#------------------------------------------------------------------------------
#$Date: 2022-08-23 01:52:10 +0300 (Tue, 23 Aug 2022) $
#$Revision: 277349 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/10/7711042.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_7711042
loop_
_publ_author_name
'Ouadoudi, Omar'
'Kaehler, Tanja'
'Çevik, Enes Görkem'
'Bolte, Michael'
'Stöger, Berthold'
'Virovets, Alexander'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Late-stage derivatization of a (B,O)2-doped perylene
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02364D
_journal_year                    2022
_chemical_formula_moiety         'C66 H62 B2 O2, 2(C6 H6)'
_chemical_formula_sum            'C78 H74 B2 O2'
_chemical_formula_weight         1064.99
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                103.695(9)
_cell_angle_beta                 112.951(10)
_cell_angle_gamma                95.721(10)
_cell_formula_units_Z            4
_cell_length_a                   17.119(2)
_cell_length_b                   19.603(2)
_cell_length_c                   21.410(2)
_cell_measurement_reflns_used    30898
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      3.34
_cell_volume                     6278.2(13)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62154
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.348
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1593
_refine_ls_number_reflns         22097
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.1898
_refine_ls_R_factor_gt           0.1114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0405P)²+5.5794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11542
_reflns_number_total             22097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02364d2.cif
_cod_data_source_block           wa3224w
_cod_original_cell_volume        6278.3(14)
_cod_database_code               7711042
_shelx_shelxl_version_number     2018/3
_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   0.983
_shelx_estimated_absorpt_t_max   0.992
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
O1 O 0.55249(17) 0.37428(15) 0.46663(14) 0.0442(7) Uani 1 1 d . . . . .
O2 O 0.38624(18) 0.34619(16) 0.64389(15) 0.0470(7) Uani 1 1 d . . . . .
B1 B 0.5132(3) 0.3664(3) 0.5107(3) 0.0414(12) Uani 1 1 d . . . . .
B2 B 0.4252(3) 0.3534(3) 0.5994(2) 0.0422(12) Uani 1 1 d . . . . .
C1 C 0.4277(3) 0.3936(2) 0.4972(2) 0.0405(10) Uani 1 1 d . . . . .
C2 C 0.3831(3) 0.3890(2) 0.5400(2) 0.0426(10) Uani 1 1 d . . . . .
C3 C 0.3061(3) 0.4154(2) 0.5255(2) 0.0468(11) Uani 1 1 d . . . . .
C4 C 0.2756(3) 0.4437(3) 0.4685(2) 0.0551(13) Uani 1 1 d . . . . .
H4 H 0.223068 0.460318 0.458051 0.066 Uiso 1 1 calc R U . . .
C5 C 0.3187(3) 0.4482(2) 0.4269(2) 0.0529(12) Uani 1 1 d . . . . .
H5 H 0.295933 0.467917 0.388658 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3968(3) 0.4237(2) 0.4408(2) 0.0452(11) Uani 1 1 d . . . . .
C7 C 0.4464(3) 0.4284(2) 0.3993(2) 0.0453(11) Uani 1 1 d . . . . .
C8 C 0.5201(3) 0.4033(2) 0.4128(2) 0.0467(11) Uani 1 1 d . . . . .
C9 C 0.5736(3) 0.4045(3) 0.3721(2) 0.0570(12) Uani 1 1 d . . . . .
H9A H 0.537175 0.406253 0.324333 0.085 Uiso 1 1 calc R U . . .
H9B H 0.597417 0.361094 0.368555 0.085 Uiso 1 1 calc R U . . .
H9C H 0.621264 0.447079 0.396816 0.085 Uiso 1 1 calc R U . . .
C11 C 0.5092(2) 0.3245(2) 0.6115(2) 0.0390(10) Uani 1 1 d . . . . .
C12 C 0.5557(3) 0.3311(2) 0.5702(2) 0.0406(10) Uani 1 1 d . . . . .
C13 C 0.6328(2) 0.3047(2) 0.5849(2) 0.0410(10) Uani 1 1 d . . . . .
C14 C 0.6601(3) 0.2716(2) 0.6389(2) 0.0495(11) Uani 1 1 d . . . . .
H14 H 0.711549 0.253392 0.648298 0.059 Uiso 1 1 calc R U . . .
C15 C 0.6152(3) 0.2647(2) 0.6785(2) 0.0457(11) Uani 1 1 d . . . . .
H15 H 0.635249 0.241549 0.714307 0.055 Uiso 1 1 calc R U . . .
C16 C 0.5398(3) 0.2919(2) 0.6663(2) 0.0417(10) Uani 1 1 d . . . . .
C17 C 0.4914(3) 0.2880(2) 0.7092(2) 0.0446(11) Uani 1 1 d . . . . .
C18 C 0.4183(3) 0.3142(2) 0.6962(2) 0.0484(11) Uani 1 1 d . . . . .
C19 C 0.3630(3) 0.3136(3) 0.7359(3) 0.0681(15) Uani 1 1 d . . . . .
H19A H 0.381771 0.283828 0.767651 0.102 Uiso 1 1 calc R U . . .
H19B H 0.302099 0.293763 0.702008 0.102 Uiso 1 1 calc R U . . .
H19C H 0.369017 0.362801 0.764043 0.102 Uiso 1 1 calc R U . . .
C21 C 0.2580(3) 0.4182(2) 0.5676(2) 0.0487(11) Uani 1 1 d . . . . .
C22 C 0.2133(3) 0.4252(2) 0.5993(2) 0.0499(11) Uani 1 1 d . . . . .
C23 C 0.1581(3) 0.4305(2) 0.6355(2) 0.0484(11) Uani 1 1 d . . . . .
C24 C 0.1916(3) 0.4426(3) 0.7088(3) 0.0634(14) Uani 1 1 d . . . . .
H24 H 0.252017 0.447207 0.735598 0.076 Uiso 1 1 calc R U . . .
C25 C 0.1374(4) 0.4478(3) 0.7424(3) 0.0711(15) Uani 1 1 d . . . . .
H25 H 0.162003 0.457082 0.792561 0.085 Uiso 1 1 calc R U . . .
C26 C 0.0489(3) 0.4402(2) 0.7063(3) 0.0539(12) Uani 1 1 d . . . . .
C27 C 0.0159(3) 0.4274(3) 0.6335(3) 0.0587(13) Uani 1 1 d . . . . .
H27 H -0.044796 0.421357 0.606584 0.070 Uiso 1 1 calc R U . . .
C28 C 0.0696(3) 0.4231(2) 0.5991(3) 0.0573(13) Uani 1 1 d . . . . .
H28 H 0.044974 0.414956 0.549096 0.069 Uiso 1 1 calc R U . . .
C29 C -0.0130(4) 0.4451(3) 0.7432(3) 0.0773(17) Uani 1 1 d . . . . .
C31 C 0.4162(3) 0.4617(2) 0.3438(2) 0.0507(12) Uani 1 1 d . . . . .
C32 C 0.3887(3) 0.4906(2) 0.2998(2) 0.0514(12) Uani 1 1 d . . . . .
C33 C 0.3481(3) 0.5224(2) 0.2435(2) 0.0517(12) Uani 1 1 d . . . . .
C34 C 0.2742(4) 0.5472(3) 0.2376(3) 0.0696(15) Uani 1 1 d . . . . .
H34 H 0.253197 0.547023 0.272639 0.084 Uiso 1 1 calc R U . . .
C35 C 0.2297(4) 0.5725(3) 0.1812(3) 0.0743(16) Uani 1 1 d . . . . .
H35 H 0.178050 0.588402 0.178105 0.089 Uiso 1 1 calc R U . . .
C36 C 0.2580(3) 0.5754(2) 0.1296(2) 0.0553(12) Uani 1 1 d . . . . .
C37 C 0.3345(4) 0.5570(3) 0.1402(3) 0.0678(14) Uani 1 1 d . . . . .
H37 H 0.358895 0.562132 0.108151 0.081 Uiso 1 1 calc R U . . .
C38 C 0.3798(3) 0.5306(3) 0.1960(3) 0.0642(14) Uani 1 1 d . . . . .
H38 H 0.433676 0.518101 0.200897 0.077 Uiso 1 1 calc R U . . .
C39 C 0.2033(3) 0.6007(3) 0.0660(3) 0.0684(15) Uani 1 1 d . . . . .
C41 C 0.6851(3) 0.3108(2) 0.5471(2) 0.0458(11) Uani 1 1 d . . . . .
C42 C 0.7330(3) 0.3151(2) 0.5192(2) 0.0477(11) Uani 1 1 d . . . . .
C43 C 0.7907(3) 0.3186(2) 0.4850(2) 0.0475(11) Uani 1 1 d . . . . .
C44 C 0.8009(3) 0.3747(3) 0.4578(3) 0.0563(12) Uani 1 1 d . . . . .
H44 H 0.770588 0.412151 0.462617 0.068 Uiso 1 1 calc R U . . .
C45 C 0.8550(3) 0.3766(2) 0.4238(3) 0.0547(12) Uani 1 1 d . . . . .
H45 H 0.860570 0.415424 0.405289 0.066 Uiso 1 1 calc R U . . .
C46 C 0.9009(3) 0.3236(2) 0.4161(2) 0.0480(11) Uani 1 1 d . . . . .
C47 C 0.8906(3) 0.2680(2) 0.4443(2) 0.0519(12) Uani 1 1 d . . . . .
H47 H 0.921351 0.230728 0.440181 0.062 Uiso 1 1 calc R U . . .
C48 C 0.8369(3) 0.2658(2) 0.4781(3) 0.0539(12) Uani 1 1 d . . . . .
H48 H 0.831615 0.227216 0.497029 0.065 Uiso 1 1 calc R U . . .
C49 C 0.9563(3) 0.3215(3) 0.3742(3) 0.0586(13) Uani 1 1 d . . . . .
C51 C 0.5241(3) 0.2576(2) 0.7675(2) 0.0449(11) Uani 1 1 d . . . . .
C52 C 0.5515(3) 0.2335(3) 0.8150(3) 0.0556(13) Uani 1 1 d . . . . .
C53 C 0.5886(3) 0.2066(2) 0.8748(2) 0.0458(11) Uani 1 1 d . . . . .
C54 C 0.6361(3) 0.1539(3) 0.8729(3) 0.0611(13) Uani 1 1 d . . . . .
H54 H 0.641853 0.132943 0.830555 0.073 Uiso 1 1 calc R U . . .
C55 C 0.6753(3) 0.1314(3) 0.9317(2) 0.0599(13) Uani 1 1 d . . . . .
H55 H 0.707521 0.095019 0.928796 0.072 Uiso 1 1 calc R U . . .
C56 C 0.6694(3) 0.1599(2) 0.9951(2) 0.0503(11) Uani 1 1 d . . . . .
C57 C 0.6200(3) 0.2112(3) 0.9953(3) 0.0631(14) Uani 1 1 d . . . . .
H57 H 0.612759 0.231082 1.037125 0.076 Uiso 1 1 calc R U . . .
C58 C 0.5808(3) 0.2346(3) 0.9372(3) 0.0601(13) Uani 1 1 d . . . . .
H58 H 0.547995 0.270628 0.939977 0.072 Uiso 1 1 calc R U . . .
C59 C 0.7169(4) 0.1371(3) 1.0616(3) 0.0690(15) Uani 1 1 d . . . . .
C291 C -0.0828(5) 0.3756(4) 0.7111(5) 0.076(3) Uani 0.686(10) 1 d . U P A 1
H29A H -0.054966 0.334553 0.715036 0.114 Uiso 0.686(10) 1 calc R U P A 1
H29B H -0.119316 0.378041 0.736940 0.114 Uiso 0.686(10) 1 calc R U P A 1
H29C H -0.118875 0.369875 0.660922 0.114 Uiso 0.686(10) 1 calc R U P A 1
C292 C -0.0512(10) 0.5058(7) 0.7384(9) 0.137(5) Uani 0.686(10) 1 d . U P A 1
H29D H -0.005412 0.549526 0.759158 0.205 Uiso 0.686(10) 1 calc R U P A 1
H29E H -0.087113 0.500856 0.688324 0.205 Uiso 0.686(10) 1 calc R U P A 1
H29F H -0.087554 0.509022 0.764342 0.205 Uiso 0.686(10) 1 calc R U P A 1
C293 C 0.0339(7) 0.4526(9) 0.8233(5) 0.130(5) Uani 0.686(10) 1 d . U P A 1
H29G H 0.061441 0.411682 0.829361 0.195 Uiso 0.686(10) 1 calc R U P A 1
H29H H 0.078286 0.497354 0.847613 0.195 Uiso 0.686(10) 1 calc R U P A 1
H29I H -0.008396 0.453577 0.843714 0.195 Uiso 0.686(10) 1 calc R U P A 1
C29' C -0.1010(12) 0.4707(14) 0.6941(12) 0.091(7) Uani 0.314(10) 1 d . U P A 2
H29J H -0.084447 0.504025 0.671499 0.136 Uiso 0.314(10) 1 calc R U P A 2
H29K H -0.143554 0.428458 0.657428 0.136 Uiso 0.314(10) 1 calc R U P A 2
H29L H -0.126516 0.494796 0.724714 0.136 Uiso 0.314(10) 1 calc R U P A 2
C29" C 0.0308(15) 0.5280(12) 0.8045(12) 0.097(8) Uani 0.314(10) 1 d . U P A 2
H29M H 0.022394 0.565018 0.780108 0.145 Uiso 0.314(10) 1 calc R U P A 2
H29N H 0.002042 0.534553 0.836458 0.145 Uiso 0.314(10) 1 calc R U P A 2
H29O H 0.093001 0.532156 0.832114 0.145 Uiso 0.314(10) 1 calc R U P A 2
C29# C 0.005(2) 0.3979(18) 0.7884(19) 0.141(12) Uani 0.314(10) 1 d . U P A 2
H29P H -0.033279 0.400072 0.812347 0.212 Uiso 0.314(10) 1 calc R U P A 2
H29Q H -0.004525 0.348388 0.759048 0.212 Uiso 0.314(10) 1 calc R U P A 2
H29R H 0.065845 0.413519 0.823990 0.212 Uiso 0.314(10) 1 calc R U P A 2
C391 C 0.2461(4) 0.6043(4) 0.0175(3) 0.102(2) Uani 1 1 d . . . . .
H39A H 0.302490 0.638084 0.044110 0.153 Uiso 1 1 calc R U . . .
H39B H 0.254643 0.556478 -0.001690 0.153 Uiso 1 1 calc R U . . .
H39C H 0.209205 0.620640 -0.021713 0.153 Uiso 1 1 calc R U . . .
C392 C 0.1165(4) 0.5482(4) 0.0235(3) 0.112(2) Uani 1 1 d . . . . .
H39D H 0.087404 0.545145 0.054344 0.168 Uiso 1 1 calc R U . . .
H39E H 0.080313 0.564880 -0.015785 0.168 Uiso 1 1 calc R U . . .
H39F H 0.125751 0.500719 0.004238 0.168 Uiso 1 1 calc R U . . .
C393 C 0.1934(4) 0.6766(3) 0.0938(3) 0.098(2) Uani 1 1 d . . . . .
H39G H 0.165499 0.677312 0.126094 0.147 Uiso 1 1 calc R U . . .
H39H H 0.250838 0.708970 0.119498 0.147 Uiso 1 1 calc R U . . .
H39I H 0.157573 0.692445 0.053841 0.147 Uiso 1 1 calc R U . . .
C491 C 0.9894(5) 0.3942(4) 0.3738(5) 0.138(3) Uani 1 1 d . . . . .
H49A H 1.022636 0.425365 0.422825 0.208 Uiso 1 1 calc R U . . .
H49B H 1.027038 0.390792 0.348969 0.208 Uiso 1 1 calc R U . . .
H49C H 0.940372 0.414518 0.349261 0.208 Uiso 1 1 calc R U . . .
C492 C 1.0391(4) 0.2933(3) 0.4096(3) 0.0884(19) Uani 1 1 d . . . . .
H49D H 1.022369 0.244939 0.411774 0.133 Uiso 1 1 calc R U . . .
H49E H 1.072761 0.291535 0.381440 0.133 Uiso 1 1 calc R U . . .
H49F H 1.074475 0.325574 0.457800 0.133 Uiso 1 1 calc R U . . .
C493 C 0.9038(5) 0.2683(5) 0.3014(3) 0.138(3) Uani 1 1 d . . . . .
H49G H 0.884485 0.221837 0.306262 0.207 Uiso 1 1 calc R U . . .
H49H H 0.853065 0.286046 0.275421 0.207 Uiso 1 1 calc R U . . .
H49I H 0.939731 0.262320 0.275129 0.207 Uiso 1 1 calc R U . . .
C591 C 0.6760(6) 0.1522(5) 1.1135(4) 0.144(3) Uani 1 1 d . . . . .
H59A H 0.674114 0.203278 1.126100 0.215 Uiso 1 1 calc R U . . .
H59B H 0.616879 0.122973 1.091368 0.215 Uiso 1 1 calc R U . . .
H59C H 0.710702 0.140237 1.156526 0.215 Uiso 1 1 calc R U . . .
C592 C 0.7189(6) 0.0598(4) 1.0436(4) 0.136(3) Uani 1 1 d . . . . .
H59D H 0.659349 0.031089 1.018160 0.203 Uiso 1 1 calc R U . . .
H59E H 0.749615 0.049755 1.013368 0.203 Uiso 1 1 calc R U . . .
H59F H 0.749069 0.047387 1.087403 0.203 Uiso 1 1 calc R U . . .
C593 C 0.8069(5) 0.1824(5) 1.1005(4) 0.166(4) Uani 1 1 d . . . . .
H59G H 0.804163 0.233288 1.111935 0.249 Uiso 1 1 calc R U . . .
H59H H 0.837517 0.170597 1.144608 0.249 Uiso 1 1 calc R U . . .
H59I H 0.838062 0.172966 1.070573 0.249 Uiso 1 1 calc R U . . .
O1A O 0.64299(18) 0.14577(16) 0.38168(15) 0.0476(7) Uani 1 1 d . . . . .
O2A O 0.47460(17) 0.10813(15) 0.55579(14) 0.0441(7) Uani 1 1 d . . . . .
B1A B 0.6029(3) 0.1361(3) 0.4247(3) 0.0418(12) Uani 1 1 d . . . . .
B2A B 0.5138(3) 0.1181(3) 0.5126(2) 0.0438(12) Uani 1 1 d . . . . .
C1A C 0.5175(3) 0.1614(2) 0.4117(2) 0.0406(10) Uani 1 1 d . . . . .
C2A C 0.4721(3) 0.1535(2) 0.4536(2) 0.0414(10) Uani 1 1 d . . . . .
C3A C 0.3947(3) 0.1788(2) 0.4391(2) 0.0429(10) Uani 1 1 d . . . . .
C4A C 0.3648(3) 0.2106(2) 0.3843(2) 0.0493(12) Uani 1 1 d . . . . .
H4A H 0.312776 0.227979 0.375433 0.059 Uiso 1 1 calc R U . . .
C5A C 0.4078(3) 0.2177(2) 0.3432(2) 0.0481(11) Uani 1 1 d . . . . .
H5A H 0.385320 0.238645 0.305901 0.058 Uiso 1 1 calc R U . . .
C6A C 0.4857(3) 0.1933(2) 0.3570(2) 0.0419(10) Uani 1 1 d . . . . .
C7A C 0.5342(3) 0.1998(2) 0.3153(2) 0.0442(10) Uani 1 1 d . . . . .
C8A C 0.6108(3) 0.1773(3) 0.3295(2) 0.0508(12) Uani 1 1 d . . . . .
C9A C 0.6672(3) 0.1830(3) 0.2918(3) 0.0674(15) Uani 1 1 d . . . . .
H9A1 H 0.727541 0.203310 0.326726 0.101 Uiso 1 1 calc R U . . .
H9A2 H 0.647955 0.214388 0.261789 0.101 Uiso 1 1 calc R U . . .
H9A3 H 0.663051 0.135158 0.261969 0.101 Uiso 1 1 calc R U . . .
C11A C 0.5999(3) 0.0920(2) 0.5257(2) 0.0393(10) Uani 1 1 d . . . . .
C12A C 0.6449(3) 0.0989(2) 0.4830(2) 0.0389(10) Uani 1 1 d . . . . .
C13A C 0.7214(3) 0.0718(2) 0.4967(2) 0.0412(10) Uani 1 1 d . . . . .
C14A C 0.7520(3) 0.0411(2) 0.5519(2) 0.0496(11) Uani 1 1 d . . . . .
H14A H 0.804454 0.024288 0.561453 0.059 Uiso 1 1 calc R U . . .
C15A C 0.7084(3) 0.0344(2) 0.5927(2) 0.0482(11) Uani 1 1 d . . . . .
H15A H 0.730077 0.012580 0.629377 0.058 Uiso 1 1 calc R U . . .
C16A C 0.6316(3) 0.0600(2) 0.5801(2) 0.0409(10) Uani 1 1 d . . . . .
C17A C 0.5844(3) 0.0548(2) 0.6238(2) 0.0467(11) Uani 1 1 d . . . . .
C18A C 0.5089(3) 0.0789(2) 0.6096(2) 0.0421(10) Uani 1 1 d . . . . .
C19A C 0.4546(3) 0.0777(3) 0.6498(2) 0.0540(12) Uani 1 1 d . . . . .
H19D H 0.439297 0.124568 0.660546 0.081 Uiso 1 1 calc R U . . .
H19E H 0.487481 0.067430 0.694345 0.081 Uiso 1 1 calc R U . . .
H19F H 0.401486 0.040310 0.621013 0.081 Uiso 1 1 calc R U . . .
C21A C 0.3433(3) 0.1756(2) 0.4785(2) 0.0469(11) Uani 1 1 d . . . . .
C22A C 0.2956(3) 0.1752(2) 0.5065(2) 0.0460(11) Uani 1 1 d . . . . .
C23A C 0.2388(2) 0.1749(2) 0.5417(2) 0.0419(10) Uani 1 1 d . . . . .
C24A C 0.2279(3) 0.1221(2) 0.5723(2) 0.0517(12) Uani 1 1 d . . . . .
H24A H 0.257823 0.084045 0.569633 0.062 Uiso 1 1 calc R U . . .
C25A C 0.1740(3) 0.1238(2) 0.6067(3) 0.0521(12) Uani 1 1 d . . . . .
H25A H 0.167906 0.086816 0.627253 0.063 Uiso 1 1 calc R U . . .
C26A C 0.1284(3) 0.1784(2) 0.6118(2) 0.0438(10) Uani 1 1 d . . . . .
C27A C 0.1386(3) 0.2299(2) 0.5797(2) 0.0504(11) Uani 1 1 d . . . . .
H27A H 0.107742 0.267528 0.581342 0.060 Uiso 1 1 calc R U . . .
C28A C 0.1921(3) 0.2284(2) 0.5452(2) 0.0460(11) Uani 1 1 d . . . . .
H28A H 0.196979 0.264648 0.523503 0.055 Uiso 1 1 calc R U . . .
C29A C 0.0723(3) 0.1820(2) 0.6530(3) 0.0545(12) Uani 1 1 d . . . . .
C31A C 0.5021(3) 0.2287(2) 0.2571(2) 0.0494(11) Uani 1 1 d . . . . .
C32A C 0.4729(3) 0.2520(2) 0.2083(2) 0.0461(11) Uani 1 1 d . . . . .
C33A C 0.4358(3) 0.2777(2) 0.1470(2) 0.0465(11) Uani 1 1 d . . . . .
C34A C 0.3798(3) 0.3244(3) 0.1431(2) 0.0596(13) Uani 1 1 d . . . . .
H34A H 0.366057 0.341323 0.182181 0.072 Uiso 1 1 calc R U . . .
C35A C 0.3436(3) 0.3469(3) 0.0836(3) 0.0635(14) Uani 1 1 d . . . . .
H35A H 0.304934 0.378650 0.082451 0.076 Uiso 1 1 calc R U . . .
C36A C 0.3621(3) 0.3243(3) 0.0257(2) 0.0550(12) Uani 1 1 d . . . . .
C37A C 0.4187(3) 0.2789(3) 0.0303(3) 0.0592(13) Uani 1 1 d . . . . .
H37A H 0.433529 0.263057 -0.008317 0.071 Uiso 1 1 calc R U . . .
C38A C 0.4548(3) 0.2553(3) 0.0889(2) 0.0574(12) Uani 1 1 d . . . . .
H38A H 0.493143 0.223357 0.089639 0.069 Uiso 1 1 calc R U . . .
C39A C 0.3190(4) 0.3492(3) -0.0404(3) 0.0731(15) Uani 1 1 d . . . . .
C41A C 0.7704(3) 0.0727(2) 0.4549(2) 0.0434(10) Uani 1 1 d . . . . .
C42A C 0.8146(3) 0.0698(2) 0.4231(2) 0.0451(11) Uani 1 1 d . . . . .
C43A C 0.8694(3) 0.0689(2) 0.3862(2) 0.0415(10) Uani 1 1 d . . . . .
C44A C 0.8338(3) 0.0574(3) 0.3132(2) 0.0573(13) Uani 1 1 d . . . . .
H44A H 0.772778 0.050453 0.287219 0.069 Uiso 1 1 calc R U . . .
C45A C 0.8867(3) 0.0562(3) 0.2782(2) 0.0559(12) Uani 1 1 d . . . . .
H45A H 0.860709 0.047489 0.228156 0.067 Uiso 1 1 calc R U . . .
C46A C 0.9766(3) 0.0671(2) 0.3136(2) 0.0448(10) Uani 1 1 d . . . . .
C47A C 1.0107(3) 0.0781(2) 0.3864(2) 0.0523(12) Uani 1 1 d . . . . .
H47A H 1.071773 0.085379 0.412313 0.063 Uiso 1 1 calc R U . . .
C48A C 0.9591(3) 0.0790(2) 0.4227(2) 0.0527(12) Uani 1 1 d . . . . .
H48A H 0.984925 0.086541 0.472561 0.063 Uiso 1 1 calc R U . . .
C49A C 1.0343(3) 0.0642(3) 0.2738(2) 0.0512(11) Uani 1 1 d . . . . .
C51A C 0.6176(3) 0.0240(2) 0.6820(2) 0.0441(11) Uani 1 1 d . . . . .
C52A C 0.6478(3) -0.0005(3) 0.7295(3) 0.0577(13) Uani 1 1 d . . . . .
C53A C 0.6892(3) -0.0283(3) 0.7882(2) 0.0522(12) Uani 1 1 d . . . . .
C54A C 0.7786(4) -0.0223(5) 0.8167(4) 0.117(3) Uani 1 1 d . . . . .
H54A H 0.811330 -0.000518 0.796752 0.140 Uiso 1 1 calc R U . . .
C55A C 0.8212(4) -0.0475(5) 0.8738(4) 0.116(3) Uani 1 1 d . . . . .
H55A H 0.882637 -0.040742 0.893171 0.139 Uiso 1 1 calc R U . . .
C56A C 0.7775(3) -0.0814(3) 0.9028(3) 0.0585(13) Uani 1 1 d . . . . .
C57A C 0.6899(3) -0.0859(3) 0.8747(3) 0.0662(14) Uani 1 1 d . . . . .
H57A H 0.657274 -0.107624 0.894655 0.079 Uiso 1 1 calc R U . . .
C58A C 0.6462(4) -0.0602(3) 0.8183(3) 0.0714(15) Uani 1 1 d . . . . .
H58A H 0.585045 -0.065257 0.800702 0.086 Uiso 1 1 calc R U . . .
C59A C 0.8250(4) -0.1129(3) 0.9616(3) 0.0695(15) Uani 1 1 d . . . . .
C294 C 0.1236(7) 0.2375(7) 0.7220(5) 0.089(4) Uani 0.588(9) 1 d . U P B 1
H29S H 0.141439 0.282503 0.714010 0.133 Uiso 0.588(9) 1 calc R U P B 1
H29T H 0.088168 0.245267 0.748566 0.133 Uiso 0.588(9) 1 calc R U P B 1
H29U H 0.175231 0.221518 0.749348 0.133 Uiso 0.588(9) 1 calc R U P B 1
C295 C -0.0119(5) 0.2097(5) 0.6106(5) 0.063(3) Uani 0.588(9) 1 d . U P B 1
H29V H -0.047203 0.173711 0.564407 0.095 Uiso 0.588(9) 1 calc R U P B 1
H29W H -0.046136 0.217183 0.638225 0.095 Uiso 0.588(9) 1 calc R U P B 1
H29$ H 0.006137 0.255112 0.603377 0.095 Uiso 0.588(9) 1 calc R U P B 1
C296 C 0.0390(8) 0.1095(6) 0.6535(8) 0.093(4) Uani 0.588(9) 1 d . U P B 1
H2A9 H 0.006270 0.078126 0.604502 0.139 Uiso 0.588(9) 1 calc R U P B 1
H2B9 H 0.087838 0.089338 0.678600 0.139 Uiso 0.588(9) 1 calc R U P B 1
H2C9 H 0.000775 0.113087 0.677817 0.139 Uiso 0.588(9) 1 calc R U P B 1
C297 C 0.0707(13) 0.2570(8) 0.6885(11) 0.093(5) Uani 0.412(9) 1 d . U P B 2
H2D9 H 0.130142 0.285974 0.714294 0.139 Uiso 0.412(9) 1 calc R U P B 2
H2E9 H 0.035990 0.278146 0.652581 0.139 Uiso 0.412(9) 1 calc R U P B 2
H2F9 H 0.044963 0.256102 0.722038 0.139 Uiso 0.412(9) 1 calc R U P B 2
C298 C -0.0142(10) 0.1341(11) 0.6127(9) 0.099(6) Uani 0.412(9) 1 d . U P B 2
H2G9 H -0.008530 0.086068 0.590838 0.149 Uiso 0.412(9) 1 calc R U P B 2
H2H9 H -0.041376 0.131148 0.644938 0.149 Uiso 0.412(9) 1 calc R U P B 2
H2I9 H -0.050348 0.153192 0.575482 0.149 Uiso 0.412(9) 1 calc R U P B 2
C299 C 0.1168(9) 0.1512(8) 0.7214(7) 0.069(4) Uani 0.412(9) 1 d . U P B 2
H2J9 H 0.175739 0.179911 0.752209 0.104 Uiso 0.412(9) 1 calc R U P B 2
H2K9 H 0.081780 0.154604 0.748452 0.104 Uiso 0.412(9) 1 calc R U P B 2
H2L9 H 0.119421 0.100892 0.704186 0.104 Uiso 0.412(9) 1 calc R U P B 2
C394 C 0.2187(7) 0.3137(9) -0.0776(6) 0.089(4) Uani 0.531(12) 1 d . U P C 1
H39J H 0.193675 0.326589 -0.043454 0.133 Uiso 0.531(12) 1 calc R U P C 1
H39K H 0.189639 0.331134 -0.118270 0.133 Uiso 0.531(12) 1 calc R U P C 1
H39L H 0.210694 0.261299 -0.094068 0.133 Uiso 0.531(12) 1 calc R U P C 1
C395 C 0.3242(12) 0.4303(7) -0.0200(7) 0.101(5) Uani 0.531(12) 1 d . U P C 1
H39M H 0.301814 0.443716 0.015867 0.151 Uiso 0.531(12) 1 calc R U P C 1
H39N H 0.384746 0.455815 -0.000648 0.151 Uiso 0.531(12) 1 calc R U P C 1
H39O H 0.289222 0.443409 -0.062302 0.151 Uiso 0.531(12) 1 calc R U P C 1
C396 C 0.3528(9) 0.3274(8) -0.0953(6) 0.083(4) Uani 0.531(12) 1 d . U P C 1
H39P H 0.349042 0.275386 -0.107716 0.125 Uiso 0.531(12) 1 calc R U P C 1
H39Q H 0.317971 0.340084 -0.137822 0.125 Uiso 0.531(12) 1 calc R U P C 1
H39R H 0.413495 0.352490 -0.076168 0.125 Uiso 0.531(12) 1 calc R U P C 1
C397 C 0.2409(12) 0.3778(12) -0.0435(10) 0.122(7) Uani 0.469(12) 1 d . U P C 2
H39S H 0.197203 0.340030 -0.045471 0.183 Uiso 0.469(12) 1 calc R U P C 2
H39T H 0.257018 0.418668 -0.001036 0.183 Uiso 0.469(12) 1 calc R U P C 2
H39U H 0.216997 0.393552 -0.086057 0.183 Uiso 0.469(12) 1 calc R U P C 2
C398 C 0.3883(13) 0.4086(10) -0.0373(10) 0.133(8) Uani 0.469(12) 1 d . U P C 2
H39V H 0.439766 0.389501 -0.035296 0.199 Uiso 0.469(12) 1 calc R U P C 2
H39W H 0.364587 0.424383 -0.079862 0.199 Uiso 0.469(12) 1 calc R U P C 2
H39$ H 0.404609 0.449500 0.005159 0.199 Uiso 0.469(12) 1 calc R U P C 2
C399 C 0.2945(13) 0.2860(9) -0.1081(7) 0.116(6) Uani 0.469(12) 1 d . U P C 2
H39# H 0.346149 0.267280 -0.105921 0.173 Uiso 0.469(12) 1 calc R U P C 2
H39' H 0.250229 0.247824 -0.111335 0.173 Uiso 0.469(12) 1 calc R U P C 2
H39" H 0.271421 0.302788 -0.150089 0.173 Uiso 0.469(12) 1 calc R U P C 2
C494 C 1.0011(6) 0.0980(6) 0.2157(5) 0.098(3) Uani 0.756(10) 1 d . U P D 1
H49J H 1.003091 0.148804 0.236164 0.147 Uiso 0.756(10) 1 calc R U P D 1
H49K H 1.037401 0.094125 0.189670 0.147 Uiso 0.756(10) 1 calc R U P D 1
H49L H 0.941075 0.073275 0.182997 0.147 Uiso 0.756(10) 1 calc R U P D 1
C495 C 1.0305(7) -0.0142(4) 0.2406(6) 0.103(4) Uani 0.756(10) 1 d . U P D 1
H49M H 1.052134 -0.037379 0.278044 0.154 Uiso 0.756(10) 1 calc R U P D 1
H49N H 0.970335 -0.038418 0.207787 0.154 Uiso 0.756(10) 1 calc R U P D 1
H49O H 1.066661 -0.017568 0.214459 0.154 Uiso 0.756(10) 1 calc R U P D 1
C496 C 1.1281(5) 0.1007(6) 0.3229(4) 0.094(4) Uani 0.756(10) 1 d . U P D 1
H49P H 1.149902 0.078509 0.361087 0.142 Uiso 0.756(10) 1 calc R U P D 1
H49Q H 1.163161 0.095401 0.295883 0.142 Uiso 0.756(10) 1 calc R U P D 1
H49R H 1.131928 0.151911 0.343507 0.142 Uiso 0.756(10) 1 calc R U P D 1
C497 C 0.9833(19) 0.023(2) 0.1969(16) 0.106(10) Uani 0.244(10) 1 d . U P D 2
H49S H 1.021423 0.021513 0.172569 0.159 Uiso 0.244(10) 1 calc R U P D 2
H49T H 0.959044 -0.026546 0.192629 0.159 Uiso 0.244(10) 1 calc R U P D 2
H49U H 0.935930 0.045860 0.175071 0.159 Uiso 0.244(10) 1 calc R U P D 2
C498 C 1.1123(17) 0.0314(18) 0.3085(14) 0.088(9) Uani 0.244(10) 1 d . U P D 2
H49V H 1.144926 0.059295 0.358773 0.132 Uiso 0.244(10) 1 calc R U P D 2
H49W H 1.091460 -0.018446 0.304672 0.132 Uiso 0.244(10) 1 calc R U P D 2
H49X H 1.150251 0.032648 0.284160 0.132 Uiso 0.244(10) 1 calc R U P D 2
C499 C 1.075(2) 0.1440(15) 0.2836(18) 0.103(10) Uani 0.244(10) 1 d . U P D 2
H49Y H 1.108078 0.169627 0.334406 0.155 Uiso 0.244(10) 1 calc R U P D 2
H49Z H 1.114094 0.143580 0.260020 0.155 Uiso 0.244(10) 1 calc R U P D 2
H49" H 1.028692 0.168206 0.262435 0.155 Uiso 0.244(10) 1 calc R U P D 2
C594 C 0.9111(4) -0.0612(4) 1.0162(3) 0.113(2) Uani 1 1 d . . . . .
H59J H 0.946990 -0.050627 0.992106 0.170 Uiso 1 1 calc R U . . .
H59K H 0.899077 -0.016480 1.038974 0.170 Uiso 1 1 calc R U . . .
H59L H 0.942054 -0.083574 1.052423 0.170 Uiso 1 1 calc R U . . .
C595 C 0.7740(4) -0.1264(4) 1.0025(4) 0.104(2) Uani 1 1 d . . . . .
H59M H 0.763465 -0.080890 1.025215 0.157 Uiso 1 1 calc R U . . .
H59N H 0.718303 -0.159582 0.969985 0.157 Uiso 1 1 calc R U . . .
H59O H 0.806923 -0.147660 1.039110 0.157 Uiso 1 1 calc R U . . .
C596 C 0.8393(6) -0.1848(4) 0.9279(4) 0.137(3) Uani 1 1 d . . . . .
H59P H 0.872481 -0.178115 0.900662 0.206 Uiso 1 1 calc R U . . .
H59Q H 0.871602 -0.205475 0.965175 0.206 Uiso 1 1 calc R U . . .
H59R H 0.782981 -0.217397 0.896050 0.206 Uiso 1 1 calc R U . . .
C61 C 0.3734(7) 0.5725(5) 0.8891(4) 0.122(3) Uani 1 1 d . . . . .
H61 H 0.383627 0.562045 0.932402 0.146 Uiso 1 1 calc R U . . .
C62 C 0.4186(5) 0.5472(4) 0.8507(4) 0.113(3) Uani 1 1 d . . . . .
H62 H 0.460602 0.520024 0.868064 0.135 Uiso 1 1 calc R U . . .
C63 C 0.4036(5) 0.5609(4) 0.7887(4) 0.103(2) Uani 1 1 d . . . . .
H63 H 0.433421 0.542263 0.761420 0.124 Uiso 1 1 calc R U . . .
C64 C 0.3459(5) 0.6011(4) 0.7661(4) 0.099(2) Uani 1 1 d . . . . .
H64 H 0.336899 0.611537 0.722972 0.119 Uiso 1 1 calc R U . . .
C65 C 0.3003(6) 0.6273(4) 0.8010(5) 0.121(3) Uani 1 1 d . . . . .
H65 H 0.259583 0.655353 0.783052 0.146 Uiso 1 1 calc R U . . .
C66 C 0.3147(8) 0.6121(5) 0.8652(6) 0.139(4) Uani 1 1 d . . . . .
H66 H 0.283249 0.629636 0.891435 0.167 Uiso 1 1 calc R U . . .
C71 C 0.3361(7) 0.1065(6) 0.8160(7) 0.174(5) Uani 1 1 d . . . . .
H71 H 0.299818 0.138060 0.799451 0.209 Uiso 1 1 calc R U . . .
C72 C 0.3673(6) 0.0713(7) 0.7753(6) 0.142(4) Uani 1 1 d . . . . .
H72 H 0.350306 0.074674 0.728472 0.170 Uiso 1 1 calc R U . . .
C73 C 0.4229(7) 0.0303(7) 0.7983(7) 0.151(4) Uani 1 1 d . . . . .
H73 H 0.443249 0.004035 0.766556 0.182 Uiso 1 1 calc R U . . .
C74 C 0.4520(7) 0.0244(8) 0.8654(9) 0.183(6) Uani 1 1 d . . . . .
H74 H 0.490987 -0.005261 0.882239 0.220 Uiso 1 1 calc R U . . .
C75 C 0.4186(13) 0.0665(12) 0.9065(11) 0.241(14) Uani 1 1 d . . . . .
H75 H 0.445327 0.072079 0.956071 0.289 Uiso 1 1 calc R U . . .
C76 C 0.3544(13) 0.0995(12) 0.8852(13) 0.254(14) Uani 1 1 d . . . . .
H76 H 0.323874 0.116697 0.912281 0.304 Uiso 1 1 calc R U . . .
C81 C 0.1574(6) 0.8442(5) 0.1574(6) 0.146(4) Uani 1 1 d D . . . .
H81 H 0.202137 0.871335 0.151936 0.175 Uiso 1 1 calc R U . . .
C82 C 0.0773(6) 0.8184(5) 0.1008(5) 0.129(3) Uani 1 1 d D . . . .
H82 H 0.066243 0.826512 0.056426 0.155 Uiso 1 1 calc R U . . .
C83 C 0.0149(5) 0.7809(4) 0.1106(4) 0.116(3) Uani 1 1 d D . . . .
H83 H -0.041524 0.762759 0.072744 0.139 Uiso 1 1 calc R U . . .
C84 C 0.0317(5) 0.7690(5) 0.1735(5) 0.121(3) Uani 1 1 d D . . . .
H84 H -0.012958 0.741565 0.178830 0.145 Uiso 1 1 calc R U . . .
C85 C 0.1108(6) 0.7953(4) 0.2294(4) 0.110(2) Uani 1 1 d D . . . .
H85 H 0.120720 0.787544 0.273758 0.132 Uiso 1 1 calc R U . . .
C86 C 0.1752(5) 0.8323(4) 0.2219(5) 0.116(3) Uani 1 1 d D . . . .
H86 H 0.231571 0.849830 0.260018 0.139 Uiso 1 1 calc R U . . .
C91 C 0.0123(5) 0.3055(4) 0.1110(5) 0.116(3) Uani 1 1 d . . . . .
H91 H -0.046461 0.289083 0.076680 0.139 Uiso 1 1 calc R U . . .
C92 C 0.0376(5) 0.2880(4) 0.1714(5) 0.107(2) Uani 1 1 d . . . . .
H92 H -0.003953 0.259235 0.179006 0.128 Uiso 1 1 calc R U . . .
C93 C 0.1208(6) 0.3100(5) 0.2225(4) 0.123(3) Uani 1 1 d . . . . .
H93 H 0.137384 0.296323 0.264865 0.147 Uiso 1 1 calc R U . . .
C94 C 0.1810(6) 0.3526(6) 0.2116(6) 0.150(5) Uani 1 1 d . . . . .
H94 H 0.239581 0.369669 0.246147 0.180 Uiso 1 1 calc R U . . .
C95 C 0.1521(8) 0.3691(5) 0.1490(8) 0.149(5) Uani 1 1 d . . . . .
H95 H 0.192462 0.398150 0.140558 0.179 Uiso 1 1 calc R U . . .
C96 C 0.0691(8) 0.3462(5) 0.0982(6) 0.134(3) Uani 1 1 d . . . . .
H96 H 0.051677 0.358426 0.055085 0.161 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 B1 123.8(4) . . ?
C18 O2 B2 122.7(4) . . ?
O1 B1 C1 117.1(4) . . ?
O1 B1 C12 119.3(4) . . ?
C1 B1 C12 123.6(4) . . ?
O2 B2 C11 117.2(4) . . ?
O2 B2 C2 119.3(4) . . ?
C11 B2 C2 123.5(4) . . ?
C6 C1 C2 121.4(4) . . ?
C6 C1 B1 117.1(4) . . ?
C2 C1 B1 121.5(4) . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 B2 126.3(4) . . ?
C1 C2 B2 114.9(4) . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 C21 116.9(4) . . ?
C2 C3 C21 124.2(4) . . ?
C5 C4 C3 122.5(5) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 118.3(4) . . ?
C1 C6 C7 119.1(4) . . ?
C5 C6 C7 122.6(4) . . ?
C8 C7 C31 119.9(4) . . ?
C8 C7 C6 121.5(4) . . ?
C31 C7 C6 118.6(4) . . ?
C7 C8 O1 121.5(4) . . ?
C7 C8 C9 125.0(4) . . ?
O1 C8 C9 113.6(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C11 C12 120.3(4) . . ?
C16 C11 B2 118.0(4) . . ?
C12 C11 B2 121.7(4) . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 B1 126.5(4) . . ?
C11 C12 B1 114.7(4) . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 C41 118.2(4) . . ?
C12 C13 C41 122.7(4) . . ?
C15 C14 C13 122.3(4) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 119.5(4) . . ?
C15 C16 C17 121.8(4) . . ?
C11 C16 C17 118.7(4) . . ?
C18 C17 C51 120.0(4) . . ?
C18 C17 C16 120.8(4) . . ?
C51 C17 C16 119.2(4) . . ?
C17 C18 O2 122.7(4) . . ?
C17 C18 C19 126.1(4) . . ?
O2 C18 C19 111.2(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C3 173.2(5) . . ?
C21 C22 C23 177.7(5) . . ?
C28 C23 C24 117.3(4) . . ?
C28 C23 C22 121.3(4) . . ?
C24 C23 C22 121.3(4) . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 122.6(5) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C27 116.8(4) . . ?
C25 C26 C29 123.3(5) . . ?
C27 C26 C29 119.9(5) . . ?
C28 C27 C26 121.2(5) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C23 121.7(5) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
C292 C29 C291 111.0(8) . . ?
C292 C29 C26 111.3(7) . . ?
C29# C29 C26 108.0(12) . . ?
C291 C29 C26 110.2(5) . . ?
C292 C29 C293 106.4(9) . . ?
C291 C29 C293 105.1(7) . . ?
C26 C29 C293 112.7(6) . . ?
C29# C29 C29' 136.0(16) . . ?
C26 C29 C29' 109.0(8) . . ?
C29# C29 C29" 101.8(16) . . ?
C26 C29 C29" 101.8(8) . . ?
C29' C29 C29" 93.2(11) . . ?
C32 C31 C7 176.5(5) . . ?
C31 C32 C33 175.4(5) . . ?
C38 C33 C34 116.9(5) . . ?
C38 C33 C32 123.9(5) . . ?
C34 C33 C32 119.3(5) . . ?
C33 C34 C35 120.9(5) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 122.2(5) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C37 C36 C35 115.6(5) . . ?
C37 C36 C39 124.5(5) . . ?
C35 C36 C39 119.9(5) . . ?
C36 C37 C38 123.0(5) . . ?
C36 C37 H37 118.5 . . ?
C38 C37 H37 118.5 . . ?
C33 C38 C37 121.0(5) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C391 C39 C392 108.2(5) . . ?
C391 C39 C393 106.1(5) . . ?
C392 C39 C393 112.2(5) . . ?
C391 C39 C36 112.5(5) . . ?
C392 C39 C36 108.8(5) . . ?
C393 C39 C36 109.1(4) . . ?
C42 C41 C13 175.8(5) . . ?
C41 C42 C43 178.8(5) . . ?
C48 C43 C44 118.0(4) . . ?
C48 C43 C42 120.7(4) . . ?
C44 C43 C42 121.2(4) . . ?
C45 C44 C43 120.7(4) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 121.7(5) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C47 116.8(4) . . ?
C45 C46 C49 122.9(4) . . ?
C47 C46 C49 120.1(4) . . ?
C48 C47 C46 121.7(4) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C47 C48 C43 121.0(5) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
C491 C49 C493 114.5(6) . . ?
C491 C49 C46 112.1(4) . . ?
C493 C49 C46 107.8(4) . . ?
C491 C49 C492 104.6(5) . . ?
C493 C49 C492 106.6(5) . . ?
C46 C49 C492 111.0(4) . . ?
C52 C51 C17 179.3(5) . . ?
C51 C52 C53 177.3(5) . . ?
C58 C53 C54 117.6(4) . . ?
C58 C53 C52 121.2(4) . . ?
C54 C53 C52 121.2(4) . . ?
C55 C54 C53 120.7(4) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 122.4(5) . . ?
C54 C55 H55 118.8 . . ?
C56 C55 H55 118.8 . . ?
C57 C56 C55 115.8(5) . . ?
C57 C56 C59 122.0(4) . . ?
C55 C56 C59 122.1(4) . . ?
C58 C57 C56 122.6(5) . . ?
C58 C57 H57 118.7 . . ?
C56 C57 H57 118.7 . . ?
C57 C58 C53 120.9(5) . . ?
C57 C58 H58 119.6 . . ?
C53 C58 H58 119.6 . . ?
C592 C59 C593 110.8(6) . . ?
C592 C59 C591 108.2(6) . . ?
C593 C59 C591 105.5(6) . . ?
C592 C59 C56 112.1(5) . . ?
C593 C59 C56 108.0(5) . . ?
C591 C59 C56 112.1(5) . . ?
C29 C291 H29A 109.5 . . ?
C29 C291 H29B 109.5 . . ?
H29A C291 H29B 109.5 . . ?
C29 C291 H29C 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C29 C292 H29D 109.5 . . ?
C29 C292 H29E 109.5 . . ?
H29D C292 H29E 109.5 . . ?
C29 C292 H29F 109.5 . . ?
H29D C292 H29F 109.5 . . ?
H29E C292 H29F 109.5 . . ?
C29 C293 H29G 109.5 . . ?
C29 C293 H29H 109.5 . . ?
H29G C293 H29H 109.5 . . ?
C29 C293 H29I 109.5 . . ?
H29G C293 H29I 109.5 . . ?
H29H C293 H29I 109.5 . . ?
C29 C29' H29J 109.5 . . ?
C29 C29' H29K 109.5 . . ?
H29J C29' H29K 109.5 . . ?
C29 C29' H29L 109.5 . . ?
H29J C29' H29L 109.5 . . ?
H29K C29' H29L 109.5 . . ?
C29 C29" H29M 109.5 . . ?
C29 C29" H29N 109.5 . . ?
H29M C29" H29N 109.5 . . ?
C29 C29" H29O 109.5 . . ?
H29M C29" H29O 109.5 . . ?
H29N C29" H29O 109.5 . . ?
C29 C29# H29P 109.5 . . ?
C29 C29# H29Q 109.5 . . ?
H29P C29# H29Q 109.5 . . ?
C29 C29# H29R 109.5 . . ?
H29P C29# H29R 109.5 . . ?
H29Q C29# H29R 109.5 . . ?
C39 C391 H39A 109.5 . . ?
C39 C391 H39B 109.5 . . ?
H39A C391 H39B 109.5 . . ?
C39 C391 H39C 109.5 . . ?
H39A C391 H39C 109.5 . . ?
H39B C391 H39C 109.5 . . ?
C39 C392 H39D 109.5 . . ?
C39 C392 H39E 109.5 . . ?
H39D C392 H39E 109.5 . . ?
C39 C392 H39F 109.5 . . ?
H39D C392 H39F 109.5 . . ?
H39E C392 H39F 109.5 . . ?
C39 C393 H39G 109.5 . . ?
C39 C393 H39H 109.5 . . ?
H39G C393 H39H 109.5 . . ?
C39 C393 H39I 109.5 . . ?
H39G C393 H39I 109.5 . . ?
H39H C393 H39I 109.5 . . ?
C49 C491 H49A 109.5 . . ?
C49 C491 H49B 109.5 . . ?
H49A C491 H49B 109.5 . . ?
C49 C491 H49C 109.5 . . ?
H49A C491 H49C 109.5 . . ?
H49B C491 H49C 109.5 . . ?
C49 C492 H49D 109.5 . . ?
C49 C492 H49E 109.5 . . ?
H49D C492 H49E 109.5 . . ?
C49 C492 H49F 109.5 . . ?
H49D C492 H49F 109.5 . . ?
H49E C492 H49F 109.5 . . ?
C49 C493 H49G 109.5 . . ?
C49 C493 H49H 109.5 . . ?
H49G C493 H49H 109.5 . . ?
C49 C493 H49I 109.5 . . ?
H49G C493 H49I 109.5 . . ?
H49H C493 H49I 109.5 . . ?
C59 C591 H59A 109.5 . . ?
C59 C591 H59B 109.5 . . ?
H59A C591 H59B 109.5 . . ?
C59 C591 H59C 109.5 . . ?
H59A C591 H59C 109.5 . . ?
H59B C591 H59C 109.5 . . ?
C59 C592 H59D 109.5 . . ?
C59 C592 H59E 109.5 . . ?
H59D C592 H59E 109.5 . . ?
C59 C592 H59F 109.5 . . ?
H59D C592 H59F 109.5 . . ?
H59E C592 H59F 109.5 . . ?
C59 C593 H59G 109.5 . . ?
C59 C593 H59H 109.5 . . ?
H59G C593 H59H 109.5 . . ?
C59 C593 H59I 109.5 . . ?
H59G C593 H59I 109.5 . . ?
H59H C593 H59I 109.5 . . ?
C8A O1A B1A 123.0(4) . . ?
C18A O2A B2A 123.2(4) . . ?
O1A B1A C1A 117.9(4) . . ?
O1A B1A C12A 119.1(4) . . ?
C1A B1A C12A 123.0(4) . . ?
O2A B2A C2A 120.3(4) . . ?
O2A B2A C11A 117.1(4) . . ?
C2A B2A C11A 122.6(4) . . ?
C6A C1A C2A 120.9(4) . . ?
C6A C1A B1A 117.7(4) . . ?
C2A C1A B1A 121.5(4) . . ?
C3A C2A C1A 118.2(4) . . ?
C3A C2A B2A 125.6(4) . . ?
C1A C2A B2A 116.1(4) . . ?
C4A C3A C2A 119.6(4) . . ?
C4A C3A C21A 116.4(4) . . ?
C2A C3A C21A 124.0(4) . . ?
C5A C4A C3A 122.4(4) . . ?
C5A C4A H4A 118.8 . . ?
C3A C4A H4A 118.8 . . ?
C4A C5A C6A 119.0(4) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
C1A C6A C5A 119.9(4) . . ?
C1A C6A C7A 118.8(4) . . ?
C5A C6A C7A 121.3(4) . . ?
C8A C7A C31A 118.0(4) . . ?
C8A C7A C6A 121.3(4) . . ?
C31A C7A C6A 120.7(4) . . ?
O1A C8A C7A 121.3(4) . . ?
O1A C8A C9A 112.7(4) . . ?
C7A C8A C9A 126.1(5) . . ?
C8A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C16A C11A C12A 120.7(4) . . ?
C16A C11A B2A 117.9(4) . . ?
C12A C11A B2A 121.4(4) . . ?
C13A C12A C11A 118.0(4) . . ?
C13A C12A B1A 126.6(4) . . ?
C11A C12A B1A 115.4(4) . . ?
C14A C13A C12A 120.0(4) . . ?
C14A C13A C41A 116.9(4) . . ?
C12A C13A C41A 123.1(4) . . ?
C15A C14A C13A 121.7(4) . . ?
C15A C14A H14A 119.2 . . ?
C13A C14A H14A 119.2 . . ?
C14A C15A C16A 119.9(4) . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C11A C16A C15A 119.6(4) . . ?
C11A C16A C17A 119.3(4) . . ?
C15A C16A C17A 121.1(4) . . ?
C18A C17A C51A 119.9(4) . . ?
C18A C17A C16A 119.8(4) . . ?
C51A C17A C16A 120.2(4) . . ?
O2A C18A C17A 122.6(4) . . ?
O2A C18A C19A 111.7(4) . . ?
C17A C18A C19A 125.7(4) . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C22A C21A C3A 174.1(5) . . ?
C21A C22A C23A 179.0(5) . . ?
C24A C23A C28A 117.5(4) . . ?
C24A C23A C22A 122.5(4) . . ?
C28A C23A C22A 120.0(4) . . ?
C23A C24A C25A 121.1(4) . . ?
C23A C24A H24A 119.4 . . ?
C25A C24A H24A 119.4 . . ?
C24A C25A C26A 121.7(4) . . ?
C24A C25A H25A 119.2 . . ?
C26A C25A H25A 119.2 . . ?
C27A C26A C25A 116.5(4) . . ?
C27A C26A C29A 121.9(4) . . ?
C25A C26A C29A 121.5(4) . . ?
C28A C27A C26A 122.0(4) . . ?
C28A C27A H27A 119.0 . . ?
C26A C27A H27A 119.0 . . ?
C27A C28A C23A 121.1(4) . . ?
C27A C28A H28A 119.4 . . ?
C23A C28A H28A 119.4 . . ?
C294 C29A C296 117.9(9) . . ?
C298 C29A C297 113.7(11) . . ?
C298 C29A C26A 113.9(7) . . ?
C294 C29A C26A 106.3(5) . . ?
C296 C29A C26A 111.2(5) . . ?
C297 C29A C26A 113.6(7) . . ?
C294 C29A C295 107.8(7) . . ?
C296 C29A C295 105.5(7) . . ?
C26A C29A C295 107.7(5) . . ?
C298 C29A C299 102.8(10) . . ?
C297 C29A C299 102.1(9) . . ?
C26A C29A C299 109.3(5) . . ?
C32A C31A C7A 178.0(5) . . ?
C31A C32A C33A 177.8(5) . . ?
C34A C33A C38A 117.1(4) . . ?
C34A C33A C32A 122.2(4) . . ?
C38A C33A C32A 120.8(4) . . ?
C35A C34A C33A 121.3(5) . . ?
C35A C34A H34A 119.4 . . ?
C33A C34A H34A 119.4 . . ?
C34A C35A C36A 121.6(5) . . ?
C34A C35A H35A 119.2 . . ?
C36A C35A H35A 119.2 . . ?
C37A C36A C35A 116.8(5) . . ?
C37A C36A C39A 122.9(5) . . ?
C35A C36A C39A 120.2(5) . . ?
C36A C37A C38A 122.3(5) . . ?
C36A C37A H37A 118.8 . . ?
C38A C37A H37A 118.8 . . ?
C37A C38A C33A 120.8(5) . . ?
C37A C38A H38A 119.6 . . ?
C33A C38A H38A 119.6 . . ?
C396 C39A C395 110.5(9) . . ?
C397 C39A C398 109.8(11) . . ?
C397 C39A C36A 113.1(8) . . ?
C396 C39A C36A 114.1(6) . . ?
C395 C39A C36A 111.5(6) . . ?
C398 C39A C36A 106.7(7) . . ?
C397 C39A C399 109.7(11) . . ?
C398 C39A C399 108.1(11) . . ?
C36A C39A C399 109.4(7) . . ?
C396 C39A C394 106.6(8) . . ?
C395 C39A C394 105.3(9) . . ?
C36A C39A C394 108.4(6) . . ?
C42A C41A C13A 174.7(5) . . ?
C41A C42A C43A 178.0(5) . . ?
C44A C43A C48A 118.4(4) . . ?
C44A C43A C42A 120.7(4) . . ?
C48A C43A C42A 120.9(4) . . ?
C45A C44A C43A 120.3(4) . . ?
C45A C44A H44A 119.8 . . ?
C43A C44A H44A 119.8 . . ?
C44A C45A C46A 122.4(4) . . ?
C44A C45A H45A 118.8 . . ?
C46A C45A H45A 118.8 . . ?
C47A C46A C45A 116.3(4) . . ?
C47A C46A C49A 121.9(4) . . ?
C45A C46A C49A 121.8(4) . . ?
C48A C47A C46A 122.5(4) . . ?
C48A C47A H47A 118.8 . . ?
C46A C47A H47A 118.8 . . ?
C47A C48A C43A 120.1(4) . . ?
C47A C48A H48A 119.9 . . ?
C43A C48A H48A 119.9 . . ?
C494 C49A C495 108.3(7) . . ?
C494 C49A C496 109.5(6) . . ?
C495 C49A C496 108.5(6) . . ?
C497 C49A C46A 110.9(11) . . ?
C494 C49A C46A 110.5(4) . . ?
C495 C49A C46A 107.9(4) . . ?
C496 C49A C46A 112.2(4) . . ?
C497 C49A C498 110.6(17) . . ?
C46A C49A C498 110.7(10) . . ?
C497 C49A C499 111(2) . . ?
C46A C49A C499 107.9(10) . . ?
C498 C49A C499 105.1(17) . . ?
C52A C51A C17A 177.4(5) . . ?
C51A C52A C53A 176.9(6) . . ?
C58A C53A C54A 116.6(5) . . ?
C58A C53A C52A 123.9(5) . . ?
C54A C53A C52A 119.5(5) . . ?
C55A C54A C53A 121.3(6) . . ?
C55A C54A H54A 119.3 . . ?
C53A C54A H54A 119.3 . . ?
C56A C55A C54A 122.0(6) . . ?
C56A C55A H55A 119.0 . . ?
C54A C55A H55A 119.0 . . ?
C55A C56A C57A 115.7(5) . . ?
C55A C56A C59A 120.7(5) . . ?
C57A C56A C59A 123.5(5) . . ?
C56A C57A C58A 123.2(5) . . ?
C56A C57A H57A 118.4 . . ?
C58A C57A H57A 118.4 . . ?
C53A C58A C57A 121.0(5) . . ?
C53A C58A H58A 119.5 . . ?
C57A C58A H58A 119.5 . . ?
C595 C59A C596 107.1(6) . . ?
C595 C59A C56A 112.7(5) . . ?
C596 C59A C56A 108.1(5) . . ?
C595 C59A C594 106.2(5) . . ?
C596 C59A C594 111.8(6) . . ?
C56A C59A C594 110.8(5) . . ?
C29A C294 H29S 109.5 . . ?
C29A C294 H29T 109.5 . . ?
H29S C294 H29T 109.5 . . ?
C29A C294 H29U 109.5 . . ?
H29S C294 H29U 109.5 . . ?
H29T C294 H29U 109.5 . . ?
C29A C295 H29V 109.5 . . ?
C29A C295 H29W 109.5 . . ?
H29V C295 H29W 109.5 . . ?
C29A C295 H29$ 109.5 . . ?
H29V C295 H29$ 109.5 . . ?
H29W C295 H29$ 109.5 . . ?
C29A C296 H2A9 109.5 . . ?
C29A C296 H2B9 109.5 . . ?
H2A9 C296 H2B9 109.5 . . ?
C29A C296 H2C9 109.5 . . ?
H2A9 C296 H2C9 109.5 . . ?
H2B9 C296 H2C9 109.5 . . ?
C29A C297 H2D9 109.5 . . ?
C29A C297 H2E9 109.5 . . ?
H2D9 C297 H2E9 109.5 . . ?
C29A C297 H2F9 109.5 . . ?
H2D9 C297 H2F9 109.5 . . ?
H2E9 C297 H2F9 109.5 . . ?
C29A C298 H2G9 109.5 . . ?
C29A C298 H2H9 109.5 . . ?
H2G9 C298 H2H9 109.5 . . ?
C29A C298 H2I9 109.5 . . ?
H2G9 C298 H2I9 109.5 . . ?
H2H9 C298 H2I9 109.5 . . ?
C29A C299 H2J9 109.5 . . ?
C29A C299 H2K9 109.5 . . ?
H2J9 C299 H2K9 109.5 . . ?
C29A C299 H2L9 109.5 . . ?
H2J9 C299 H2L9 109.5 . . ?
H2K9 C299 H2L9 109.5 . . ?
C39A C394 H39J 109.5 . . ?
C39A C394 H39K 109.5 . . ?
H39J C394 H39K 109.5 . . ?
C39A C394 H39L 109.5 . . ?
H39J C394 H39L 109.5 . . ?
H39K C394 H39L 109.5 . . ?
C39A C395 H39M 109.5 . . ?
C39A C395 H39N 109.5 . . ?
H39M C395 H39N 109.5 . . ?
C39A C395 H39O 109.5 . . ?
H39M C395 H39O 109.5 . . ?
H39N C395 H39O 109.5 . . ?
C39A C396 H39P 109.5 . . ?
C39A C396 H39Q 109.5 . . ?
H39P C396 H39Q 109.5 . . ?
C39A C396 H39R 109.5 . . ?
H39P C396 H39R 109.5 . . ?
H39Q C396 H39R 109.5 . . ?
C39A C397 H39S 109.5 . . ?
C39A C397 H39T 109.5 . . ?
H39S C397 H39T 109.5 . . ?
C39A C397 H39U 109.5 . . ?
H39S C397 H39U 109.5 . . ?
H39T C397 H39U 109.5 . . ?
C39A C398 H39V 109.5 . . ?
C39A C398 H39W 109.5 . . ?
H39V C398 H39W 109.5 . . ?
C39A C398 H39$ 109.5 . . ?
H39V C398 H39$ 109.5 . . ?
H39W C398 H39$ 109.5 . . ?
C39A C399 H39# 109.5 . . ?
C39A C399 H39' 109.5 . . ?
H39# C399 H39' 109.5 . . ?
C39A C399 H39" 109.5 . . ?
H39# C399 H39" 109.5 . . ?
H39' C399 H39" 109.5 . . ?
C49A C494 H49J 109.5 . . ?
C49A C494 H49K 109.5 . . ?
H49J C494 H49K 109.5 . . ?
C49A C494 H49L 109.5 . . ?
H49J C494 H49L 109.5 . . ?
H49K C494 H49L 109.5 . . ?
C49A C495 H49M 109.5 . . ?
C49A C495 H49N 109.5 . . ?
H49M C495 H49N 109.5 . . ?
C49A C495 H49O 109.5 . . ?
H49M C495 H49O 109.5 . . ?
H49N C495 H49O 109.5 . . ?
C49A C496 H49P 109.5 . . ?
C49A C496 H49Q 109.5 . . ?
H49P C496 H49Q 109.5 . . ?
C49A C496 H49R 109.5 . . ?
H49P C496 H49R 109.5 . . ?
H49Q C496 H49R 109.5 . . ?
C49A C497 H49S 109.5 . . ?
C49A C497 H49T 109.5 . . ?
H49S C497 H49T 109.5 . . ?
C49A C497 H49U 109.5 . . ?
H49S C497 H49U 109.5 . . ?
H49T C497 H49U 109.5 . . ?
C49A C498 H49V 109.5 . . ?
C49A C498 H49W 109.5 . . ?
H49V C498 H49W 109.5 . . ?
C49A C498 H49X 109.5 . . ?
H49V C498 H49X 109.5 . . ?
H49W C498 H49X 109.5 . . ?
C49A C499 H49Y 109.5 . . ?
C49A C499 H49Z 109.5 . . ?
H49Y C499 H49Z 109.5 . . ?
C49A C499 H49" 109.5 . . ?
H49Y C499 H49" 109.5 . . ?
H49Z C499 H49" 109.5 . . ?
C59A C594 H59J 109.5 . . ?
C59A C594 H59K 109.5 . . ?
H59J C594 H59K 109.5 . . ?
C59A C594 H59L 109.5 . . ?
H59J C594 H59L 109.5 . . ?
H59K C594 H59L 109.5 . . ?
C59A C595 H59M 109.5 . . ?
C59A C595 H59N 109.5 . . ?
H59M C595 H59N 109.5 . . ?
C59A C595 H59O 109.5 . . ?
H59M C595 H59O 109.5 . . ?
H59N C595 H59O 109.5 . . ?
C59A C596 H59P 109.5 . . ?
C59A C596 H59Q 109.5 . . ?
H59P C596 H59Q 109.5 . . ?
C59A C596 H59R 109.5 . . ?
H59P C596 H59R 109.5 . . ?
H59Q C596 H59R 109.5 . . ?
C66 C61 C62 120.0(9) . . ?
C66 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 120.5(9) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C62 118.8(8) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
C65 C64 C63 123.5(8) . . ?
C65 C64 H64 118.2 . . ?
C63 C64 H64 118.2 . . ?
C64 C65 C66 117.8(9) . . ?
C64 C65 H65 121.1 . . ?
C66 C65 H65 121.1 . . ?
C61 C66 C65 119.3(9) . . ?
C61 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C72 C71 C76 122.2(16) . . ?
C72 C71 H71 118.9 . . ?
C76 C71 H71 118.9 . . ?
C71 C72 C73 120.7(12) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C72 C73 C74 122.8(13) . . ?
C72 C73 H73 118.6 . . ?
C74 C73 H73 118.6 . . ?
C73 C74 C75 112.7(16) . . ?
C73 C74 H74 123.6 . . ?
C75 C74 H74 123.6 . . ?
C76 C75 C74 128(3) . . ?
C76 C75 H75 116.1 . . ?
C74 C75 H75 116.1 . . ?
C75 C76 C71 112(2) . . ?
C75 C76 H76 124.1 . . ?
C71 C76 H76 124.1 . . ?
C82 C81 C86 122.4(8) . . ?
C82 C81 H81 118.8 . . ?
C86 C81 H81 118.8 . . ?
C83 C82 C81 117.4(8) . . ?
C83 C82 H82 121.3 . . ?
C81 C82 H82 121.3 . . ?
C84 C83 C82 120.8(8) . . ?
C84 C83 H83 119.6 . . ?
C82 C83 H83 119.6 . . ?
C83 C84 C85 121.5(7) . . ?
C83 C84 H84 119.2 . . ?
C85 C84 H84 119.2 . . ?
C86 C85 C84 119.8(7) . . ?
C86 C85 H85 120.1 . . ?
C84 C85 H85 120.1 . . ?
C85 C86 C81 118.2(8) . . ?
C85 C86 H86 120.9 . . ?
C81 C86 H86 120.9 . . ?
C92 C91 C96 120.8(9) . . ?
C92 C91 H91 119.6 . . ?
C96 C91 H91 119.6 . . ?
C91 C92 C93 122.2(8) . . ?
C91 C92 H92 118.9 . . ?
C93 C92 H92 118.9 . . ?
C92 C93 C94 118.7(10) . . ?
C92 C93 H93 120.6 . . ?
C94 C93 H93 120.6 . . ?
C95 C94 C93 117.0(10) . . ?
C95 C94 H94 121.5 . . ?
C93 C94 H94 121.5 . . ?
C96 C95 C94 123.7(11) . . ?
C96 C95 H95 118.1 . . ?
C94 C95 H95 118.1 . . ?
C91 C96 C95 117.6(11) . . ?
C91 C96 H96 121.2 . . ?
C95 C96 H96 121.2 . . ?
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
O1 C8 1.354(5) . ?
O1 B1 1.381(5) . ?
O2 C18 1.367(5) . ?
O2 B2 1.384(6) . ?
B1 C1 1.552(6) . ?
B1 C12 1.557(7) . ?
B2 C11 1.548(6) . ?
B2 C2 1.558(7) . ?
C1 C6 1.409(6) . ?
C1 C2 1.416(6) . ?
C2 C3 1.413(6) . ?
C3 C4 1.396(6) . ?
C3 C21 1.436(6) . ?
C4 C5 1.371(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.460(6) . ?
C7 C8 1.351(6) . ?
C7 C31 1.434(6) . ?
C8 C9 1.491(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C16 1.415(6) . ?
C11 C12 1.420(6) . ?
C12 C13 1.413(5) . ?
C13 C14 1.405(6) . ?
C13 C41 1.436(6) . ?
C14 C15 1.367(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.466(6) . ?
C17 C18 1.353(6) . ?
C17 C51 1.448(6) . ?
C18 C19 1.500(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.202(6) . ?
C22 C23 1.434(6) . ?
C23 C28 1.381(6) . ?
C23 C24 1.392(6) . ?
C24 C25 1.376(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(6) . ?
C26 C29 1.548(7) . ?
C27 C28 1.380(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C292 1.420(13) . ?
C29 C29# 1.46(3) . ?
C29 C291 1.532(9) . ?
C29 C293 1.547(12) . ?
C29 C29' 1.67(2) . ?
C29 C29" 1.71(2) . ?
C31 C32 1.180(6) . ?
C32 C33 1.454(7) . ?
C33 C38 1.358(6) . ?
C33 C34 1.370(6) . ?
C34 C35 1.389(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.341(7) . ?
C36 C39 1.548(7) . ?
C37 C38 1.397(7) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C391 1.496(8) . ?
C39 C392 1.513(7) . ?
C39 C393 1.518(7) . ?
C41 C42 1.195(6) . ?
C42 C43 1.446(6) . ?
C43 C48 1.379(6) . ?
C43 C44 1.386(6) . ?
C44 C45 1.386(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(6) . ?
C46 C49 1.536(6) . ?
C47 C48 1.377(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C491 1.484(7) . ?
C49 C493 1.509(7) . ?
C49 C492 1.550(7) . ?
C51 C52 1.174(6) . ?
C52 C53 1.440(7) . ?
C53 C58 1.380(6) . ?
C53 C54 1.381(6) . ?
C54 C55 1.376(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.376(6) . ?
C56 C59 1.536(7) . ?
C57 C58 1.375(7) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C592 1.480(8) . ?
C59 C593 1.494(9) . ?
C59 C591 1.518(8) . ?
C291 H29A 0.9800 . ?
C291 H29B 0.9800 . ?
C291 H29C 0.9800 . ?
C292 H29D 0.9800 . ?
C292 H29E 0.9800 . ?
C292 H29F 0.9800 . ?
C293 H29G 0.9800 . ?
C293 H29H 0.9800 . ?
C293 H29I 0.9800 . ?
C29' H29J 0.9800 . ?
C29' H29K 0.9800 . ?
C29' H29L 0.9800 . ?
C29" H29M 0.9800 . ?
C29" H29N 0.9800 . ?
C29" H29O 0.9800 . ?
C29# H29P 0.9800 . ?
C29# H29Q 0.9800 . ?
C29# H29R 0.9800 . ?
C391 H39A 0.9800 . ?
C391 H39B 0.9800 . ?
C391 H39C 0.9800 . ?
C392 H39D 0.9800 . ?
C392 H39E 0.9800 . ?
C392 H39F 0.9800 . ?
C393 H39G 0.9800 . ?
C393 H39H 0.9800 . ?
C393 H39I 0.9800 . ?
C491 H49A 0.9800 . ?
C491 H49B 0.9800 . ?
C491 H49C 0.9800 . ?
C492 H49D 0.9800 . ?
C492 H49E 0.9800 . ?
C492 H49F 0.9800 . ?
C493 H49G 0.9800 . ?
C493 H49H 0.9800 . ?
C493 H49I 0.9800 . ?
C591 H59A 0.9800 . ?
C591 H59B 0.9800 . ?
C591 H59C 0.9800 . ?
C592 H59D 0.9800 . ?
C592 H59E 0.9800 . ?
C592 H59F 0.9800 . ?
C593 H59G 0.9800 . ?
C593 H59H 0.9800 . ?
C593 H59I 0.9800 . ?
O1A C8A 1.359(5) . ?
O1A B1A 1.379(6) . ?
O2A C18A 1.360(5) . ?
O2A B2A 1.374(6) . ?
B1A C1A 1.534(6) . ?
B1A C12A 1.563(7) . ?
B2A C2A 1.548(7) . ?
B2A C11A 1.551(6) . ?
C1A C6A 1.405(6) . ?
C1A C2A 1.421(6) . ?
C2A C3A 1.408(6) . ?
C3A C4A 1.404(6) . ?
C3A C21A 1.442(6) . ?
C4A C5A 1.371(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.408(6) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.455(6) . ?
C7A C8A 1.368(6) . ?
C7A C31A 1.429(6) . ?
C8A C9A 1.493(6) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C11A C16A 1.403(6) . ?
C11A C12A 1.426(6) . ?
C12A C13A 1.412(5) . ?
C13A C14A 1.397(6) . ?
C13A C41A 1.448(6) . ?
C14A C15A 1.371(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.404(6) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.468(6) . ?
C17A C18A 1.367(6) . ?
C17A C51A 1.454(6) . ?
C18A C19A 1.496(6) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C21A C22A 1.186(6) . ?
C22A C23A 1.446(6) . ?
C23A C24A 1.381(6) . ?
C23A C28A 1.387(6) . ?
C24A C25A 1.386(6) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.393(6) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.384(6) . ?
C26A C29A 1.532(6) . ?
C27A C28A 1.381(6) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C29A C298 1.470(15) . ?
C29A C294 1.475(10) . ?
C29A C296 1.483(11) . ?
C29A C297 1.496(15) . ?
C29A C295 1.601(9) . ?
C29A C299 1.653(13) . ?
C31A C32A 1.187(6) . ?
C32A C33A 1.451(6) . ?
C33A C34A 1.383(6) . ?
C33A C38A 1.389(6) . ?
C34A C35A 1.382(6) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.381(6) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.372(6) . ?
C36A C39A 1.541(7) . ?
C37A C38A 1.377(6) . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
C39A C397 1.484(17) . ?
C39A C396 1.495(12) . ?
C39A C395 1.529(13) . ?
C39A C398 1.547(16) . ?
C39A C399 1.544(16) . ?
C39A C394 1.581(13) . ?
C41A C42A 1.196(6) . ?
C42A C43A 1.443(6) . ?
C43A C44A 1.389(6) . ?
C43A C48A 1.391(6) . ?
C44A C45A 1.380(6) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.392(6) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.386(6) . ?
C46A C49A 1.533(6) . ?
C47A C48A 1.385(6) . ?
C47A H47A 0.9500 . ?
C48A H48A 0.9500 . ?
C49A C497 1.50(3) . ?
C49A C494 1.492(9) . ?
C49A C495 1.516(9) . ?
C49A C496 1.514(8) . ?
C49A C498 1.54(3) . ?
C49A C499 1.58(3) . ?
C51A C52A 1.184(6) . ?
C52A C53A 1.444(7) . ?
C53A C58A 1.350(7) . ?
C53A C54A 1.389(7) . ?
C54A C55A 1.391(8) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.358(8) . ?
C55A H55A 0.9500 . ?
C56A C57A 1.365(7) . ?
C56A C59A 1.516(7) . ?
C57A C58A 1.388(7) . ?
C57A H57A 0.9500 . ?
C58A H58A 0.9500 . ?
C59A C595 1.505(8) . ?
C59A C596 1.513(7) . ?
C59A C594 1.537(8) . ?
C294 H29S 0.9800 . ?
C294 H29T 0.9800 . ?
C294 H29U 0.9800 . ?
C295 H29V 0.9800 . ?
C295 H29W 0.9800 . ?
C295 H29$ 0.9800 . ?
C296 H2A9 0.9800 . ?
C296 H2B9 0.9800 . ?
C296 H2C9 0.9800 . ?
C297 H2D9 0.9800 . ?
C297 H2E9 0.9800 . ?
C297 H2F9 0.9800 . ?
C298 H2G9 0.9800 . ?
C298 H2H9 0.9800 . ?
C298 H2I9 0.9800 . ?
C299 H2J9 0.9800 . ?
C299 H2K9 0.9800 . ?
C299 H2L9 0.9800 . ?
C394 H39J 0.9800 . ?
C394 H39K 0.9800 . ?
C394 H39L 0.9800 . ?
C395 H39M 0.9800 . ?
C395 H39N 0.9800 . ?
C395 H39O 0.9800 . ?
C396 H39P 0.9800 . ?
C396 H39Q 0.9800 . ?
C396 H39R 0.9800 . ?
C397 H39S 0.9800 . ?
C397 H39T 0.9800 . ?
C397 H39U 0.9800 . ?
C398 H39V 0.9800 . ?
C398 H39W 0.9800 . ?
C398 H39$ 0.9800 . ?
C399 H39# 0.9800 . ?
C399 H39' 0.9800 . ?
C399 H39" 0.9800 . ?
C494 H49J 0.9800 . ?
C494 H49K 0.9800 . ?
C494 H49L 0.9800 . ?
C495 H49M 0.9800 . ?
C495 H49N 0.9800 . ?
C495 H49O 0.9800 . ?
C496 H49P 0.9800 . ?
C496 H49Q 0.9800 . ?
C496 H49R 0.9800 . ?
C497 H49S 0.9800 . ?
C497 H49T 0.9800 . ?
C497 H49U 0.9800 . ?
C498 H49V 0.9800 . ?
C498 H49W 0.9800 . ?
C498 H49X 0.9800 . ?
C499 H49Y 0.9800 . ?
C499 H49Z 0.9800 . ?
C499 H49" 0.9800 . ?
C594 H59J 0.9800 . ?
C594 H59K 0.9800 . ?
C594 H59L 0.9800 . ?
C595 H59M 0.9800 . ?
C595 H59N 0.9800 . ?
C595 H59O 0.9800 . ?
C596 H59P 0.9800 . ?
C596 H59Q 0.9800 . ?
C596 H59R 0.9800 . ?
C61 C66 1.349(12) . ?
C61 C62 1.379(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.348(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.340(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.335(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.410(12) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.294(12) . ?
C71 C76 1.43(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.329(13) . ?
C72 H72 0.9500 . ?
C73 C74 1.364(13) . ?
C73 H73 0.9500 . ?
C74 C75 1.39(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.31(3) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.371(8) . ?
C81 C86 1.374(8) . ?
C81 H81 0.9500 . ?
C82 C83 1.347(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.345(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.356(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.342(7) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C92 1.334(10) . ?
C91 C96 1.348(10) . ?
C91 H91 0.9500 . ?
C92 C93 1.361(10) . ?
C92 H92 0.9500 . ?
C93 C94 1.387(13) . ?
C93 H93 0.9500 . ?
C94 C95 1.366(14) . ?
C94 H94 0.9500 . ?
C95 C96 1.357(13) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 O1 B1 C1 -0.7(6) . . . . ?
C8 O1 B1 C12 179.1(4) . . . . ?
C18 O2 B2 C11 -0.9(6) . . . . ?
C18 O2 B2 C2 178.6(4) . . . . ?
O1 B1 C1 C6 0.3(5) . . . . ?
C12 B1 C1 C6 -179.4(4) . . . . ?
O1 B1 C1 C2 -179.0(4) . . . . ?
C12 B1 C1 C2 1.2(6) . . . . ?
C6 C1 C2 C3 0.0(6) . . . . ?
B1 C1 C2 C3 179.3(4) . . . . ?
C6 C1 C2 B2 179.3(4) . . . . ?
B1 C1 C2 B2 -1.4(5) . . . . ?
O2 B2 C2 C3 -0.5(6) . . . . ?
C11 B2 C2 C3 179.0(4) . . . . ?
O2 B2 C2 C1 -179.7(4) . . . . ?
C11 B2 C2 C1 -0.3(6) . . . . ?
C1 C2 C3 C4 1.4(6) . . . . ?
B2 C2 C3 C4 -177.8(4) . . . . ?
C1 C2 C3 C21 -175.8(4) . . . . ?
B2 C2 C3 C21 4.9(7) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C21 C3 C4 C5 175.9(4) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C2 C1 C6 C5 -1.3(6) . . . . ?
B1 C1 C6 C5 179.4(4) . . . . ?
C2 C1 C6 C7 178.7(4) . . . . ?
B1 C1 C6 C7 -0.6(5) . . . . ?
C4 C5 C6 C1 1.2(6) . . . . ?
C4 C5 C6 C7 -178.8(4) . . . . ?
C1 C6 C7 C8 1.3(6) . . . . ?
C5 C6 C7 C8 -178.7(4) . . . . ?
C1 C6 C7 C31 -177.6(4) . . . . ?
C5 C6 C7 C31 2.4(6) . . . . ?
C31 C7 C8 O1 177.2(4) . . . . ?
C6 C7 C8 O1 -1.7(6) . . . . ?
C31 C7 C8 C9 -2.4(7) . . . . ?
C6 C7 C8 C9 178.6(4) . . . . ?
B1 O1 C8 C7 1.4(6) . . . . ?
B1 O1 C8 C9 -178.9(4) . . . . ?
O2 B2 C11 C16 0.8(5) . . . . ?
C2 B2 C11 C16 -178.6(4) . . . . ?
O2 B2 C11 C12 -178.1(4) . . . . ?
C2 B2 C11 C12 2.4(6) . . . . ?
C16 C11 C12 C13 0.0(6) . . . . ?
B2 C11 C12 C13 178.9(4) . . . . ?
C16 C11 C12 B1 178.6(4) . . . . ?
B2 C11 C12 B1 -2.5(5) . . . . ?
O1 B1 C12 C13 -0.4(6) . . . . ?
C1 B1 C12 C13 179.4(4) . . . . ?
O1 B1 C12 C11 -178.9(4) . . . . ?
C1 B1 C12 C11 0.8(6) . . . . ?
C11 C12 C13 C14 1.1(6) . . . . ?
B1 C12 C13 C14 -177.3(4) . . . . ?
C11 C12 C13 C41 -178.4(4) . . . . ?
B1 C12 C13 C41 3.2(6) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C41 C13 C14 C15 178.8(4) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C14 C15 C16 C11 1.8(6) . . . . ?
C14 C15 C16 C17 -177.8(4) . . . . ?
C12 C11 C16 C15 -1.4(6) . . . . ?
B2 C11 C16 C15 179.6(4) . . . . ?
C12 C11 C16 C17 178.2(4) . . . . ?
B2 C11 C16 C17 -0.8(5) . . . . ?
C15 C16 C17 C18 -179.6(4) . . . . ?
C11 C16 C17 C18 0.9(6) . . . . ?
C15 C16 C17 C51 2.3(6) . . . . ?
C11 C16 C17 C51 -177.3(4) . . . . ?
C51 C17 C18 O2 177.2(4) . . . . ?
C16 C17 C18 O2 -0.9(6) . . . . ?
C51 C17 C18 C19 -1.8(7) . . . . ?
C16 C17 C18 C19 180.0(4) . . . . ?
B2 O2 C18 C17 1.0(6) . . . . ?
B2 O2 C18 C19 -179.8(4) . . . . ?
C28 C23 C24 C25 -1.0(7) . . . . ?
C22 C23 C24 C25 179.7(5) . . . . ?
C23 C24 C25 C26 1.3(9) . . . . ?
C24 C25 C26 C27 -0.5(8) . . . . ?
C24 C25 C26 C29 179.2(5) . . . . ?
C25 C26 C27 C28 -0.6(7) . . . . ?
C29 C26 C27 C28 179.7(5) . . . . ?
C26 C27 C28 C23 0.9(8) . . . . ?
C24 C23 C28 C27 -0.1(7) . . . . ?
C22 C23 C28 C27 179.2(4) . . . . ?
C25 C26 C29 C292 114.4(10) . . . . ?
C27 C26 C29 C292 -65.9(10) . . . . ?
C25 C26 C29 C29# -50.0(17) . . . . ?
C27 C26 C29 C29# 129.8(16) . . . . ?
C25 C26 C29 C291 -122.1(7) . . . . ?
C27 C26 C29 C291 57.6(7) . . . . ?
C25 C26 C29 C293 -5.0(10) . . . . ?
C27 C26 C29 C293 174.7(8) . . . . ?
C25 C26 C29 C29' 154.3(10) . . . . ?
C27 C26 C29 C29' -26.0(11) . . . . ?
C25 C26 C29 C29" 56.7(11) . . . . ?
C27 C26 C29 C29" -123.5(10) . . . . ?
C38 C33 C34 C35 6.4(8) . . . . ?
C32 C33 C34 C35 -174.8(5) . . . . ?
C33 C34 C35 C36 -1.3(9) . . . . ?
C34 C35 C36 C37 -4.5(8) . . . . ?
C34 C35 C36 C39 177.0(5) . . . . ?
C35 C36 C37 C38 5.3(8) . . . . ?
C39 C36 C37 C38 -176.3(5) . . . . ?
C34 C33 C38 C37 -5.7(8) . . . . ?
C32 C33 C38 C37 175.5(5) . . . . ?
C36 C37 C38 C33 -0.3(8) . . . . ?
C37 C36 C39 C391 -1.4(8) . . . . ?
C35 C36 C39 C391 176.9(5) . . . . ?
C37 C36 C39 C392 118.4(6) . . . . ?
C35 C36 C39 C392 -63.2(7) . . . . ?
C37 C36 C39 C393 -118.9(6) . . . . ?
C35 C36 C39 C393 59.5(7) . . . . ?
C48 C43 C44 C45 1.1(7) . . . . ?
C42 C43 C44 C45 -178.6(4) . . . . ?
C43 C44 C45 C46 -0.5(7) . . . . ?
C44 C45 C46 C47 -0.2(7) . . . . ?
C44 C45 C46 C49 175.7(4) . . . . ?
C45 C46 C47 C48 0.3(7) . . . . ?
C49 C46 C47 C48 -175.7(4) . . . . ?
C46 C47 C48 C43 0.4(7) . . . . ?
C44 C43 C48 C47 -1.0(7) . . . . ?
C42 C43 C48 C47 178.7(4) . . . . ?
C45 C46 C49 C491 27.5(7) . . . . ?
C47 C46 C49 C491 -156.8(6) . . . . ?
C45 C46 C49 C493 -99.4(6) . . . . ?
C47 C46 C49 C493 76.3(7) . . . . ?
C45 C46 C49 C492 144.1(5) . . . . ?
C47 C46 C49 C492 -40.1(6) . . . . ?
C58 C53 C54 C55 -1.1(7) . . . . ?
C52 C53 C54 C55 176.4(5) . . . . ?
C53 C54 C55 C56 0.0(8) . . . . ?
C54 C55 C56 C57 1.5(7) . . . . ?
C54 C55 C56 C59 -177.0(5) . . . . ?
C55 C56 C57 C58 -1.9(8) . . . . ?
C59 C56 C57 C58 176.6(5) . . . . ?
C56 C57 C58 C53 0.8(8) . . . . ?
C54 C53 C58 C57 0.7(7) . . . . ?
C52 C53 C58 C57 -176.8(5) . . . . ?
C57 C56 C59 C592 145.1(6) . . . . ?
C55 C56 C59 C592 -36.5(8) . . . . ?
C57 C56 C59 C593 -92.6(7) . . . . ?
C55 C56 C59 C593 85.7(7) . . . . ?
C57 C56 C59 C591 23.2(8) . . . . ?
C55 C56 C59 C591 -158.5(6) . . . . ?
C8A O1A B1A C1A 0.8(6) . . . . ?
C8A O1A B1A C12A 179.7(4) . . . . ?
C18A O2A B2A C2A -178.4(3) . . . . ?
C18A O2A B2A C11A 1.9(6) . . . . ?
O1A B1A C1A C6A -0.4(6) . . . . ?
C12A B1A C1A C6A -179.2(4) . . . . ?
O1A B1A C1A C2A -179.9(4) . . . . ?
C12A B1A C1A C2A 1.2(6) . . . . ?
C6A C1A C2A C3A -0.3(6) . . . . ?
B1A C1A C2A C3A 179.2(4) . . . . ?
C6A C1A C2A B2A -179.5(4) . . . . ?
B1A C1A C2A B2A 0.0(5) . . . . ?
O2A B2A C2A C3A 0.9(6) . . . . ?
C11A B2A C2A C3A -179.5(4) . . . . ?
O2A B2A C2A C1A -180.0(4) . . . . ?
C11A B2A C2A C1A -0.3(6) . . . . ?
C1A C2A C3A C4A 0.1(6) . . . . ?
B2A C2A C3A C4A 179.2(4) . . . . ?
C1A C2A C3A C21A -178.6(4) . . . . ?
B2A C2A C3A C21A 0.6(6) . . . . ?
C2A C3A C4A C5A 0.7(6) . . . . ?
C21A C3A C4A C5A 179.5(4) . . . . ?
C3A C4A C5A C6A -1.2(6) . . . . ?
C2A C1A C6A C5A -0.2(6) . . . . ?
B1A C1A C6A C5A -179.8(4) . . . . ?
C2A C1A C6A C7A -179.6(4) . . . . ?
B1A C1A C6A C7A 0.8(5) . . . . ?
C4A C5A C6A C1A 1.0(6) . . . . ?
C4A C5A C6A C7A -179.7(4) . . . . ?
C1A C6A C7A C8A -1.8(6) . . . . ?
C5A C6A C7A C8A 178.9(4) . . . . ?
C1A C6A C7A C31A 177.0(4) . . . . ?
C5A C6A C7A C31A -2.4(6) . . . . ?
B1A O1A C8A C7A -1.7(6) . . . . ?
B1A O1A C8A C9A 178.6(4) . . . . ?
C31A C7A C8A O1A -176.6(4) . . . . ?
C6A C7A C8A O1A 2.2(6) . . . . ?
C31A C7A C8A C9A 3.0(7) . . . . ?
C6A C7A C8A C9A -178.2(4) . . . . ?
O2A B2A C11A C16A 0.3(5) . . . . ?
C2A B2A C11A C16A -179.4(4) . . . . ?
O2A B2A C11A C12A 179.0(4) . . . . ?
C2A B2A C11A C12A -0.7(6) . . . . ?
C16A C11A C12A C13A 0.7(6) . . . . ?
B2A C11A C12A C13A -178.0(4) . . . . ?
C16A C11A C12A B1A -179.6(4) . . . . ?
B2A C11A C12A B1A 1.7(5) . . . . ?
O1A B1A C12A C13A -1.2(6) . . . . ?
C1A B1A C12A C13A 177.6(4) . . . . ?
O1A B1A C12A C11A 179.1(4) . . . . ?
C1A B1A C12A C11A -2.1(6) . . . . ?
C11A C12A C13A C14A -1.5(6) . . . . ?
B1A C12A C13A C14A 178.8(4) . . . . ?
C11A C12A C13A C41A 177.1(4) . . . . ?
B1A C12A C13A C41A -2.7(6) . . . . ?
C12A C13A C14A C15A 1.8(6) . . . . ?
C41A C13A C14A C15A -176.9(4) . . . . ?
C13A C14A C15A C16A -1.0(7) . . . . ?
C12A C11A C16A C15A 0.0(6) . . . . ?
B2A C11A C16A C15A 178.7(4) . . . . ?
C12A C11A C16A C17A 179.0(4) . . . . ?
B2A C11A C16A C17A -2.3(5) . . . . ?
C14A C15A C16A C11A 0.1(6) . . . . ?
C14A C15A C16A C17A -178.8(4) . . . . ?
C11A C16A C17A C18A 2.2(6) . . . . ?
C15A C16A C17A C18A -178.8(4) . . . . ?
C11A C16A C17A C51A -177.9(4) . . . . ?
C15A C16A C17A C51A 1.1(6) . . . . ?
B2A O2A C18A C17A -2.1(6) . . . . ?
B2A O2A C18A C19A 177.4(4) . . . . ?
C51A C17A C18A O2A -179.9(4) . . . . ?
C16A C17A C18A O2A 0.0(6) . . . . ?
C51A C17A C18A C19A 0.7(6) . . . . ?
C16A C17A C18A C19A -179.4(4) . . . . ?
C28A C23A C24A C25A -1.7(7) . . . . ?
C22A C23A C24A C25A 179.0(4) . . . . ?
C23A C24A C25A C26A 0.2(7) . . . . ?
C24A C25A C26A C27A 1.2(7) . . . . ?
C24A C25A C26A C29A -177.0(4) . . . . ?
C25A C26A C27A C28A -1.1(7) . . . . ?
C29A C26A C27A C28A 177.2(4) . . . . ?
C26A C27A C28A C23A -0.4(7) . . . . ?
C24A C23A C28A C27A 1.8(6) . . . . ?
C22A C23A C28A C27A -178.9(4) . . . . ?
C27A C26A C29A C298 100.8(11) . . . . ?
C25A C26A C29A C298 -81.0(11) . . . . ?
C27A C26A C29A C294 -76.5(8) . . . . ?
C25A C26A C29A C294 101.7(8) . . . . ?
C27A C26A C29A C296 154.0(7) . . . . ?
C25A C26A C29A C296 -27.9(9) . . . . ?
C27A C26A C29A C297 -31.5(11) . . . . ?
C25A C26A C29A C297 146.7(10) . . . . ?
C27A C26A C29A C295 38.8(6) . . . . ?
C25A C26A C29A C295 -143.0(5) . . . . ?
C27A C26A C29A C299 -144.8(7) . . . . ?
C25A C26A C29A C299 33.4(8) . . . . ?
C38A C33A C34A C35A 0.8(7) . . . . ?
C32A C33A C34A C35A -178.4(4) . . . . ?
C33A C34A C35A C36A -0.6(8) . . . . ?
C34A C35A C36A C37A -0.4(8) . . . . ?
C34A C35A C36A C39A 178.7(5) . . . . ?
C35A C36A C37A C38A 1.1(8) . . . . ?
C39A C36A C37A C38A -178.0(5) . . . . ?
C36A C37A C38A C33A -0.8(8) . . . . ?
C34A C33A C38A C37A -0.2(7) . . . . ?
C32A C33A C38A C37A 179.1(4) . . . . ?
C37A C36A C39A C397 161.4(11) . . . . ?
C35A C36A C39A C397 -17.7(12) . . . . ?
C37A C36A C39A C396 -7.5(10) . . . . ?
C35A C36A C39A C396 173.4(8) . . . . ?
C37A C36A C39A C395 -133.6(9) . . . . ?
C35A C36A C39A C395 47.3(10) . . . . ?
C37A C36A C39A C398 -77.8(12) . . . . ?
C35A C36A C39A C398 103.1(11) . . . . ?
C37A C36A C39A C399 38.8(11) . . . . ?
C35A C36A C39A C399 -140.2(10) . . . . ?
C37A C36A C39A C394 111.0(8) . . . . ?
C35A C36A C39A C394 -68.0(8) . . . . ?
C48A C43A C44A C45A 0.1(7) . . . . ?
C42A C43A C44A C45A -179.6(5) . . . . ?
C43A C44A C45A C46A -1.0(8) . . . . ?
C44A C45A C46A C47A 1.2(7) . . . . ?
C44A C45A C46A C49A 178.9(5) . . . . ?
C45A C46A C47A C48A -0.6(7) . . . . ?
C49A C46A C47A C48A -178.3(4) . . . . ?
C46A C47A C48A C43A -0.3(7) . . . . ?
C44A C43A C48A C47A 0.6(7) . . . . ?
C42A C43A C48A C47A -179.8(4) . . . . ?
C47A C46A C49A C497 156.1(18) . . . . ?
C45A C46A C49A C497 -21.4(19) . . . . ?
C47A C46A C49A C494 -143.6(6) . . . . ?
C45A C46A C49A C494 38.8(8) . . . . ?
C47A C46A C49A C495 98.2(7) . . . . ?
C45A C46A C49A C495 -79.4(7) . . . . ?
C47A C46A C49A C496 -21.2(8) . . . . ?
C45A C46A C49A C496 161.3(6) . . . . ?
C47A C46A C49A C498 33.0(15) . . . . ?
C45A C46A C49A C498 -144.6(14) . . . . ?
C47A C46A C49A C499 -81.5(15) . . . . ?
C45A C46A C49A C499 100.9(15) . . . . ?
C58A C53A C54A C55A -0.5(10) . . . . ?
C52A C53A C54A C55A 179.1(6) . . . . ?
C53A C54A C55A C56A 2.5(12) . . . . ?
C54A C55A C56A C57A -3.2(10) . . . . ?
C54A C55A C56A C59A 175.6(7) . . . . ?
C55A C56A C57A C58A 2.3(8) . . . . ?
C59A C56A C57A C58A -176.4(5) . . . . ?
C54A C53A C58A C57A -0.4(8) . . . . ?
C52A C53A C58A C57A 180.0(5) . . . . ?
C56A C57A C58A C53A -0.5(8) . . . . ?
C55A C56A C59A C595 161.5(6) . . . . ?
C57A C56A C59A C595 -19.8(7) . . . . ?
C55A C56A C59A C596 -80.2(8) . . . . ?
C57A C56A C59A C596 98.5(7) . . . . ?
C55A C56A C59A C594 42.6(8) . . . . ?
C57A C56A C59A C594 -138.7(6) . . . . ?
C66 C61 C62 C63 -1.0(12) . . . . ?
C61 C62 C63 C64 1.9(11) . . . . ?
C62 C63 C64 C65 -1.7(12) . . . . ?
C63 C64 C65 C66 0.6(12) . . . . ?
C62 C61 C66 C65 -0.1(13) . . . . ?
C64 C65 C66 C61 0.4(13) . . . . ?
C76 C71 C72 C73 -4.5(18) . . . . ?
C71 C72 C73 C74 -1.9(17) . . . . ?
C72 C73 C74 C75 -1.1(16) . . . . ?
C73 C74 C75 C76 12(3) . . . . ?
C74 C75 C76 C71 -18(3) . . . . ?
C72 C71 C76 C75 13(2) . . . . ?
C86 C81 C82 C83 0.9(15) . . . . ?
C81 C82 C83 C84 -0.8(13) . . . . ?
C82 C83 C84 C85 1.4(14) . . . . ?
C83 C84 C85 C86 -2.0(13) . . . . ?
C84 C85 C86 C81 2.0(13) . . . . ?
C82 C81 C86 C85 -1.5(15) . . . . ?
C96 C91 C92 C93 0.0(13) . . . . ?
C91 C92 C93 C94 0.7(13) . . . . ?
C92 C93 C94 C95 -0.8(13) . . . . ?
C93 C94 C95 C96 0.2(15) . . . . ?
C92 C91 C96 C95 -0.7(12) . . . . ?
C94 C95 C96 C91 0.6(14) . . . . ?
