1 d . . . . .
C12M C 0.6832(4) 0.0818(4) 0.2548(4) 0.056(2) Uani 1 1 d . . . . .
C13M C 0.6828(5) 0.0023(6) 0.2139(7) 0.088(3) Uani 1 1 d . . . . .
C14M C 0.6428(6) -0.0319(5) 0.1407(5) 0.088(4) Uani 1 1 d . . . . .
O1N O 0.6943(3) 0.5098(3) 0.2712(3) 0.0731(18) Uani 1 1 d . . . . .
O2N O 0.8749(6) 0.5958(6) 0.1514(6) 0.076(3) Uiso 0.6 1 d . . P . .
O2NN O 0.8301(9) 0.6035(9) 0.1243(9) 0.077(4) Uiso 0.4 1 d . . P . .
C1N C 0.7120(5) 0.4105(4) 0.1347(5) 0.071(3) Uani 1 1 d . . . . .
H1N H 0.6822 0.3939 0.1569 0.086 Uiso 1 1 calc R U . . .
C2N C 0.7265(6) 0.3645(5) 0.0688(5) 0.083(3) Uani 1 1 d . . . . .
H2N H 0.7050 0.3165 0.0454 0.099 Uiso 1 1 calc R U . . .
C3N C 0.7705(6) 0.3858(5) 0.0361(5) 0.088(3) Uani 1 1 d . . . . .
H3N H 0.7802 0.3525 -0.0088 0.106 Uiso 1 1 calc R U . . .
C4N C 0.8008(6) 0.4562(5) 0.0686(5) 0.090(3) Uani 1 1 d . . . . .
H4N H 0.8314 0.4718 0.0463 0.108 Uiso 1 1 calc R U . . .
C5N C 0.8282(5) 0.7041(4) 0.2706(5) 0.082(3) Uani 1 1 d . . . . .
H5N H 0.8596 0.7198 0.2491 0.098 Uiso 1 1 calc R U . . .
C6N C 0.8098(5) 0.7517(4) 0.3333(5) 0.068(2) Uani 1 1 d . . . . .
H6N H 0.8282 0.8008 0.3547 0.082 Uiso 1 1 calc R U . . .
C7N C 0.7650(4) 0.7300(4) 0.3662(4) 0.059(2) Uani 1 1 d . . . . .
H7N H 0.7522 0.7639 0.4093 0.071 Uiso 1 1 calc R U . . .
C8N C 0.7393(4) 0.6584(4) 0.3355(4) 0.059(2) Uani 1 1 d . . . . .
H8N H 0.7098 0.6426 0.3585 0.071 Uiso 1 1 calc R U . . .
C9N C 0.7561(4) 0.6091(4) 0.2712(4) 0.0486(18) Uani 1 1 d . . . . .
C10N C 0.7273(4) 0.5305(4) 0.2391(4) 0.055(2) Uani 1 1 d . . . . .
C11N C 0.7421(4) 0.4818(4) 0.1682(4) 0.054(2) Uani 1 1 d . . . . .
C12N C 0.7858(5) 0.5044(5) 0.1352(4) 0.071(3) Uani 1 1 d . . . . .
C13N C 0.8193(7) 0.5800(5) 0.1713(6) 0.105(4) Uani 1 1 d . . . . .
C14N C 0.7997(5) 0.6309(4) 0.2381(5) 0.065(2) Uani 1 1 d . . . . .
O1P O 0.8732(9) 0.7463(10) 0.9255(9) 0.216(8) Uiso 0.8 1 d D . P . .
H1P H 0.8891 0.7189 0.9418 0.324 Uiso 0.8 1 d R U P . .
C1P C 0.8676(11) 0.7094(11) 0.8509(10) 0.169(9) Uiso 0.8 1 d D . P . .
H1P1 H 0.8838 0.7457 0.8379 0.253 Uiso 0.8 1 d R U P . .
H1P2 H 0.8207 0.6884 0.8253 0.253 Uiso 0.8 1 d R U P . .
H1P3 H 0.8999 0.6710 0.8391 0.253 Uiso 0.8 1 d R U P . .
O2P O 0.7855(13) 0.6827(14) 0.9946(13) 0.182(10) Uiso 0.5 1 d D . P B 1
H2P H 0.8073 0.6896 0.9668 0.274 Uiso 0.5 1 d R U P B 1
C2P C 0.8161(18) 0.6244(17) 1.001(2) 0.166(15) Uiso 0.5 1 d D . P B 1
H2P1 H 0.8670 0.6348 1.0091 0.250 Uiso 0.5 1 d R U P B 1
H2P2 H 0.8030 0.5772 0.9601 0.250 Uiso 0.5 1 d R U P B 1
H2P3 H 0.8014 0.6234 1.0422 0.250 Uiso 0.5 1 d R U P B 1
O3P O 0.8646(13) 0.6709(14) 1.0068(14) 0.173(9) Uiso 0.5 1 d D . P C 2
H3P H 0.8932 0.6918 1.0438 0.260 Uiso 0.5 1 d R U P C 2
C3P C 0.859(2) 0.5956(15) 0.988(3) 0.22(2) Uiso 0.5 1 d D . P C 2
H3P1 H 0.8982 0.5718 0.9654 0.334 Uiso 0.5 1 d R U P C 2
H3P2 H 0.8149 0.5735 0.9563 0.334 Uiso 0.5 1 d R U P C 2
H3P3 H 0.8580 0.5897 1.0304 0.334 Uiso 0.5 1 d R U P C 2
O4P O 0.9813(13) 0.8777(15) 0.8976(14) 0.299(13) Uiso 0.7 1 d D . P . .
H4P H 0.9831 0.9231 0.9157 0.449 Uiso 0.7 1 d R U P . .
C4P C 0.9487(16) 0.8561(19) 0.9410(17) 0.265(19) Uiso 0.7 1 d D . P . .
H4P1 H 0.9852 0.8464 0.9706 0.397 Uiso 0.7 1 d R U P . .
H4P2 H 0.9176 0.8121 0.9121 0.397 Uiso 0.7 1 d R U P . .
H4P3 H 0.9217 0.8948 0.9704 0.397 Uiso 0.7 1 d R U P . .
O5P O 1.0095(11) 1.0430(13) 0.9422(13) 0.248(10) Uiso 0.7 1 d D . P . .
H5P H 0.9992 1.0531 0.9817 0.371 Uiso 0.7 1 d R U P . .
C5P C 0.9534(12) 1.0547(14) 0.9010(13) 0.178(11) Uiso 0.7 1 d D . P . .
H5P1 H 0.9715 1.0749 0.8728 0.267 Uiso 0.7 1 d R U P . .
H5P2 H 0.9241 1.0890 0.9322 0.267 Uiso 0.7 1 d R U P . .
H5P3 H 0.9255 1.0090 0.8702 0.267 Uiso 0.7 1 d R U P . .
O6P O 1.0321(9) 0.6164(9) 1.1535(8) 0.194(7) Uiso 0.7 1 d D . P D 3
H6P H 0.9938 0.6283 1.1682 0.292 Uiso 0.7 1 d R U P D 3
C6P C 1.0216(9) 0.5700(8) 1.0803(7) 0.092(5) Uiso 0.7 1 d D . P D 3
H6P1 H 0.9781 0.5812 1.0601 0.138 Uiso 0.7 1 d R U P D 3
H6P2 H 1.0175 0.5194 1.0712 0.138 Uiso 0.7 1 d R U P D 3
H6P3 H 1.0606 0.5777 1.0590 0.138 Uiso 0.7 1 d R U P D 3
O7P O 0.811(3) 0.814(3) 1.086(3) 0.36(3) Uiso 0.35 1 d D . P E 4
H7P H 0.8272 0.8265 1.1274 0.544 Uiso 0.35 1 d R U P E 4
C7P C 0.824(2) 0.874(2) 1.071(2) 0.129(14) Uiso 0.35 1 d D . P E 4
H7P1 H 0.7805 0.8727 1.0421 0.193 Uiso 0.35 1 d R U P E 4
H7P2 H 0.8623 0.8617 1.0437 0.193 Uiso 0.35 1 d R U P E 4
H7P3 H 0.8345 0.9218 1.1112 0.193 Uiso 0.35 1 d R U P E 4
O8P O 0.9351(15) 0.7184(16) 1.1389(16) 0.211(13) Uiso 0.45 1 d D . P F 5
H8P H 0.9200 0.6931 1.1561 0.316 Uiso 0.45 1 d R U P F 5
C8P C 0.8902(16) 0.7755(17) 1.1462(18) 0.145(13) Uiso 0.45 1 d D . P F 5
H8P1 H 0.8681 0.8040 1.1874 0.218 Uiso 0.45 1 d R U P F 5
H8P2 H 0.8556 0.7388 1.1095 0.218 Uiso 0.45 1 d R U P F 5
H8P3 H 0.9084 0.8075 1.1290 0.218 Uiso 0.45 1 d R U P F 5
O9P O 1.0508(14) 0.5070(15) 1.0420(14) 0.103(8) Uiso 0.3 1 d D . P G -6
H9P H 1.0851 0.5265 1.0349 0.155 Uiso 0.3 1 d R U P G -6
C9P C 0.987(3) 0.528(4) 1.019(4) 0.21(3) Uiso 0.3 1 d D . P G -6
H9P1 H 0.9941 0.5811 1.0411 0.310 Uiso 0.3 1 d R U P G -6
H9P2 H 0.9478 0.5147 1.0371 0.310 Uiso 0.3 1 d R U P G -6
H9P3 H 0.9751 0.5089 0.9685 0.310 Uiso 0.3 1 d R U P G -6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C2A C1A C6A 114.8(8) . . ?
C2A C1A C11 122.7(8) . . ?
C6A C1A C11 122.4(8) . . ?
C1A C2A C3A 123.6(10) . . ?
C1A C2A H2A 118.2 . . ?
C3A C2A H2A 118.2 . . ?
C4A C3A C2A 122.3(10) . . ?
C4A C3A H3A 118.8 . . ?
C2A C3A H3A 118.8 . . ?
C5A C4A C3A 113.6(8) . . ?
C5A C4A C1B 124.1(9) . . ?
C3A C4A C1B 122.3(10) . . ?
C4A C5A C6A 124.2(10) . . ?
C4A C5A H5A 117.9 . . ?
C6A C5A H5A 117.9 . . ?
C1A C6A C5A 120.9(11) . . ?
C1A C6A H6A 119.6 . . ?
C5A C6A H6A 119.6 . . ?
C6B C1B C2B 117.3(9) . . ?
C6B C1B C4A 122.2(10) . . ?
C2B C1B C4A 119.2(10) . . ?
C1B C2B C3B 120.1(10) . . ?
C1B C2B H2B 119.9 . . ?
C3B C2B H2B 119.9 . . ?
C4B C3B C2B 120.6(9) . . ?
C4B C3B H3B 119.7 . . ?
C2B C3B H3B 119.7 . . ?
C5B C4B C3B 117.7(9) . . ?
C5B C4B C1C 124.0(11) . . ?
C3B C4B C1C 115.9(8) . . ?
C4B C5B C6B 122.4(11) . . ?
C4B C5B H5B 118.8 . . ?
C6B C5B H5B 118.8 . . ?
C1B C6B C5B 121.6(10) . . ?
C1B C6B H6B 119.2 . . ?
C5B C6B H6B 119.2 . . ?
C6C C1C C2C 117.9(8) . . ?
C6C C1C C4B 118.3(9) . . ?
C2C C1C C4B 122.0(9) . . ?
C3C C2C C1C 119.7(9) . . ?
C3C C2C H2C 120.2 . . ?
C1C C2C H2C 120.2 . . ?
C2C C3C C4C 122.3(8) . . ?
C2C C3C H3C 118.9 . . ?
C4C C3C H3C 118.9 . . ?
C5C C4C C3C 115.0(9) . . ?
C5C C4C C1D 119.9(8) . . ?
C3C C4C C1D 121.2(8) . . ?
C6C C5C C4C 121.8(9) . . ?
C6C C5C H5C 119.1 . . ?
C4C C5C H5C 119.1 . . ?
C1C C6C C5C 119.9(8) . . ?
C1C C6C H6C 120.1 . . ?
C5C C6C H6C 120.1 . . ?
C2D C1D C6D 116.5(10) . . ?
C2D C1D C4C 117.6(8) . . ?
C6D C1D C4C 121.6(9) . . ?
C3D C2D C1D 120.3(8) . . ?
C3D C2D H2D 119.9 . . ?
C1D C2D H2D 119.9 . . ?
C2D C3D C4D 120.8(9) . . ?
C2D C3D H3D 119.6 . . ?
C4D C3D H3D 119.6 . . ?
C5D C4D C3D 116.6(9) . . ?
C5D C4D C1E 122.2(8) . . ?
C3D C4D C1E 117.8(8) . . ?
C6D C5D C4D 121.6(9) . . ?
C6D C5D H5D 119.2 . . ?
C4D C5D H5D 119.2 . . ?
C5D C6D C1D 119.9(9) . . ?
C5D C6D H6D 120.1 . . ?
C1D C6D H6D 120.1 . . ?
C2E C1E C6E 117.6(7) . . ?
C2E C1E C4D 120.0(8) . . ?
C6E C1E C4D 120.1(7) . . ?
C1E C2E C3E 121.8(8) . . ?
C1E C2E H2E 119.1 . . ?
C3E C2E H2E 119.1 . . ?
C2E C3E C4E 120.9(7) . . ?
C2E C3E H3E 119.6 . . ?
C4E C3E H3E 119.6 . . ?
C3E C4E C5E 116.8(7) . . ?
C3E C4E C1F 120.3(7) . . ?
C5E C4E C1F 122.7(8) . . ?
C6E C5E C4E 121.8(8) . . ?
C6E C5E H5E 119.1 . . ?
C4E C5E H5E 119.1 . . ?
C5E C6E C1E 120.1(7) . . ?
C5E C6E H6E 119.9 . . ?
C1E C6E H6E 119.9 . . ?
C2F C1F C6F 117.5(6) . . ?
C2F C1F C4E 122.6(7) . . ?
C6F C1F C4E 119.3(7) . . ?
C3F C2F C1F 121.7(7) . . ?
C3F C2F H2F 119.1 . . ?
C1F C2F H2F 119.1 . . ?
C2F C3F C4F 121.7(7) . . ?
C2F C3F H3F 119.2 . . ?
C4F C3F H3F 119.2 . . ?
C5F C4F C3F 116.6(6) . . ?
C5F C4F C13 122.2(7) . . ?
C3F C4F C13 121.2(6) . . ?
C4F C5F C6F 122.1(7) . . ?
C4F C5F H5F 119.0 . . ?
C6F C5F H5F 119.0 . . ?
C5F C6F C1F 120.3(7) . . ?
C5F C6F H6F 119.8 . . ?
C1F C6F H6F 119.8 . . ?
C21 C11 C61 116.2(7) . . ?
C21 C11 C1A 122.2(7) . . ?
C61 C11 C1A 121.1(7) . . ?
C31 C21 C11 122.9(7) . . ?
C31 C21 H21 118.5 . . ?
C11 C21 H21 118.5 . . ?
C21 C31 C41 118.0(6) . . ?
C21 C31 C01 121.0(7) . . ?
C41 C31 C01 121.0(6) . . ?
C51 C41 O11 119.2(7) . . ?
C51 C41 C31 120.9(6) . . ?
O11 C41 C31 119.9(6) . . ?
C61 C51 C41 118.1(7) . . ?
C61 C51 C04 120.4(6) . . ?
C41 C51 C04 121.5(6) . . ?
C51 C61 C11 123.1(7) . . ?
C51 C61 H61 118.5 . . ?
C11 C61 H61 118.5 . . ?
C41 O11 C71 110.7(6) . . ?
O11 C71 C81 107.7(6) . . ?
O11 C71 H71A 110.2 . . ?
C81 C71 H71A 110.2 . . ?
O11 C71 H71B 110.2 . . ?
C81 C71 H71B 110.2 . . ?
H71A C71 H71B 108.5 . . ?
C71 C81 C91 111.2(7) . . ?
C71 C81 H81A 109.4 . . ?
C91 C81 H81A 109.4 . . ?
C71 C81 H81B 109.4 . . ?
C91 C81 H81B 109.4 . . ?
H81A C81 H81B 108.0 . . ?
C101 C91 C81 111.7(7) . . ?
C101 C91 H91A 109.3 . . ?
C81 C91 H91A 109.3 . . ?
C101 C91 H91B 109.3 . . ?
C81 C91 H91B 109.3 . . ?
H91A C91 H91B 107.9 . . ?
C91 C101 H10A 109.5 . . ?
C91 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C91 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C12 C01 C31 111.7(5) . . ?
C12 C01 H01A 109.3 . . ?
C31 C01 H01A 109.3 . . ?
C12 C01 H01B 109.3 . . ?
C31 C01 H01B 109.3 . . ?
H01A C01 H01B 107.9 . . ?
C22 C12 C62 118.3(6) . . ?
C22 C12 C01 122.5(7) . . ?
C62 C12 C01 119.0(7) . . ?
O12 C22 C12 120.3(6) . . ?
O12 C22 C32 117.3(7) . . ?
C12 C22 C32 122.2(7) . . ?
C22 C32 C42 116.7(7) . . ?
C22 C32 C02 121.8(7) . . ?
C42 C32 C02 121.5(7) . . ?
C52 C42 C32 121.6(7) . . ?
C52 C42 H42 119.2 . . ?
C32 C42 H42 119.2 . . ?
C42 C52 C62 120.4(7) . . ?
C42 C52 H52 119.8 . . ?
C62 C52 H52 119.8 . . ?
C52 C62 C12 120.6(8) . . ?
C52 C62 H62 119.7 . . ?
C12 C62 H62 119.7 . . ?
C22 O12 C72 117.5(6) . . ?
O12 C72 C82 115.7(8) . . ?
O12 C72 H72A 108.4 . . ?
C82 C72 H72A 108.4 . . ?
O12 C72 H72B 108.4 . . ?
C82 C72 H72B 108.4 . . ?
H72A C72 H72B 107.4 . . ?
C72 C82 C92 105.3(10) . . ?
C72 C82 H82A 110.7 . . ?
C92 C82 H82A 110.7 . . ?
C72 C82 H82B 110.7 . . ?
C92 C82 H82B 110.7 . . ?
H82A C82 H82B 108.8 . . ?
C102 C92 C82 109.1(12) . . ?
C102 C92 H92A 109.9 . . ?
C82 C92 H92A 109.9 . . ?
C102 C92 H92B 109.9 . . ?
C82 C92 H92B 109.9 . . ?
H92A C92 H92B 108.3 . . ?
C92 C102 H10D 109.5 . . ?
C92 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C92 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C32 C02 C33 112.2(6) . . ?
C32 C02 H02A 109.2 . . ?
C33 C02 H02A 109.2 . . ?
C32 C02 H02B 109.2 . . ?
C33 C02 H02B 109.2 . . ?
H02A C02 H02B 107.9 . . ?
C63 C13 C23 117.9(6) . . ?
C63 C13 C4F 121.6(6) . . ?
C23 C13 C4F 120.3(7) . . ?
C33 C23 C13 121.6(7) . . ?
C33 C23 H23 119.2 . . ?
C13 C23 H23 119.2 . . ?
C43 C33 C23 119.5(6) . . ?
C43 C33 C02 122.2(6) . . ?
C23 C33 C02 118.2(7) . . ?
C33 C43 O13 122.0(6) . . ?
C33 C43 C53 121.5(6) . . ?
O13 C43 C53 116.5(6) . . ?
C43 C53 C63 117.3(6) . . ?
C43 C53 C03 123.8(6) . . ?
C63 C53 C03 118.9(6) . . ?
C13 C63 C53 121.4(6) . . ?
C13 C63 H63 119.3 . . ?
C53 C63 H63 119.3 . . ?
C43 O13 C73 111.7(6) . . ?
O13 C73 C83 109.9(8) . . ?
O13 C73 H73A 109.6 . . ?
C83 C73 H73A 114.9 . . ?
O13 C73 H73B 108.8 . . ?
C83 C73 H73B 105.7 . . ?
H73A C73 H73B 107.8 . . ?
C93 C83 C73 116.2(11) . . ?
C93 C83 H83A 113.6 . . ?
C73 C83 H83A 104.0 . . ?
C93 C83 H83B 106.4 . . ?
C73 C83 H83B 108.5 . . ?
H83A C83 H83B 107.8 . . ?
C83 C93 C103 118.9(14) . . ?
C83 C93 H93A 110.9 . . ?
C103 C93 H93A 110.0 . . ?
C83 C93 H93B 105.5 . . ?
C103 C93 H93B 104.0 . . ?
H93A C93 H93B 106.5 . . ?
C93 C103 H100 109.8 . . ?
C93 C103 H101 112.4 . . ?
H100 C103 H101 109.5 . . ?
C93 C103 H102 106.1 . . ?
H100 C103 H102 109.5 . . ?
H101 C103 H102 109.5 . . ?
H99A C99 H99B 106.5 . . ?
C14 C03 C53 111.9(6) . . ?
C14 C03 H03A 109.2 . . ?
C53 C03 H03A 109.2 . . ?
C14 C03 H03B 109.2 . . ?
C53 C03 H03B 109.2 . . ?
H03A C03 H03B 107.9 . . ?
C64 C14 C24 117.2(7) . . ?
C64 C14 C03 121.0(6) . . ?
C24 C14 C03 121.7(6) . . ?
O14 C24 C34 119.3(6) . . ?
O14 C24 C14 118.4(6) . . ?
C34 C24 C14 122.3(6) . . ?
C24 C34 C44 119.0(6) . . ?
C24 C34 C04 121.1(6) . . ?
C44 C34 C04 119.9(7) . . ?
C34 C44 C54 119.5(7) . . ?
C34 C44 H44 120.3 . . ?
C54 C44 H44 120.3 . . ?
C64 C54 C44 119.8(7) . . ?
C64 C54 H54 120.1 . . ?
C44 C54 H54 120.1 . . ?
C14 C64 C54 122.1(6) . . ?
C14 C64 H64 119.0 . . ?
C54 C64 H64 119.0 . . ?
C24 O14 C74 112.9(5) . . ?
O14 C74 C84 109.3(7) . . ?
O14 C74 H74A 109.8 . . ?
C84 C74 H74A 109.8 . . ?
O14 C74 H74B 109.8 . . ?
C84 C74 H74B 109.8 . . ?
H74A C74 H74B 108.3 . . ?
C74 C84 C94 113.6(8) . . ?
C74 C84 H84A 108.8 . . ?
C94 C84 H84A 108.8 . . ?
C74 C84 H84B 108.8 . . ?
C94 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
C104 C94 C84 115.2(8) . . ?
C104 C94 H94A 108.5 . . ?
C84 C94 H94A 108.5 . . ?
C104 C94 H94B 108.5 . . ?
C84 C94 H94B 108.5 . . ?
H94A C94 H94B 107.5 . . ?
C94 C104 H10J 109.5 . . ?
C94 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C94 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C34 C04 C51 109.8(5) . . ?
C34 C04 H04A 109.7 . . ?
C51 C04 H04A 109.7 . . ?
C34 C04 H04B 109.7 . . ?
C51 C04 H04B 109.7 . . ?
H04A C04 H04B 108.2 . . ?
C2G C1G C6G 118.1(7) . . ?
C2G C1G C15 121.2(6) . . ?
C6G C1G C15 120.6(7) . . ?
C1G C2G C3G 122.0(7) . . ?
C1G C2G H2G 119.0 . . ?
C3G C2G H2G 119.0 . . ?
C2G C3G C4G 119.5(8) . . ?
C2G C3G H3G 120.3 . . ?
C4G C3G H3G 120.3 . . ?
C5G C4G C3G 118.8(7) . . ?
C5G C4G C1H 121.9(7) . . ?
C3G C4G C1H 119.1(7) . . ?
C4G C5G C6G 121.2(7) . . ?
C4G C5G H5G 119.4 . . ?
C6G C5G H5G 119.4 . . ?
C5G C6G C1G 120.3(7) . . ?
C5G C6G H6G 119.8 . . ?
C1G C6G H6G 119.8 . . ?
C2H C1H C6H 117.1(7) . . ?
C2H C1H C4G 121.5(7) . . ?
C6H C1H C4G 121.0(7) . . ?
C3H C2H C1H 122.0(8) . . ?
C3H C2H H2H 119.0 . . ?
C1H C2H H2H 119.0 . . ?
C2H C3H C4H 120.7(8) . . ?
C2H C3H H3H 119.7 . . ?
C4H C3H H3H 119.7 . . ?
C5H C4H C3H 117.1(8) . . ?
C5H C4H C1I 119.6(8) . . ?
C3H C4H C1I 121.8(8) . . ?
C4H C5H C6H 121.0(8) . . ?
C4H C5H H5H 119.5 . . ?
C6H C5H H5H 119.5 . . ?
C5H C6H C1H 121.6(8) . . ?
C5H C6H H6H 119.2 . . ?
C1H C6H H6H 119.2 . . ?
C6I C1I C2I 116.2(9) . . ?
C6I C1I C4H 119.1(7) . . ?
C2I C1I C4H 121.1(8) . . ?
C3I C2I C1I 119.5(9) . . ?
C3I C2I H2I 120.3 . . ?
C1I C2I H2I 120.3 . . ?
C2I C3I C4I 123.7(8) . . ?
C2I C3I H3I 118.2 . . ?
C4I C3I H3I 118.2 . . ?
C3I C4I C5I 114.1(9) . . ?
C3I C4I C1J 123.3(9) . . ?
C5I C4I C1J 117.8(8) . . ?
C6I C5I C4I 121.6(9) . . ?
C6I C5I H5I 119.2 . . ?
C4I C5I H5I 119.2 . . ?
C5I C6I C1I 121.8(9) . . ?
C5I C6I H6I 119.1 . . ?
C1I C6I H6I 119.1 . . ?
C6J C1J C2J 115.6(9) . . ?
C6J C1J C4I 123.3(9) . . ?
C2J C1J C4I 116.3(9) . . ?
C3J C2J C1J 120.4(9) . . ?
C3J C2J H2J 119.8 . . ?
C1J C2J H2J 119.8 . . ?
C2J C3J C4J 120.6(9) . . ?
C2J C3J H3J 119.7 . . ?
C4J C3J H3J 119.7 . . ?
C3J C4J C5J 117.5(10) . . ?
C3J C4J C1K 117.4(9) . . ?
C5J C4J C1K 122.2(10) . . ?
C6J C5J C4J 120.3(10) . . ?
C6J C5J H5J 119.9 . . ?
C4J C5J H5J 119.9 . . ?
C5J C6J C1J 120.9(10) . . ?
C5J C6J H6J 119.5 . . ?
C1J C6J H6J 119.5 . . ?
C2K C1K C6K 117.5(9) . . ?
C2K C1K C4J 124.0(9) . . ?
C6K C1K C4J 115.9(9) . . ?
C1K C2K C3K 121.4(8) . . ?
C1K C2K H2K 119.3 . . ?
C3K C2K H2K 119.3 . . ?
C2K C3K C4K 121.7(9) . . ?
C2K C3K H3K 119.2 . . ?
C4K C3K H3K 119.2 . . ?
C5K C4K C3K 116.2(8) . . ?
C5K C4K C1L 121.7(8) . . ?
C3K C4K C1L 122.1(8) . . ?
C4K C5K C6K 123.3(9) . . ?
C4K C5K H5K 118.4 . . ?
C6K C5K H5K 118.4 . . ?
C5K C6K C1K 119.4(9) . . ?
C5K C6K H6K 120.3 . . ?
C1K C6K H6K 120.3 . . ?
C2L C1L C6L 113.8(9) . . ?
C2L C1L C4K 122.2(8) . . ?
C6L C1L C4K 123.5(9) . . ?
C1L C2L C3L 122.4(10) . . ?
C1L C2L H2L 118.8 . . ?
C3L C2L H2L 118.8 . . ?
C2L C3L C4L 123.5(12) . . ?
C2L C3L H3L 118.2 . . ?
C4L C3L H3L 118.2 . . ?
C5L C4L C3L 113.9(10) . . ?
C5L C4L C17 124.1(8) . . ?
C3L C4L C17 122.0(10) . . ?
C4L C5L C6L 123.6(10) . . ?
C4L C5L H5L 118.2 . . ?
C6L C5L H5L 118.2 . . ?
C1L C6L C5L 122.2(11) . . ?
C1L C6L H6L 118.9 . . ?
C5L C6L H6L 118.9 . . ?
C25 C15 C65 117.2(6) . . ?
C25 C15 C1G 122.1(6) . . ?
C65 C15 C1G 120.4(7) . . ?
C15 C25 C35 123.5(6) . . ?
C15 C25 H25 118.3 . . ?
C35 C25 H25 118.3 . . ?
C25 C35 C45 116.9(7) . . ?
C25 C35 C05 121.2(6) . . ?
C45 C35 C05 121.8(6) . . ?
C55 C45 C35 122.2(6) . . ?
C55 C45 O15 118.9(6) . . ?
C35 C45 O15 118.9(7) . . ?
C45 C55 C65 118.9(6) . . ?
C45 C55 C08 122.2(7) . . ?
C65 C55 C08 118.9(7) . . ?
C55 C65 C15 121.1(7) . . ?
C55 C65 H65 119.4 . . ?
C15 C65 H65 119.4 . . ?
C45 O15 C75 112.2(5) . . ?
O15 C75 C85 110.2(6) . . ?
O15 C75 H75A 109.6 . . ?
C85 C75 H75A 109.6 . . ?
O15 C75 H75B 109.6 . . ?
C85 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C95 C85 C75 113.3(6) . . ?
C95 C85 H85A 108.9 . . ?
C75 C85 H85A 108.9 . . ?
C95 C85 H85B 108.9 . . ?
C75 C85 H85B 108.9 . . ?
H85A C85 H85B 107.7 . . ?
C85 C95 C105 112.2(6) . . ?
C85 C95 H95A 109.2 . . ?
C105 C95 H95A 109.2 . . ?
C85 C95 H95B 109.2 . . ?
C105 C95 H95B 109.2 . . ?
H95A C95 H95B 107.9 . . ?
C95 C105 H10M 109.5 . . ?
C95 C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
C95 C105 H10O 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C16 C05 C35 108.9(6) . . ?
C16 C05 H05A 109.9 . . ?
C35 C05 H05A 109.9 . . ?
C16 C05 H05B 109.9 . . ?
C35 C05 H05B 109.9 . . ?
H05A C05 H05B 108.3 . . ?
C66 C16 C26 116.6(7) . . ?
C66 C16 C05 120.9(6) . . ?
C26 C16 C05 122.5(6) . . ?
C36 C26 O16 119.6(6) . . ?
C36 C26 C16 121.8(6) . . ?
O16 C26 C16 118.5(7) . . ?
C46 C36 C26 117.9(7) . . ?
C46 C36 C06 122.2(7) . . ?
C26 C36 C06 119.9(7) . . ?
C56 C46 C36 121.1(7) . . ?
C56 C46 H46 119.4 . . ?
C36 C46 H46 119.4 . . ?
C66 C56 C46 120.1(6) . . ?
C66 C56 H56 120.0 . . ?
C46 C56 H56 120.0 . . ?
C56 C66 C16 122.0(6) . . ?
C56 C66 H66 119.0 . . ?
C16 C66 H66 119.0 . . ?
C76 O16 C26 111.4(8) . . ?
C86 C76 O16 120.7(10) . . ?
C86 C76 H76A 107.2 . . ?
O16 C76 H76A 107.2 . . ?
C86 C76 H76B 107.2 . . ?
O16 C76 H76B 107.2 . . ?
H76A C76 H76B 106.8 . . ?
C76 C86 C96 129.0(11) . . ?
C76 C86 H86A 105.0 . . ?
C96 C86 H86A 105.0 . . ?
C76 C86 H86B 105.0 . . ?
C96 C86 H86B 105.0 . . ?
H86A C86 H86B 105.9 . . ?
C86 C96 C106 118.7(12) . . ?
C86 C96 H96A 107.6 . . ?
C106 C96 H96A 107.6 . . ?
C86 C96 H96B 107.6 . . ?
C106 C96 H96B 107.6 . . ?
H96A C96 H96B 107.1 . . ?
C96 C106 H10P 109.5 . . ?
C96 C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
C96 C106 H10R 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C37 C06 C36 106.6(7) . . ?
C37 C06 H06A 110.4 . . ?
C36 C06 H06A 110.4 . . ?
C37 C06 H06B 110.4 . . ?
C36 C06 H06B 110.4 . . ?
H06A C06 H06B 108.6 . . ?
C27 C17 C67 118.2(8) . . ?
C27 C17 C4L 122.1(7) . . ?
C67 C17 C4L 119.7(9) . . ?
C17 C27 C37 125.0(8) . . ?
C17 C27 H27 117.5 . . ?
C37 C27 H27 117.5 . . ?
C27 C37 C47 116.3(9) . . ?
C27 C37 C06 122.3(7) . . ?
C47 C37 C06 121.2(8) . . ?
O17 C47 C57 118.1(8) . . ?
O17 C47 C37 121.0(9) . . ?
C57 C47 C37 120.8(8) . . ?
C47 C57 C67 120.6(8) . . ?
C47 C57 C07 124.1(8) . . ?
C67 C57 C07 115.2(10) . . ?
C57 C67 C17 118.5(10) . . ?
C57 C67 H67 120.8 . . ?
C17 C67 H67 120.8 . . ?
C47 O17 C77 112.8(7) . . ?
C87 C77 O17 107.7(15) . . ?
C87 C77 H77A 110.2 . . ?
O17 C77 H77A 110.2 . . ?
C87 C77 H77B 110.2 . . ?
O17 C77 H77B 110.2 . . ?
H77A C77 H77B 108.5 . . ?
C97 C87 C77 119.4(19) . . ?
C97 C87 H87A 107.5 . . ?
C77 C87 H87A 107.5 . . ?
C97 C87 H87B 107.5 . . ?
C77 C87 H87B 107.5 . . ?
H87A C87 H87B 107.0 . . ?
C87 C97 C107 113.5(18) . . ?
C87 C97 H97A 108.9 . . ?
C107 C97 H97A 108.9 . . ?
C87 C97 H97B 108.9 . . ?
C107 C97 H97B 108.9 . . ?
H97A C97 H97B 107.7 . . ?
C97 C107 H10S 109.5 . . ?
C97 C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?
C97 C107 H10U 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
C18 C07 C57 112.4(6) . . ?
C18 C07 H07A 109.1 . . ?
C57 C07 H07A 109.1 . . ?
C18 C07 H07B 109.1 . . ?
C57 C07 H07B 109.1 . . ?
H07A C07 H07B 107.9 . . ?
C28 C18 C68 120.0(10) . . ?
C28 C18 C07 121.7(10) . . ?
C68 C18 C07 118.3(8) . . ?
C18 C28 O18 118.4(9) . . ?
C18 C28 C38 119.8(9) . . ?
O18 C28 C38 121.3(7) . . ?
C48 C38 C28 119.0(8) . . ?
C48 C38 C08 119.3(8) . . ?
C28 C38 C08 121.7(8) . . ?
C38 C48 C58 121.7(10) . . ?
C38 C48 H48 119.2 . . ?
C58 C48 H48 119.2 . . ?
C48 C58 C68 118.2(10) . . ?
C48 C58 H58 120.9 . . ?
C68 C58 H58 120.9 . . ?
C18 C68 C58 121.2(9) . . ?
C18 C68 H68 119.4 . . ?
C58 C68 H68 119.4 . . ?
C28 O18 C78 118.3(6) . . ?
O18 C78 C88 114.5(7) . . ?
O18 C78 H78A 108.6 . . ?
C88 C78 H78A 108.6 . . ?
O18 C78 H78B 108.6 . . ?
C88 C78 H78B 108.6 . . ?
H78A C78 H78B 107.6 . . ?
C78 C88 C98 110.6(7) . . ?
C78 C88 H88A 109.5 . . ?
C98 C88 H88A 109.5 . . ?
C78 C88 H88B 109.5 . . ?
C98 C88 H88B 109.5 . . ?
H88A C88 H88B 108.1 . . ?
C108 C98 C88 110.6(7) . . ?
C108 C98 H98A 109.5 . . ?
C88 C98 H98A 109.5 . . ?
C108 C98 H98B 109.5 . . ?
C88 C98 H98B 109.5 . . ?
H98A C98 H98B 108.1 . . ?
C98 C108 H10X 109.5 . . ?
C98 C108 H10Y 109.5 . . ?
H10X C108 H10Y 109.5 . . ?
C98 C108 H10Z 109.5 . . ?
H10X C108 H10Z 109.5 . . ?
H10Y C108 H10Z 109.5 . . ?
C38 C08 C55 111.1(6) . . ?
C38 C08 H08A 109.4 . . ?
C55 C08 H08A 109.4 . . ?
C38 C08 H08B 109.4 . . ?
C55 C08 H08B 109.4 . . ?
H08A C08 H08B 108.0 . . ?
C2M C1M C11M 117.5(9) . . ?
C2M C1M H1M 121.3 . . ?
C11M C1M H1M 121.3 . . ?
C3M C2M C1M 121.2(8) . . ?
C3M C2M H2M 119.4 . . ?
C1M C2M H2M 119.4 . . ?
C4M C3M C2M 120.5(8) . . ?
C4M C3M H3M 119.8 . . ?
C2M C3M H3M 119.8 . . ?
C3M C4M C12M 121.4(10) . . ?
C3M C4M H4M 119.3 . . ?
C12M C4M H4M 119.3 . . ?
C6M C5M C14M 117.3(16) . . ?
C6M C5M H5M 121.3 . . ?
C14M C5M H5M 121.3 . . ?
C7M C6M C5M 119.6(16) . . ?
C7M C6M H6M 120.2 . . ?
C5M C6M H6M 120.2 . . ?
C6M C7M C8M 122.1(19) . . ?
C6M C7M H7M 118.9 . . ?
C8M C7M H7M 118.9 . . ?
C7M C8M C9M 122.3(19) . . ?
C7M C8M H8M 118.9 . . ?
C9M C8M H8M 118.9 . . ?
C14M C9M C8M 116.5(12) . . ?
C14M C9M C10M 123.3(10) . . ?
C8M C9M C10M 120.1(14) . . ?
O1M C10M C9M 121.4(10) . . ?
O1M C10M C11M 120.9(10) . . ?
C9M C10M C11M 117.7(10) . . ?
C12M C11M C1M 120.8(8) . . ?
C12M C11M C10M 121.1(8) . . ?
C1M C11M C10M 118.1(9) . . ?
C11M C12M C4M 118.6(8) . . ?
C11M C12M C13M 120.6(8) . . ?
C4M C12M C13M 120.7(10) . . ?
O2M C13M C12M 121.3(12) . . ?
O2M C13M C14M 121.9(11) . . ?
C12M C13M C14M 116.7(10) . . ?
C9M C14M C5M 122.0(12) . . ?
C9M C14M C13M 120.4(9) . . ?
C5M C14M C13M 117.6(13) . . ?
O2NN O2N C13N 69.8(13) . . ?
O2N O2NN C13N 64.2(13) . . ?
C2N C1N C11N 118.9(9) . . ?
C2N C1N H1N 120.6 . . ?
C11N C1N H1N 120.6 . . ?
C3N C2N C1N 122.2(9) . . ?
C3N C2N H2N 118.9 . . ?
C1N C2N H2N 118.9 . . ?
C2N C3N C4N 119.5(10) . . ?
C2N C3N H3N 120.2 . . ?
C4N C3N H3N 120.2 . . ?
C3N C4N C12N 119.2(10) . . ?
C3N C4N H4N 120.4 . . ?
C12N C4N H4N 120.4 . . ?
C6N C5N C14N 119.3(9) . . ?
C6N C5N H5N 120.4 . . ?
C14N C5N H5N 120.4 . . ?
C5N C6N C7N 121.4(8) . . ?
C5N C6N H6N 119.3 . . ?
C7N C6N H6N 119.3 . . ?
C8N C7N C6N 119.1(8) . . ?
C8N C7N H7N 120.4 . . ?
C6N C7N H7N 120.4 . . ?
C7N C8N C9N 120.6(8) . . ?
C7N C8N H8N 119.7 . . ?
C9N C8N H8N 119.7 . . ?
C14N C9N C8N 120.2(7) . . ?
C14N C9N C10N 120.5(7) . . ?
C8N C9N C10N 119.3(7) . . ?
O1N C10N C11N 122.7(7) . . ?
O1N C10N C9N 120.4(8) . . ?
C11N C10N C9N 116.9(7) . . ?
C12N C11N C1N 119.4(8) . . ?
C12N C11N C10N 121.9(7) . . ?
C1N C11N C10N 118.7(8) . . ?
C11N C12N C4N 120.6(9) . . ?
C11N C12N C13N 119.7(8) . . ?
C4N C12N C13N 119.6(9) . . ?
O2N C13N O2NN 46.0(8) . . ?
O2N C13N C14N 119.5(10) . . ?
O2NN C13N C14N 119.3(12) . . ?
O2N C13N C12N 119.9(10) . . ?
O2NN C13N C12N 110.7(12) . . ?
C14N C13N C12N 119.1(8) . . ?
C9N C14N C5N 119.3(8) . . ?
C9N C14N C13N 121.3(8) . . ?
C5N C14N C13N 119.3(8) . . ?
C1P O1P H1P 109.2 . . ?
O1P C1P H1P1 105.3 . . ?
O1P C1P H1P2 115.8 . . ?
H1P1 C1P H1P2 109.5 . . ?
O1P C1P H1P3 107.1 . . ?
H1P1 C1P H1P3 109.5 . . ?
H1P2 C1P H1P3 109.4 . . ?
C2P O2P H2P 105.1 . . ?
O2P C2P H2P1 107.2 . . ?
O2P C2P H2P2 113.9 . . ?
H2P1 C2P H2P2 109.4 . . ?
O2P C2P H2P3 107.3 . . ?
H2P1 C2P H2P3 109.5 . . ?
H2P2 C2P H2P3 109.5 . . ?
C3P O3P H3P 107.3 . . ?
O3P C3P H3P1 110.5 . . ?
O3P C3P H3P2 108.2 . . ?
H3P1 C3P H3P2 109.4 . . ?
O3P C3P H3P3 109.7 . . ?
H3P1 C3P H3P3 109.5 . . ?
H3P2 C3P H3P3 109.4 . . ?
C4P O4P H4P 107.8 . . ?
O4P C4P H4P1 108.6 . . ?
O4P C4P H4P2 109.8 . . ?
H4P1 C4P H4P2 109.4 . . ?
O4P C4P H4P3 110.0 . . ?
H4P1 C4P H4P3 109.5 . . ?
H4P2 C4P H4P3 109.5 . . ?
C5P O5P H5P 110.4 . . ?
O5P C5P H5P1 110.0 . . ?
O5P C5P H5P2 108.5 . . ?
H5P1 C5P H5P2 109.5 . . ?
O5P C5P H5P3 109.9 . . ?
H5P1 C5P H5P3 109.5 . . ?
H5P2 C5P H5P3 109.5 . . ?
C6P O6P H6P 111.3 . . ?
O6P C6P H6P1 107.8 . . ?
O6P C6P H6P2 109.7 . . ?
H6P1 C6P H6P2 109.5 . . ?
O6P C6P H6P3 110.9 . . ?
H6P1 C6P H6P3 109.5 . . ?
H6P2 C6P H6P3 109.5 . . ?
C7P O7P H7P 108.7 . . ?
O7P C7P H7P1 103.4 . . ?
O7P C7P H7P2 106.9 . . ?
H7P1 C7P H7P2 109.5 . . ?
O7P C7P H7P3 117.8 . . ?
H7P1 C7P H7P3 109.5 . . ?
H7P2 C7P H7P3 109.5 . . ?
C8P O8P H8P 110.9 . . ?
O8P C8P H8P1 125.1 . . ?
O8P C8P H8P2 88.3 . . ?
H8P1 C8P H8P2 109.5 . . ?
O8P C8P H8P3 112.3 . . ?
H8P1 C8P H8P3 109.4 . . ?
H8P2 C8P H8P3 109.5 . . ?
C9P O9P H9P 110.9 . . ?
O9P C9P H9P1 103.5 . . ?
O9P C9P H9P2 110.3 . . ?
H9P1 C9P H9P2 109.5 . . ?
O9P C9P H9P3 114.5 . . ?
H9P1 C9P H9P3 109.5 . . ?
H9P2 C9P H9P3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.354(12) . ?
C1A C6A 1.368(13) . ?
C1A C11 1.485(11) . ?
C2A C3A 1.368(14) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.363(13) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.362(13) . ?
C4A C1B 1.489(12) . ?
C5A C6A 1.378(13) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C6B 1.363(15) . ?
C1B C2B 1.405(13) . ?
C2B C3B 1.417(12) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.396(14) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.338(13) . ?
C4B C1C 1.505(12) . ?
C5B C6B 1.401(13) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1C C6C 1.389(14) . ?
C1C C2C 1.406(11) . ?
C2C C3C 1.374(11) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.407(12) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.399(12) . ?
C4C C1D 1.511(13) . ?
C5C C6C 1.394(13) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C1D C2D 1.378(12) . ?
C1D C6D 1.408(12) . ?
C2D C3D 1.371(12) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.385(12) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.371(13) . ?
C4D C1E 1.522(12) . ?
C5D C6D 1.356(13) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C1E C2E 1.388(11) . ?
C1E C6E 1.407(12) . ?
C2E C3E 1.396(11) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.398(11) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.406(10) . ?
C4E C1F 1.481(10) . ?
C5E C6E 1.397(11) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C1F C2F 1.382(11) . ?
C1F C6F 1.408(10) . ?
C2F C3F 1.373(10) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.411(10) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.384(10) . ?
C4F C13 1.481(9) . ?
C5F C6F 1.395(10) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C11 C21 1.393(11) . ?
C11 C61 1.403(10) . ?
C21 C31 1.385(10) . ?
C21 H21 0.9500 . ?
C31 C41 1.405(10) . ?
C31 C01 1.533(10) . ?
C41 C51 1.390(10) . ?
C41 O11 1.394(8) . ?
C51 C61 1.383(10) . ?
C51 C04 1.538(10) . ?
C61 H61 0.9500 . ?
O11 C71 1.456(8) . ?
C71 C81 1.527(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C81 C91 1.532(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C91 C101 1.529(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C01 C12 1.517(9) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
C12 C22 1.395(10) . ?
C12 C62 1.402(10) . ?
C22 O12 1.371(9) . ?
C22 C32 1.410(9) . ?
C32 C42 1.418(11) . ?
C32 C02 1.502(10) . ?
C42 C52 1.369(11) . ?
C42 H42 0.9500 . ?
C52 C62 1.386(10) . ?
C52 H52 0.9500 . ?
C62 H62 0.9500 . ?
O12 C72 1.425(9) . ?
C72 C82 1.447(16) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C82 C92 1.647(16) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C92 C102 1.382(17) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C02 C33 1.528(9) . ?
C02 H02A 0.9900 . ?
C02 H02B 0.9900 . ?
C13 C63 1.377(10) . ?
C13 C23 1.414(9) . ?
C23 C33 1.389(9) . ?
C23 H23 0.9500 . ?
C33 C43 1.367(10) . ?
C43 O13 1.394(8) . ?
C43 C53 1.410(10) . ?
C53 C63 1.436(9) . ?
C53 C03 1.511(10) . ?
C63 H63 0.9500 . ?
O13 C73 1.428(10) . ?
C73 C83 1.502(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C83 C93 1.297(18) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C93 C103 1.653(18) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C103 H100 0.9800 . ?
C103 H101 0.9800 . ?
C103 H102 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C03 C14 1.505(10) . ?
C03 H03A 0.9900 . ?
C03 H03B 0.9900 . ?
C14 C64 1.383(9) . ?
C14 C24 1.410(9) . ?
C24 O14 1.377(8) . ?
C24 C34 1.389(10) . ?
C34 C44 1.398(9) . ?
C34 C04 1.518(9) . ?
C44 C54 1.410(9) . ?
C44 H44 0.9500 . ?
C54 C64 1.386(11) . ?
C54 H54 0.9500 . ?
C64 H64 0.9500 . ?
O14 C74 1.457(9) . ?
C74 C84 1.485(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C84 C94 1.513(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C94 C104 1.474(12) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C04 H04A 0.9900 . ?
C04 H04B 0.9900 . ?
C1G C2G 1.376(11) . ?
C1G C6G 1.402(9) . ?
C1G C15 1.496(10) . ?
C2G C3G 1.401(11) . ?
C2G H2G 0.9500 . ?
C3G C4G 1.404(10) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.378(11) . ?
C4G C1H 1.499(10) . ?
C5G C6G 1.400(10) . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
C1H C2H 1.383(11) . ?
C1H C6H 1.398(10) . ?
C2H C3H 1.381(11) . ?
C2H H2H 0.9500 . ?
C3H C4H 1.418(11) . ?
C3H H3H 0.9500 . ?
C4H C5H 1.389(12) . ?
C4H C1I 1.493(12) . ?
C5H C6H 1.390(11) . ?
C5H H5H 0.9500 . ?
C6H H6H 0.9500 . ?
C1I C6I 1.399(12) . ?
C1I C2I 1.411(11) . ?
C2I C3I 1.381(13) . ?
C2I H2I 0.9500 . ?
C3I C4I 1.384(12) . ?
C3I H3I 0.9500 . ?
C4I C5I 1.417(12) . ?
C4I C1J 1.473(13) . ?
C5I C6I 1.363(12) . ?
C5I H5I 0.9500 . ?
C6I H6I 0.9500 . ?
C1J C6J 1.399(13) . ?
C1J C2J 1.423(13) . ?
C2J C3J 1.381(13) . ?
C2J H2J 0.9500 . ?
C3J C4J 1.395(13) . ?
C3J H3J 0.9500 . ?
C4J C5J 1.397(14) . ?
C4J C1K 1.527(14) . ?
C5J C6J 1.386(14) . ?
C5J H5J 0.9500 . ?
C6J H6J 0.9500 . ?
C1K C2K 1.376(13) . ?
C1K C6K 1.430(13) . ?
C2K C3K 1.384(12) . ?
C2K H2K 0.9500 . ?
C3K C4K 1.408(11) . ?
C3K H3K 0.9500 . ?
C4K C5K 1.372(13) . ?
C4K C1L 1.477(12) . ?
C5K C6K 1.387(14) . ?
C5K H5K 0.9500 . ?
C6K H6K 0.9500 . ?
C1L C2L 1.350(14) . ?
C1L C6L 1.375(12) . ?
C2L C3L 1.366(15) . ?
C2L H2L 0.9500 . ?
C3L C4L 1.370(12) . ?
C3L H3L 0.9500 . ?
C4L C5L 1.312(14) . ?
C4L C17 1.482(13) . ?
C5L C6L 1.384(15) . ?
C5L H5L 0.9500 . ?
C6L H6L 0.9500 . ?
C15 C25 1.389(10) . ?
C15 C65 1.409(9) . ?
C25 C35 1.393(10) . ?
C25 H25 0.9500 . ?
C35 C45 1.399(9) . ?
C35 C05 1.513(10) . ?
C45 C55 1.382(11) . ?
C45 O15 1.416(8) . ?
C55 C65 1.397(10) . ?
C55 C08 1.524(9) . ?
C65 H65 0.9500 . ?
O15 C75 1.431(8) . ?
C75 C85 1.509(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C85 C95 1.500(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C95 C105 1.531(9) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C05 C16 1.509(10) . ?
C05 H05A 0.9900 . ?
C05 H05B 0.9900 . ?
C16 C66 1.389(9) . ?
C16 C26 1.424(10) . ?
C26 C36 1.394(10) . ?
C26 O16 1.402(8) . ?
C36 C46 1.386(10) . ?
C36 C06 1.522(10) . ?
C46 C56 1.384(10) . ?
C46 H46 0.9500 . ?
C56 C66 1.371(10) . ?
C56 H56 0.9500 . ?
C66 H66 0.9500 . ?
O16 C76 1.382(12) . ?
C76 C86 1.382(11) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C86 C96 1.420(11) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C96 C106 1.437(13) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C06 C37 1.508(12) . ?
C06 H06A 0.9900 . ?
C06 H06B 0.9900 . ?
C17 C27 1.368(13) . ?
C17 C67 1.428(11) . ?
C27 C37 1.386(13) . ?
C27 H27 0.9500 . ?
C37 C47 1.418(11) . ?
C47 O17 1.387(11) . ?
C47 C57 1.390(14) . ?
C57 C67 1.413(12) . ?
C57 C07 1.549(12) . ?
C67 H67 0.9500 . ?
O17 C77 1.476(14) . ?
C77 C87 1.398(19) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C87 C97 1.37(2) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C97 C107 1.552(19) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
C07 C18 1.523(14) . ?
C07 H07A 0.9900 . ?
C07 H07B 0.9900 . ?
C18 C28 1.367(11) . ?
C18 C68 1.380(14) . ?
C28 O18 1.371(10) . ?
C28 C38 1.430(12) . ?
C38 C48 1.370(12) . ?
C38 C08 1.521(10) . ?
C48 C58 1.385(12) . ?
C48 H48 0.9500 . ?
C58 C68 1.403(15) . ?
C58 H58 0.9500 . ?
C68 H68 0.9500 . ?
O18 C78 1.446(9) . ?
C78 C88 1.513(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C88 C98 1.553(11) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C98 C108 1.548(11) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C108 H10X 0.9800 . ?
C108 H10Y 0.9800 . ?
C108 H10Z 0.9800 . ?
C08 H08A 0.9900 . ?
C08 H08B 0.9900 . ?
O1M C10M 1.234(13) . ?
O2M C13M 1.208(13) . ?
C1M C2M 1.384(13) . ?
C1M C11M 1.429(12) . ?
C1M H1M 0.9500 . ?
C2M C3M 1.366(14) . ?
C2M H2M 0.9500 . ?
C3M C4M 1.355(14) . ?
C3M H3M 0.9500 . ?
C4M C12M 1.387(12) . ?
C4M H4M 0.9500 . ?
C5M C6M 1.41(2) . ?
C5M C14M 1.449(14) . ?
C5M H5M 0.9500 . ?
C6M C7M 1.31(3) . ?
C6M H6M 0.9500 . ?
C7M C8M 1.36(2) . ?
C7M H7M 0.9500 . ?
C8M C9M 1.400(16) . ?
C8M H8M 0.9500 . ?
C9M C14M 1.338(17) . ?
C9M C10M 1.433(16) . ?
C10M C11M 1.478(12) . ?
C11M C12M 1.374(12) . ?
C12M C13M 1.479(13) . ?
C13M C14M 1.508(17) . ?
O1N C10N 1.210(9) . ?
O2N O2NN 1.040(17) . ?
O2N C13N 1.301(14) . ?
O2NN C13N 1.36(2) . ?
C1N C2N 1.383(14) . ?
C1N C11N 1.398(10) . ?
C1N H1N 0.9500 . ?
C2N C3N 1.364(14) . ?
C2N H2N 0.9500 . ?
C3N C4N 1.386(13) . ?
C3N H3N 0.9500 . ?
C4N C12N 1.407(13) . ?
C4N H4N 0.9500 . ?
C5N C6N 1.368(13) . ?
C5N C14N 1.421(11) . ?
C5N H5N 0.9500 . ?
C6N C7N 1.383(12) . ?
C6N H6N 0.9500 . ?
C7N C8N 1.380(11) . ?
C7N H7N 0.9500 . ?
C8N C9N 1.392(11) . ?
C8N H8N 0.9500 . ?
C9N C14N 1.372(11) . ?
C9N C10N 1.520(10) . ?
C10N C11N 1.478(12) . ?
C11N C12N 1.381(12) . ?
C12N C13N 1.493(12) . ?
C13N C14N 1.460(14) . ?
O1P C1P 1.435(10) . ?
O1P H1P 0.8400 . ?
C1P H1P1 0.9806 . ?
C1P H1P2 0.9799 . ?
C1P H1P3 0.9807 . ?
O2P C2P 1.416(10) . ?
O2P H2P 0.8405 . ?
C2P H2P1 0.9800 . ?
C2P H2P2 0.9806 . ?
C2P H2P3 0.9805 . ?
O3P C3P 1.431(10) . ?
O3P H3P 0.8399 . ?
C3P H3P1 0.9807 . ?
C3P H3P2 0.9799 . ?
C3P H3P3 0.9803 . ?
O4P C4P 1.423(10) . ?
O4P H4P 0.8400 . ?
C4P H4P1 0.9799 . ?
C4P H4P2 0.9803 . ?
C4P H4P3 0.9809 . ?
O5P C5P 1.413(10) . ?
O5P H5P 0.8400 . ?
C5P H5P1 0.9800 . ?
C5P H5P2 0.9800 . ?
C5P H5P3 0.9800 . ?
O6P C6P 1.422(9) . ?
O6P H6P 0.8400 . ?
C6P H6P1 0.9800 . ?
C6P H6P2 0.9800 . ?
C6P H6P3 0.9801 . ?
O7P C7P 1.431(10) . ?
O7P H7P 0.8400 . ?
C7P H7P1 0.9801 . ?
C7P H7P2 0.9800 . ?
C7P H7P3 0.9800 . ?
O8P C8P 1.444(10) . ?
O8P H8P 0.8405 . ?
C8P H8P1 0.9808 . ?
C8P H8P2 0.9801 . ?
C8P H8P3 0.9806 . ?
O9P C9P 1.428(10) . ?
O9P H9P 0.8400 . ?
C9P H9P1 0.9800 . ?
C9P H9P2 0.9800 . ?
C9P H9P3 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1P H1P O3P 0.84 2.16 2.87(3) 141.4 .
O2P H2P O1P 0.84 2.25 3.05(3) 159.8 .
O3P H3P O8P 0.84 1.94 2.73(4) 157.5 .
O4P H4P O5P 0.84 2.33 3.14(3) 163.5 .
O5P H5P O4P 0.84 2.32 3.08(4) 150.6 2_777
O6P H6P O2N 0.84 2.32 3.05(2) 145.9 1_556
O8P H8P O2N 0.84 2.15 2.93(3) 154.3 1_556
O8P H8P O2NN 0.84 2.32 2.99(3) 136.6 1_556
