#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:01:09 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/89/1568967.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_1568967
loop_
_publ_author_name
'Fang, Pengwei'
'Chen, Muqing'
'Yin, Nan'
'Zhuang, Guilin'
'Chen, Tianyun'
'Zhang, Xinyu'
'Du, Pingwu'
_publ_section_title
;
 Regulating supramolecular interactions in dimeric macrocycles.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              5425
_journal_page_last               5430
_journal_paper_doi               10.1039/d3sc00035d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C1158 H672'
_chemical_formula_weight         14584.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-24 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.309(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   20.8830(7)
_cell_length_b                   27.5133(9)
_cell_length_c                   33.7675(11)
_cell_measurement_reflns_used    9294
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      52.90
_cell_measurement_theta_min      3.36
_cell_volume                     19243.8(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            195069
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.037
_diffrn_reflns_theta_max         53.037
_diffrn_reflns_theta_min         3.021
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       block
_exptl_crystal_F_000             7620
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00067(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3350
_refine_ls_number_reflns         33959
_refine_ls_number_restraints     2201
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.131
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1716P)²+10.6029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.2790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26575
_reflns_number_total             33959
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00035d2.cif
_cod_data_source_block           ga_220105b_a
_cod_depositor_comments
'Adding full bibliography for 1568967--1568969.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568967
_shelx_shelxl_version_number     2014/7
_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   0.890
_shelx_estimated_absorpt_t_max   0.943
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1A C 1.10405(11) 0.61705(11) 0.42144(9) 0.0782(8) Uani 0.7004(8) 1 d D U P A 1
C2A C 1.10455(11) 0.63743(11) 0.38254(9) 0.0765(8) Uani 0.7004(8) 1 d D U P A 1
C4CA C 1.10104(13) 0.59574(13) 0.35380(11) 0.1108(11) Uani 0.7004(8) 1 d D U P A
1
C3CA C 1.09899(15) 0.55023(13) 0.37801(12) 0.1354(13) Uani 0.7004(8) 1 d D U P A
1
C5A C 1.09965(13) 0.56306(11) 0.42049(12) 0.1028(10) Uani 0.7004(8) 1 d D U P A
1
C6A C 1.06334(15) 0.54145(11) 0.44563(11) 0.1193(10) Uani 0.7004(8) 1 d D U P A
1
C7A C 1.02970(18) 0.56910(15) 0.47195(10) 0.1312(13) Uani 0.7004(8) 1 d D U P A
1
C8A C 1.03219(18) 0.61685(15) 0.47389(9) 0.1161(12) Uani 0.7004(8) 1 d D U P A 1
C9A C 1.07242(12) 0.64120(11) 0.44740(8) 0.0782(8) Uani 0.7004(8) 1 d D U P A 1
C10A C 1.03683(12) 0.68676(10) 0.43622(8) 0.0728(8) Uani 0.7004(8) 1 d D U P A 1
C11A C 1.03532(14) 0.70351(10) 0.39911(10) 0.0848(9) Uani 0.7004(8) 1 d D U P A
1
C12A C 1.07282(12) 0.67799(10) 0.37148(9) 0.0742(8) Uani 0.7004(8) 1 d D U P A 1
C13A C 1.03718(14) 0.67958(11) 0.33015(8) 0.0846(8) Uani 0.7004(8) 1 d D U P A 1
C14A C 1.03757(16) 0.64104(14) 0.30756(10) 0.1232(10) Uani 0.7004(8) 1 d D U P A
1
C5CA C 1.06791(17) 0.59695(14) 0.31794(11) 0.1533(13) Uani 0.7004(8) 1 d D U P A
1
C6CA C 1.02674(17) 0.55462(14) 0.30222(10) 0.1388(11) Uani 0.7004(8) 1 d D U P A
1
C8DA C 1.02427(17) 0.51545(12) 0.32444(11) 0.1418(12) Uani 0.7004(8) 1 d D U P A
1
C2CA C 1.06279(17) 0.51273(12) 0.36437(12) 0.1444(13) Uani 0.7004(8) 1 d D U P A
1
C19A C 1.02642(17) 0.48754(10) 0.39196(14) 0.1386(13) Uani 0.7004(8) 1 d D U P A
1
C20A C 1.02169(18) 0.49918(11) 0.43061(13) 0.1324(13) Uani 0.7004(8) 1 d D U P A
1
C21A C 0.96072(18) 0.50193(12) 0.44779(11) 0.1597(12) Uani 0.7004(8) 1 d D U P A
1
C22A C 0.9662(2) 0.54621(16) 0.47333(10) 0.1713(14) Uani 0.7004(8) 1 d D U P A 1
C2DA C 0.91122(19) 0.56930(16) 0.47588(10) 0.1659(13) Uani 0.7004(8) 1 d D U P A
1
C7DA C 0.91579(19) 0.62165(16) 0.47757(10) 0.1689(14) Uani 0.7004(8) 1 d D U P A
1
C25A C 0.97107(16) 0.64558(14) 0.47684(8) 0.1109(11) Uani 0.7004(8) 1 d D U P A
1
C26A C 0.97541(15) 0.69041(11) 0.45223(9) 0.0898(9) Uani 0.7004(8) 1 d D U P A 1
C27A C 0.92260(15) 0.70771(11) 0.42997(10) 0.1009(10) Uani 0.7004(8) 1 d D U P A
1
C5BA C 0.92334(18) 0.72391(10) 0.39076(10) 0.1101(12) Uani 0.7004(8) 1 d D U P A
1
C2BA C 0.97617(15) 0.72376(9) 0.37500(10) 0.0897(10) Uani 0.7004(8) 1 d D U P A
1
C3BA C 0.97761(14) 0.70848(11) 0.33242(10) 0.0976(10) Uani 0.7004(8) 1 d D U P A
1
C9BA C 0.86318(15) 0.69683(10) 0.32810(10) 0.1181(12) Uani 0.7004(8) 1 d D U P A
1
C8BA C 0.82029(14) 0.65457(11) 0.31252(9) 0.1094(11) Uani 0.7004(8) 1 d D U P A
1
C50A C 0.85638(18) 0.62843(16) 0.28572(10) 0.1290(14) Uani 0.7004(8) 1 d D U P A
1
C32A C 0.9226(2) 0.65380(15) 0.28472(10) 0.1432(15) Uani 0.7004(8) 1 d D U P A 1
C4BA C 0.92295(17) 0.69585(12) 0.31082(10) 0.1278(12) Uani 0.7004(8) 1 d D U P A
1
C33A C 0.9750(2) 0.62601(17) 0.28238(9) 0.1529(14) Uani 0.7004(8) 1 d D U P A 1
C34A C 0.9693(2) 0.57386(16) 0.28106(10) 0.1513(14) Uani 0.7004(8) 1 d D U P A 1
C35A C 0.91367(18) 0.55263(14) 0.28191(9) 0.1142(12) Uani 0.7004(8) 1 d D U P A
1
C36A C 0.91047(18) 0.50730(11) 0.30561(10) 0.1085(11) Uani 0.7004(8) 1 d D U P A
1
C37A C 0.96369(17) 0.48997(11) 0.32637(11) 0.1140(11) Uani 0.7004(8) 1 d D U P A
1
C38A C 0.9646(2) 0.47303(9) 0.36564(12) 0.1244(13) Uani 0.7004(8) 1 d D U P A 1
C5 C 0.91119(16) 0.47277(9) 0.38253(11) 0.1071(11) Uani 0.7004(8) 1 d D U P A 1
C4 C 0.90861(17) 0.48832(11) 0.42612(10) 0.1205(11) Uani 0.7004(8) 1 d D U P A 1
C3 C 0.84811(13) 0.51703(11) 0.42777(9) 0.0957(9) Uani 0.7004(8) 1 d D U P A 1
C2 C 0.81241(13) 0.51765(12) 0.38711(10) 0.0924(10) Uani 0.7004(8) 1 d D U P A 1
C1 C 0.85129(15) 0.49129(10) 0.35984(11) 0.1001(11) Uani 0.7004(8) 1 d D U P A 1
C4DA C 0.84874(16) 0.55571(14) 0.45203(10) 0.1182(11) Uani 0.7004(8) 1 d D U P A
1
C5DA C 0.81717(16) 0.59970(16) 0.44001(12) 0.1286(13) Uani 0.7004(8) 1 d D U P A
1
C6DA C 0.85824(17) 0.64210(14) 0.45494(10) 0.1257(12) Uani 0.7004(8) 1 d D U P A
1
C45A C 0.86163(16) 0.68322(13) 0.43246(11) 0.1181(11) Uani 0.7004(8) 1 d D U P A
1
C1CA C 0.82464(16) 0.68465(11) 0.39284(10) 0.1231(11) Uani 0.7004(8) 1 d D U P A
1
C0CA C 0.86127(15) 0.71057(11) 0.36586(11) 0.1358(13) Uani 0.7004(8) 1 d D U P A
1
C51A C 0.85310(19) 0.58060(15) 0.28528(9) 0.1115(13) Uani 0.7004(8) 1 d D U P A
1
C52A C 0.81255(14) 0.55561(11) 0.31061(8) 0.0807(8) Uani 0.7004(8) 1 d D U P A 1
C53A C 0.84810(14) 0.51058(9) 0.32248(9) 0.0842(9) Uani 0.7004(8) 1 d D U P A 1
C56A C 0.78114(12) 0.55879(12) 0.37612(9) 0.0804(8) Uani 0.7004(8) 1 d D U P A 1
C57A C 0.78472(13) 0.60113(15) 0.40439(10) 0.1041(11) Uani 0.7004(8) 1 d D U P A
1
C6BA C 0.78761(13) 0.64696(12) 0.37976(10) 0.1040(11) Uani 0.7004(8) 1 d D U P A
1
C7BA C 0.78527(11) 0.63274(9) 0.33751(9) 0.0779(8) Uani 0.7004(8) 1 d D U P A 1
C60A C 0.78093(12) 0.57897(11) 0.33630(9) 0.0774(8) Uani 0.7004(8) 1 d D U P A 1
C9CA C 1.0983(3) 0.63589(17) 0.36477(15) 0.1025(17) Uani 0.2996(8) 1 d D U P A 6
C4HA C 1.0899(3) 0.60084(16) 0.33894(13) 0.0933(16) Uani 0.2996(8) 1 d D U P A 6
C9GA C 1.0872(2) 0.54974(14) 0.35188(13) 0.0800(14) Uani 0.2996(8) 1 d D U P A 6
C3EA C 1.0925(2) 0.53926(14) 0.39144(14) 0.0943(16) Uani 0.2996(8) 1 d D U P A 6
C9FA C 1.0393(2) 0.52358(16) 0.32510(13) 0.0842(14) Uani 0.2996(8) 1 d D U P A 6
C6GA C 1.0410(3) 0.60600(17) 0.30341(16) 0.0965(16) Uani 0.2996(8) 1 d D U P A 6
C1IA C 1.0106(3) 0.55820(18) 0.29411(17) 0.0929(16) Uani 0.2996(8) 1 d D U P A 6
C4AA C 0.9424(2) 0.54961(18) 0.47372(18) 0.1048(17) Uani 0.2996(8) 1 d D U P A 6
C6IA C 0.9327(2) 0.4871(2) 0.32382(16) 0.1023(17) Uani 0.2996(8) 1 d D U P A 6
C7IA C 0.9716(2) 0.59483(18) 0.48169(16) 0.0897(15) Uani 0.2996(8) 1 d D U P A 6
C8IA C 1.0337(2) 0.60196(19) 0.46994(18) 0.1071(17) Uani 0.2996(8) 1 d D U P A 6
C2EA C 0.9753(2) 0.67367(19) 0.45925(16) 0.1030(17) Uani 0.2996(8) 1 d D U P A 6
C8HA C 1.0465(3) 0.6991(2) 0.39620(17) 0.0997(16) Uani 0.2996(8) 1 d D U P A 6
C1HA C 1.0606(3) 0.68037(19) 0.35739(17) 0.1068(17) Uani 0.2996(8) 1 d D U P A 6
C2HA C 1.0202(2) 0.68540(18) 0.32657(19) 0.1006(16) Uani 0.2996(8) 1 d D U P A 6
C6HA C 0.9545(2) 0.7085(2) 0.3289(2) 0.0994(16) Uani 0.2996(8) 1 d D U P A 6
C5KA C 1.0106(2) 0.4806(2) 0.38223(13) 0.1104(17) Uani 0.2996(8) 1 d D U P A 6
C5GA C 0.8526(2) 0.67353(17) 0.30888(15) 0.0923(16) Uani 0.2996(8) 1 d D U P A 6
C1EA C 0.8201(2) 0.62717(16) 0.30082(15) 0.0940(16) Uani 0.2996(8) 1 d D U P A 6
C3GA C 0.9403(2) 0.6419(2) 0.28057(19) 0.1035(17) Uani 0.2996(8) 1 d D U P A 6
C1GA C 0.9058(2) 0.68110(18) 0.29978(17) 0.1017(17) Uani 0.2996(8) 1 d D U P A 6
C5IA C 1.0029(2) 0.49071(18) 0.33918(13) 0.0923(15) Uani 0.2996(8) 1 d D U P A 6
C6EA C 0.8414(2) 0.67034(17) 0.42937(13) 0.0730(13) Uani 0.2996(8) 1 d D U P A 6
C0EA C 0.7915(3) 0.6564(2) 0.36157(15) 0.0850(15) Uani 0.2996(8) 1 d D U P A 6
C7GA C 0.8346(2) 0.69064(19) 0.34833(13) 0.0943(16) Uani 0.2996(8) 1 d D U P A 6
C0FA C 0.9117(2) 0.60155(17) 0.27280(16) 0.0796(14) Uani 0.2996(8) 1 d D U P A 6
C1FA C 0.8461(2) 0.59447(16) 0.28392(16) 0.0906(16) Uani 0.2996(8) 1 d D U P A 6
C2FA C 0.8421(2) 0.54342(17) 0.29804(19) 0.1047(17) Uani 0.2996(8) 1 d D U P A 6
C6FA C 0.9060(2) 0.5198(2) 0.2973(2) 0.0995(17) Uani 0.2996(8) 1 d D U P A 6
C7FA C 0.9480(2) 0.55470(18) 0.27928(16) 0.0906(15) Uani 0.2996(8) 1 d D U P A 6
C3DA C 0.7840(2) 0.5588(2) 0.38731(14) 0.0857(15) Uani 0.2996(8) 1 d D U P A 6
C4GA C 0.7952(2) 0.64484(16) 0.40313(14) 0.0663(12) Uani 0.2996(8) 1 d D U P A 6
C3FA C 0.7837(2) 0.61574(18) 0.33373(15) 0.0941(16) Uani 0.2996(8) 1 d D U P A 6
C2JA C 0.7802(2) 0.5722(2) 0.34524(14) 0.0917(16) Uani 0.2996(8) 1 d D U P A 6
C0AA C 0.62554(7) 0.73931(5) 0.41721(4) 0.0445(3) Uani 1 1 d . . . B 5
C7AA C 0.69573(7) 0.75125(5) 0.42548(4) 0.0440(3) Uani 1 1 d . . . B 5
C8AA C 0.80342(7) 0.81015(5) 0.45114(4) 0.0449(3) Uani 1 1 d . . . B 5
C9AA C 0.71212(7) 0.76658(5) 0.35383(4) 0.0468(4) Uani 1 1 d . . . B 5
C0BA C 0.72093(7) 0.75243(5) 0.46558(4) 0.0452(3) Uani 1 1 d . . . B 5
C1BA C 0.49234(8) 1.10469(6) 0.70015(4) 0.0516(4) Uani 1 1 d . . . B 5
C7 C 0.59788(7) 0.69589(5) 0.42797(4) 0.0494(4) Uani 1 1 d . . . B 5
H7 H 0.6237 0.6674 0.4315 0.059 Uiso 1 1 calc R U . B 5
C8 C 0.33835(7) 0.77251(6) 0.49278(5) 0.0497(4) Uani 1 1 d . . . B 5
C9 C 0.77451(7) 0.78207(5) 0.47863(4) 0.0446(3) Uani 1 1 d . . . B 5
C10 C 0.73901(7) 0.79647(5) 0.32604(4) 0.0517(4) Uani 1 1 d . . . B 5
C11 C 0.42734(8) 1.08213(6) 0.69641(4) 0.0525(4) Uani 1 1 d . . . B 5
C12 C 0.37272(8) 1.10097(6) 0.67369(4) 0.0529(4) Uani 1 1 d . . . B 5
H12 H 0.3721 1.1342 0.6661 0.063 Uiso 1 1 calc R U . B 5
C13 C 0.83748(7) 0.85468(5) 0.46718(4) 0.0463(4) Uani 1 1 d . . . B 5
C14 C 0.58467(7) 0.77868(5) 0.40713(4) 0.0449(4) Uani 1 1 d . . . B 5
H14 H 0.6011 0.8072 0.3962 0.054 Uiso 1 1 calc R U . B 5
C15 C 0.79608(7) 0.82463(5) 0.33939(4) 0.0511(4) Uani 1 1 d . . . B 5
C16 C 0.73092(7) 0.77303(5) 0.39656(4) 0.0443(3) Uani 1 1 d . . . B 5
C17 C 0.65939(7) 0.71677(6) 0.29910(5) 0.0554(4) Uani 1 1 d . . . B 5
C18 C 0.82267(7) 0.82289(5) 0.37998(4) 0.0477(4) Uani 1 1 d . . . B 5
C19 C 0.27529(7) 0.98585(6) 0.65156(4) 0.0509(4) Uani 1 1 d . . . B 5
C20 C 0.63858(7) 0.66707(7) 0.28664(4) 0.0562(4) Uani 1 1 d . . . B 5
C21 C 0.78536(7) 0.80210(5) 0.40971(4) 0.0440(3) Uani 1 1 d . . . B 5
C22 C 0.25213(7) 0.86297(6) 0.57510(5) 0.0535(4) Uani 1 1 d . . . B 5
C23 C 0.24251(7) 0.90429(6) 0.60209(5) 0.0541(4) Uani 1 1 d . . . B 5
C24 C 0.31809(8) 1.02270(6) 0.67213(4) 0.0528(4) Uani 1 1 d . . . B 5
C25 C 0.49444(7) 0.73498(5) 0.42864(4) 0.0463(4) Uani 1 1 d . . . B 5
C26 C 0.53357(8) 0.69362(5) 0.43356(4) 0.0503(4) Uani 1 1 d . . . B 5
H26 H 0.5157 0.6637 0.4408 0.060 Uiso 1 1 calc R U . B 5
C27 C 0.80477(7) 0.89858(5) 0.45784(4) 0.0483(4) Uani 1 1 d . . . B 5
H27 H 0.7732 0.9003 0.4350 0.058 Uiso 1 1 calc R U . B 5
C28 C 0.67434(7) 0.72672(6) 0.33924(4) 0.0504(4) Uani 1 1 d . . . B 5
H28 H 0.6583 0.7056 0.3579 0.060 Uiso 1 1 calc R U . B 5
C29 C 0.51059(8) 1.13234(6) 0.66888(5) 0.0521(4) Uani 1 1 d . . . B 5
H29 H 0.4785 1.1482 0.6510 0.063 Uiso 1 1 calc R U . B 5
C30 C 0.57460(8) 1.13701(6) 0.66360(5) 0.0530(4) Uani 1 1 d . . . B 5
H30 H 0.5857 1.1559 0.6419 0.064 Uiso 1 1 calc R U . B 5
C31 C 0.31912(8) 1.07207(6) 0.66193(5) 0.0534(4) Uani 1 1 d . . . B 5
H31 H 0.2824 1.0861 0.6467 0.064 Uiso 1 1 calc R U . B 5
C32 C 0.25240(7) 0.99126(6) 0.61088(5) 0.0532(4) Uani 1 1 d . . . B 5
H32 H 0.2479 1.0229 0.5996 0.064 Uiso 1 1 calc R U . B 5
C33 C 0.88827(7) 0.83399(5) 0.39029(5) 0.0489(4) Uani 1 1 d . . . B 5
H33 H 0.9063 0.8315 0.4175 0.059 Uiso 1 1 calc R U . B 5
C34 C 0.37837(8) 0.73297(6) 0.50456(5) 0.0554(4) Uani 1 1 d . . . B 5
H34 H 0.3734 0.7164 0.5287 0.067 Uiso 1 1 calc R U . B 5
C35 C 0.43300(7) 0.73989(5) 0.44598(4) 0.0478(4) Uani 1 1 d . . . B 5
C36 C 0.62344(8) 1.11477(6) 0.68922(5) 0.0546(4) Uani 1 1 d . . . B 5
C37 C 0.52049(7) 0.77644(5) 0.41301(4) 0.0457(4) Uani 1 1 d . . . B 5
H37 H 0.4934 0.8037 0.4063 0.055 Uiso 1 1 calc R U . B 5
C38 C 0.30121(7) 0.79815(6) 0.52100(5) 0.0503(4) Uani 1 1 d . . . B 5
C39 C 0.23629(7) 0.95103(6) 0.58694(5) 0.0531(4) Uani 1 1 d . . . B 5
H39 H 0.2206 0.9557 0.5595 0.064 Uiso 1 1 calc R U . B 5
C40 C 0.88928(7) 0.85597(6) 0.49759(5) 0.0528(4) Uani 1 1 d . . . B 5
H40 H 0.9162 0.8282 0.5023 0.063 Uiso 1 1 calc R U . B 5
C41 C 0.99882(8) 0.84325(5) 0.37249(5) 0.0547(4) Uani 1 1 d . . . B 5
C42 C 0.79021(7) 0.78965(5) 0.52260(4) 0.0467(4) Uani 1 1 d . . . B 5
C43 C 0.92789(8) 0.84845(6) 0.36237(5) 0.0556(4) Uani 1 1 d . . . B 5
C44 C 0.68468(7) 0.73080(6) 0.49714(4) 0.0471(4) Uani 1 1 d . . . B 5
C45 C 0.34101(7) 0.79094(6) 0.45448(5) 0.0484(4) Uani 1 1 d . . . B 5
H45 H 0.3110 0.8151 0.4441 0.058 Uiso 1 1 calc R U . B 5
C46 C 0.81764(7) 0.93922(6) 0.48126(5) 0.0504(4) Uani 1 1 d . . . B 5
H46 H 0.7945 0.9684 0.4743 0.061 Uiso 1 1 calc R U . B 5
C47 C 0.68575(8) 1.10305(6) 0.67484(5) 0.0564(4) Uani 1 1 d . . . B 5
C48 C 1.02939(8) 0.84465(6) 0.41149(5) 0.0600(4) Uani 1 1 d . . . B 5
H48 H 1.0081 0.8595 0.4316 0.072 Uiso 1 1 calc R U . B 5
C49 C 0.25131(7) 0.83057(6) 0.50851(5) 0.0516(4) Uani 1 1 d . . . B 5
H49 H 0.2335 0.8310 0.4812 0.062 Uiso 1 1 calc R U . B 5
C50 C 0.38674(7) 0.77449(6) 0.43150(5) 0.0488(4) Uani 1 1 d . . . B 5
H50 H 0.3868 0.7869 0.4053 0.059 Uiso 1 1 calc R U . B 5
C51 C 1.12319(7) 0.80257(6) 0.39311(5) 0.0549(4) Uani 1 1 d . . . B 5
C52 C 1.17781(7) 0.76824(6) 0.40409(5) 0.0535(4) Uani 1 1 d . . . B 5
C53 C 1.21823(7) 0.75305(6) 0.37612(5) 0.0561(4) Uani 1 1 d . . . B 5
H53 H 1.2195 0.7713 0.3524 0.067 Uiso 1 1 calc R U . B 5
C54 C 0.81664(8) 1.05364(6) 0.56435(5) 0.0570(4) Uani 1 1 d . . . B 5
H54 H 0.7993 1.0847 0.5567 0.068 Uiso 1 1 calc R U . B 5
C55 C 0.86196(7) 0.97720(6) 0.54546(5) 0.0539(4) Uani 1 1 d . . . B 5
C56 C 1.25580(7) 0.71233(6) 0.38265(5) 0.0566(4) Uani 1 1 d . . . B 5
H56 H 1.2833 0.7034 0.3635 0.068 Uiso 1 1 calc R U . B 5
C57 C 0.76595(7) 0.83003(6) 0.54058(4) 0.0529(4) Uani 1 1 d . . . B 5
H57 H 0.7422 0.8538 0.5244 0.063 Uiso 1 1 calc R U . B 5
C58 C 0.90223(7) 0.89680(6) 0.52098(5) 0.0539(4) Uani 1 1 d . . . B 5
H58 H 0.9378 0.8966 0.5416 0.065 Uiso 1 1 calc R U . B 5
C59 C 0.42517(8) 0.71742(6) 0.48182(5) 0.0552(4) Uani 1 1 d . . . B 5
H59 H 0.4523 0.6910 0.4909 0.066 Uiso 1 1 calc R U . B 5
C60 C 0.29778(8) 0.82731(6) 0.58828(5) 0.0591(5) Uani 1 1 d . . . B 5
H60 H 0.3126 0.8246 0.6160 0.071 Uiso 1 1 calc R U . B 5
C61 C 0.86376(7) 0.93865(6) 0.51487(5) 0.0514(4) Uani 1 1 d . . . B 5
C62 C 0.26916(8) 0.93926(6) 0.66761(5) 0.0582(4) Uani 1 1 d . . . B 5
H62 H 0.2760 0.9352 0.6958 0.070 Uiso 1 1 calc R U . B 5
C63 C 1.09591(8) 0.80687(6) 0.35328(5) 0.0586(4) Uani 1 1 d . . . B 5
H63 H 1.1195 0.7958 0.3328 0.070 Uiso 1 1 calc R U . B 5
C64 C 0.71596(8) 0.79015(6) 0.28532(5) 0.0595(4) Uani 1 1 d . . . B 5
H64 H 0.7278 0.8131 0.2665 0.071 Uiso 1 1 calc R U . B 5
C65 C 0.67723(8) 0.75214(7) 0.27220(5) 0.0624(5) Uani 1 1 d . . . B 5
H65 H 0.6620 0.7493 0.2446 0.075 Uiso 1 1 calc R U . B 5
C66 C 1.22104(7) 0.70214(6) 0.44652(5) 0.0556(4) Uani 1 1 d . . . B 5
H66 H 1.2238 0.6862 0.4716 0.067 Uiso 1 1 calc R U . B 5
C67 C 0.22701(7) 0.86212(6) 0.53484(5) 0.0539(4) Uani 1 1 d . . . B 5
H67 H 0.1927 0.8835 0.5253 0.065 Uiso 1 1 calc R U . B 5
C68 C 0.60228(8) 0.73806(7) 0.54061(5) 0.0645(5) Uani 1 1 d . . . B 5
H68 H 0.5679 0.7563 0.5491 0.077 Uiso 1 1 calc R U . B 5
C69 C 0.25368(8) 0.89953(6) 0.64401(5) 0.0601(4) Uani 1 1 d . . . B 5
H69 H 0.2504 0.8685 0.6559 0.072 Uiso 1 1 calc R U . B 5
C70 C 1.25479(7) 0.68345(7) 0.41691(5) 0.0557(4) Uani 1 1 d . . . B 5
C71 C 0.65476(8) 0.51315(7) 0.27817(5) 0.0631(5) Uani 1 1 d . . . B 5
C72 C 0.61855(9) 0.69353(7) 0.55856(5) 0.0646(5) Uani 1 1 d . . . B 5
C73 C 0.63622(7) 0.56485(7) 0.27602(5) 0.0587(5) Uani 1 1 d . . . B 5
C74 C 1.18366(7) 0.74338(6) 0.44014(5) 0.0543(4) Uani 1 1 d . . . B 5
H74 H 1.1613 0.7551 0.4610 0.065 Uiso 1 1 calc R U . B 5
C75 C 0.60550(9) 1.09487(6) 0.72466(5) 0.0600(5) Uani 1 1 d . . . B 5
H75 H 0.6380 1.0846 0.7452 0.072 Uiso 1 1 calc R U . B 5
C76 C 0.60558(7) 0.63674(7) 0.31050(5) 0.0615(5) Uani 1 1 d . . . B 5
H76 H 0.5837 0.6507 0.3307 0.074 Uiso 1 1 calc R U . B 5
C77 C 0.78280(8) 1.06447(6) 0.63215(5) 0.0567(4) Uani 1 1 d . . . B 5
C78 C 0.42343(9) 1.03469(7) 0.70981(5) 0.0651(5) Uani 1 1 d . . . B 5
H78 H 0.4583 1.0218 0.7275 0.078 Uiso 1 1 calc R U . B 5
C79 C 0.82107(8) 1.03946(6) 0.60407(5) 0.0558(4) Uani 1 1 d . . . B 5
C80 C 0.83488(9) 0.84561(6) 0.31227(5) 0.0614(4) Uani 1 1 d . . . B 5
H80 H 0.8163 0.8515 0.2856 0.074 Uiso 1 1 calc R U . B 5
C81 C 1.09013(8) 0.82494(6) 0.42171(5) 0.0585(4) Uani 1 1 d . . . B 5
H81 H 1.1098 0.8266 0.4486 0.070 Uiso 1 1 calc R U . B 5
C82 C 0.77578(8) 0.83599(7) 0.58116(5) 0.0608(5) Uani 1 1 d . . . B 5
H82 H 0.7589 0.8640 0.5926 0.073 Uiso 1 1 calc R U . B 5
C83 C 0.63488(8) 0.75642(6) 0.51073(5) 0.0576(4) Uani 1 1 d . . . B 5
H83 H 0.6228 0.7872 0.4993 0.069 Uiso 1 1 calc R U . B 5
C84 C 0.83692(8) 1.02345(6) 0.53577(5) 0.0570(4) Uani 1 1 d . . . B 5
H84 H 0.8338 1.0343 0.5089 0.068 Uiso 1 1 calc R U . B 5
C85 C 0.66145(8) 0.59577(7) 0.24904(5) 0.0600(5) Uani 1 1 d . . . B 5
H85 H 0.6782 0.5822 0.2266 0.072 Uiso 1 1 calc R U . B 5
C86 C 1.27563(7) 0.63203(7) 0.41836(5) 0.0572(4) Uani 1 1 d . . . B 5
C87 C 0.83476(9) 0.76213(6) 0.58797(5) 0.0608(5) Uani 1 1 d . . . B 5
H87 H 0.8589 0.7385 0.6040 0.073 Uiso 1 1 calc R U . B 5
C88 C 0.54160(9) 1.09017(6) 0.72984(5) 0.0579(4) Uani 1 1 d . . . B 5
H88 H 0.5306 1.0768 0.7540 0.069 Uiso 1 1 calc R U . B 5
C89 C 0.70132(8) 0.68612(6) 0.51435(5) 0.0568(4) Uani 1 1 d . . . B 5
H89 H 0.7353 0.6678 0.5055 0.068 Uiso 1 1 calc R U . B 5
C90 C 0.89813(9) 0.85753(6) 0.32342(5) 0.0615(4) Uani 1 1 d . . . B 5
H90 H 0.9223 0.8721 0.3046 0.074 Uiso 1 1 calc R U . B 5
C91 C 0.66268(8) 0.64543(7) 0.25417(5) 0.0590(5) Uani 1 1 d . . . B 5
H91 H 0.6803 0.6654 0.2353 0.071 Uiso 1 1 calc R U . B 5
C92 C 1.03568(8) 0.82677(6) 0.34320(5) 0.0590(4) Uani 1 1 d . . . B 5
H92 H 1.0186 0.8294 0.3158 0.071 Uiso 1 1 calc R U . B 5
C93 C 0.71322(8) 1.13088(6) 0.64707(5) 0.0596(5) Uani 1 1 d . . . B 5
H93 H 0.6991 1.1634 0.6422 0.072 Uiso 1 1 calc R U . B 5
C94 C 0.81004(9) 0.80179(7) 0.60609(5) 0.0603(5) Uani 1 1 d . . . B 5
C95 C 0.82510(8) 0.75604(6) 0.54697(5) 0.0548(4) Uani 1 1 d . . . B 5
H95 H 0.8427 0.7284 0.5354 0.066 Uiso 1 1 calc R U . B 5
C96 C 1.27335(8) 0.60581(7) 0.38288(5) 0.0640(5) Uani 1 1 d . . . B 5
H96 H 1.2729 0.6229 0.3584 0.077 Uiso 1 1 calc R U . B 5
C97 C 0.67803(9) 0.48844(7) 0.24628(5) 0.0677(5) Uani 1 1 d . . . B 5
H97 H 0.6682 0.5008 0.2199 0.081 Uiso 1 1 calc R U . B 5
C98 C 0.66873(9) 0.66785(7) 0.54453(5) 0.0655(5) Uani 1 1 d . . . B 5
H98 H 0.6809 0.6371 0.5559 0.079 Uiso 1 1 calc R U . B 5
C99 C 0.37080(9) 1.00593(7) 0.69837(5) 0.0654(5) Uani 1 1 d . . . B 5
H99 H 0.3700 0.9738 0.7085 0.078 Uiso 1 1 calc R U . B 5
C100 C 0.90764(11) 0.35303(6) 0.32905(6) 0.0722(5) Uani 1 1 d . . . B 5
C101 C 0.87400(8) 0.96553(7) 0.58594(5) 0.0620(5) Uani 1 1 d . . . B 5
H101 H 0.8960 0.9362 0.5940 0.074 Uiso 1 1 calc R U . B 5
C102 C 0.73038(9) 0.42671(6) 0.29056(5) 0.0671(5) Uani 1 1 d . . . B 5
C103 C 0.76029(8) 1.11243(6) 0.62645(6) 0.0612(5) Uani 1 1 d . . . B 5
H103 H 0.7781 1.1326 0.6078 0.073 Uiso 1 1 calc R U . B 5
C104 C 0.66296(8) 0.48896(7) 0.31492(5) 0.0654(5) Uani 1 1 d . . . B 5
H104 H 0.6427 0.5018 0.3363 0.078 Uiso 1 1 calc R U . B 5
C105 C 0.71242(9) 1.05697(7) 0.68340(5) 0.0666(5) Uani 1 1 d . . . B 5
H105 H 0.6982 1.0383 0.7043 0.080 Uiso 1 1 calc R U . B 5
C106 C 0.32153(8) 0.79609(6) 0.56178(5) 0.0572(4) Uani 1 1 d . . . B 5
H106 H 0.3527 0.7725 0.5717 0.069 Uiso 1 1 calc R U . B 5
C107 C 0.60428(8) 0.58726(8) 0.30525(5) 0.0642(5) Uani 1 1 d . . . B 5
H107 H 0.5812 0.5677 0.3218 0.077 Uiso 1 1 calc R U . B 5
C108 C 0.97553(11) 0.34784(6) 0.34782(6) 0.0729(6) Uani 1 1 d . . . B 5
C109 C 1.27202(8) 0.52902(7) 0.41763(6) 0.0671(5) Uani 1 1 d . . . B 5
C110 C 0.85422(9) 0.99631(7) 0.61452(5) 0.0636(5) Uani 1 1 d . . . B 5
H110 H 0.8634 0.9878 0.6419 0.076 Uiso 1 1 calc R U . B 5
C111 C 0.69905(9) 0.44753(7) 0.32111(5) 0.0677(5) Uani 1 1 d . . . B 5
H111 H 0.7031 0.4324 0.3466 0.081 Uiso 1 1 calc R U . B 5
C112 C 0.78487(10) 0.39289(6) 0.30042(5) 0.0682(5) Uani 1 1 d . . . B 5
C113 C 1.27172(9) 0.55587(7) 0.38250(6) 0.0671(5) Uani 1 1 d . . . B 5
H113 H 1.2704 0.5392 0.3578 0.080 Uiso 1 1 calc R U . B 5
C114 C 1.20929(10) 0.46088(8) 0.44299(6) 0.0744(6) Uani 1 1 d . . . B 5
H114 H 1.2114 0.4760 0.4684 0.089 Uiso 1 1 calc R U . B 5
C115 C 1.16282(10) 0.39833(6) 0.39739(6) 0.0762(5) Uani 1 1 d . . . B 5
C116 C 0.89398(11) 0.37297(6) 0.29089(5) 0.0710(5) Uani 1 1 d . . . B 5
H116 H 0.9269 0.3732 0.2739 0.085 Uiso 1 1 calc R U . B 5
C117 C 1.28502(8) 0.60549(8) 0.45342(6) 0.0676(5) Uani 1 1 d . . . B 5
H117 H 1.2931 0.6222 0.4782 0.081 Uiso 1 1 calc R U . B 5
C118 C 0.71456(9) 0.44698(7) 0.25235(5) 0.0697(5) Uani 1 1 d . . . B 5
H118 H 0.7296 0.4316 0.2301 0.084 Uiso 1 1 calc R U . B 5
C119 C 1.24815(9) 0.47869(7) 0.41511(6) 0.0734(5) Uani 1 1 d . . . B 5
C120 C 0.75872(9) 1.03814(7) 0.66223(5) 0.0667(5) Uani 1 1 d . . . B 5
H120 H 0.7747 1.0063 0.6683 0.080 Uiso 1 1 calc R U . B 5
C121 C 0.83503(10) 0.39222(7) 0.27704(5) 0.0705(5) Uani 1 1 d . . . B 5
H121 H 0.8282 0.4054 0.2508 0.085 Uiso 1 1 calc R U . B 5
C122 C 0.85469(12) 0.34817(7) 0.35039(6) 0.0866(6) Uani 1 1 d . . . B 5
H122 H 0.8600 0.3312 0.3751 0.104 Uiso 1 1 calc R U . B 5
C123 C 1.10410(11) 0.37036(6) 0.38219(6) 0.0735(5) Uani 1 1 d . . . B 5
C124 C 1.28285(9) 0.55509(8) 0.45328(6) 0.0733(6) Uani 1 1 d . . . B 5
H124 H 1.2888 0.5380 0.4779 0.088 Uiso 1 1 calc R U . B 5
C125 C 1.16844(11) 0.42223(7) 0.43429(6) 0.0761(6) Uani 1 1 d . . . B 5
H125 H 1.1431 0.4113 0.4540 0.091 Uiso 1 1 calc R U . B 5
C126 C 0.99255(12) 0.35185(7) 0.38895(6) 0.0807(6) Uani 1 1 d . . . B 5
H126 H 0.9602 0.3473 0.4060 0.097 Uiso 1 1 calc R U . B 5
C127 C 1.02701(12) 0.34780(8) 0.32510(6) 0.0847(6) Uani 1 1 d . . . B 5
H127 H 1.0191 0.3400 0.2975 0.102 Uiso 1 1 calc R U . B 5
C128 C 1.05441(11) 0.36216(7) 0.40562(6) 0.0777(6) Uani 1 1 d . . . B 5
H128 H 1.0638 0.3638 0.4339 0.093 Uiso 1 1 calc R U . B 5
C129 C 0.79562(11) 0.36715(7) 0.33665(6) 0.0846(6) Uani 1 1 d . . . B 5
H129 H 0.7609 0.3629 0.3520 0.101 Uiso 1 1 calc R U . B 5
C130 C 0.58524(10) 0.67308(9) 0.59277(6) 0.0843(6) Uani 1 1 d . . . B 5
C131 C 1.08875(11) 0.35885(8) 0.34183(6) 0.0856(6) Uani 1 1 d . . . B 5
H131 H 1.1223 0.3586 0.3253 0.103 Uiso 1 1 calc R U . B 5
C132 C 0.81652(12) 0.80837(9) 0.65138(6) 0.0820(7) Uani 1 1 d . . . B 5
C133 C 1.25146(11) 0.44887(8) 0.38219(7) 0.0910(7) Uani 1 1 d . . . B 5
H133 H 1.2832 0.4555 0.3651 0.109 Uiso 1 1 calc R U . B 5
C134 C 1.21059(12) 0.41029(8) 0.37353(7) 0.0919(7) Uani 1 1 d . . . B 5
H134 H 1.2148 0.3911 0.3506 0.110 Uiso 1 1 calc R U . B 5
C3Z C 0.85661(16) 0.76944(11) 0.67339(6) 0.1175(10) Uani 1 1 d . . . B 5
H3ZA H 0.8360 0.7378 0.6676 0.176 Uiso 1 1 calc R U . B 5
H3ZB H 0.8603 0.7758 0.7022 0.176 Uiso 1 1 calc R U . B 5
H3ZC H 0.8997 0.7693 0.6648 0.176 Uiso 1 1 calc R U . B 5
C4Z C 0.52206(12) 0.69986(13) 0.59698(8) 0.1207(10) Uani 1 1 d . . . B 5
H4ZA H 0.5031 0.6867 0.6198 0.181 Uiso 1 1 calc R U . B 5
H4ZB H 0.4918 0.6954 0.5726 0.181 Uiso 1 1 calc R U . B 5
H4ZC H 0.5309 0.7346 0.6012 0.181 Uiso 1 1 calc R U . B 5
C6Z C 0.56618(16) 0.62000(12) 0.58436(10) 0.1491(10) Uani 1 1 d . . . B 5
H6ZA H 0.6052 0.6002 0.5846 0.224 Uiso 1 1 calc R U . B 5
H6ZB H 0.5403 0.6176 0.5581 0.224 Uiso 1 1 calc R U . B 5
H6ZC H 0.5408 0.6083 0.6049 0.224 Uiso 1 1 calc R U . B 5
C1Z C 0.8466(2) 0.85732(12) 0.66240(8) 0.1674(17) Uani 1 1 d . . . B 5
H1ZA H 0.8229 0.8827 0.6463 0.251 Uiso 1 1 calc R U . B 5
H1ZB H 0.8917 0.8572 0.6573 0.251 Uiso 1 1 calc R U . B 5
H1ZC H 0.8446 0.8637 0.6908 0.251 Uiso 1 1 calc R U . B 5
C5Z C 0.63109(15) 0.67673(16) 0.63100(7) 0.1445(13) Uani 1 1 d . . . B 5
H5ZA H 0.6704 0.6583 0.6283 0.217 Uiso 1 1 calc R U . B 5
H5ZB H 0.6104 0.6634 0.6531 0.217 Uiso 1 1 calc R U . B 5
H5ZC H 0.6422 0.7109 0.6365 0.217 Uiso 1 1 calc R U . B 5
C2Z C 0.74965(16) 0.80837(17) 0.66409(8) 0.1544(15) Uani 1 1 d . . . B 5
H2ZA H 0.7325 0.7752 0.6628 0.232 Uiso 1 1 calc R U . B 5
H2ZB H 0.7212 0.8294 0.6462 0.232 Uiso 1 1 calc R U . B 5
H2ZC H 0.7519 0.8206 0.6915 0.232 Uiso 1 1 calc R U . B 5
C141 C 0.53297(10) -0.09313(7) 0.43363(6) 0.0763(5) Uani 1 1 d . . . C 7
C142 C 0.64030(8) -0.03369(8) 0.45855(6) 0.0728(5) Uani 1 1 d . . . C 7
C143 C 0.57642(10) -0.10580(7) 0.46942(7) 0.0773(6) Uani 1 1 d . . . C 7
C144 C 0.59946(9) -0.02223(8) 0.42471(5) 0.0739(5) Uani 1 1 d . . . C 7
C145 C 0.54374(9) -0.05241(8) 0.41209(5) 0.0753(5) Uani 1 1 d . . . C 7
C146 C 0.62875(9) -0.07638(7) 0.48154(7) 0.0770(6) Uani 1 1 d . . . C 7
C147 C 0.53208(10) 0.10522(7) 0.55856(6) 0.0780(6) Uani 1 1 d . . . C 7
C148 C 0.41933(9) -0.02818(9) 0.58309(6) 0.0757(6) Uani 1 1 d . . . C 7
C149 C 0.66457(8) 0.00439(8) 0.48643(6) 0.0774(6) Uani 1 1 d . . . C 7
C150 C 0.52857(10) 0.12495(7) 0.51829(7) 0.0805(6) Uani 1 1 d . . . C 7
C151 C 0.42888(10) -0.03410(8) 0.40365(6) 0.0764(6) Uani 1 1 d . . . C 7
C152 C 0.49076(10) -0.02217(8) 0.39657(5) 0.0758(6) Uani 1 1 d . . . C 7
C153 C 0.59223(10) -0.05263(8) 0.58403(6) 0.0762(6) Uani 1 1 d . . . C 7
C154 C 0.46158(10) 0.12512(7) 0.50115(7) 0.0779(6) Uani 1 1 d . . . C 7
C155 C 0.66778(8) -0.01612(9) 0.52708(6) 0.0797(6) Uani 1 1 d . . . C 7
C156 C 0.58272(10) 0.07571(8) 0.57374(6) 0.0805(6) Uani 1 1 d . . . C 7
C157 C 0.63037(9) 0.08285(8) 0.51135(7) 0.0834(6) Uani 1 1 d . . . C 7
C158 C 0.60470(9) 0.06378(8) 0.44398(6) 0.0768(5) Uani 1 1 d . . . C 7
C159 C 0.57747(11) 0.11353(7) 0.49486(7) 0.0835(6) Uani 1 1 d . . . C 7
C160 C 0.63358(9) 0.06388(8) 0.54909(7) 0.0837(6) Uani 1 1 d . . . C 7
C161 C 0.61454(10) -0.00490(10) 0.58646(6) 0.0837(7) Uani 1 1 d . . . C 7
C162 C 0.49739(11) 0.10241(7) 0.43655(6) 0.0755(6) Uani 1 1 d . . . C 7
C163 C 0.64511(9) -0.06592(8) 0.52335(7) 0.0775(6) Uani 1 1 d . . . C 7
C164 C 0.48616(11) -0.02777(9) 0.60080(6) 0.0836(7) Uani 1 1 d . . . C 7
C165 C 0.64656(9) 0.05145(8) 0.47888(6) 0.0784(6) Uani 1 1 d . . . C 7
C166 C 0.52653(12) -0.06369(9) 0.59150(6) 0.0856(7) Uani 1 1 d . . . C 7
C167 C 0.65228(9) 0.01371(9) 0.55782(7) 0.0845(7) Uani 1 1 d . . . C 7
C168 C 0.44636(11) 0.11405(7) 0.46020(7) 0.0835(7) Uani 1 1 d . . . C 7
C169 C 0.60796(10) -0.08401(8) 0.55219(7) 0.0825(6) Uani 1 1 d . . . C 7
C170 C 0.56163(11) 0.10233(8) 0.45388(7) 0.0844(6) Uani 1 1 d . . . C 7
C6E C 0.46237(10) 0.70572(9) 0.28537(6) 0.0792(6) Uani 1 1 d . . . D 1
C1E C 0.45493(10) 0.66318(9) 0.26429(7) 0.0856(7) Uani 1 1 d . . . D 1
H1E H 0.4658 0.6621 0.2378 0.103 Uiso 1 1 calc R U . D 1
C7E C 0.48697(13) 0.75069(10) 0.26754(8) 0.1002(8) Uani 1 1 d . . . D 1
H7EA H 0.4516 0.7740 0.2617 0.150 Uiso 1 1 calc R U . D 1
H7EB H 0.5043 0.7424 0.2428 0.150 Uiso 1 1 calc R U . D 1
H7EC H 0.5212 0.7652 0.2864 0.150 Uiso 1 1 calc R U . D 1
C5E C 0.44686(12) 0.70568(10) 0.32385(7) 0.0939(8) Uani 1 1 d . . . D 1
H5E H 0.4523 0.7347 0.3391 0.113 Uiso 1 1 calc R U . D 1
C2E C 0.43179(12) 0.62159(10) 0.28089(9) 0.1035(9) Uani 1 1 d . . . D 1
H2E H 0.4270 0.5922 0.2660 0.124 Uiso 1 1 calc R U . D 1
C4E C 0.42412(13) 0.66546(12) 0.34048(8) 0.1077(10) Uani 1 1 d . . . D 1
H4E H 0.4140 0.6669 0.3671 0.129 Uiso 1 1 calc R U . D 1
C3E C 0.41550(13) 0.62338(12) 0.31988(9) 0.1093(9) Uani 1 1 d . . . D 1
H3E H 0.3987 0.5955 0.3316 0.131 Uiso 1 1 calc R U . D 1
C4D C 0.01457(12) 0.75903(8) 0.55267(7) 0.0883(7) Uani 1 1 d . . . E 1
H4D H -0.0262 0.7542 0.5372 0.106 Uiso 1 1 calc R U . E 1
C5D C 0.01856(11) 0.76926(8) 0.59347(7) 0.0859(7) Uani 1 1 d . . . E 1
H5D H -0.0197 0.7724 0.6057 0.103 Uiso 1 1 calc R U . E 1
C3D C 0.06945(13) 0.75606(9) 0.53544(7) 0.0948(7) Uani 1 1 d . . . E 1
H3D H 0.0671 0.7495 0.5077 0.114 Uiso 1 1 calc R U . E 1
C6D C 0.07816(14) 0.77487(8) 0.61593(6) 0.0909(8) Uani 1 1 d . . . E 1
C1D C 0.13111(12) 0.77125(9) 0.59618(8) 0.0972(8) Uani 1 1 d . . . E 1
H1D H 0.1728 0.7753 0.6107 0.117 Uiso 1 1 calc R U . E 1
C2D C 0.12623(13) 0.76216(10) 0.55695(8) 0.1011(8) Uani 1 1 d . . . E 1
H2D H 0.1643 0.7601 0.5444 0.121 Uiso 1 1 calc R U . E 1
C7D C 0.0840(3) 0.78332(13) 0.65957(8) 0.1645(18) Uani 1 1 d . . . E 1
H7DA H 0.0440 0.7979 0.6664 0.247 Uiso 1 1 calc R U . E 1
H7DB H 0.1202 0.8053 0.6676 0.247 Uiso 1 1 calc R U . E 1
H7DC H 0.0916 0.7523 0.6736 0.247 Uiso 1 1 calc R U . E 1
C1J C 0.55747(11) 0.56255(8) 0.41337(7) 0.0832(6) Uani 1 1 d . . . F 1
H1J H 0.5375 0.5662 0.3866 0.100 Uiso 1 1 calc R U . F 1
C5J C 0.54772(12) 0.55075(10) 0.48069(7) 0.0935(7) Uani 1 1 d . . . F 1
H5J H 0.5224 0.5474 0.5020 0.112 Uiso 1 1 calc R U . F 1
C3J C 0.65190(11) 0.55934(9) 0.46024(8) 0.0914(7) Uani 1 1 d . . . F 1
H3J H 0.6976 0.5611 0.4661 0.110 Uiso 1 1 calc R U . F 1
C6J C 0.51829(11) 0.55473(9) 0.44284(8) 0.0965(8) Uani 1 1 d . . . F 1
C4J C 0.61669(13) 0.55147(10) 0.48895(9) 0.1027(9) Uani 1 1 d . . . F 1
H4J H 0.6370 0.5462 0.5154 0.123 Uiso 1 1 calc R U . F 1
C2J C 0.62221(11) 0.56522(9) 0.42044(8) 0.0933(8) Uani 1 1 d . . . F 1
H2J H 0.6473 0.5709 0.3993 0.112 Uiso 1 1 calc R U . F 1
C7J C 0.44862(13) 0.55475(14) 0.43458(12) 0.1423(13) Uani 1 1 d . . . F 1
H7JA H 0.4305 0.5729 0.4555 0.213 Uiso 1 1 calc R U . F 1
H7JB H 0.4327 0.5212 0.4340 0.213 Uiso 1 1 calc R U . F 1
H7JC H 0.4355 0.5701 0.4087 0.213 Uiso 1 1 calc R U . F 1
C5F C 0.05629(17) 0.97209(16) 0.54367(18) 0.1107(15) Uani 0.5 1 d . . P G 1
H5F H 0.0520 0.9935 0.5214 0.133 Uiso 0.5 1 calc R U P G 1
C6F C 0.05486(19) 0.98965(16) 0.5816(2) 0.137(2) Uani 0.5 1 d . . P G 1
C1F C 0.0632(2) 0.9514(3) 0.6117(2) 0.127(2) Uani 0.5 1 d . . P G 1
H1F H 0.0642 0.9599 0.6391 0.152 Uiso 0.5 1 calc R U P G 1
C2F C 0.0690(2) 0.90798(18) 0.60254(18) 0.0947(16) Uani 0.5 1 d . . P G 1
H2F H 0.0718 0.8846 0.6234 0.114 Uiso 0.5 1 calc R U P G 1
C3F C 0.07151(17) 0.89254(16) 0.56729(18) 0.0990(17) Uani 0.5 1 d . . P G 1
H3F H 0.0787 0.8591 0.5624 0.119 Uiso 0.5 1 calc R U P G 1
C4F C 0.06404(15) 0.92333(17) 0.53859(19) 0.1079(16) Uani 0.5 1 d . . P G 1
H4F H 0.0639 0.9115 0.5121 0.129 Uiso 0.5 1 calc R U P G 1
C7F C 0.0460(4) 1.0357(3) 0.5863(3) 0.218(3) Uani 0.5 1 d . . P G 1
H7FA H 0.0807 1.0539 0.5760 0.328 Uiso 0.5 1 calc R U P G 1
H7FB H 0.0463 1.0428 0.6148 0.328 Uiso 0.5 1 calc R U P G 1
H7FC H 0.0043 1.0452 0.5717 0.328 Uiso 0.5 1 calc R U P G 1
C7K C 0.3238(2) 0.7605(2) 0.70423(15) 0.215(2) Uani 1 1 d . . . H 1
H7KA H 0.2905 0.7521 0.6821 0.323 Uiso 1 1 calc R U . H 1
H7KB H 0.3417 0.7926 0.6993 0.323 Uiso 1 1 calc R U . H 1
H7KC H 0.3046 0.7612 0.7292 0.323 Uiso 1 1 calc R U . H 1
C5K C 0.3717(2) 0.67995(17) 0.70436(15) 0.1724(15) Uani 1 1 d . U . H 1
H5K H 0.3301 0.6657 0.6987 0.207 Uiso 1 1 calc R U . H 1
C6K C 0.3737(2) 0.72536(17) 0.70705(17) 0.1784(8) Uani 1 1 d . U . H 1
C1K C 0.4361(2) 0.74419(18) 0.71399(15) 0.1784(8) Uani 1 1 d . U . H 1
H1K H 0.4423 0.7784 0.7142 0.214 Uiso 1 1 calc R U . H 1
C2K C 0.4894(2) 0.71358(17) 0.72059(16) 0.1784(8) Uani 1 1 d . U . H 1
H2K H 0.5314 0.7270 0.7267 0.214 Uiso 1 1 calc R U . H 1
C3K C 0.4817(2) 0.66567(17) 0.71842(15) 0.1784(8) Uani 1 1 d . U . H 1
H3K H 0.5182 0.6450 0.7240 0.214 Uiso 1 1 calc R U . H 1
C4K C 0.4255(2) 0.64702(19) 0.70891(16) 0.1815(16) Uani 1 1 d . U . H 1
H4K H 0.4198 0.6130 0.7051 0.218 Uiso 1 1 calc R U . H 1
C4H C 0.64951(9) 0.42757(7) 0.42014(5) 0.0907(15) Uani 0.4911(17) 1 d G . P I 1
H4H H 0.6256 0.4570 0.4198 0.109 Uiso 0.4911(17) 1 calc R U P I 1
C3H C 0.62102(10) 0.38602(8) 0.40232(7) 0.0946(15) Uani 0.4911(17) 1 d G . P I 1
H3H H 0.5777 0.3870 0.3898 0.113 Uiso 0.4911(17) 1 calc R U P I 1
C2H C 0.65597(13) 0.34298(7) 0.40285(8) 0.0871(13) Uani 0.4911(17) 1 d G . P I 1
H2H H 0.6365 0.3146 0.3907 0.105 Uiso 0.4911(17) 1 calc R U P I 1
C1H C 0.71942(13) 0.34149(8) 0.42119(9) 0.0814(12) Uani 0.4911(17) 1 d G . P I 1
H1H H 0.7433 0.3121 0.4216 0.098 Uiso 0.4911(17) 1 calc R U P I 1
C6H C 0.74791(10) 0.38305(9) 0.43901(8) 0.0679(10) Uani 0.4911(17) 1 d G . P I 1
C5H C 0.71296(10) 0.42609(8) 0.43848(6) 0.0710(11) Uani 0.4911(17) 1 d G . P I 1
H5H H 0.7324 0.4545 0.4507 0.085 Uiso 0.4911(17) 1 calc R U P I 1
C7H C 0.8168(2) 0.38147(19) 0.45747(15) 0.0908(15) Uani 0.4911(17) 1 d . . P I 1
H7HA H 0.8429 0.4022 0.4422 0.136 Uiso 0.4911(17) 1 calc R U P I 1
H7HB H 0.8327 0.3480 0.4573 0.136 Uiso 0.4911(17) 1 calc R U P I 1
H7HC H 0.8200 0.3932 0.4851 0.136 Uiso 0.4911(17) 1 calc R U P I 1
C6G C 0.68060(10) 0.40091(7) 0.42745(5) 0.0881(12) Uani 0.5089(17) 1 d G . P I 2
C1G C 0.68508(12) 0.35073(7) 0.42386(8) 0.0950(14) Uani 0.5089(17) 1 d G . P I 2
H1G H 0.6482 0.3324 0.4134 0.114 Uiso 0.5089(17) 1 calc R U P I 2
C2G C 0.74343(13) 0.32740(8) 0.43563(10) 0.0978(14) Uani 0.5089(17) 1 d G . P I
2
H2G H 0.7465 0.2931 0.4332 0.117 Uiso 0.5089(17) 1 calc R U P I 2
C3G C 0.79731(11) 0.35424(11) 0.45099(9) 0.0859(13) Uani 0.5089(17) 1 d G . P I
2
H3G H 0.8372 0.3383 0.4590 0.103 Uiso 0.5089(17) 1 calc R U P I 2
C4G C 0.79284(10) 0.40441(11) 0.45458(8) 0.0857(12) Uani 0.5089(17) 1 d G . P I
2
H4G H 0.8297 0.4228 0.4651 0.103 Uiso 0.5089(17) 1 calc R U P I 2
C5G C 0.73449(11) 0.42775(8) 0.44281(7) 0.0899(13) Uani 0.5089(17) 1 d G . P I 2
H5G H 0.7314 0.4620 0.4453 0.108 Uiso 0.5089(17) 1 calc R U P I 2
C7G C 0.6152(3) 0.4235(2) 0.4154(2) 0.136(2) Uani 0.5089(17) 1 d . . P I 2
H7GA H 0.5892 0.4020 0.3966 0.204 Uiso 0.5089(17) 1 calc R U P I 2
H7GB H 0.6206 0.4550 0.4026 0.204 Uiso 0.5089(17) 1 calc R U P I 2
H7GC H 0.5934 0.4283 0.4391 0.204 Uiso 0.5089(17) 1 calc R U P I 2
C2N C 0.5845(3) 0.8662(2) 0.6768(2) 0.165(2) Uani 0.5953(17) 1 d D . P J 3
H2N H 0.6300 0.8617 0.6802 0.198 Uiso 0.5953(17) 1 calc R U P J 3
C3N C 0.5429(5) 0.8302(3) 0.6606(3) 0.214(4) Uani 0.5953(17) 1 d . . P J 3
H3N H 0.5607 0.8021 0.6498 0.257 Uiso 0.5953(17) 1 calc R U P J 3
C4N C 0.4714(4) 0.8334(3) 0.6594(2) 0.227(3) Uani 0.5953(17) 1 d . . P J 3
H4N H 0.4446 0.8061 0.6524 0.272 Uiso 0.5953(17) 1 calc R U P J 3
C5N C 0.4500(4) 0.8697(2) 0.66713(15) 0.143(2) Uani 0.5953(17) 1 d . . P J 3
H5N H 0.4044 0.8735 0.6639 0.172 Uiso 0.5953(17) 1 calc R U P J 3
C6N C 0.4916(2) 0.9112(2) 0.68211(12) 0.1131(15) Uani 0.5953(17) 1 d D . P J 3
H6N H 0.4714 0.9408 0.6880 0.136 Uiso 0.5953(17) 1 calc R U P J 3
C1N C 0.5567(3) 0.90914(18) 0.68776(13) 0.1089(16) Uani 0.5953(17) 1 d D . P J 3
C7N C 0.5952(3) 0.9496(2) 0.70198(16) 0.136(2) Uani 0.5953(17) 1 d D . P J 3
H7NA H 0.6410 0.9407 0.7040 0.204 Uiso 0.5953(17) 1 calc R U P J 3
H7NB H 0.5866 0.9768 0.6834 0.204 Uiso 0.5953(17) 1 calc R U P J 3
H7NC H 0.5847 0.9591 0.7284 0.204 Uiso 0.5953(17) 1 calc R U P J 3
C5M C 0.7759(4) 0.9518(4) 0.7481(3) 0.173(3) Uani 0.4047(17) 1 d . . P J 4
H5M H 0.8199 0.9467 0.7447 0.208 Uiso 0.4047(17) 1 calc R U P J 4
C6M C 0.7259(5) 0.9309(3) 0.7195(2) 0.192(3) Uani 0.4047(17) 1 d . . P J 4
H6M H 0.7360 0.9110 0.6981 0.231 Uiso 0.4047(17) 1 calc R U P J 4
C1M C 0.6586(3) 0.9421(2) 0.72511(16) 0.101(2) Uani 0.4047(17) 1 d D . P J 4
C2M C 0.6561(3) 0.9728(2) 0.75682(15) 0.0915(17) Uani 0.4047(17) 1 d . . P J 4
H2M H 0.6150 0.9840 0.7621 0.110 Uiso 0.4047(17) 1 calc R U P J 4
C3M C 0.7074(3) 0.9877(3) 0.78039(16) 0.102(2) Uani 0.4047(17) 1 d . . P J 4
H3M H 0.7023 1.0087 0.8021 0.122 Uiso 0.4047(17) 1 calc R U P J 4
C4M C 0.7642(5) 0.9742(4) 0.7745(2) 0.155(4) Uani 0.4047(17) 1 d . . P J 4
H4M H 0.7991 0.9837 0.7937 0.186 Uiso 0.4047(17) 1 calc R U P J 4
C7M C 0.6017(5) 0.9203(4) 0.6990(3) 0.250(5) Uani 0.4047(17) 1 d D . P J 4
H7MA H 0.5868 0.9430 0.6774 0.375 Uiso 0.4047(17) 1 calc R U P J 4
H7MB H 0.5665 0.9143 0.7150 0.375 Uiso 0.4047(17) 1 calc R U P J 4
H7MC H 0.6146 0.8897 0.6876 0.375 Uiso 0.4047(17) 1 calc R U P J 4
C2L C 0.77904(10) 0.78132(12) 0.77712(6) 0.0940(12) Uani 0.5 1 d DG U P K 1
H2L H 0.8148 0.8017 0.7859 0.113 Uiso 0.5 1 calc R U P K 1
C1L C 0.71712(12) 0.80073(13) 0.77097(8) 0.1131(13) Uani 0.5 1 d DG U P K 1
C6L C 0.66479(11) 0.77097(18) 0.75814(10) 0.1194(15) Uani 0.5 1 d DG U P K 1
H6L H 0.6225 0.7842 0.7539 0.143 Uiso 0.5 1 calc R U P K 1
C5L C 0.67437(17) 0.72181(17) 0.75145(11) 0.1358(17) Uani 0.5 1 d G U P K 1
H5L H 0.6386 0.7015 0.7427 0.163 Uiso 0.5 1 calc R U P K 1
C4L C 0.7363(2) 0.70240(13) 0.75761(12) 0.1442(18) Uani 0.5 1 d G U P K 1
H4L H 0.7428 0.6688 0.7530 0.173 Uiso 0.5 1 calc R U P K 1
C3L C 0.78863(15) 0.73216(12) 0.77044(8) 0.1110(14) Uani 0.5 1 d G U P K 1
H3L H 0.8310 0.7189 0.7746 0.133 Uiso 0.5 1 calc R U P K 1
C7L C 0.7076(3) 0.8509(2) 0.77272(19) 0.143(2) Uani 0.5 1 d D U P K 1
H7LA H 0.7493 0.8675 0.7745 0.214 Uiso 0.5 1 calc R U P K 1
H7LB H 0.6866 0.8588 0.7963 0.214 Uiso 0.5 1 calc R U P K 1
H7LC H 0.6800 0.8616 0.7486 0.214 Uiso 0.5 1 calc R U P K 1
C0KA C 0.5293(3) 0.5179(3) 0.7293(3) 0.2152(7) Uani 0.5 1 d D U P L 1
H0KA H 0.5003 0.4927 0.7196 0.258 Uiso 0.5 1 calc R U P L 1
C0IA C 0.6233(3) 0.5829(3) 0.7610(2) 0.2152(7) Uani 0.5 1 d D U P L 1
H0IA H 0.6578 0.6034 0.7719 0.258 Uiso 0.5 1 calc R U P L 1
C3JA C 0.5344(3) 0.5310(3) 0.7667(2) 0.2152(7) Uani 0.5 1 d D U P L 1
C7JA C 0.6137(3) 0.5718(2) 0.7147(2) 0.2152(7) Uani 0.5 1 d D U P L 1
H7JD H 0.6405 0.5865 0.6974 0.258 Uiso 0.5 1 calc R U P L 1
C3IA C 0.5891(4) 0.5665(3) 0.78160(19) 0.2152(7) Uani 0.5 1 d D U P L 1
H3IA H 0.5949 0.5754 0.8090 0.258 Uiso 0.5 1 calc R U P L 1
C0DA C 0.6761(3) 0.7242(2) 0.75219(19) 0.167(2) Uani 0.5 1 d D U P K -1
H0DA H 0.6499 0.6971 0.7433 0.200 Uiso 0.5 1 calc R U P K -1
C5HA C 1.0120(3) 0.6449(2) 0.29671(16) 0.1047(17) Uani 0.2996(8) 1 d D U P A 6
C4EA C 0.7919(2) 0.59424(16) 0.41504(15) 0.0778(14) Uani 0.2996(8) 1 d D U P A 6
C4JA C 0.8130(3) 0.53425(17) 0.32508(16) 0.1069(17) Uani 0.2996(8) 1 d D U P A 6
C4KA C 1.0500(2) 0.50306(18) 0.40536(13) 0.1018(16) Uani 0.2996(8) 1 d D U P A 6
C3HA C 0.9389(2) 0.7221(2) 0.35947(15) 0.0849(15) Uani 0.2996(8) 1 d D U P A 6
C0GA C 0.8799(2) 0.70463(17) 0.41484(12) 0.0779(13) Uani 0.2996(8) 1 d D U P A 6
C7EA C 0.9832(3) 0.7184(2) 0.39685(14) 0.0888(15) Uani 0.2996(8) 1 d D U P A 6
C7HA C 0.9487(2) 0.70748(19) 0.42990(14) 0.0917(16) Uani 0.2996(8) 1 d D U P A 6
C2IA C 0.8679(2) 0.63676(15) 0.46079(15) 0.0895(15) Uani 0.2996(8) 1 d D U P A 6
C4FA C 0.9349(2) 0.63916(15) 0.47532(16) 0.0940(16) Uani 0.2996(8) 1 d D U P A 6
C5EA C 1.0365(2) 0.65173(17) 0.45684(17) 0.1163(17) Uani 0.2996(8) 1 d D U P A 6
C9DA C 1.1050(3) 0.62543(19) 0.40823(14) 0.1060(17) Uani 0.2996(8) 1 d D U P A 6
C9IA C 1.0654(2) 0.56630(19) 0.45374(15) 0.1028(17) Uani 0.2996(8) 1 d D U P A 6
C8EA C 1.1023(3) 0.57850(19) 0.42060(13) 0.1021(17) Uani 0.2996(8) 1 d D U P A 6
C1DA C 0.8979(3) 0.4751(3) 0.35752(17) 0.1022(17) Uani 0.2996(8) 1 d D U P A 6
C6JA C 0.8351(3) 0.4976(2) 0.35457(17) 0.0990(16) Uani 0.2996(8) 1 d D U P A 6
C1JA C 0.8395(2) 0.58910(16) 0.45017(14) 0.0914(15) Uani 0.2996(8) 1 d D U P A 6
C2AA C 0.8732(2) 0.54808(17) 0.45612(15) 0.1059(17) Uani 0.2996(8) 1 d D U P A 6
C3KA C 1.0319(2) 0.52010(17) 0.44432(14) 0.1038(17) Uani 0.2996(8) 1 d D U P A 6
C6 C 0.9448(2) 0.4716(3) 0.39441(15) 0.1074(9) Uani 0.2996(8) 1 d D U P A 6
C1AA C 0.8645(3) 0.50833(19) 0.4263(2) 0.1074(9) Uani 0.2996(8) 1 d D U P A 6
C5JA C 0.8210(3) 0.51388(18) 0.39356(14) 0.0947(16) Uani 0.2996(8) 1 d D U P A 6
C8GA C 0.7495(3) 0.8010(2) 0.7757(2) 0.1425(17) Uani 0.5 1 d D U P K -1
H8GA H 0.7762 0.8285 0.7823 0.171 Uiso 0.5 1 calc R U P K -1
C3AA C 0.7753(3) 0.7579(3) 0.7721(2) 0.1505(18) Uani 0.5 1 d D U P K -1
H3AA H 0.8203 0.7533 0.7794 0.181 Uiso 0.5 1 calc R U P K -1
C8FA C 0.6476(3) 0.7690(3) 0.7594(2) 0.1667(19) Uani 0.5 1 d D U P K -1
C8CA C 0.7374(3) 0.7200(2) 0.7577(2) 0.1626(19) Uani 0.5 1 d D U P K -1
H8CA H 0.7568 0.6901 0.7516 0.195 Uiso 0.5 1 calc R U P K -1
C2GA C 0.6825(3) 0.8058(2) 0.7699(2) 0.1478(18) Uani 0.5 1 d D U P K -1
H2GA H 0.6631 0.8364 0.7736 0.177 Uiso 0.5 1 calc R U P K -1
C7CA C 1.0645(4) 0.6637(4) 0.4284(3) 0.1161(17) Uani 0.2996(8) 1 d . U P A 6
C0HA C 0.8719(3) 0.7101(3) 0.37074(17) 0.0940(16) Uani 0.2996(8) 1 d D U P A 6
C2KA C 0.9785(3) 0.5132(2) 0.45244(16) 0.1074(9) Uani 0.2996(8) 1 d D U P A 6
C1KA C 0.9305(2) 0.4862(2) 0.42345(19) 0.1074(9) Uani 0.2996(8) 1 d D U P A 6
C8JA C 0.5696(4) 0.5431(3) 0.70177(18) 0.2152(7) Uani 0.5 1 d D U P L 1
H8JA H 0.5614 0.5370 0.6739 0.258 Uiso 0.5 1 calc R U P L 1
C5AA C 0.5850(4) 0.5231(3) 0.67695(19) 0.2201(17) Uani 0.5 1 d D U P M 2
H5AA H 0.5962 0.5132 0.6518 0.264 Uiso 0.5 1 calc R U P M 2
C6AA C 0.5328(3) 0.5290(3) 0.6802(2) 0.2121(17) Uani 0.5 1 d D U P M 2
H6AA H 0.5002 0.5300 0.6579 0.255 Uiso 0.5 1 calc R U P M 2
C5FA C 0.6379(3) 0.5303(4) 0.7112(3) 0.2266(17) Uani 0.5 1 d D U P M 2
H5FA H 0.6777 0.5131 0.7144 0.272 Uiso 0.5 1 calc R U P M 2
C9EA C 0.6213(3) 0.5640(3) 0.7362(2) 0.2178(14) Uani 0.5 1 d D U P M 2
H9EA H 0.6433 0.5932 0.7446 0.261 Uiso 0.5 1 calc R U P M 2
C2LA C 0.5509(6) 0.5564(4) 0.7929(4) 0.232(3) Uani 0.5 1 d . U P M 2
H2LA H 0.5858 0.5400 0.8100 0.348 Uiso 0.5 1 calc R U P M 2
H2LB H 0.5092 0.5461 0.8004 0.348 Uiso 0.5 1 calc R U P M 2
H2LC H 0.5554 0.5917 0.7963 0.348 Uiso 0.5 1 calc R U P M 2
C4IA C 0.5546(4) 0.5430(3) 0.74879(19) 0.2188(12) Uani 0.5 1 d D U P M 2
C0JA C 0.5171(3) 0.5353(3) 0.7235(2) 0.2181(15) Uani 0.5 1 d D U P M 2
H0JA H 0.4735 0.5324 0.7285 0.262 Uiso 0.5 1 calc R U P M 2
C9HA C 0.4986(6) 0.5073(5) 0.7974(4) 0.252(4) Uani 0.5 1 d . U P L 1
H9HA H 0.4520 0.5105 0.7893 0.378 Uiso 0.5 1 calc R U P L 1
H9HB H 0.5103 0.5230 0.8233 0.378 Uiso 0.5 1 calc R U P L 1
H9HC H 0.5100 0.4727 0.7995 0.378 Uiso 0.5 1 calc R U P L 1
C9JA C 0.5674(7) 0.7634(6) 0.7340(4) 0.265(5) Uani 0.5 1 d . U P K -1
H9JA H 0.5362 0.7690 0.7528 0.397 Uiso 0.5 1 calc R U P K -1
H9JB H 0.5613 0.7307 0.7226 0.397 Uiso 0.5 1 calc R U P K -1
H9JC H 0.5609 0.7875 0.7124 0.397 Uiso 0.5 1 calc R U P K -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
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
C9A C1A C2A 118.0(3) . . ?
C9A C1A C5A 118.3(3) . . ?
C2A C1A C5A 112.3(3) . . ?
C12A C2A C1A 121.8(3) . . ?
C12A C2A C4CA 118.7(3) . . ?
C1A C2A C4CA 106.8(3) . . ?
C5CA C4CA C2A 123.6(3) . . ?
C5CA C4CA C3CA 118.3(3) . . ?
C2A C4CA C3CA 106.8(3) . . ?
C2CA C3CA C5A 117.3(3) . . ?
C2CA C3CA C4CA 121.0(3) . . ?
C5A C3CA C4CA 109.5(3) . . ?
C6A C5A C3CA 124.8(3) . . ?
C6A C5A C1A 117.7(3) . . ?
C3CA C5A C1A 104.6(3) . . ?
C5A C6A C7A 121.4(3) . . ?
C5A C6A C20A 118.5(3) . . ?
C7A C6A C20A 108.3(3) . . ?
C8A C7A C6A 123.1(4) . . ?
C8A C7A C22A 117.1(4) . . ?
C6A C7A C22A 108.0(3) . . ?
C7A C8A C9A 116.6(3) . . ?
C7A C8A C25A 119.7(3) . . ?
C9A C8A C25A 110.8(3) . . ?
C1A C9A C8A 122.8(3) . . ?
C1A C9A C10A 121.7(3) . . ?
C8A C9A C10A 103.6(3) . . ?
C11A C10A C26A 114.1(2) . . ?
C11A C10A C9A 118.9(3) . . ?
C26A C10A C9A 113.6(2) . . ?
C10A C11A C12A 118.8(3) . . ?
C10A C11A C2BA 124.0(3) . . ?
C12A C11A C2BA 107.6(3) . . ?
C2A C12A C11A 120.7(3) . . ?
C2A C12A C13A 117.3(3) . . ?
C11A C12A C13A 109.6(2) . . ?
C14A C13A C3BA 122.1(3) . . ?
C14A C13A C12A 118.8(3) . . ?
C3BA C13A C12A 106.7(2) . . ?
C13A C14A C5CA 126.6(3) . . ?
C13A C14A C33A 118.5(3) . . ?
C5CA C14A C33A 103.6(3) . . ?
C4CA C5CA C14A 115.0(3) . . ?
C4CA C5CA C6CA 121.0(3) . . ?
C14A C5CA C6CA 111.4(3) . . ?
C8DA C6CA C34A 120.0(4) . . ?
C8DA C6CA C5CA 119.6(3) . . ?
C34A C6CA C5CA 107.3(3) . . ?
C6CA C8DA C37A 121.1(3) . . ?
C6CA C8DA C2CA 120.2(3) . . ?
C37A C8DA C2CA 108.0(3) . . ?
C3CA C2CA C19A 118.1(4) . . ?
C3CA C2CA C8DA 119.7(3) . . ?
C19A C2CA C8DA 109.9(3) . . ?
C20A C19A C2CA 127.7(3) . . ?
C20A C19A C38A 117.5(4) . . ?
C2CA C19A C38A 103.0(3) . . ?
C19A C20A C21A 124.4(3) . . ?
C19A C20A C6A 113.4(3) . . ?
C21A C20A C6A 108.7(3) . . ?
C4 C21A C20A 118.3(4) . . ?
C4 C21A C22A 124.4(4) . . ?
C20A C21A C22A 105.4(3) . . ?
C2DA C22A C7A 126.0(4) . . ?
C2DA C22A C21A 115.3(3) . . ?
C7A C22A C21A 109.5(4) . . ?
C22A C2DA C7DA 115.3(4) . . ?
C22A C2DA C4DA 123.4(4) . . ?
C7DA C2DA C4DA 108.7(3) . . ?
C25A C7DA C2DA 123.0(4) . . ?
C25A C7DA C6DA 117.4(4) . . ?
C2DA C7DA C6DA 108.6(3) . . ?
C7DA C25A C26A 122.1(3) . . ?
C7DA C25A C8A 118.9(4) . . ?
C26A C25A C8A 106.4(3) . . ?
C27A C26A C10A 121.1(3) . . ?
C27A C26A C25A 120.0(3) . . ?
C10A C26A C25A 105.5(3) . . ?
C26A C27A C5BA 122.4(3) . . ?
C26A C27A C45A 117.9(3) . . ?
C5BA C27A C45A 108.5(3) . . ?
C2BA C5BA C27A 120.3(3) . . ?
C2BA C5BA C0CA 119.6(3) . . ?
C27A C5BA C0CA 109.9(3) . . ?
C5BA C2BA C11A 117.9(3) . . ?
C5BA C2BA C3BA 121.4(3) . . ?
C11A C2BA C3BA 107.5(3) . . ?
C4BA C3BA C13A 120.1(3) . . ?
C4BA C3BA C2BA 118.8(3) . . ?
C13A C3BA C2BA 108.5(2) . . ?
C0CA C9BA C4BA 121.6(3) . . ?
C0CA C9BA C8BA 117.3(3) . . ?
C4BA C9BA C8BA 110.3(3) . . ?
C7BA C8BA C50A 123.2(3) . . ?
C7BA C8BA C9BA 118.3(3) . . ?
C50A C8BA C9BA 105.5(3) . . ?
C51A C50A C8BA 118.3(3) . . ?
C51A C50A C32A 119.6(4) . . ?
C8BA C50A C32A 109.1(3) . . ?
C33A C32A C4BA 123.1(4) . . ?
C33A C32A C50A 118.6(4) . . ?
C4BA C32A C50A 106.3(3) . . ?
C3BA C4BA C9BA 120.2(3) . . ?
C3BA C4BA C32A 118.8(3) . . ?
C9BA C4BA C32A 108.8(3) . . ?
C32A C33A C34A 120.2(4) . . ?
C32A C33A C14A 117.4(4) . . ?
C34A C33A C14A 110.5(4) . . ?
C35A C34A C6CA 121.4(4) . . ?
C35A C34A C33A 121.1(4) . . ?
C6CA C34A C33A 107.1(3) . . ?
C34A C35A C36A 119.2(4) . . ?
C34A C35A C51A 122.3(4) . . ?
C36A C35A C51A 107.1(3) . . ?
C37A C36A C35A 119.6(3) . . ?
C37A C36A C53A 122.3(3) . . ?
C35A C36A C53A 104.9(3) . . ?
C36A C37A C38A 121.9(4) . . ?
C36A C37A C8DA 118.6(3) . . ?
C38A C37A C8DA 107.2(3) . . ?
C5 C38A C37A 120.1(4) . . ?
C5 C38A C19A 116.8(4) . . ?
C37A C38A C19A 111.9(3) . . ?
C38A C5 C1 118.9(3) . . ?
C38A C5 C4 123.2(3) . . ?
C1 C5 C4 105.7(3) . . ?
C21A C4 C3 118.8(3) . . ?
C21A C4 C5 119.6(3) . . ?
C3 C4 C5 108.3(3) . . ?
C4DA C3 C2 121.5(3) . . ?
C4DA C3 C4 119.9(3) . . ?
C2 C3 C4 107.5(3) . . ?
C56A C2 C3 116.1(3) . . ?
C56A C2 C1 121.7(3) . . ?
C3 C2 C1 108.6(2) . . ?
C53A C1 C5 123.7(3) . . ?
C53A C1 C2 114.6(3) . . ?
C5 C1 C2 109.9(3) . . ?
C3 C4DA C5DA 122.4(3) . . ?
C3 C4DA C2DA 117.9(3) . . ?
C5DA C4DA C2DA 106.5(3) . . ?
C57A C5DA C4DA 117.4(4) . . ?
C57A C5DA C6DA 119.7(4) . . ?
C4DA C5DA C6DA 110.1(3) . . ?
C45A C6DA C7DA 120.9(3) . . ?
C45A C6DA C5DA 121.7(3) . . ?
C7DA C6DA C5DA 106.0(3) . . ?
C6DA C45A C27A 121.5(3) . . ?
C6DA C45A C1CA 118.2(3) . . ?
C27A C45A C1CA 107.5(3) . . ?
C6BA C1CA C0CA 120.3(3) . . ?
C6BA C1CA C45A 120.0(3) . . ?
C0CA C1CA C45A 109.2(3) . . ?
C9BA C0CA C1CA 122.9(3) . . ?
C9BA C0CA C5BA 118.5(3) . . ?
C1CA C0CA C5BA 104.8(3) . . ?
C50A C51A C52A 120.0(3) . . ?
C50A C51A C35A 118.1(4) . . ?
C52A C51A C35A 111.3(3) . . ?
C60A C52A C51A 122.3(3) . . ?
C60A C52A C53A 120.5(3) . . ?
C51A C52A C53A 104.3(3) . . ?
C1 C53A C52A 122.9(3) . . ?
C1 C53A C36A 112.9(3) . . ?
C52A C53A C36A 112.4(3) . . ?
C2 C56A C60A 121.6(3) . . ?
C2 C56A C57A 119.8(3) . . ?
C60A C56A C57A 106.6(3) . . ?
C5DA C57A C56A 122.8(3) . . ?
C5DA C57A C6BA 118.6(3) . . ?
C56A C57A C6BA 107.4(3) . . ?
C1CA C6BA C7BA 118.2(3) . . ?
C1CA C6BA C57A 121.8(3) . . ?
C7BA C6BA C57A 108.2(3) . . ?
C8BA C7BA C6BA 122.8(3) . . ?
C8BA C7BA C60A 118.1(3) . . ?
C6BA C7BA C60A 106.6(3) . . ?
C52A C60A C56A 118.5(3) . . ?
C52A C60A C7BA 118.0(3) . . ?
C56A C60A C7BA 111.3(3) . . ?
C4HA C9CA C1HA 119.1(4) . . ?
C4HA C9CA C9DA 120.5(4) . . ?
C1HA C9CA C9DA 108.2(4) . . ?
C9CA C4HA C9GA 121.1(4) . . ?
C9CA C4HA C6GA 119.6(4) . . ?
C9GA C4HA C6GA 106.4(4) . . ?
C3EA C9GA C9FA 118.2(4) . . ?
C3EA C9GA C4HA 119.5(4) . . ?
C9FA C9GA C4HA 109.7(3) . . ?
C9GA C3EA C4KA 119.2(4) . . ?
C9GA C3EA C8EA 119.6(4) . . ?
C4KA C3EA C8EA 109.1(4) . . ?
C5IA C9FA C9GA 120.1(4) . . ?
C5IA C9FA C1IA 119.9(4) . . ?
C9GA C9FA C1IA 107.8(4) . . ?
C5HA C6GA C1IA 123.1(5) . . ?
C5HA C6GA C4HA 120.2(4) . . ?
C1IA C6GA C4HA 108.7(4) . . ?
C7FA C1IA C6GA 121.0(5) . . ?
C7FA C1IA C9FA 120.2(4) . . ?
C6GA C1IA C9FA 107.3(4) . . ?
C7IA C4AA C2AA 118.6(4) . . ?
C7IA C4AA C2KA 117.1(4) . . ?
C2AA C4AA C2KA 108.2(4) . . ?
C6FA C6IA C1DA 117.7(5) . . ?
C6FA C6IA C5IA 119.5(4) . . ?
C1DA C6IA C5IA 107.9(4) . . ?
C4AA C7IA C8IA 117.5(4) . . ?
C4AA C7IA C4FA 120.9(4) . . ?
C8IA C7IA C4FA 109.2(4) . . ?
C9IA C8IA C7IA 122.1(5) . . ?
C9IA C8IA C5EA 121.9(5) . . ?
C7IA C8IA C5EA 107.0(4) . . ?
C7HA C2EA C4FA 120.4(4) . . ?
C7HA C2EA C5EA 120.7(4) . . ?
C4FA C2EA C5EA 108.6(4) . . ?
C7EA C8HA C1HA 115.8(5) . . ?
C7EA C8HA C7CA 112.7(6) . . ?
C1HA C8HA C7CA 111.3(6) . . ?
C2HA C1HA C9CA 121.5(5) . . ?
C2HA C1HA C8HA 120.4(6) . . ?
C9CA C1HA C8HA 107.9(5) . . ?
C1HA C2HA C5HA 118.7(4) . . ?
C1HA C2HA C6HA 121.0(6) . . ?
C5HA C2HA C6HA 108.6(4) . . ?
C3HA C6HA C1GA 119.0(5) . . ?
C3HA C6HA C2HA 121.9(6) . . ?
C1GA C6HA C2HA 106.9(4) . . ?
C4KA C5KA C5IA 121.0(4) . . ?
C4KA C5KA C6 118.1(4) . . ?
C5IA C5KA C6 108.2(4) . . ?
C1GA C5GA C1EA 121.8(4) . . ?
C1GA C5GA C7GA 120.8(4) . . ?
C1EA C5GA C7GA 106.0(4) . . ?
C1FA C1EA C5GA 120.3(4) . . ?
C1FA C1EA C3FA 120.0(4) . . ?
C5GA C1EA C3FA 108.8(4) . . ?
C0FA C3GA C1GA 118.7(4) . . ?
C0FA C3GA C5HA 122.3(5) . . ?
C1GA C3GA C5HA 108.2(4) . . ?
C5GA C1GA C3GA 119.8(4) . . ?
C5GA C1GA C6HA 118.8(5) . . ?
C3GA C1GA C6HA 108.7(4) . . ?
C9FA C5IA C5KA 119.7(4) . . ?
C9FA C5IA C6IA 120.6(4) . . ?
C5KA C5IA C6IA 108.1(4) . . ?
C0GA C6EA C4GA 120.2(4) . . ?
C0GA C6EA C2IA 120.6(4) . . ?
C4GA C6EA C2IA 107.9(4) . . ?
C7GA C0EA C4GA 120.0(4) . . ?
C7GA C0EA C3FA 109.3(4) . . ?
C4GA C0EA C3FA 116.8(5) . . ?
C0HA C7GA C0EA 120.6(5) . . ?
C0HA C7GA C5GA 120.4(5) . . ?
C0EA C7GA C5GA 108.2(4) . . ?
C3GA C0FA C1FA 119.3(4) . . ?
C3GA C0FA C7FA 120.3(5) . . ?
C1FA C0FA C7FA 108.5(4) . . ?
C1EA C1FA C0FA 120.0(4) . . ?
C1EA C1FA C2FA 119.7(5) . . ?
C0FA C1FA C2FA 107.3(4) . . ?
C4JA C2FA C6FA 117.9(6) . . ?
C4JA C2FA C1FA 120.1(5) . . ?
C6FA C2FA C1FA 108.7(4) . . ?
C6IA C6FA C7FA 119.6(4) . . ?
C6IA C6FA C2FA 125.5(5) . . ?
C7FA C6FA C2FA 107.5(4) . . ?
C1IA C7FA C6FA 119.4(4) . . ?
C1IA C7FA C0FA 116.3(4) . . ?
C6FA C7FA C0FA 107.7(4) . . ?
C4EA C3DA C5JA 119.8(4) . . ?
C4EA C3DA C2JA 118.7(5) . . ?
C5JA C3DA C2JA 108.4(4) . . ?
C6EA C4GA C0EA 117.0(4) . . ?
C6EA C4GA C4EA 110.8(4) . . ?
C0EA C4GA C4EA 119.0(4) . . ?
C2JA C3FA C0EA 122.3(5) . . ?
C2JA C3FA C1EA 119.7(4) . . ?
C0EA C3FA C1EA 107.5(4) . . ?
C3FA C2JA C3DA 122.7(5) . . ?
C3FA C2JA C4JA 119.0(4) . . ?
C3DA C2JA C4JA 107.6(4) . . ?
C14 C0AA C7 117.92(13) . . ?
C14 C0AA C7AA 115.50(13) . . ?
C7 C0AA C7AA 124.66(13) . . ?
C0BA C7AA C16 119.54(13) . . ?
C0BA C7AA C0AA 115.37(13) . . ?
C16 C7AA C0AA 122.90(12) . . ?
C9 C8AA C21 118.93(13) . . ?
C9 C8AA C13 116.09(12) . . ?
C21 C8AA C13 122.94(13) . . ?
C28 C9AA C10 118.27(13) . . ?
C28 C9AA C16 120.75(13) . . ?
C10 C9AA C16 120.39(13) . . ?
C7AA C0BA C9 120.37(13) . . ?
C7AA C0BA C44 121.21(13) . . ?
C9 C0BA C44 117.26(12) . . ?
C29 C1BA C88 116.84(15) . . ?
C29 C1BA C11 119.96(13) . . ?
C88 C1BA C11 121.51(14) . . ?
C26 C7 C0AA 121.07(14) . . ?
C45 C8 C34 116.94(14) . . ?
C45 C8 C38 120.56(14) . . ?
C34 C8 C38 122.02(14) . . ?
C8AA C9 C0BA 120.24(13) . . ?
C8AA C9 C42 121.51(13) . . ?
C0BA C9 C42 117.17(13) . . ?
C64 C10 C9AA 117.39(14) . . ?
C64 C10 C15 122.46(15) . . ?
C9AA C10 C15 119.04(13) . . ?
C78 C11 C12 116.88(15) . . ?
C78 C11 C1BA 117.21(15) . . ?
C12 C11 C1BA 124.63(14) . . ?
C31 C12 C11 121.25(15) . . ?
C40 C13 C27 116.97(14) . . ?
C40 C13 C8AA 125.51(13) . . ?
C27 C13 C8AA 115.55(12) . . ?
C37 C14 C0AA 120.35(14) . . ?
C18 C15 C80 116.96(14) . . ?
C18 C15 C10 119.44(14) . . ?
C80 C15 C10 122.16(14) . . ?
C21 C16 C7AA 119.09(12) . . ?
C21 C16 C9AA 118.95(13) . . ?
C7AA C16 C9AA 121.96(13) . . ?
C28 C17 C65 116.74(16) . . ?
C28 C17 C20 118.99(15) . . ?
C65 C17 C20 123.05(14) . . ?
C33 C18 C15 118.95(14) . . ?
C33 C18 C21 120.20(13) . . ?
C15 C18 C21 120.07(13) . . ?
C32 C19 C62 115.99(14) . . ?
C32 C19 C24 120.08(14) . . ?
C62 C19 C24 121.89(13) . . ?
C91 C20 C76 116.78(17) . . ?
C91 C20 C17 119.68(15) . . ?
C76 C20 C17 122.35(15) . . ?
C16 C21 C8AA 119.99(13) . . ?
C16 C21 C18 118.86(12) . . ?
C8AA C21 C18 121.15(13) . . ?
C67 C22 C60 117.05(15) . . ?
C67 C22 C23 123.19(14) . . ?
C60 C22 C23 118.71(14) . . ?
C39 C23 C69 116.91(15) . . ?
C39 C23 C22 119.84(14) . . ?
C69 C23 C22 121.75(15) . . ?
C99 C24 C31 116.05(15) . . ?
C99 C24 C19 117.04(15) . . ?
C31 C24 C19 125.50(14) . . ?
C37 C25 C26 117.38(14) . . ?
C37 C25 C35 118.24(13) . . ?
C26 C25 C35 123.31(14) . . ?
C7 C26 C25 120.71(14) . . ?
C46 C27 C13 121.07(13) . . ?
C17 C28 C9AA 123.17(15) . . ?
C30 C29 C1BA 120.85(14) . . ?
C29 C30 C36 121.67(15) . . ?
C12 C31 C24 121.41(14) . . ?
C39 C32 C19 120.86(15) . . ?
C43 C33 C18 122.73(14) . . ?
C59 C34 C8 121.39(15) . . ?
C59 C35 C50 117.07(14) . . ?
C59 C35 C25 120.53(13) . . ?
C50 C35 C25 121.19(14) . . ?
C30 C36 C75 116.45(16) . . ?
C30 C36 C47 119.77(15) . . ?
C75 C36 C47 122.24(15) . . ?
C14 C37 C25 121.52(13) . . ?
C106 C38 C49 116.61(15) . . ?
C106 C38 C8 119.94(14) . . ?
C49 C38 C8 122.79(14) . . ?
C23 C39 C32 121.46(14) . . ?
C58 C40 C13 121.30(14) . . ?
C48 C41 C92 116.74(15) . . ?
C48 C41 C43 122.71(15) . . ?
C92 C41 C43 119.33(15) . . ?
C95 C42 C57 117.91(14) . . ?
C95 C42 C9 122.04(14) . . ?
C57 C42 C9 119.92(13) . . ?
C33 C43 C90 117.12(15) . . ?
C33 C43 C41 118.64(14) . . ?
C90 C43 C41 122.87(15) . . ?
C83 C44 C89 118.19(15) . . ?
C83 C44 C0BA 120.03(14) . . ?
C89 C44 C0BA 121.73(14) . . ?
C50 C45 C8 120.87(14) . . ?
C27 C46 C61 121.57(14) . . ?
C93 C47 C105 116.78(16) . . ?
C93 C47 C36 123.81(15) . . ?
C105 C47 C36 118.20(16) . . ?
C81 C48 C41 121.49(16) . . ?
C67 C49 C38 121.81(15) . . ?
C45 C50 C35 121.51(14) . . ?
C63 C51 C81 116.79(15) . . ?
C63 C51 C52 119.88(15) . . ?
C81 C51 C52 122.42(15) . . ?
C74 C52 C53 116.65(15) . . ?
C74 C52 C51 120.63(14) . . ?
C53 C52 C51 121.76(14) . . ?
C56 C53 C52 121.00(15) . . ?
C84 C54 C79 121.18(15) . . ?
C101 C55 C84 116.98(16) . . ?
C101 C55 C61 120.00(15) . . ?
C84 C55 C61 121.96(14) . . ?
C53 C56 C70 121.78(15) . . ?
C82 C57 C42 121.02(15) . . ?
C40 C58 C61 121.10(14) . . ?
C34 C59 C35 121.07(15) . . ?
C106 C60 C22 121.15(15) . . ?
C46 C61 C58 116.91(14) . . ?
C46 C61 C55 118.89(14) . . ?
C58 C61 C55 123.26(14) . . ?
C69 C62 C19 122.10(15) . . ?
C92 C63 C51 121.35(16) . . ?
C65 C64 C10 121.84(16) . . ?
C64 C65 C17 120.94(15) . . ?
C74 C66 C70 121.34(15) . . ?
C49 C67 C22 120.92(15) . . ?
C83 C68 C72 121.64(17) . . ?
C62 C69 C23 120.48(16) . . ?
C66 C70 C56 116.34(16) . . ?
C66 C70 C86 120.21(15) . . ?
C56 C70 C86 122.18(15) . . ?
C104 C71 C97 115.63(17) . . ?
C104 C71 C73 120.31(16) . . ?
C97 C71 C73 122.76(16) . . ?
C68 C72 C98 116.79(16) . . ?
C68 C72 C130 122.97(18) . . ?
C98 C72 C130 120.23(18) . . ?
C85 C73 C107 116.34(17) . . ?
C85 C73 C71 120.08(15) . . ?
C107 C73 C71 122.36(16) . . ?
C66 C74 C52 121.84(15) . . ?
C88 C75 C36 120.81(15) . . ?
C107 C76 C20 121.31(16) . . ?
C120 C77 C103 116.26(16) . . ?
C120 C77 C79 119.90(16) . . ?
C103 C77 C79 123.06(16) . . ?
C99 C78 C11 122.01(16) . . ?
C54 C79 C110 116.93(16) . . ?
C54 C79 C77 120.77(15) . . ?
C110 C79 C77 121.48(16) . . ?
C90 C80 C15 122.05(15) . . ?
C48 C81 C51 121.19(16) . . ?
C57 C82 C94 121.50(16) . . ?
C44 C83 C68 121.14(16) . . ?
C54 C84 C55 121.52(16) . . ?
C91 C85 C73 121.62(16) . . ?
C117 C86 C96 116.61(18) . . ?
C117 C86 C70 122.83(16) . . ?
C96 C86 C70 119.26(15) . . ?
C94 C87 C95 121.56(15) . . ?
C75 C88 C1BA 121.27(15) . . ?
C44 C89 C98 120.58(16) . . ?
C80 C90 C43 120.84(16) . . ?
C85 C91 C20 121.27(16) . . ?
C63 C92 C41 121.39(15) . . ?
C103 C93 C47 121.49(16) . . ?
C87 C94 C82 117.13(15) . . ?
C87 C94 C132 123.07(16) . . ?
C82 C94 C132 119.76(17) . . ?
C42 C95 C87 120.88(15) . . ?
C113 C96 C86 121.56(17) . . ?
C118 C97 C71 121.66(17) . . ?
C89 C98 C72 121.65(17) . . ?
C78 C99 C24 121.75(17) . . ?
C116 C100 C122 115.5(2) . . ?
C116 C100 C108 120.25(19) . . ?
C122 C100 C108 123.00(18) . . ?
C110 C101 C55 120.60(16) . . ?
C118 C102 C111 115.65(17) . . ?
C118 C102 C112 122.83(17) . . ?
C111 C102 C112 120.48(16) . . ?
C93 C103 C77 121.78(17) . . ?
C111 C104 C71 122.33(17) . . ?
C120 C105 C47 121.44(18) . . ?
C60 C106 C38 121.90(15) . . ?
C76 C107 C73 121.57(17) . . ?
C126 C108 C127 115.5(2) . . ?
C126 C108 C100 121.8(2) . . ?
C127 C108 C100 121.67(17) . . ?
C124 C109 C113 116.34(18) . . ?
C124 C109 C119 123.41(18) . . ?
C113 C109 C119 118.95(17) . . ?
C101 C110 C79 121.69(16) . . ?
C104 C111 C102 121.62(16) . . ?
C121 C112 C129 116.04(18) . . ?
C121 C112 C102 119.72(16) . . ?
C129 C112 C102 123.17(18) . . ?
C96 C113 C109 121.56(18) . . ?
C125 C114 C119 121.54(19) . . ?
C134 C115 C125 114.64(19) . . ?
C134 C115 C123 122.77(19) . . ?
C125 C115 C123 121.58(19) . . ?
C121 C116 C100 122.50(19) . . ?
C86 C117 C124 121.57(18) . . ?
C97 C118 C102 121.87(17) . . ?
C133 C119 C114 114.90(19) . . ?
C133 C119 C109 123.42(19) . . ?
C114 C119 C109 120.64(18) . . ?
C105 C120 C77 121.77(18) . . ?
C116 C121 C112 121.47(17) . . ?
C129 C122 C100 121.80(19) . . ?
C131 C123 C128 114.9(2) . . ?
C131 C123 C115 122.19(19) . . ?
C128 C123 C115 121.82(17) . . ?
C117 C124 C109 121.23(18) . . ?
C114 C125 C115 122.3(2) . . ?
C128 C126 C108 122.2(2) . . ?
C131 C127 C108 121.40(19) . . ?
C126 C128 C123 121.88(18) . . ?
C122 C129 C112 121.7(2) . . ?
C5Z C130 C72 108.76(19) . . ?
C5Z C130 C6Z 110.1(2) . . ?
C72 C130 C6Z 110.1(2) . . ?
C5Z C130 C4Z 110.4(2) . . ?
C72 C130 C4Z 111.88(19) . . ?
C6Z C130 C4Z 105.6(2) . . ?
C127 C131 C123 122.6(2) . . ?
C3Z C132 C1Z 109.1(2) . . ?
C3Z C132 C2Z 109.7(2) . . ?
C1Z C132 C2Z 107.4(3) . . ?
C3Z C132 C94 112.62(19) . . ?
C1Z C132 C94 109.45(19) . . ?
C2Z C132 C94 108.45(18) . . ?
C134 C133 C119 122.3(2) . . ?
C133 C134 C115 122.0(2) . . ?
C145 C141 C147 120.21(18) . 3_656 ?
C145 C141 C143 120.58(18) . . ?
C147 C141 C143 106.99(18) 3_656 . ?
C144 C142 C146 120.36(17) . . ?
C144 C142 C149 120.08(19) . . ?
C146 C142 C149 107.81(18) . . ?
C146 C143 C154 119.6(2) . 3_656 ?
C146 C143 C141 119.44(19) . . ?
C154 C143 C141 108.59(17) 3_656 . ?
C142 C144 C145 120.25(19) . . ?
C142 C144 C148 119.60(18) . 3_656 ?
C145 C144 C148 107.75(16) . 3_656 ?
C141 C145 C152 119.94(18) . . ?
C141 C145 C144 119.51(17) . . ?
C152 C145 C144 109.23(19) . . ?
C143 C146 C163 119.3(2) . . ?
C143 C146 C142 119.84(18) . . ?
C163 C146 C142 109.24(18) . . ?
C156 C147 C141 119.19(19) . 3_656 ?
C156 C147 C150 120.73(19) . . ?
C141 C147 C150 108.48(18) 3_656 . ?
C158 C148 C164 121.8(2) 3_656 . ?
C158 C148 C144 119.07(17) 3_656 3_656 ?
C164 C148 C144 106.90(19) . 3_656 ?
C165 C149 C142 119.84(18) . . ?
C165 C149 C155 121.0(2) . . ?
C142 C149 C155 107.25(19) . . ?
C159 C150 C154 120.8(2) . . ?
C159 C150 C147 119.24(19) . . ?
C154 C150 C147 107.83(19) . . ?
C152 C151 C156 120.89(19) . 3_656 ?
C152 C151 C161 118.9(2) . 3_656 ?
C156 C151 C161 108.35(19) 3_656 3_656 ?
C151 C152 C145 119.7(2) . . ?
C151 C152 C164 121.5(2) . 3_656 ?
C145 C152 C164 107.00(18) . 3_656 ?
C161 C153 C169 120.0(2) . . ?
C161 C153 C166 120.1(2) . . ?
C169 C153 C166 108.13(19) . . ?
C168 C154 C150 118.5(2) . . ?
C168 C154 C143 121.18(19) . 3_656 ?
C150 C154 C143 108.12(19) . 3_656 ?
C167 C155 C163 121.1(2) . . ?
C167 C155 C149 118.7(2) . . ?
C163 C155 C149 107.73(18) . . ?
C147 C156 C151 120.08(19) . 3_656 ?
C147 C156 C160 119.7(2) . . ?
C151 C156 C160 108.24(19) 3_656 . ?
C160 C157 C159 121.7(2) . . ?
C160 C157 C165 118.8(2) . . ?
C159 C157 C165 107.06(19) . . ?
C148 C158 C165 120.8(2) 3_656 . ?
C148 C158 C170 118.84(18) 3_656 . ?
C165 C158 C170 108.49(19) . . ?
C150 C159 C170 120.2(2) . . ?
C150 C159 C157 119.3(2) . . ?
C170 C159 C157 108.8(2) . . ?
C157 C160 C167 122.0(2) . . ?
C157 C160 C156 119.33(19) . . ?
C167 C160 C156 106.90(19) . . ?
C153 C161 C167 120.7(2) . . ?
C153 C161 C151 119.36(19) . 3_656 ?
C167 C161 C151 107.7(2) . 3_656 ?
C170 C162 C168 120.4(2) . . ?
C170 C162 C166 120.0(2) . 3_656 ?
C168 C162 C166 107.59(19) . 3_656 ?
C169 C163 C146 121.61(19) . . ?
C169 C163 C155 118.4(2) . . ?
C146 C163 C155 107.97(19) . . ?
C166 C164 C148 119.5(2) . . ?
C166 C164 C152 119.3(2) . 3_656 ?
C148 C164 C152 109.1(2) . 3_656 ?
C149 C165 C158 120.63(19) . . ?
C149 C165 C157 120.2(2) . . ?
C158 C165 C157 107.70(18) . . ?
C164 C166 C153 120.8(2) . . ?
C164 C166 C162 120.3(2) . 3_656 ?
C153 C166 C162 106.84(19) . 3_656 ?
C155 C167 C161 119.8(2) . . ?
C155 C167 C160 119.3(2) . . ?
C161 C167 C160 108.8(2) . . ?
C154 C168 C169 119.0(2) . 3_656 ?
C154 C168 C162 119.9(2) . . ?
C169 C168 C162 109.0(2) 3_656 . ?
C163 C169 C168 119.3(2) . 3_656 ?
C163 C169 C153 119.9(2) . . ?
C168 C169 C153 108.5(2) 3_656 . ?
C162 C170 C159 120.2(2) . . ?
C162 C170 C158 119.62(19) . . ?
C159 C170 C158 107.97(19) . . ?
C1E C6E C5E 117.7(2) . . ?
C1E C6E C7E 121.3(2) . . ?
C5E C6E C7E 121.0(2) . . ?
C6E C1E C2E 121.1(2) . . ?
C4E C5E C6E 121.9(3) . . ?
C1E C2E C3E 119.3(3) . . ?
C3E C4E C5E 121.2(3) . . ?
C4E C3E C2E 118.8(3) . . ?
C3D C4D C5D 119.3(2) . . ?
C6D C5D C4D 120.0(2) . . ?
C2D C3D C4D 120.4(2) . . ?
C1D C6D C5D 116.9(2) . . ?
C1D C6D C7D 121.9(3) . . ?
C5D C6D C7D 121.2(3) . . ?
C2D C1D C6D 122.2(2) . . ?
C3D C2D C1D 121.2(3) . . ?
C2J C1J C6J 123.7(2) . . ?
C6J C5J C4J 120.6(2) . . ?
C4J C3J C2J 120.2(2) . . ?
C5J C6J C1J 117.0(2) . . ?
C5J C6J C7J 120.5(3) . . ?
C1J C6J C7J 122.3(3) . . ?
C3J C4J C5J 120.3(2) . . ?
C1J C2J C3J 118.1(2) . . ?
C4F C5F C6F 118.7(5) . . ?
C7F C6F C5F 118.7(7) . . ?
C7F C6F C1F 128.9(8) . . ?
C5F C6F C1F 112.4(5) . . ?
C2F C1F C6F 121.7(7) . . ?
C1F C2F C3F 124.8(6) . . ?
C2F C3F C4F 118.1(5) . . ?
C3F C4F C5F 124.0(6) . . ?
C6K C5K C4K 127.0(5) . . ?
C5K C6K C1K 113.8(5) . . ?
C5K C6K C7K 131.2(5) . . ?
C1K C6K C7K 114.9(5) . . ?
C2K C1K C6K 120.9(5) . . ?
C3K C2K C1K 120.2(4) . . ?
C4K C3K C2K 120.7(5) . . ?
C3K C4K C5K 116.9(5) . . ?
C3H C4H C5H 120.0 . . ?
C4H C3H C2H 120.0 . . ?
C1H C2H C3H 120.0 . . ?
C2H C1H C6H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
C5H C6H C7H 120.4(2) . . ?
C1H C6H C7H 119.5(2) . . ?
C6H C5H C4H 120.0 . . ?
C1G C6G C5G 120.0 . . ?
C1G C6G C7G 117.1(3) . . ?
C5G C6G C7G 122.9(3) . . ?
C2G C1G C6G 120.0 . . ?
C3G C2G C1G 120.0 . . ?
C2G C3G C4G 120.0 . . ?
C3G C4G C5G 120.0 . . ?
C4G C5G C6G 120.0 . . ?
C3N C2N C1N 116.9(6) . . ?
C2N C3N C4N 123.0(7) . . ?
C5N C4N C3N 117.9(8) . . ?
C4N C5N C6N 121.5(8) . . ?
C1N C6N C5N 123.5(5) . . ?
C6N C1N C2N 116.5(5) . . ?
C6N C1N C7N 122.1(5) . . ?
C2N C1N C7N 121.2(5) . . ?
C4M C5M C6M 122.0(9) . . ?
C5M C6M C1M 116.7(7) . . ?
C2M C1M C6M 111.2(6) . . ?
C2M C1M C7M 126.5(7) . . ?
C6M C1M C7M 122.3(7) . . ?
C3M C2M C1M 123.7(6) . . ?
C4M C3M C2M 121.0(7) . . ?
C5M C4M C3M 125.1(9) . . ?
C3AA C2L C8GA 124.1(7) . . ?
C3AA C2L C1L 104.8(5) . . ?
C8GA C2L C1L 19.3(5) . . ?
C3AA C2L C3L 15.3(5) . . ?
C8GA C2L C3L 139.3(5) . . ?
C1L C2L C3L 120.0 . . ?
C3AA C2L C8CA 19.7(5) . . ?
C8GA C2L C8CA 104.5(5) . . ?
C1L C2L C8CA 85.2(2) . . ?
C3L C2L C8CA 34.9(2) . . ?
C8GA C1L C2GA 164.2(9) . . ?
C8GA C1L C2L 23.7(6) . . ?
C2GA C1L C2L 167.0(6) . . ?
C8GA C1L C6L 143.6(6) . . ?
C2GA C1L C6L 50.6(6) . . ?
C2L C1L C6L 120.0 . . ?
C8GA C1L C7L 97.1(7) . . ?
C2GA C1L C7L 70.6(6) . . ?
C2L C1L C7L 120.6(3) . . ?
C6L C1L C7L 119.0(3) . . ?
C8GA C1L C3AA 46.1(6) . . ?
C2GA C1L C3AA 146.8(7) . . ?
C2L C1L C3AA 22.5(2) . . ?
C6L C1L C3AA 97.5(2) . . ?
C7L C1L C3AA 142.6(4) . . ?
C8GA C1L C8FA 149.6(7) . . ?
C2GA C1L C8FA 43.7(5) . . ?
C2L C1L C8FA 126.1(3) . . ?
C6L C1L C8FA 7.8(3) . . ?
C7L C1L C8FA 113.3(4) . . ?
C3AA C1L C8FA 103.8(4) . . ?
C2GA C6L C0DA 148.5(5) . . ?
C2GA C6L C5L 150.5(4) . . ?
C0DA C6L C5L 2.0(3) . . ?
C2GA C6L C1L 31.5(4) . . ?
C0DA C6L C1L 118.0(3) . . ?
C5L C6L C1L 120.0 . . ?
C2GA C6L C8GA 43.0(4) . . ?
C0DA C6L C8GA 106.3(4) . . ?
C5L C6L C8GA 108.3(2) . . ?
C1L C6L C8GA 11.7(2) . . ?
C8CA C5L C6L 100.0(3) . . ?
C8CA C5L C4L 20.4(3) . . ?
C6L C5L C4L 120.0 . . ?
C8CA C5L C8FA 114.1(4) . . ?
C6L C5L C8FA 14.8(3) . . ?
C4L C5L C8FA 133.5(3) . . ?
C0DA C4L C3L 116.8(3) . . ?
C0DA C4L C5L 3.2(3) . . ?
C3L C4L C5L 120.0 . . ?
C0DA C4L C3AA 92.4(4) . . ?
C3L C4L C3AA 24.5(2) . . ?
C5L C4L C3AA 95.5(2) . . ?
C3AA C3L C8CA 88.1(6) . . ?
C3AA C3L C4L 106.8(5) . . ?
C8CA C3L C4L 19.2(4) . . ?
C3AA C3L C2L 13.3(5) . . ?
C8CA C3L C2L 101.4(4) . . ?
C4L C3L C2L 120.0 . . ?
C2GA C7L C1L 30.9(3) . . ?
C2GA C7L C8GA 55.0(4) . . ?
C1L C7L C8GA 24.3(3) . . ?
C3JA C0KA C8JA 119.3(6) . . ?
C3IA C0IA C7JA 120.7(6) . . ?
C0KA C3JA C9HA 124.2(8) . . ?
C0KA C3JA C3IA 117.2(6) . . ?
C9HA C3JA C3IA 117.7(7) . . ?
C8JA C7JA C0IA 117.7(6) . . ?
C0IA C3IA C3JA 122.9(6) . . ?
C8CA C0DA C6L 105.1(5) . . ?
C8CA C0DA C4L 20.5(3) . . ?
C6L C0DA C4L 125.1(5) . . ?
C8CA C0DA C8FA 119.6(5) . . ?
C6L C0DA C8FA 15.3(3) . . ?
C4L C0DA C8FA 139.1(5) . . ?
C6GA C5HA C2HA 120.7(5) . . ?
C6GA C5HA C3GA 116.9(5) . . ?
C2HA C5HA C3GA 107.6(4) . . ?
C3DA C4EA C4GA 120.5(5) . . ?
C3DA C4EA C1JA 120.5(4) . . ?
C4GA C4EA C1JA 105.5(4) . . ?
C2FA C4JA C6JA 121.8(6) . . ?
C2FA C4JA C2JA 121.5(4) . . ?
C6JA C4JA C2JA 107.6(4) . . ?
C5KA C4KA C3EA 121.9(4) . . ?
C5KA C4KA C3KA 119.7(4) . . ?
C3EA C4KA C3KA 107.7(4) . . ?
C6HA C3HA C7EA 120.9(5) . . ?
C6HA C3HA C0HA 120.7(5) . . ?
C7EA C3HA C0HA 105.5(4) . . ?
C6EA C0GA C7HA 120.5(4) . . ?
C6EA C0GA C0HA 115.6(4) . . ?
C7HA C0GA C0HA 108.9(4) . . ?
C8HA C7EA C7HA 119.4(4) . . ?
C8HA C7EA C3HA 119.7(5) . . ?
C7HA C7EA C3HA 111.0(4) . . ?
C2EA C7HA C7EA 119.4(4) . . ?
C2EA C7HA C0GA 119.1(4) . . ?
C7EA C7HA C0GA 108.0(4) . . ?
C4FA C2IA C6EA 119.1(4) . . ?
C4FA C2IA C1JA 118.4(4) . . ?
C6EA C2IA C1JA 106.5(4) . . ?
C2EA C4FA C2IA 120.3(4) . . ?
C2EA C4FA C7IA 106.9(4) . . ?
C2IA C4FA C7IA 119.5(4) . . ?
C7CA C5EA C2EA 116.7(6) . . ?
C7CA C5EA C8IA 122.4(6) . . ?
C2EA C5EA C8IA 108.2(4) . . ?
C8EA C9DA C9CA 119.0(4) . . ?
C8EA C9DA C7CA 117.5(6) . . ?
C9CA C9DA C7CA 108.1(5) . . ?
C8IA C9IA C3KA 118.5(4) . . ?
C8IA C9IA C8EA 118.4(5) . . ?
C3KA C9IA C8EA 108.3(4) . . ?
C9DA C8EA C3EA 120.2(4) . . ?
C9DA C8EA C9IA 119.7(5) . . ?
C3EA C8EA C9IA 107.6(4) . . ?
C6JA C1DA C6IA 112.8(5) . . ?
C6JA C1DA C6 125.6(6) . . ?
C6IA C1DA C6 109.0(4) . . ?
C1DA C6JA C4JA 123.6(6) . . ?
C1DA C6JA C5JA 110.9(5) . . ?
C4JA C6JA C5JA 108.9(5) . . ?
C2AA C1JA C4EA 119.9(4) . . ?
C2AA C1JA C2IA 122.1(4) . . ?
C4EA C1JA C2IA 109.0(4) . . ?
C1JA C2AA C1AA 120.4(4) . . ?
C1JA C2AA C4AA 120.2(4) . . ?
C1AA C2AA C4AA 108.7(4) . . ?
C2KA C3KA C9IA 121.4(5) . . ?
C2KA C3KA C4KA 120.1(4) . . ?
C9IA C3KA C4KA 107.2(4) . . ?
C1KA C6 C1DA 118.9(6) . . ?
C1KA C6 C5KA 121.9(5) . . ?
C1DA C6 C5KA 106.7(4) . . ?
C5JA C1AA C2AA 119.0(4) . . ?
C5JA C1AA C1KA 120.9(6) . . ?
C2AA C1AA C1KA 107.7(4) . . ?
C1AA C5JA C6JA 121.0(6) . . ?
C1AA C5JA C3DA 120.3(4) . . ?
C6JA C5JA C3DA 107.1(4) . . ?
C1L C8GA C2L 137.0(10) . . ?
C1L C8GA C3AA 112.2(7) . . ?
C2L C8GA C3AA 24.9(4) . . ?
C1L C8GA C2GA 8.2(5) . . ?
C2L C8GA C2GA 143.8(7) . . ?
C3AA C8GA C2GA 119.2(5) . . ?
C1L C8GA C7L 58.6(6) . . ?
C2L C8GA C7L 163.7(7) . . ?
C3AA C8GA C7L 168.6(6) . . ?
C2GA C8GA C7L 52.2(4) . . ?
C1L C8GA C6L 24.7(4) . . ?
C2L C8GA C6L 112.4(6) . . ?
C3AA C8GA C6L 87.5(4) . . ?
C2GA C8GA C6L 32.1(3) . . ?
C7L C8GA C6L 83.1(4) . . ?
C2L C3AA C3L 151.4(10) . . ?
C2L C3AA C8GA 31.0(5) . . ?
C3L C3AA C8GA 176.6(9) . . ?
C2L C3AA C8CA 150.9(7) . . ?
C3L C3AA C8CA 57.7(6) . . ?
C8GA C3AA C8CA 119.8(5) . . ?
C2L C3AA C1L 52.7(5) . . ?
C3L C3AA C1L 155.6(7) . . ?
C8GA C3AA C1L 21.7(3) . . ?
C8CA C3AA C1L 98.2(4) . . ?
C2L C3AA C4L 159.5(7) . . ?
C3L C3AA C4L 48.7(4) . . ?
C8GA C3AA C4L 128.6(5) . . ?
C8CA C3AA C4L 9.6(3) . . ?
C1L C3AA C4L 106.9(3) . . ?
C2GA C8FA C0DA 120.5(5) . . ?
C2GA C8FA C5L 122.9(5) . . ?
C0DA C8FA C5L 2.4(3) . . ?
C2GA C8FA C1L 23.4(3) . . ?
C0DA C8FA C1L 97.0(4) . . ?
C5L C8FA C1L 99.4(4) . . ?
C2GA C8FA C9JA 132.0(8) . . ?
C0DA C8FA C9JA 103.5(7) . . ?
C5L C8FA C9JA 101.2(7) . . ?
C1L C8FA C9JA 151.1(7) . . ?
C3L C8CA C0DA 153.7(6) . . ?
C3L C8CA C5L 156.6(7) . . ?
C0DA C8CA C5L 3.1(4) . . ?
C3L C8CA C3AA 34.2(4) . . ?
C0DA C8CA C3AA 120.7(6) . . ?
C5L C8CA C3AA 123.8(5) . . ?
C3L C8CA C2L 43.7(2) . . ?
C0DA C8CA C2L 111.3(4) . . ?
C5L C8CA C2L 114.4(4) . . ?
C3AA C8CA C2L 9.5(3) . . ?
C1L C2GA C6L 98.0(7) . . ?
C1L C2GA C8FA 112.9(7) . . ?
C6L C2GA C8FA 15.7(4) . . ?
C1L C2GA C7L 78.5(6) . . ?
C6L C2GA C7L 162.4(8) . . ?
C8FA C2GA C7L 163.5(7) . . ?
C1L C2GA C8GA 7.6(5) . . ?
C6L C2GA C8GA 104.9(5) . . ?
C8FA C2GA C8GA 119.6(5) . . ?
C7L C2GA C8GA 72.7(5) . . ?
C5EA C7CA C8HA 130.6(8) . . ?
C5EA C7CA C9DA 119.7(8) . . ?
C8HA C7CA C9DA 103.2(7) . . ?
C7GA C0HA C0GA 126.5(6) . . ?
C7GA C0HA C3HA 120.1(6) . . ?
C0GA C0HA C3HA 106.3(4) . . ?
C3KA C2KA C4AA 123.1(5) . . ?
C3KA C2KA C1KA 119.5(5) . . ?
C4AA C2KA C1KA 108.0(4) . . ?
C6 C1KA C2KA 120.8(5) . . ?
C6 C1KA C1AA 122.5(5) . . ?
C2KA C1KA C1AA 107.2(4) . . ?
C7JA C8JA C0KA 121.4(6) . . ?
C6AA C5AA C5FA 122.2(6) . . ?
C5AA C6AA C0JA 115.8(6) . . ?
C9EA C5FA C5AA 110.7(6) . . ?
C5FA C9EA C4IA 102.8(6) . . ?
C0JA C4IA C2LA 132.4(8) . . ?
C0JA C4IA C9EA 114.5(6) . . ?
C2LA C4IA C9EA 108.6(7) . . ?
C4IA C0JA C6AA 122.6(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C9A 1.339(4) . ?
C1A C2A 1.429(4) . ?
C1A C5A 1.489(4) . ?
C2A C12A 1.327(4) . ?
C2A C4CA 1.498(4) . ?
C4CA C5CA 1.316(5) . ?
C4CA C3CA 1.499(5) . ?
C3CA C2CA 1.327(5) . ?
C3CA C5A 1.476(5) . ?
C5A C6A 1.346(5) . ?
C6A C7A 1.422(5) . ?
C6A C20A 1.501(5) . ?
C7A C8A 1.316(5) . ?
C7A C22A 1.474(5) . ?
C8A C9A 1.465(5) . ?
C8A C25A 1.515(5) . ?
C9A C10A 1.482(4) . ?
C10A C11A 1.332(4) . ?
C10A C26A 1.457(4) . ?
C11A C12A 1.470(4) . ?
C11A C2BA 1.498(4) . ?
C12A C13A 1.496(4) . ?
C13A C14A 1.307(5) . ?
C13A C3BA 1.487(4) . ?
C14A C5CA 1.393(5) . ?
C14A C33A 1.523(5) . ?
C5CA C6CA 1.504(5) . ?
C6CA C8DA 1.318(5) . ?
C6CA C34A 1.419(5) . ?
C8DA C37A 1.455(5) . ?
C8DA C2CA 1.481(5) . ?
C2CA C19A 1.451(6) . ?
C19A C20A 1.360(6) . ?
C19A C38A 1.525(5) . ?
C20A C21A 1.467(5) . ?
C21A C4 1.287(5) . ?
C21A C22A 1.489(5) . ?
C22A C2DA 1.325(6) . ?
C2DA C7DA 1.444(6) . ?
C2DA C4DA 1.491(5) . ?
C7DA C25A 1.332(5) . ?
C7DA C6DA 1.453(5) . ?
C25A C26A 1.496(5) . ?
C26A C27A 1.341(4) . ?
C27A C5BA 1.399(5) . ?
C27A C45A 1.452(5) . ?
C5BA C2BA 1.284(5) . ?
C5BA C0CA 1.498(5) . ?
C2BA C3BA 1.502(4) . ?
C3BA C4BA 1.321(4) . ?
C9BA C0CA 1.335(5) . ?
C9BA C4BA 1.444(5) . ?
C9BA C8BA 1.520(4) . ?
C8BA C7BA 1.328(4) . ?
C8BA C50A 1.442(5) . ?
C50A C51A 1.318(6) . ?
C50A C32A 1.553(6) . ?
C32A C33A 1.346(6) . ?
C32A C4BA 1.454(5) . ?
C33A C34A 1.440(6) . ?
C34A C35A 1.304(6) . ?
C35A C36A 1.488(5) . ?
C35A C51A 1.497(5) . ?
C36A C37A 1.325(5) . ?
C36A C53A 1.489(5) . ?
C37A C38A 1.403(5) . ?
C38A C5 1.316(5) . ?
C5 C1 1.472(4) . ?
C5 C4 1.540(5) . ?
C4 C3 1.497(4) . ?
C3 C4DA 1.342(5) . ?
C3 C2 1.477(4) . ?
C2 C56A 1.336(4) . ?
C2 C1 1.491(5) . ?
C1 C53A 1.362(4) . ?
C4DA C5DA 1.413(5) . ?
C5DA C57A 1.304(5) . ?
C5DA C6DA 1.497(5) . ?
C6DA C45A 1.369(5) . ?
C45A C1CA 1.458(5) . ?
C1CA C6BA 1.335(4) . ?
C1CA C0CA 1.449(5) . ?
C51A C52A 1.451(5) . ?
C52A C60A 1.322(4) . ?
C52A C53A 1.473(4) . ?
C56A C60A 1.454(4) . ?
C56A C57A 1.502(5) . ?
C57A C6BA 1.516(5) . ?
C6BA C7BA 1.474(4) . ?
C7BA C60A 1.482(4) . ?
C9CA C4HA 1.297(7) . ?
C9CA C1HA 1.458(7) . ?
C9CA C9DA 1.485(7) . ?
C4HA C9GA 1.475(6) . ?
C4HA C6GA 1.480(7) . ?
C9GA C3EA 1.357(6) . ?
C9GA C9FA 1.451(6) . ?
C3EA C4KA 1.451(6) . ?
C3EA C8EA 1.458(6) . ?
C9FA C5IA 1.309(6) . ?
C9FA C1IA 1.484(6) . ?
C6GA C5HA 1.235(8) . ?
C6GA C1IA 1.476(7) . ?
C1IA C7FA 1.344(7) . ?
C4AA C7IA 1.397(7) . ?
C4AA C2AA 1.492(6) . ?
C4AA C2KA 1.492(7) . ?
C6IA C6FA 1.339(8) . ?
C6IA C1DA 1.464(8) . ?
C6IA C5IA 1.495(6) . ?
C7IA C8IA 1.417(7) . ?
C7IA C4FA 1.443(6) . ?
C8IA C9IA 1.339(8) . ?
C8IA C5EA 1.443(7) . ?
C2EA C7HA 1.420(7) . ?
C2EA C4FA 1.423(7) . ?
C2EA C5EA 1.427(7) . ?
C8HA C7EA 1.426(8) . ?
C8HA C1HA 1.473(8) . ?
C8HA C7CA 1.472(12) . ?
C1HA C2HA 1.262(8) . ?
C2HA C5HA 1.499(7) . ?
C2HA C6HA 1.524(7) . ?
C6HA C3HA 1.182(8) . ?
C6HA C1GA 1.522(7) . ?
C5KA C4KA 1.228(7) . ?
C5KA C5IA 1.469(6) . ?
C5KA C6 1.505(7) . ?
C5GA C1GA 1.207(7) . ?
C5GA C1EA 1.455(6) . ?
C5GA C7GA 1.505(7) . ?
C1EA C1FA 1.229(7) . ?
C1EA C3FA 1.457(7) . ?
C3GA C0FA 1.272(7) . ?
C3GA C1GA 1.491(7) . ?
C3GA C5HA 1.529(7) . ?
C6EA C0GA 1.371(7) . ?
C6EA C4GA 1.410(6) . ?
C6EA C2IA 1.462(6) . ?
C0EA C7GA 1.415(7) . ?
C0EA C4GA 1.431(7) . ?
C0EA C3FA 1.456(7) . ?
C7GA C0HA 1.147(7) . ?
C0FA C1FA 1.478(6) . ?
C0FA C7FA 1.497(6) . ?
C1FA C2FA 1.489(6) . ?
C2FA C4JA 1.186(8) . ?
C2FA C6FA 1.488(7) . ?
C6FA C7FA 1.483(7) . ?
C3DA C4EA 1.347(7) . ?
C3DA C5JA 1.459(7) . ?
C3DA C2JA 1.460(6) . ?
C4GA C4EA 1.453(6) . ?
C3FA C2JA 1.265(7) . ?
C2JA C4JA 1.463(7) . ?
C0AA C14 1.394(2) . ?
C0AA C7 1.395(2) . ?
C0AA C7AA 1.493(2) . ?
C7AA C0BA 1.3892(19) . ?
C7AA C16 1.427(2) . ?
C8AA C9 1.402(2) . ?
C8AA C21 1.419(2) . ?
C8AA C13 1.484(2) . ?
C9AA C28 1.403(2) . ?
C9AA C10 1.416(2) . ?
C9AA C16 1.4573(19) . ?
C0BA C9 1.409(2) . ?
C0BA C44 1.506(2) . ?
C1BA C29 1.394(2) . ?
C1BA C88 1.400(2) . ?
C1BA C11 1.483(2) . ?
C7 C26 1.381(2) . ?
C8 C45 1.397(2) . ?
C8 C34 1.399(2) . ?
C8 C38 1.482(2) . ?
C9 C42 1.494(2) . ?
C10 C64 1.408(2) . ?
C10 C15 1.445(2) . ?
C11 C78 1.387(2) . ?
C11 C12 1.391(2) . ?
C12 C31 1.389(2) . ?
C13 C40 1.394(2) . ?
C13 C27 1.404(2) . ?
C14 C37 1.381(2) . ?
C15 C18 1.412(2) . ?
C15 C80 1.420(2) . ?
C16 C21 1.414(2) . ?
C17 C28 1.379(2) . ?
C17 C65 1.413(2) . ?
C17 C20 1.480(3) . ?
C18 C33 1.404(2) . ?
C18 C21 1.463(2) . ?
C19 C32 1.404(2) . ?
C19 C62 1.404(2) . ?
C19 C24 1.467(2) . ?
C20 C91 1.396(2) . ?
C20 C76 1.401(3) . ?
C22 C67 1.394(2) . ?
C22 C60 1.400(2) . ?
C22 C23 1.487(2) . ?
C23 C39 1.384(2) . ?
C23 C69 1.411(2) . ?
C24 C99 1.400(2) . ?
C24 C31 1.402(2) . ?
C25 C37 1.396(2) . ?
C25 C26 1.398(2) . ?
C25 C35 1.483(2) . ?
C27 C46 1.376(2) . ?
C29 C30 1.377(2) . ?
C30 C36 1.393(2) . ?
C32 C39 1.387(2) . ?
C33 C43 1.389(2) . ?
C34 C59 1.385(2) . ?
C35 C59 1.387(2) . ?
C35 C50 1.399(2) . ?
C36 C75 1.409(2) . ?
C36 C47 1.481(2) . ?
C38 C106 1.389(2) . ?
C38 C49 1.396(2) . ?
C40 C58 1.380(2) . ?
C41 C48 1.389(2) . ?
C41 C92 1.404(2) . ?
C41 C43 1.484(2) . ?
C42 C95 1.382(2) . ?
C42 C57 1.392(2) . ?
C43 C90 1.404(2) . ?
C44 C83 1.382(2) . ?
C44 C89 1.385(2) . ?
C45 C50 1.381(2) . ?
C46 C61 1.392(2) . ?
C47 C93 1.390(2) . ?
C47 C105 1.400(3) . ?
C48 C81 1.382(2) . ?
C49 C67 1.384(2) . ?
C51 C63 1.397(2) . ?
C51 C81 1.399(2) . ?
C51 C52 1.491(2) . ?
C52 C74 1.388(2) . ?
C52 C53 1.408(2) . ?
C53 C56 1.369(2) . ?
C54 C84 1.380(2) . ?
C54 C79 1.388(2) . ?
C55 C101 1.396(2) . ?
C55 C84 1.399(2) . ?
C55 C61 1.484(2) . ?
C56 C70 1.406(2) . ?
C57 C82 1.369(2) . ?
C58 C61 1.404(2) . ?
C60 C106 1.377(2) . ?
C62 C69 1.367(2) . ?
C63 C92 1.374(2) . ?
C64 C65 1.361(3) . ?
C66 C74 1.378(2) . ?
C66 C70 1.393(2) . ?
C68 C83 1.383(2) . ?
C68 C72 1.390(3) . ?
C70 C86 1.479(3) . ?
C71 C104 1.399(2) . ?
C71 C97 1.411(3) . ?
C71 C73 1.474(3) . ?
C72 C98 1.396(3) . ?
C72 C130 1.529(3) . ?
C73 C85 1.398(2) . ?
C73 C107 1.403(2) . ?
C75 C88 1.374(3) . ?
C76 C107 1.373(3) . ?
C77 C120 1.393(3) . ?
C77 C103 1.406(2) . ?
C77 C79 1.485(2) . ?
C78 C99 1.369(3) . ?
C79 C110 1.397(2) . ?
C80 C90 1.366(3) . ?
C82 C94 1.398(2) . ?
C85 C91 1.377(3) . ?
C86 C117 1.384(3) . ?
C86 C96 1.394(2) . ?
C87 C94 1.383(3) . ?
C87 C95 1.384(2) . ?
C89 C98 1.390(2) . ?
C93 C103 1.372(3) . ?
C94 C132 1.529(2) . ?
C96 C113 1.374(3) . ?
C97 C118 1.373(3) . ?
C100 C116 1.396(3) . ?
C100 C122 1.401(3) . ?
C100 C108 1.484(3) . ?
C101 C110 1.386(3) . ?
C102 C118 1.406(3) . ?
C102 C111 1.411(3) . ?
C102 C112 1.475(3) . ?
C104 C111 1.368(3) . ?
C105 C120 1.375(3) . ?
C108 C126 1.393(3) . ?
C108 C127 1.398(3) . ?
C109 C124 1.395(3) . ?
C109 C113 1.397(3) . ?
C109 C119 1.471(3) . ?
C112 C121 1.390(3) . ?
C112 C129 1.407(3) . ?
C114 C125 1.371(3) . ?
C114 C119 1.407(3) . ?
C115 C134 1.399(3) . ?
C115 C125 1.401(3) . ?
C115 C123 1.483(3) . ?
C116 C121 1.367(3) . ?
C117 C124 1.387(3) . ?
C119 C133 1.390(3) . ?
C122 C129 1.365(3) . ?
C123 C131 1.396(3) . ?
C123 C128 1.401(3) . ?
C126 C128 1.371(3) . ?
C127 C131 1.374(3) . ?
C130 C5Z 1.510(3) . ?
C130 C6Z 1.531(4) . ?
C130 C4Z 1.534(4) . ?
C132 C3Z 1.497(3) . ?
C132 C1Z 1.512(4) . ?
C132 C2Z 1.512(4) . ?
C133 C134 1.370(3) . ?
C141 C145 1.370(3) . ?
C141 C147 1.455(3) 3_656 ?
C141 C143 1.458(3) . ?
C142 C144 1.373(3) . ?
C142 C146 1.445(3) . ?
C142 C149 1.456(3) . ?
C143 C146 1.380(3) . ?
C143 C154 1.449(3) 3_656 ?
C144 C145 1.449(3) . ?
C144 C148 1.456(3) 3_656 ?
C145 C152 1.429(3) . ?
C146 C163 1.439(3) . ?
C147 C156 1.379(3) . ?
C147 C141 1.455(3) 3_656 ?
C147 C150 1.457(3) . ?
C148 C158 1.389(3) 3_656 ?
C148 C164 1.447(3) . ?
C148 C144 1.456(3) 3_656 ?
C149 C165 1.363(3) . ?
C149 C155 1.478(3) . ?
C150 C159 1.405(3) . ?
C150 C154 1.444(3) . ?
C151 C152 1.383(3) . ?
C151 C156 1.414(3) 3_656 ?
C151 C161 1.470(3) 3_656 ?
C152 C164 1.455(3) 3_656 ?
C153 C161 1.392(3) . ?
C153 C169 1.449(3) . ?
C153 C166 1.459(3) . ?
C154 C168 1.412(3) . ?
C154 C143 1.449(3) 3_656 ?
C155 C167 1.393(3) . ?
C155 C163 1.450(3) . ?
C156 C151 1.414(3) 3_656 ?
C156 C160 1.467(3) . ?
C157 C160 1.371(3) . ?
C157 C159 1.444(3) . ?
C157 C165 1.468(3) . ?
C158 C148 1.389(3) 3_656 ?
C158 C165 1.416(3) . ?
C158 C170 1.457(3) . ?
C159 C170 1.415(3) . ?
C160 C167 1.455(3) . ?
C161 C167 1.419(3) . ?
C161 C151 1.470(3) 3_656 ?
C162 C170 1.394(3) . ?
C162 C168 1.447(3) . ?
C162 C166 1.470(3) 3_656 ?
C163 C169 1.411(3) . ?
C164 C166 1.361(3) . ?
C164 C152 1.455(3) 3_656 ?
C166 C162 1.470(3) 3_656 ?
C168 C169 1.423(3) 3_656 ?
C169 C168 1.423(3) 3_656 ?
C6E C1E 1.369(3) . ?
C6E C5E 1.378(3) . ?
C6E C7E 1.495(4) . ?
C1E C2E 1.388(4) . ?
C5E C4E 1.354(4) . ?
C2E C3E 1.402(4) . ?
C4E C3E 1.351(4) . ?
C4D C3D 1.352(4) . ?
C4D C5D 1.398(3) . ?
C5D C6D 1.381(3) . ?
C3D C2D 1.320(3) . ?
C6D C1D 1.366(4) . ?
C6D C7D 1.482(4) . ?
C1D C2D 1.339(4) . ?
C1J C2J 1.345(3) . ?
C1J C6J 1.383(4) . ?
C5J C6J 1.350(4) . ?
C5J C4J 1.432(4) . ?
C3J C4J 1.307(4) . ?
C3J C2J 1.416(4) . ?
C6J C7J 1.446(3) . ?
C5F C4F 1.365(7) . ?
C5F C6F 1.373(9) . ?
C6F C7F 1.292(8) . ?
C6F C1F 1.458(9) . ?
C1F C2F 1.244(8) . ?
C2F C3F 1.271(8) . ?
C3F C4F 1.282(7) . ?
C7K C6K 1.416(7) . ?
C5K C6K 1.253(6) . ?
C5K C4K 1.437(6) . ?
C6K C1K 1.395(6) . ?
C1K C2K 1.391(6) . ?
C2K C3K 1.329(6) . ?
C3K C4K 1.283(6) . ?
C4H C3H 1.3900 . ?
C4H C5H 1.3900 . ?
C3H C2H 1.3900 . ?
C2H C1H 1.3900 . ?
C1H C6H 1.3900 . ?
C6H C5H 1.3900 . ?
C6H C7H 1.494(5) . ?
C6G C1G 1.3900 . ?
C6G C5G 1.3900 . ?
C6G C7G 1.509(7) . ?
C1G C2G 1.3900 . ?
C2G C3G 1.3900 . ?
C3G C4G 1.3900 . ?
C4G C5G 1.3900 . ?
C2N C3N 1.383(10) . ?
C2N C1N 1.388(8) . ?
C3N C4N 1.491(13) . ?
C4N C5N 1.138(10) . ?
C5N C6N 1.485(8) . ?
C6N C1N 1.348(7) . ?
C1N C7N 1.421(7) . ?
C5M C4M 1.134(13) . ?
C5M C6M 1.449(13) . ?
C6M C1M 1.475(12) . ?
C1M C2M 1.370(8) . ?
C1M C7M 1.511(10) . ?
C2M C3M 1.316(8) . ?
C3M C4M 1.282(12) . ?
C2L C3AA 0.668(8) . ?
C2L C8GA 0.818(7) . ?
C2L C1L 1.3900 . ?
C2L C3L 1.3900 . ?
C2L C8CA 1.973(7) . ?
C1L C8GA 0.675(6) . ?
C1L C2GA 0.732(7) . ?
C1L C6L 1.3900 . ?
C1L C7L 1.397(6) . ?
C1L C3AA 1.689(7) . ?
C1L C8FA 1.697(7) . ?
C6L C2GA 1.084(7) . ?
C6L C0DA 1.329(8) . ?
C6L C5L 1.3900 . ?
C6L C8GA 1.974(6) . ?
C5L C8CA 1.306(8) . ?
C5L C4L 1.3900 . ?
C5L C8FA 1.452(9) . ?
C4L C0DA 1.383(8) . ?
C4L C3L 1.3900 . ?
C4L C3AA 1.771(8) . ?
C3L C3AA 0.766(8) . ?
C3L C8CA 1.152(8) . ?
C7L C2GA 1.344(8) . ?
C7L C8GA 1.624(8) . ?
C0KA C3JA 1.305(11) . ?
C0KA C8JA 1.500(11) . ?
C0IA C3IA 1.152(11) . ?
C0IA C7JA 1.579(11) . ?
C3JA C9HA 1.502(16) . ?
C3JA C3IA 1.539(11) . ?
C7JA C8JA 1.251(10) . ?
C0DA C8CA 1.274(9) . ?
C0DA C8FA 1.404(10) . ?
C4EA C1JA 1.455(6) . ?
C4JA C6JA 1.451(7) . ?
C4KA C3KA 1.490(6) . ?
C3HA C7EA 1.471(6) . ?
C3HA C0HA 1.532(7) . ?
C0GA C7HA 1.464(6) . ?
C0GA C0HA 1.485(7) . ?
C7EA C7HA 1.435(7) . ?
C2IA C4FA 1.423(7) . ?
C2IA C1JA 1.465(6) . ?
C5EA C7CA 1.232(12) . ?
C9DA C8EA 1.360(8) . ?
C9DA C7CA 1.560(12) . ?
C9IA C3KA 1.466(7) . ?
C9IA C8EA 1.476(7) . ?
C1DA C6JA 1.442(9) . ?
C1DA C6 1.487(7) . ?
C6JA C5JA 1.456(7) . ?
C1JA C2AA 1.332(7) . ?
C2AA C1AA 1.481(7) . ?
C3KA C2KA 1.197(7) . ?
C6 C1KA 1.134(8) . ?
C1AA C5JA 1.348(8) . ?
C1AA C1KA 1.522(7) . ?
C8GA C3AA 1.315(9) . ?
C8GA C2GA 1.394(9) . ?
C3AA C8CA 1.362(9) . ?
C8FA C2GA 1.272(9) . ?
C8FA C9JA 1.789(15) . ?
C2KA C1KA 1.504(7) . ?
C5AA C6AA 1.121(11) . ?
C5AA C5FA 1.507(10) . ?
C6AA C0JA 1.547(11) . ?
C5FA C9EA 1.329(12) . ?
C9EA C4IA 1.615(11) . ?
C2LA C4IA 1.547(14) . ?
C4IA C0JA 1.102(9) . ?
