#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/57/7005791.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_7005791
loop_
_publ_author_name
'Guo, Huadong'
'Zhou, Hui'
'Yao, Yingming'
'Zhang, Yong'
'Shen, Qi'
_publ_section_title
;
 Synthesis and structural characterization of novel mixed-valent
 samarium and divalent ytterbium and europium complexes supported by
 amine bis(phenolate) ligands.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3555
_journal_page_last               3561
_journal_paper_doi               10.1039/b705353c
_journal_year                    2007
_chemical_formula_moiety         'C136 H212 N4 O8 Sm3, C4 H8 O, 1.5(C7 H8)'
_chemical_formula_sum            'C150.5 H232 N4 O9 Sm3'
_chemical_formula_weight         2692.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.104(9)
_cell_angle_beta                 95.546(10)
_cell_angle_gamma                104.692(13)
_cell_formula_units_Z            2
_cell_length_a                   14.9171(4)
_cell_length_b                   20.2284(3)
_cell_length_c                   30.2896(6)
_cell_measurement_reflns_used    14923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     8248.9(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            83648
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.8791
_exptl_absorpt_correction_T_min  0.4727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            dark-Red
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2842
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.363
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1483
_refine_ls_number_reflns         37232
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0917P)²+26.7677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2294
_reflns_number_gt                28501
_reflns_number_total             37232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705353c.txt
_cod_data_source_block           complex2
_cod_original_cell_volume        8248.9(3)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_original_formula_sum        'C150.50 H232 N4 O9 Sm3'
_cod_database_code               7005791
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.93317(3) 0.71111(2) 0.746969(13) 0.04623(10) Uani 1 1 d . . .
Sm2A Sm 1.00667(2) 0.601778(19) 0.825739(12) 0.03939(10) Uani 1 1 d . . .
Sm2B Sm 0.85450(2) 0.816705(19) 0.666454(12) 0.04156(10) Uani 1 1 d . . .
O1A O 0.9330(3) 0.5904(2) 0.74997(16) 0.0427(10) Uani 1 1 d . . .
O2A O 0.9874(3) 0.6176(3) 0.89817(17) 0.0515(12) Uani 1 1 d . . .
O3A O 1.0133(3) 0.7203(3) 0.82669(16) 0.0457(10) Uani 1 1 d . . .
O4A O 1.0695(3) 0.5133(3) 0.80319(18) 0.0491(11) Uani 1 1 d . . .
O1B O 0.8523(3) 0.6999(2) 0.66782(15) 0.0425(10) Uani 1 1 d . . .
O2B O 0.9376(4) 0.9168(3) 0.65920(18) 0.0539(12) Uani 1 1 d . . .
O3B O 0.9327(3) 0.8306(3) 0.74164(16) 0.0479(11) Uani 1 1 d . . .
O4B O 0.7157(3) 0.7823(3) 0.62165(17) 0.0516(12) Uani 1 1 d . . .
O5 O 0.4494(16) 0.8007(14) 0.7902(9) 0.286(9) Uiso 1 1 d D . .
N1A N 0.8292(4) 0.5294(3) 0.82051(19) 0.0456(13) Uani 1 1 d . . .
N2A N 1.1906(4) 0.6665(3) 0.8395(2) 0.0483(13) Uani 1 1 d . . .
N1B N 0.9567(4) 0.7756(3) 0.60266(19) 0.0403(12) Uani 1 1 d . . .
N2B N 0.7434(5) 0.8688(4) 0.7225(2) 0.0551(15) Uani 1 1 d . . .
C1A C 0.8884(5) 0.5205(4) 0.7203(2) 0.0407(14) Uani 1 1 d . . .
C2A C 0.9187(5) 0.4862(4) 0.6789(2) 0.0464(15) Uani 1 1 d . . .
C3A C 0.8674(6) 0.4140(4) 0.6533(3) 0.062(2) Uani 1 1 d . . .
H3A H 0.8883 0.3906 0.6266 0.074 Uiso 1 1 calc R . .
C4A C 0.7888(6) 0.3740(4) 0.6639(3) 0.064(2) Uani 1 1 d . . .
C5A C 0.7588(6) 0.4098(4) 0.7039(3) 0.0597(19) Uani 1 1 d . . .
H5A H 0.7051 0.3853 0.7121 0.072 Uiso 1 1 calc R . .
C6A C 0.8073(5) 0.4820(4) 0.7321(2) 0.0461(15) Uani 1 1 d . . .
C7A C 0.9264(4) 0.6059(4) 0.9270(2) 0.0437(15) Uani 1 1 d . . .
C8A C 0.9561(5) 0.6145(4) 0.9744(2) 0.0463(15) Uani 1 1 d . . .
C9A C 0.8871(6) 0.6027(5) 1.0015(3) 0.0587(19) Uani 1 1 d . . .
H9A H 0.9067 0.6091 1.0331 0.070 Uiso 1 1 calc R . .
C10A C 0.7903(5) 0.5820(5) 0.9840(3) 0.062(2) Uani 1 1 d . . .
C11A C 0.7635(5) 0.5733(5) 0.9372(3) 0.058(2) Uani 1 1 d . . .
H11A H 0.6995 0.5588 0.9242 0.070 Uiso 1 1 calc R . .
C12A C 0.8288(5) 0.5855(4) 0.9088(3) 0.0525(18) Uani 1 1 d . . .
C13A C 0.7721(5) 0.5201(4) 0.7747(2) 0.0485(16) Uani 1 1 d . . .
H13A H 0.7720 0.5678 0.7741 0.058 Uiso 1 1 calc R . .
H13B H 0.7074 0.4925 0.7727 0.058 Uiso 1 1 calc R . .
C14A C 0.7953(5) 0.5784(4) 0.8582(2) 0.0514(17) Uani 1 1 d . . .
H14A H 0.7268 0.5614 0.8516 0.062 Uiso 1 1 calc R . .
H14B H 0.8141 0.6267 0.8561 0.062 Uiso 1 1 calc R . .
C15A C 0.8230(5) 0.4585(4) 0.8271(3) 0.0533(17) Uani 1 1 d . . .
H15A H 0.8659 0.4681 0.8561 0.064 Uiso 1 1 calc R . .
H15B H 0.8454 0.4290 0.8012 0.064 Uiso 1 1 calc R . .
C16A C 0.7251(7) 0.4130(6) 0.8295(4) 0.073(3) Uani 1 1 d D . .
H16A H 0.713(7) 0.438(5) 0.8604(17) 0.11(4) Uiso 1 1 d D . .
H16B H 0.687(4) 0.400(4) 0.7984(11) 0.043(19) Uiso 1 1 d D . .
C17A C 0.7334(17) 0.3391(11) 0.8289(11) 0.108(7) Uiso 0.60 1 d PD . .
H17A H 0.7864 0.3464 0.8530 0.129 Uiso 0.60 1 calc PR . .
H17B H 0.7454 0.3130 0.7984 0.129 Uiso 0.60 1 calc PR . .
C17C C 0.729(2) 0.3559(14) 0.8505(10) 0.077(7) Uiso 0.40 1 d PD . .
H17C H 0.6737 0.3418 0.8637 0.092 Uiso 0.40 1 calc PR . .
H17D H 0.7856 0.3710 0.8744 0.092 Uiso 0.40 1 calc PR . .
C18A C 0.643(2) 0.294(2) 0.8381(14) 0.213(16) Uiso 0.60 1 d PD . .
H18A H 0.6500 0.2474 0.8375 0.320 Uiso 0.60 1 calc PR . .
H18B H 0.5907 0.2856 0.8140 0.320 Uiso 0.60 1 calc PR . .
H18C H 0.6317 0.3189 0.8685 0.320 Uiso 0.60 1 calc PR . .
C18C C 0.732(4) 0.296(2) 0.8058(13) 0.18(2) Uiso 0.40 1 d PD . .
H18D H 0.6682 0.2679 0.7894 0.274 Uiso 0.40 1 calc PR . .
H18E H 0.7631 0.2641 0.8142 0.274 Uiso 0.40 1 calc PR . .
H18F H 0.7650 0.3169 0.7856 0.274 Uiso 0.40 1 calc PR . .
C19A C 1.0058(6) 0.5210(4) 0.6615(3) 0.0536(17) Uani 1 1 d . . .
C20A C 1.0868(6) 0.4924(5) 0.6762(3) 0.071(2) Uani 1 1 d . . .
H20A H 1.1428 0.5140 0.6664 0.107 Uiso 1 1 calc R . .
H20B H 1.0687 0.4403 0.6613 0.107 Uiso 1 1 calc R . .
H20C H 1.0989 0.5050 0.7099 0.107 Uiso 1 1 calc R . .
C21A C 1.0397(6) 0.6043(4) 0.6793(3) 0.060(2) Uani 1 1 d . . .
H21A H 0.9881 0.6222 0.6725 0.090 Uiso 1 1 calc R . .
H21B H 1.0895 0.6205 0.6637 0.090 Uiso 1 1 calc R . .
H21C H 1.0627 0.6226 0.7128 0.090 Uiso 1 1 calc R . .
C22A C 0.9855(8) 0.4966(6) 0.6065(3) 0.079(3) Uani 1 1 d . . .
H22A H 0.9270 0.5039 0.5960 0.118 Uiso 1 1 calc R . .
H22B H 0.9810 0.4459 0.5931 0.118 Uiso 1 1 calc R . .
H22C H 1.0358 0.5250 0.5964 0.118 Uiso 1 1 calc R . .
C23A C 0.7360(8) 0.2947(5) 0.6329(4) 0.085(3) Uani 1 1 d D . .
C24A C 0.648(2) 0.264(2) 0.6492(14) 0.208(17) Uiso 0.60 1 d PD . .
H24A H 0.6178 0.2146 0.6289 0.313 Uiso 0.60 1 calc PR . .
H24B H 0.6057 0.2927 0.6481 0.313 Uiso 0.60 1 calc PR . .
H24C H 0.6640 0.2660 0.6811 0.313 Uiso 0.60 1 calc PR . .
C24C C 0.6297(12) 0.2813(14) 0.6258(9) 0.074(6) Uiso 0.40 1 d PD . .
H24D H 0.6144 0.3188 0.6162 0.111 Uiso 0.40 1 calc PR . .
H24E H 0.6089 0.2821 0.6549 0.111 Uiso 0.40 1 calc PR . .
H24F H 0.5988 0.2347 0.6017 0.111 Uiso 0.40 1 calc PR . .
C25A C 0.7987(16) 0.2482(12) 0.6358(9) 0.110(6) Uiso 0.60 1 d P . .
H25A H 0.7677 0.1989 0.6151 0.165 Uiso 0.60 1 calc PR . .
H25B H 0.8119 0.2493 0.6677 0.165 Uiso 0.60 1 calc PR . .
H25C H 0.8568 0.2666 0.6263 0.165 Uiso 0.60 1 calc PR . .
C25C C 0.742(2) 0.2477(16) 0.6625(10) 0.106(9) Uiso 0.40 1 d PD . .
H25D H 0.7179 0.1973 0.6428 0.159 Uiso 0.40 1 calc PR . .
H25E H 0.7058 0.2578 0.6869 0.159 Uiso 0.40 1 calc PR . .
H25F H 0.8069 0.2582 0.6767 0.159 Uiso 0.40 1 calc PR . .
C26A C 0.7230(17) 0.2903(13) 0.5812(6) 0.112(7) Uiso 0.60 1 d PD . .
H26A H 0.7838 0.3034 0.5727 0.169 Uiso 0.60 1 calc PR . .
H26B H 0.6894 0.3234 0.5772 0.169 Uiso 0.60 1 calc PR . .
H26C H 0.6878 0.2415 0.5611 0.169 Uiso 0.60 1 calc PR . .
C26C C 0.781(3) 0.263(2) 0.5927(13) 0.158(16) Uiso 0.40 1 d PD . .
H26D H 0.7435 0.2133 0.5753 0.237 Uiso 0.40 1 calc PR . .
H26E H 0.8432 0.2639 0.6047 0.237 Uiso 0.40 1 calc PR . .
H26F H 0.7841 0.2907 0.5721 0.237 Uiso 0.40 1 calc PR . .
C27A C 1.0620(5) 0.6387(5) 0.9962(3) 0.0555(18) Uani 1 1 d . . .
C28A C 1.0789(6) 0.6428(7) 1.0487(3) 0.093(4) Uani 1 1 d . . .
H28A H 1.0521 0.5953 1.0502 0.140 Uiso 1 1 calc R . .
H28B H 1.0494 0.6762 1.0670 0.140 Uiso 1 1 calc R . .
H28C H 1.1454 0.6594 1.0611 0.140 Uiso 1 1 calc R . .
C29A C 1.1100(7) 0.7144(5) 0.9945(3) 0.076(3) Uani 1 1 d . . .
H29A H 1.1767 0.7277 1.0059 0.114 Uiso 1 1 calc R . .
H29B H 1.0844 0.7496 1.0140 0.114 Uiso 1 1 calc R . .
H29C H 1.0990 0.7133 0.9624 0.114 Uiso 1 1 calc R . .
C30A C 1.1083(6) 0.5835(5) 0.9698(3) 0.072(2) Uani 1 1 d . . .
H30A H 1.0815 0.5377 0.9738 0.108 Uiso 1 1 calc R . .
H30B H 1.1749 0.6007 0.9823 0.108 Uiso 1 1 calc R . .
H30C H 1.0977 0.5772 0.9368 0.108 Uiso 1 1 calc R . .
C31A C 0.7138(6) 0.5686(6) 1.0142(3) 0.085(3) Uani 1 1 d D . .
C32A C 0.7582(13) 0.5822(11) 1.0653(6) 0.080(4) Uiso 0.60 1 d P . .
H32A H 0.7092 0.5724 1.0828 0.121 Uiso 0.60 1 calc PR . .
H32B H 0.7965 0.6321 1.0798 0.121 Uiso 0.60 1 calc PR . .
H32C H 0.7967 0.5507 1.0653 0.121 Uiso 0.60 1 calc PR . .
C32C C 0.739(2) 0.5304(18) 1.0469(11) 0.112(10) Uiso 0.40 1 d PD . .
H32D H 0.7832 0.5652 1.0744 0.168 Uiso 0.40 1 calc PR . .
H32E H 0.7665 0.4939 1.0308 0.168 Uiso 0.40 1 calc PR . .
H32F H 0.6828 0.5077 1.0562 0.168 Uiso 0.40 1 calc PR . .
C33A C 0.6528(12) 0.4876(8) 0.9913(6) 0.082(5) Uiso 0.60 1 d PD . .
H33A H 0.6927 0.4567 0.9894 0.123 Uiso 0.60 1 calc PR . .
H33B H 0.6208 0.4791 0.9601 0.123 Uiso 0.60 1 calc PR . .
H33C H 0.6070 0.4768 1.0103 0.123 Uiso 0.60 1 calc PR . .
C33C C 0.6163(17) 0.570(2) 0.9957(14) 0.129(12) Uiso 0.40 1 d PD . .
H33D H 0.5832 0.5241 0.9712 0.194 Uiso 0.40 1 calc PR . .
H33E H 0.6221 0.6086 0.9832 0.194 Uiso 0.40 1 calc PR . .
H33F H 0.5819 0.5777 1.0211 0.194 Uiso 0.40 1 calc PR . .
C34A C 0.6564(13) 0.6213(10) 1.0144(7) 0.085(5) Uiso 0.60 1 d PD . .
H34A H 0.6065 0.6126 1.0315 0.127 Uiso 0.60 1 calc PR . .
H34B H 0.6300 0.6140 0.9824 0.127 Uiso 0.60 1 calc PR . .
H34C H 0.6968 0.6705 1.0293 0.127 Uiso 0.60 1 calc PR . .
C34C C 0.744(4) 0.6414(18) 1.0549(14) 0.19(2) Uiso 0.40 1 d PD . .
H34D H 0.7121 0.6365 1.0803 0.288 Uiso 0.40 1 calc PR . .
H34E H 0.7280 0.6776 1.0442 0.288 Uiso 0.40 1 calc PR . .
H34F H 0.8110 0.6558 1.0659 0.288 Uiso 0.40 1 calc PR . .
C35A C 1.0708(5) 0.7793(4) 0.8628(2) 0.0473(16) Uani 1 1 d . . .
C36A C 1.0375(6) 0.8307(4) 0.8957(3) 0.0558(18) Uani 1 1 d . . .
C37A C 1.1048(7) 0.8874(5) 0.9315(3) 0.078(3) Uani 1 1 d . . .
H37A H 1.0831 0.9201 0.9535 0.094 Uiso 1 1 calc R . .
C38A C 1.2009(7) 0.8991(5) 0.9371(4) 0.081(3) Uani 1 1 d . . .
C39A C 1.2309(6) 0.8487(5) 0.9042(3) 0.068(2) Uani 1 1 d . . .
H39A H 1.2952 0.8543 0.9066 0.082 Uiso 1 1 calc R . .
C40A C 1.1681(6) 0.7901(4) 0.8677(3) 0.0544(18) Uani 1 1 d . . .
C41A C 1.1501(5) 0.4957(4) 0.8039(2) 0.0444(15) Uani 1 1 d . . .
C42A C 1.1566(5) 0.4278(4) 0.8038(2) 0.0487(16) Uani 1 1 d . . .
C43A C 1.2460(5) 0.4184(5) 0.8083(3) 0.0581(19) Uani 1 1 d . . .
H43A H 1.2499 0.3737 0.8092 0.070 Uiso 1 1 calc R . .
C44A C 1.3281(5) 0.4697(5) 0.8115(3) 0.060(2) Uani 1 1 d . . .
C45A C 1.3201(5) 0.5356(5) 0.8090(3) 0.060(2) Uani 1 1 d . . .
H45A H 1.3742 0.5715 0.8099 0.072 Uiso 1 1 calc R . .
C46A C 1.2331(5) 0.5491(4) 0.8051(3) 0.0478(16) Uani 1 1 d . . .
C47A C 1.2063(5) 0.7382(4) 0.8336(3) 0.0524(17) Uani 1 1 d . . .
H47A H 1.1772 0.7306 0.8017 0.063 Uiso 1 1 calc R . .
H47B H 1.2736 0.7603 0.8373 0.063 Uiso 1 1 calc R . .
C48A C 1.2260(5) 0.6198(4) 0.8005(3) 0.0519(17) Uani 1 1 d . . .
H48A H 1.2880 0.6479 0.7989 0.062 Uiso 1 1 calc R . .
H48B H 1.1845 0.6087 0.7708 0.062 Uiso 1 1 calc R . .
C49A C 1.2373(5) 0.6734(5) 0.8869(3) 0.0590(19) Uani 1 1 d . . .
H49A H 1.2212 0.6252 0.8894 0.071 Uiso 1 1 calc R . .
H49B H 1.2102 0.7030 0.9104 0.071 Uiso 1 1 calc R . .
C50A C 1.3447(7) 0.7060(7) 0.9003(3) 0.080(3) Uani 1 1 d D . .
H50A H 1.354(9) 0.753(4) 0.896(5) 0.15(5) Uiso 1 1 d D . .
H50B H 1.372(6) 0.691(5) 0.8723(19) 0.08(3) Uiso 1 1 d D . .
C51A C 1.3850(16) 0.7146(14) 0.9503(6) 0.109(7) Uiso 0.60 1 d PD . .
H51A H 1.3739 0.6668 0.9531 0.130 Uiso 0.60 1 calc PR . .
H51B H 1.3526 0.7416 0.9722 0.130 Uiso 0.60 1 calc PR . .
C51C C 1.382(2) 0.678(2) 0.9380(12) 0.120(13) Uiso 0.40 1 d PD . .
H51C H 1.3488 0.6884 0.9641 0.144 Uiso 0.40 1 calc PR . .
H51D H 1.3676 0.6254 0.9243 0.144 Uiso 0.40 1 calc PR . .
C52A C 1.4914(19) 0.755(2) 0.9640(14) 0.186(15) Uiso 0.60 1 d PD . .
H52A H 1.5144 0.7590 0.9958 0.279 Uiso 0.60 1 calc PR . .
H52B H 1.5026 0.8024 0.9619 0.279 Uiso 0.60 1 calc PR . .
H52C H 1.5239 0.7277 0.9427 0.279 Uiso 0.60 1 calc PR . .
C52C C 1.487(2) 0.710(2) 0.9573(14) 0.124(12) Uiso 0.40 1 d PD . .
H52D H 1.5195 0.6793 0.9393 0.186 Uiso 0.40 1 calc PR . .
H52E H 1.4991 0.7138 0.9898 0.186 Uiso 0.40 1 calc PR . .
H52F H 1.5080 0.7577 0.9552 0.186 Uiso 0.40 1 calc PR . .
C53A C 0.9313(6) 0.8228(5) 0.8966(3) 0.060(2) Uani 1 1 d . . .
C54A C 0.9175(7) 0.8996(5) 0.9161(4) 0.085(3) Uani 1 1 d . . .
H54A H 0.8523 0.8945 0.9178 0.127 Uiso 1 1 calc R . .
H54B H 0.9359 0.9260 0.8953 0.127 Uiso 1 1 calc R . .
H54C H 0.9557 0.9258 0.9471 0.127 Uiso 1 1 calc R . .
C55A C 0.8996(7) 0.7805(6) 0.9287(3) 0.077(3) Uani 1 1 d . . .
H55A H 0.8341 0.7752 0.9296 0.116 Uiso 1 1 calc R . .
H55B H 0.9364 0.8063 0.9601 0.116 Uiso 1 1 calc R . .
H55C H 0.9083 0.7331 0.9168 0.116 Uiso 1 1 calc R . .
C56A C 0.8669(6) 0.7857(5) 0.8473(3) 0.064(2) Uani 1 1 d . . .
H56A H 0.8656 0.7356 0.8349 0.096 Uiso 1 1 calc R . .
H56B H 0.8908 0.8102 0.8264 0.096 Uiso 1 1 calc R . .
H56C H 0.8041 0.7883 0.8499 0.096 Uiso 1 1 calc R . .
C57A C 1.2710(9) 0.9630(6) 0.9771(4) 0.106(4) Uani 1 1 d D . .
C58A C 1.3712(18) 0.9681(16) 0.9767(10) 0.133(8) Uiso 0.60 1 d P . .
H58A H 1.4098 1.0082 1.0038 0.199 Uiso 0.60 1 calc PR . .
H58B H 1.3872 0.9759 0.9484 0.199 Uiso 0.60 1 calc PR . .
H58C H 1.3818 0.9237 0.9776 0.199 Uiso 0.60 1 calc PR . .
C58C C 1.336(2) 0.935(2) 1.0034(13) 0.129(12) Uiso 0.40 1 d PD . .
H58D H 1.3830 0.9758 1.0271 0.193 Uiso 0.40 1 calc PR . .
H58E H 1.3668 0.9074 0.9815 0.193 Uiso 0.40 1 calc PR . .
H58F H 1.3002 0.9048 1.0183 0.193 Uiso 0.40 1 calc PR . .
C59A C 1.2409(19) 0.9599(16) 1.0231(8) 0.142(9) Uiso 0.60 1 d PD . .
H59A H 1.2756 1.0041 1.0486 0.213 Uiso 0.60 1 calc PR . .
H59B H 1.2534 0.9191 1.0294 0.213 Uiso 0.60 1 calc PR . .
H59C H 1.1745 0.9545 1.0205 0.213 Uiso 0.60 1 calc PR . .
C59C C 1.223(2) 1.0109(18) 1.0092(12) 0.119(11) Uiso 0.40 1 d PD . .
H59D H 1.2687 1.0561 1.0285 0.179 Uiso 0.40 1 calc PR . .
H59E H 1.1937 0.9865 1.0291 0.179 Uiso 0.40 1 calc PR . .
H59F H 1.1755 1.0203 0.9903 0.179 Uiso 0.40 1 calc PR . .
C60A C 1.253(2) 1.0337(12) 0.9766(11) 0.153(10) Uiso 0.60 1 d PD . .
H60A H 1.2968 1.0741 1.0019 0.229 Uiso 0.60 1 calc PR . .
H60B H 1.1898 1.0320 0.9808 0.229 Uiso 0.60 1 calc PR . .
H60C H 1.2617 1.0395 0.9469 0.229 Uiso 0.60 1 calc PR . .
C60C C 1.350(2) 1.0048(18) 0.9592(12) 0.117(11) Uiso 0.40 1 d PD . .
H60D H 1.3239 1.0251 0.9382 0.176 Uiso 0.40 1 calc PR . .
H60E H 1.3825 0.9724 0.9427 0.176 Uiso 0.40 1 calc PR . .
H60F H 1.3934 1.0434 0.9855 0.176 Uiso 0.40 1 calc PR . .
C61A C 1.0673(5) 0.3662(4) 0.7994(3) 0.0565(18) Uani 1 1 d . . .
C62A C 1.0877(7) 0.2945(5) 0.7963(4) 0.085(3) Uani 1 1 d . . .
H62A H 1.1195 0.2804 0.7704 0.127 Uiso 1 1 calc R . .
H62B H 1.0294 0.2571 0.7913 0.127 Uiso 1 1 calc R . .
H62C H 1.1271 0.3010 0.8253 0.127 Uiso 1 1 calc R . .
C63A C 1.0221(6) 0.3867(5) 0.8427(3) 0.066(2) Uani 1 1 d . . .
H63A H 1.0660 0.3947 0.8705 0.100 Uiso 1 1 calc R . .
H63B H 0.9663 0.3479 0.8393 0.100 Uiso 1 1 calc R . .
H63C H 1.0055 0.4305 0.8455 0.100 Uiso 1 1 calc R . .
C64A C 0.9955(6) 0.3512(5) 0.7543(3) 0.070(2) Uani 1 1 d . . .
H64A H 0.9783 0.3945 0.7562 0.105 Uiso 1 1 calc R . .
H64B H 0.9402 0.3126 0.7517 0.105 Uiso 1 1 calc R . .
H64C H 1.0235 0.3372 0.7270 0.105 Uiso 1 1 calc R . .
C65A C 1.4263(6) 0.4585(6) 0.8185(4) 0.082(3) Uani 1 1 d D . .
C66A C 1.4848(14) 0.5149(11) 0.8653(7) 0.093(5) Uiso 0.60 1 d P . .
H66A H 1.5434 0.5051 0.8718 0.140 Uiso 0.60 1 calc PR . .
H66B H 1.4505 0.5126 0.8903 0.140 Uiso 0.60 1 calc PR . .
H66C H 1.4975 0.5627 0.8632 0.140 Uiso 0.60 1 calc PR . .
C66C C 1.446(3) 0.443(3) 0.8640(11) 0.162(16) Uiso 0.40 1 d PD . .
H66D H 1.5131 0.4605 0.8762 0.243 Uiso 0.40 1 calc PR . .
H66E H 1.4247 0.3910 0.8573 0.243 Uiso 0.40 1 calc PR . .
H66F H 1.4142 0.4665 0.8869 0.243 Uiso 0.40 1 calc PR . .
C67A C 1.4715(14) 0.4630(12) 0.7756(6) 0.092(6) Uiso 0.60 1 d PD . .
H67A H 1.4836 0.5115 0.7748 0.138 Uiso 0.60 1 calc PR . .
H67B H 1.4294 0.4290 0.7470 0.138 Uiso 0.60 1 calc PR . .
H67C H 1.5299 0.4513 0.7781 0.138 Uiso 0.60 1 calc PR . .
C67C C 1.497(2) 0.5017(18) 0.7967(12) 0.109(10) Uiso 0.40 1 d PD . .
H67D H 1.5133 0.5527 0.8149 0.164 Uiso 0.40 1 calc PR . .
H67E H 1.4691 0.4932 0.7648 0.164 Uiso 0.40 1 calc PR . .
H67F H 1.5527 0.4862 0.7968 0.164 Uiso 0.40 1 calc PR . .
C68A C 1.4219(14) 0.3838(10) 0.8194(7) 0.092(5) Uiso 0.60 1 d P . .
H68A H 1.3842 0.3475 0.7904 0.138 Uiso 0.60 1 calc PR . .
H68B H 1.3943 0.3768 0.8456 0.138 Uiso 0.60 1 calc PR . .
H68C H 1.4846 0.3794 0.8229 0.138 Uiso 0.60 1 calc PR . .
C68C C 1.423(3) 0.3850(14) 0.7816(12) 0.130(12) Uiso 0.40 1 d PD . .
H68D H 1.3940 0.3812 0.7510 0.195 Uiso 0.40 1 calc PR . .
H68E H 1.3881 0.3456 0.7902 0.195 Uiso 0.40 1 calc PR . .
H68F H 1.4867 0.3824 0.7808 0.195 Uiso 0.40 1 calc PR . .
C1B C 0.8234(5) 0.6436(4) 0.6259(2) 0.0426(14) Uani 1 1 d . . .
C2B C 0.7399(5) 0.5845(4) 0.6140(2) 0.0479(16) Uani 1 1 d . . .
C3B C 0.7197(6) 0.5326(4) 0.5684(3) 0.061(2) Uani 1 1 d . . .
H3B H 0.6637 0.4946 0.5601 0.073 Uiso 1 1 calc R . .
C4B C 0.7753(6) 0.5330(4) 0.5351(3) 0.062(2) Uani 1 1 d . . .
C5B C 0.8588(6) 0.5901(4) 0.5478(3) 0.0566(18) Uani 1 1 d . . .
H5B H 0.8994 0.5915 0.5265 0.068 Uiso 1 1 calc R . .
C6B C 0.8826(5) 0.6452(4) 0.5921(2) 0.0432(14) Uani 1 1 d . . .
C7B C 0.9977(5) 0.9455(4) 0.6349(3) 0.0502(16) Uani 1 1 d . . .
C8B C 1.0070(6) 1.0145(4) 0.6307(3) 0.062(2) Uani 1 1 d . . .
C9B C 1.0665(7) 1.0347(5) 0.6018(4) 0.077(3) Uani 1 1 d . . .
H9B H 1.0717 1.0796 0.5985 0.093 Uiso 1 1 calc R . .
C10B C 1.1192(7) 0.9937(5) 0.5775(4) 0.076(3) Uani 1 1 d . . .
C11B C 1.1123(5) 0.9281(4) 0.5845(3) 0.060(2) Uani 1 1 d . . .
H11B H 1.1489 0.8998 0.5702 0.072 Uiso 1 1 calc R . .
C12B C 1.0534(5) 0.9036(4) 0.6119(3) 0.0503(17) Uani 1 1 d . . .
C13B C 0.9724(5) 0.7058(4) 0.6038(3) 0.0443(15) Uani 1 1 d . . .
H13C H 1.0122 0.6915 0.5813 0.053 Uiso 1 1 calc R . .
H13D H 1.0056 0.7139 0.6350 0.053 Uiso 1 1 calc R . .
C14B C 1.0501(5) 0.8324(4) 0.6184(3) 0.0471(16) Uani 1 1 d . . .
H14C H 1.0946 0.8127 0.6013 0.056 Uiso 1 1 calc R . .
H14D H 1.0716 0.8422 0.6517 0.056 Uiso 1 1 calc R . .
C15B C 0.9105(5) 0.7681(4) 0.5545(3) 0.0516(17) Uani 1 1 d . . .
H15C H 0.8987 0.8138 0.5565 0.062 Uiso 1 1 calc R . .
H15D H 0.8496 0.7311 0.5461 0.062 Uiso 1 1 calc R . .
C16B C 0.9642(6) 0.7482(5) 0.5140(3) 0.064(2) Uani 1 1 d . . .
H16C H 1.0253 0.7847 0.5217 0.076 Uiso 1 1 calc R . .
H16D H 0.9747 0.7016 0.5107 0.076 Uiso 1 1 calc R . .
C17B C 0.9105(10) 0.7436(8) 0.4678(4) 0.106(4) Uani 1 1 d . . .
H17E H 0.8963 0.7891 0.4717 0.127 Uiso 1 1 calc R . .
H17F H 0.8512 0.7049 0.4591 0.127 Uiso 1 1 calc R . .
C18B C 0.9657(12) 0.7289(8) 0.4284(4) 0.135(6) Uani 1 1 d . . .
H18G H 1.0303 0.7587 0.4398 0.203 Uiso 1 1 calc R . .
H18H H 0.9388 0.7402 0.4026 0.203 Uiso 1 1 calc R . .
H18I H 0.9632 0.6784 0.4176 0.203 Uiso 1 1 calc R . .
C19B C 0.6670(5) 0.5774(4) 0.6465(3) 0.0537(17) Uani 1 1 d . . .
C20B C 0.6240(7) 0.4961(5) 0.6394(4) 0.081(3) Uani 1 1 d . . .
H20D H 0.6731 0.4768 0.6477 0.121 Uiso 1 1 calc R . .
H20E H 0.5942 0.4697 0.6068 0.121 Uiso 1 1 calc R . .
H20F H 0.5780 0.4912 0.6592 0.121 Uiso 1 1 calc R . .
C21B C 0.5892(6) 0.6068(6) 0.6319(3) 0.072(2) Uani 1 1 d . . .
H21D H 0.5443 0.6048 0.6525 0.108 Uiso 1 1 calc R . .
H21E H 0.5581 0.5778 0.5999 0.108 Uiso 1 1 calc R . .
H21F H 0.6162 0.6564 0.6341 0.108 Uiso 1 1 calc R . .
C22B C 0.7068(6) 0.6156(5) 0.6991(3) 0.066(2) Uani 1 1 d . . .
H22D H 0.7289 0.6673 0.7061 0.099 Uiso 1 1 calc R . .
H22E H 0.7582 0.5988 0.7078 0.099 Uiso 1 1 calc R . .
H22F H 0.6583 0.6047 0.7167 0.099 Uiso 1 1 calc R . .
C23B C 0.7522(8) 0.4731(6) 0.4855(3) 0.093(3) Uani 1 1 d D . .
C24B C 0.7481(16) 0.5084(11) 0.4470(6) 0.096(6) Uiso 0.60 1 d PD . .
H24G H 0.8098 0.5394 0.4487 0.144 Uiso 0.60 1 calc PR . .
H24H H 0.7048 0.5367 0.4520 0.144 Uiso 0.60 1 calc PR . .
H24I H 0.7272 0.4708 0.4163 0.144 Uiso 0.60 1 calc PR . .
C24D C 0.6460(16) 0.456(3) 0.4690(16) 0.163(17) Uiso 0.40 1 d PD . .
H24J H 0.6338 0.4973 0.4628 0.244 Uiso 0.40 1 calc PR . .
H24K H 0.6132 0.4470 0.4932 0.244 Uiso 0.40 1 calc PR . .
H24L H 0.6243 0.4142 0.4406 0.244 Uiso 0.40 1 calc PR . .
C25B C 0.6581(13) 0.4115(11) 0.4765(7) 0.088(5) Uiso 0.60 1 d P . .
H25G H 0.6061 0.4314 0.4765 0.132 Uiso 0.60 1 calc PR . .
H25H H 0.6596 0.3907 0.5010 0.132 Uiso 0.60 1 calc PR . .
H25I H 0.6505 0.3743 0.4463 0.132 Uiso 0.60 1 calc PR . .
C25D C 0.727(5) 0.402(2) 0.494(2) 0.22(3) Uiso 0.40 1 d PD . .
H25J H 0.7829 0.3949 0.5083 0.331 Uiso 0.40 1 calc PR . .
H25K H 0.6990 0.3623 0.4649 0.331 Uiso 0.40 1 calc PR . .
H25L H 0.6828 0.4024 0.5154 0.331 Uiso 0.40 1 calc PR . .
C26B C 0.8307(12) 0.4358(9) 0.4796(6) 0.085(5) Uiso 0.60 1 d PD . .
H26G H 0.8176 0.4007 0.4481 0.127 Uiso 0.60 1 calc PR . .
H26H H 0.8329 0.4116 0.5022 0.127 Uiso 0.60 1 calc PR . .
H26I H 0.8903 0.4718 0.4847 0.127 Uiso 0.60 1 calc PR . .
C26D C 0.799(3) 0.497(2) 0.4481(11) 0.118(11) Uiso 0.40 1 d PD . .
H26J H 0.7789 0.4566 0.4184 0.176 Uiso 0.40 1 calc PR . .
H26K H 0.8659 0.5106 0.4575 0.176 Uiso 0.40 1 calc PR . .
H26L H 0.7800 0.5371 0.4446 0.176 Uiso 0.40 1 calc PR . .
C27B C 0.9493(8) 1.0630(5) 0.6561(4) 0.079(3) Uani 1 1 d . . .
C28B C 0.8451(8) 1.0254(6) 0.6361(4) 0.090(3) Uani 1 1 d . . .
H28D H 0.8286 0.9773 0.6379 0.134 Uiso 1 1 calc R . .
H28E H 0.8319 1.0218 0.6037 0.134 Uiso 1 1 calc R . .
H28F H 0.8089 1.0530 0.6541 0.134 Uiso 1 1 calc R . .
C29B C 0.9755(11) 1.1372(6) 0.6482(6) 0.131(6) Uani 1 1 d . . .
H29D H 0.9538 1.1296 0.6156 0.196 Uiso 1 1 calc R . .
H29E H 1.0428 1.1587 0.6562 0.196 Uiso 1 1 calc R . .
H29F H 0.9461 1.1692 0.6680 0.196 Uiso 1 1 calc R . .
C30B C 0.9714(9) 1.0773(6) 0.7096(4) 0.102(4) Uani 1 1 d . . .
H30D H 0.9365 1.1080 0.7257 0.153 Uiso 1 1 calc R . .
H30E H 1.0378 1.1010 0.7214 0.153 Uiso 1 1 calc R . .
H30F H 0.9539 1.0318 0.7150 0.153 Uiso 1 1 calc R . .
C31B C 1.1809(9) 1.0165(6) 0.5438(5) 0.102(4) Uani 1 1 d D . .
C32B C 1.220(2) 0.9616(13) 0.5140(9) 0.139(9) Uiso 0.60 1 d PD . .
H32G H 1.1696 0.9243 0.4901 0.209 Uiso 0.60 1 calc PR . .
H32H H 1.2486 0.9401 0.5333 0.209 Uiso 0.60 1 calc PR . .
H32I H 1.2660 0.9846 0.4992 0.209 Uiso 0.60 1 calc PR . .
C32D C 1.157(2) 0.9539(13) 0.4963(8) 0.091(8) Uiso 0.40 1 d PD . .
H32J H 1.1968 0.9679 0.4756 0.137 Uiso 0.40 1 calc PR . .
H32K H 1.0921 0.9430 0.4822 0.137 Uiso 0.40 1 calc PR . .
H32L H 1.1672 0.9115 0.5012 0.137 Uiso 0.40 1 calc PR . .
C33B C 1.262(2) 1.0814(16) 0.5720(12) 0.203(16) Uiso 0.60 1 d PD . .
H33G H 1.2987 1.0693 0.5945 0.305 Uiso 0.60 1 calc PR . .
H33H H 1.2392 1.1207 0.5884 0.305 Uiso 0.60 1 calc PR . .
H33I H 1.3012 1.0961 0.5512 0.305 Uiso 0.60 1 calc PR . .
C33D C 1.2826(15) 1.0354(18) 0.5671(10) 0.096(8) Uiso 0.40 1 d PD . .
H33J H 1.2928 0.9945 0.5741 0.144 Uiso 0.40 1 calc PR . .
H33K H 1.2966 1.0765 0.5959 0.144 Uiso 0.40 1 calc PR . .
H33L H 1.3231 1.0473 0.5461 0.144 Uiso 0.40 1 calc PR . .
C34B C 1.1312(18) 1.0455(14) 0.5102(8) 0.122(8) Uiso 0.60 1 d PD . .
H34G H 1.1744 1.0623 0.4917 0.184 Uiso 0.60 1 calc PR . .
H34H H 1.1108 1.0851 0.5284 0.184 Uiso 0.60 1 calc PR . .
H34I H 1.0775 1.0071 0.4896 0.184 Uiso 0.60 1 calc PR . .
C34D C 1.169(3) 1.0833(15) 0.5359(13) 0.109(10) Uiso 0.40 1 d PD . .
H34J H 1.2013 1.0915 0.5114 0.164 Uiso 0.40 1 calc PR . .
H34K H 1.1943 1.1245 0.5646 0.164 Uiso 0.40 1 calc PR . .
H34L H 1.1028 1.0767 0.5266 0.164 Uiso 0.40 1 calc PR . .
C35B C 0.9560(6) 0.8978(4) 0.7757(2) 0.0513(17) Uani 1 1 d . . .
C36B C 1.0494(7) 0.9417(4) 0.7957(3) 0.062(2) Uani 1 1 d . . .
C37B C 1.0622(8) 1.0112(5) 0.8296(3) 0.078(3) Uani 1 1 d . . .
H37B H 1.1236 1.0414 0.8426 0.094 Uiso 1 1 calc R . .
C38B C 0.9888(10) 1.0368(5) 0.8445(3) 0.088(3) Uani 1 1 d D . .
C39B C 0.8990(8) 0.9919(5) 0.8257(3) 0.076(3) Uani 1 1 d . . .
H39B H 0.8489 1.0076 0.8362 0.091 Uiso 1 1 calc R . .
C40B C 0.8800(7) 0.9233(5) 0.7911(3) 0.062(2) Uani 1 1 d . . .
C41B C 0.6271(5) 0.7864(4) 0.6182(3) 0.0534(18) Uani 1 1 d . . .
C42B C 0.5691(5) 0.7737(5) 0.5750(3) 0.0547(18) Uani 1 1 d . . .
C43B C 0.4789(5) 0.7827(5) 0.5765(3) 0.060(2) Uani 1 1 d . . .
H43B H 0.4407 0.7751 0.5481 0.072 Uiso 1 1 calc R . .
C44B C 0.4438(5) 0.8020(5) 0.6172(3) 0.063(2) Uani 1 1 d . . .
C45B C 0.5005(6) 0.8117(5) 0.6587(3) 0.067(2) Uani 1 1 d . . .
H45B H 0.4773 0.8231 0.6867 0.081 Uiso 1 1 calc R . .
C46B C 0.5911(5) 0.8051(4) 0.6605(3) 0.0546(18) Uani 1 1 d . . .
C47B C 0.7813(6) 0.8750(5) 0.7718(3) 0.059(2) Uani 1 1 d . . .
H47C H 0.7408 0.8935 0.7926 0.071 Uiso 1 1 calc R . .
H47D H 0.7783 0.8267 0.7721 0.071 Uiso 1 1 calc R . .
C48B C 0.6476(5) 0.8115(5) 0.7067(3) 0.061(2) Uani 1 1 d . . .
H48C H 0.6567 0.7646 0.7036 0.073 Uiso 1 1 calc R . .
H48D H 0.6109 0.8225 0.7313 0.073 Uiso 1 1 calc R . .
C49B C 0.7399(7) 0.9403(5) 0.7197(3) 0.069(2) Uani 1 1 d . . .
H49C H 0.7192 0.9334 0.6868 0.083 Uiso 1 1 calc R . .
H49D H 0.8036 0.9735 0.7297 0.083 Uiso 1 1 calc R . .
C50B C 0.6757(12) 0.9771(8) 0.7490(6) 0.105(4) Uani 1 1 d D . .
H50C H 0.614(3) 0.941(4) 0.740(3) 0.08(3) Uiso 1 1 d D . .
H50D H 0.709(9) 0.988(7) 0.7809(19) 0.14(6) Uiso 1 1 d D . .
C51B C 0.655(3) 1.0380(18) 0.7346(17) 0.161(9) Uiso 0.50 1 d PD . .
H51G H 0.5944 1.0437 0.7414 0.193 Uiso 0.50 1 calc PR . .
H51H H 0.6545 1.0288 0.7012 0.193 Uiso 0.50 1 calc PR . .
C51D C 0.692(4) 1.0543(15) 0.7480(17) 0.161(9) Uiso 0.50 1 d PD . .
H51E H 0.7590 1.0766 0.7506 0.193 Uiso 0.50 1 calc PR . .
H51F H 0.6720 1.0833 0.7750 0.193 Uiso 0.50 1 calc PR . .
C52B C 0.737(4) 1.107(3) 0.766(2) 0.32(4) Uiso 0.50 1 d PD . .
H52G H 0.7310 1.1483 0.7585 0.482 Uiso 0.50 1 calc PR . .
H52H H 0.7965 1.0989 0.7591 0.482 Uiso 0.50 1 calc PR . .
H52I H 0.7360 1.1147 0.7985 0.482 Uiso 0.50 1 calc PR . .
C52D C 0.638(4) 1.055(4) 0.7023(19) 0.31(3) Uiso 0.50 1 d PD . .
H52J H 0.6501 1.1039 0.7029 0.464 Uiso 0.50 1 calc PR . .
H52K H 0.5713 1.0338 0.7001 0.464 Uiso 0.50 1 calc PR . .
H52L H 0.6579 1.0265 0.6755 0.464 Uiso 0.50 1 calc PR . .
C53B C 1.1382(6) 0.9236(5) 0.7799(3) 0.065(2) Uani 1 1 d . . .
C54B C 1.2224(8) 0.9549(7) 0.8235(4) 0.102(4) Uani 1 1 d . . .
H54D H 1.2379 1.0071 0.8360 0.153 Uiso 1 1 calc R . .
H54E H 1.2764 0.9415 0.8135 0.153 Uiso 1 1 calc R . .
H54F H 1.2042 0.9354 0.8475 0.153 Uiso 1 1 calc R . .
C55B C 1.1638(8) 0.9596(6) 0.7425(4) 0.086(3) Uani 1 1 d . . .
H55D H 1.1096 0.9446 0.7178 0.129 Uiso 1 1 calc R . .
H55E H 1.2145 0.9448 0.7293 0.129 Uiso 1 1 calc R . .
H55F H 1.1830 1.0117 0.7574 0.129 Uiso 1 1 calc R . .
C56B C 1.1283(6) 0.8422(5) 0.7596(3) 0.067(2) Uani 1 1 d . . .
H56D H 1.1016 0.8186 0.7804 0.101 Uiso 1 1 calc R . .
H56E H 1.1893 0.8358 0.7566 0.101 Uiso 1 1 calc R . .
H56F H 1.0876 0.8211 0.7290 0.101 Uiso 1 1 calc R . .
C57B C 1.0058(10) 1.1131(7) 0.8820(5) 0.113(4) Uiso 1 1 d D . .
C58B C 0.9818(19) 1.1095(14) 0.9275(7) 0.134(8) Uiso 0.60 1 d PD . .
H58G H 1.0224 1.0877 0.9408 0.201 Uiso 0.60 1 calc PR . .
H58H H 0.9173 1.0807 0.9224 0.201 Uiso 0.60 1 calc PR . .
H58I H 0.9902 1.1579 0.9490 0.201 Uiso 0.60 1 calc PR . .
C58D C 1.085(2) 1.125(2) 0.9215(11) 0.134(13) Uiso 0.40 1 d PD . .
H58J H 1.0826 1.1635 0.9492 0.200 Uiso 0.40 1 calc PR . .
H58K H 1.1443 1.1383 0.9120 0.200 Uiso 0.40 1 calc PR . .
H58L H 1.0772 1.0810 0.9285 0.200 Uiso 0.40 1 calc PR . .
C59B C 0.942(2) 1.1523(15) 0.8647(11) 0.150(10) Uiso 0.60 1 d PD . .
H59G H 0.8772 1.1260 0.8617 0.225 Uiso 0.60 1 calc PR . .
H59H H 0.9535 1.1546 0.8344 0.225 Uiso 0.60 1 calc PR . .
H59I H 0.9558 1.2008 0.8870 0.225 Uiso 0.60 1 calc PR . .
C59D C 0.912(2) 1.121(3) 0.8929(19) 0.177(19) Uiso 0.40 1 d PD . .
H59J H 0.9210 1.1684 0.9162 0.266 Uiso 0.40 1 calc PR . .
H59K H 0.8823 1.0841 0.9049 0.266 Uiso 0.40 1 calc PR . .
H59L H 0.8717 1.1164 0.8645 0.266 Uiso 0.40 1 calc PR . .
C60B C 1.096(3) 1.1629(19) 0.8806(13) 0.186(13) Uiso 0.60 1 d P . .
H60G H 1.1060 1.2102 0.9040 0.279 Uiso 0.60 1 calc PR . .
H60H H 1.0938 1.1669 0.8498 0.279 Uiso 0.60 1 calc PR . .
H60I H 1.1466 1.1441 0.8873 0.279 Uiso 0.60 1 calc PR . .
C60D C 1.023(3) 1.1714(15) 0.8594(11) 0.107(9) Uiso 0.40 1 d PD . .
H60J H 0.9689 1.1622 0.8362 0.161 Uiso 0.40 1 calc PR . .
H60K H 1.0772 1.1704 0.8444 0.161 Uiso 0.40 1 calc PR . .
H60L H 1.0353 1.2184 0.8833 0.161 Uiso 0.40 1 calc PR . .
C61B C 0.6045(6) 0.7519(5) 0.5285(3) 0.063(2) Uani 1 1 d . . .
C62B C 0.5296(7) 0.7377(7) 0.4856(3) 0.098(4) Uani 1 1 d . . .
H62D H 0.4751 0.6989 0.4839 0.147 Uiso 1 1 calc R . .
H62E H 0.5549 0.7241 0.4573 0.147 Uiso 1 1 calc R . .
H62F H 0.5119 0.7811 0.4887 0.147 Uiso 1 1 calc R . .
C63B C 0.6313(7) 0.6809(5) 0.5212(3) 0.074(2) Uani 1 1 d . . .
H63D H 0.6793 0.6881 0.5472 0.111 Uiso 1 1 calc R . .
H63E H 0.6547 0.6680 0.4923 0.111 Uiso 1 1 calc R . .
H63F H 0.5766 0.6423 0.5196 0.111 Uiso 1 1 calc R . .
C64B C 0.6902(6) 0.8135(6) 0.5292(3) 0.074(3) Uani 1 1 d . . .
H64D H 0.6718 0.8566 0.5319 0.111 Uiso 1 1 calc R . .
H64E H 0.7135 0.7988 0.5003 0.111 Uiso 1 1 calc R . .
H64F H 0.7390 0.8237 0.5556 0.111 Uiso 1 1 calc R . .
C65B C 0.3446(6) 0.8119(6) 0.6172(4) 0.077(3) Uani 1 1 d . . .
C66B C 0.3538(9) 0.8897(8) 0.6456(6) 0.142(6) Uani 1 1 d . . .
H66G H 0.3909 0.9216 0.6319 0.213 Uiso 1 1 calc R . .
H66H H 0.3843 0.9010 0.6776 0.213 Uiso 1 1 calc R . .
H66I H 0.2923 0.8962 0.6454 0.213 Uiso 1 1 calc R . .
C67B C 0.2855(7) 0.7602(8) 0.6385(5) 0.109(4) Uani 1 1 d . . .
H67G H 0.3107 0.7755 0.6717 0.163 Uiso 1 1 calc R . .
H67H H 0.2875 0.7115 0.6230 0.163 Uiso 1 1 calc R . .
H67I H 0.2214 0.7613 0.6342 0.163 Uiso 1 1 calc R . .
C68B C 0.2915(7) 0.7941(8) 0.5670(4) 0.112(4) Uani 1 1 d . . .
H68G H 0.2282 0.7964 0.5681 0.168 Uiso 1 1 calc R . .
H68H H 0.2897 0.7460 0.5476 0.168 Uiso 1 1 calc R . .
H68I H 0.3234 0.8289 0.5538 0.168 Uiso 1 1 calc R . .
C69 C 0.6842(16) 0.5882(15) 0.3414(8) 0.212(10) Uiso 1 1 d D . .
C70 C 0.6371(18) 0.6328(17) 0.3673(8) 0.254(12) Uiso 1 1 d D . .
H70 H 0.5946 0.6161 0.3848 0.304 Uiso 1 1 calc R . .
C71 C 0.6548(19) 0.7027(18) 0.3664(10) 0.317(17) Uiso 1 1 d D . .
H71 H 0.6245 0.7330 0.3847 0.380 Uiso 1 1 calc R . .
C72 C 0.716(2) 0.7307(18) 0.3398(12) 0.37(2) Uiso 1 1 d D . .
H72 H 0.7211 0.7754 0.3360 0.441 Uiso 1 1 calc R . .
C73 C 0.7668(17) 0.6843(13) 0.3196(8) 0.214(10) Uiso 1 1 d D . .
H73 H 0.8187 0.7038 0.3080 0.257 Uiso 1 1 calc R . .
C74 C 0.7478(15) 0.6120(12) 0.3153(7) 0.176(7) Uiso 1 1 d D . .
H74 H 0.7760 0.5811 0.2960 0.211 Uiso 1 1 calc R . .
C75 C 0.666(3) 0.5084(18) 0.3322(13) 0.38(2) Uiso 1 1 d D . .
H75A H 0.6251 0.4938 0.3522 0.570 Uiso 1 1 calc R . .
H75B H 0.7249 0.4988 0.3387 0.570 Uiso 1 1 calc R . .
H75C H 0.6369 0.4815 0.2996 0.570 Uiso 1 1 calc R . .
C76 C 0.469(2) 0.7305(15) 0.7695(10) 0.263(13) Uiso 1 1 d D . .
H76A H 0.4910 0.7271 0.7400 0.315 Uiso 1 1 calc R . .
H76B H 0.4132 0.6897 0.7638 0.315 Uiso 1 1 calc R . .
C77 C 0.5468(18) 0.7317(13) 0.8073(9) 0.224(10) Uiso 1 1 d D . .
H77A H 0.6028 0.7273 0.7942 0.269 Uiso 1 1 calc R . .
H77B H 0.5251 0.6914 0.8185 0.269 Uiso 1 1 calc R . .
C78 C 0.5694(19) 0.8050(13) 0.8483(9) 0.229(10) Uiso 1 1 d D . .
H78A H 0.5595 0.7962 0.8775 0.274 Uiso 1 1 calc R . .
H78B H 0.6350 0.8326 0.8525 0.274 Uiso 1 1 calc R . .
C79 C 0.507(2) 0.8472(17) 0.8377(11) 0.314(17) Uiso 1 1 d D . .
H79A H 0.4673 0.8558 0.8610 0.377 Uiso 1 1 calc R . .
H79B H 0.5443 0.8938 0.8372 0.377 Uiso 1 1 calc R . .
C80 C 0.542(3) 0.000(2) 0.5420(12) 0.290(15) Uiso 1 1 d D . .
C81 C 0.552(2) 0.0609(12) 0.5286(11) 0.316(17) Uiso 1 1 d D . .
H81 H 0.5839 0.1050 0.5525 0.380 Uiso 1 1 calc R . .
C82 C 0.521(3) 0.0676(19) 0.4850(14) 0.40(2) Uiso 1 1 d D . .
H82 H 0.5397 0.1084 0.4762 0.482 Uiso 1 1 calc R . .
C83 C 0.575(3) 0.013(3) 0.5937(12) 0.24(2) Uiso 0.50 1 d PD . .
H83A H 0.5413 -0.0278 0.6015 0.357 Uiso 0.50 1 calc PR . .
H83B H 0.5638 0.0564 0.6130 0.357 Uiso 0.50 1 calc PR . .
H83C H 0.6415 0.0183 0.5993 0.357 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
O1A Sm1 O3B 178.48(15) . . ?
O1A Sm1 O1B 111.01(15) . . ?
O3B Sm1 O1B 67.58(15) . . ?
O1A Sm1 O3A 68.10(15) . . ?
O3B Sm1 O3A 113.32(16) . . ?
O1B Sm1 O3A 179.03(15) . . ?
O1A Sm1 Sm2A 33.84(10) . . ?
O3B Sm1 Sm2A 147.59(11) . . ?
O1B Sm1 Sm2A 144.83(10) . . ?
O3A Sm1 Sm2A 34.27(11) . . ?
O1A Sm1 Sm2B 145.04(11) . . ?
O3B Sm1 Sm2B 33.54(11) . . ?
O1B Sm1 Sm2B 34.04(10) . . ?
O3A Sm1 Sm2B 146.85(11) . . ?
Sm2A Sm1 Sm2B 178.697(14) . . ?
O2A Sm2A O4A 108.13(19) . . ?
O2A Sm2A O1A 144.15(16) . . ?
O4A Sm2A O1A 97.65(17) . . ?
O2A Sm2A O3A 97.70(18) . . ?
O4A Sm2A O3A 144.69(17) . . ?
O1A Sm2A O3A 72.45(16) . . ?
O2A Sm2A N1A 73.60(18) . . ?
O4A Sm2A N1A 101.67(18) . . ?
O1A Sm2A N1A 77.15(16) . . ?
O3A Sm2A N1A 108.58(17) . . ?
O2A Sm2A N2A 100.84(18) . . ?
O4A Sm2A N2A 74.63(18) . . ?
O1A Sm2A N2A 109.90(17) . . ?
O3A Sm2A N2A 77.22(17) . . ?
N1A Sm2A N2A 172.25(18) . . ?
O2A Sm2A Sm1 125.89(13) . . ?
O4A Sm2A Sm1 125.96(13) . . ?
O1A Sm2A Sm1 35.59(11) . . ?
O3A Sm2A Sm1 36.87(11) . . ?
N1A Sm2A Sm1 92.64(12) . . ?
N2A Sm2A Sm1 95.02(13) . . ?
O2B Sm2B O4B 108.05(19) . . ?
O2B Sm2B O3B 99.35(19) . . ?
O4B Sm2B O3B 143.52(17) . . ?
O2B Sm2B O1B 145.86(17) . . ?
O4B Sm2B O1B 96.38(18) . . ?
O3B Sm2B O1B 71.58(16) . . ?
O2B Sm2B N1B 74.55(17) . . ?
O4B Sm2B N1B 100.81(17) . . ?
O3B Sm2B N1B 109.53(16) . . ?
O1B Sm2B N1B 77.77(15) . . ?
O2B Sm2B N2B 100.03(19) . . ?
O4B Sm2B N2B 74.08(19) . . ?
O3B Sm2B N2B 77.87(17) . . ?
O1B Sm2B N2B 109.57(17) . . ?
N1B Sm2B N2B 171.26(17) . . ?
O2B Sm2B Sm1 127.58(14) . . ?
O4B Sm2B Sm1 124.37(13) . . ?
O3B Sm2B Sm1 35.49(11) . . ?
O1B Sm2B Sm1 36.09(11) . . ?
N1B Sm2B Sm1 94.71(11) . . ?
N2B Sm2B Sm1 94.03(13) . . ?
C1A O1A Sm2A 115.1(4) . . ?
C1A O1A Sm1 133.5(4) . . ?
Sm2A O1A Sm1 110.57(17) . . ?
C7A O2A Sm2A 146.6(4) . . ?
C35A O3A Sm2A 119.7(4) . . ?
C35A O3A Sm1 130.0(4) . . ?
Sm2A O3A Sm1 108.86(18) . . ?
C41A O4A Sm2A 145.1(4) . . ?
C1B O1B Sm2B 117.1(4) . . ?
C1B O1B Sm1 132.0(4) . . ?
Sm2B O1B Sm1 109.87(17) . . ?
C7B O2B Sm2B 145.5(4) . . ?
C35B O3B Sm2B 117.3(4) . . ?
C35B O3B Sm1 130.9(4) . . ?
Sm2B O3B Sm1 110.97(18) . . ?
C41B O4B Sm2B 146.9(5) . . ?
C76 O5 C79 115(2) . . ?
C14A N1A C13A 106.6(5) . . ?
C14A N1A C15A 112.3(5) . . ?
C13A N1A C15A 112.4(6) . . ?
C14A N1A Sm2A 105.3(4) . . ?
C13A N1A Sm2A 109.3(4) . . ?
C15A N1A Sm2A 110.6(4) . . ?
C47A N2A C49A 111.8(6) . . ?
C47A N2A C48A 107.3(5) . . ?
C49A N2A C48A 112.0(6) . . ?
C47A N2A Sm2A 109.4(4) . . ?
C49A N2A Sm2A 110.1(4) . . ?
C48A N2A Sm2A 106.0(4) . . ?
C14B N1B C13B 107.5(5) . . ?
C14B N1B C15B 111.1(5) . . ?
C13B N1B C15B 111.9(5) . . ?
C14B N1B Sm2B 106.3(4) . . ?
C13B N1B Sm2B 108.6(4) . . ?
C15B N1B Sm2B 111.1(4) . . ?
C49B N2B C47B 112.0(7) . . ?
C49B N2B C48B 113.0(6) . . ?
C47B N2B C48B 107.0(6) . . ?
C49B N2B Sm2B 110.0(4) . . ?
C47B N2B Sm2B 107.9(4) . . ?
C48B N2B Sm2B 106.7(4) . . ?
O1A C1A C6A 117.0(6) . . ?
O1A C1A C2A 123.7(6) . . ?
C6A C1A C2A 119.3(6) . . ?
C3A C2A C1A 116.6(7) . . ?
C3A C2A C19A 118.2(7) . . ?
C1A C2A C19A 125.2(6) . . ?
C4A C3A C2A 126.2(8) . . ?
C4A C3A H3A 116.9 . . ?
C2A C3A H3A 116.9 . . ?
C3A C4A C5A 115.9(7) . . ?
C3A C4A C23A 122.4(8) . . ?
C5A C4A C23A 121.7(8) . . ?
C4A C5A C6A 121.7(8) . . ?
C4A C5A H5A 119.2 . . ?
C6A C5A H5A 119.2 . . ?
C5A C6A C1A 120.3(7) . . ?
C5A C6A C13A 120.6(7) . . ?
C1A C6A C13A 119.1(6) . . ?
O2A C7A C8A 122.7(6) . . ?
O2A C7A C12A 118.3(6) . . ?
C8A C7A C12A 119.0(6) . . ?
C9A C8A C7A 118.0(6) . . ?
C9A C8A C27A 121.3(6) . . ?
C7A C8A C27A 120.7(6) . . ?
C10A C9A C8A 123.9(7) . . ?
C10A C9A H9A 118.1 . . ?
C8A C9A H9A 118.1 . . ?
C11A C10A C9A 116.6(7) . . ?
C11A C10A C31A 119.7(7) . . ?
C9A C10A C31A 123.7(7) . . ?
C10A C11A C12A 122.2(7) . . ?
C10A C11A H11A 118.9 . . ?
C12A C11A H11A 118.9 . . ?
C11A C12A C7A 120.3(6) . . ?
C11A C12A C14A 119.8(6) . . ?
C7A C12A C14A 119.9(6) . . ?
N1A C13A C6A 113.8(6) . . ?
N1A C13A H13A 108.8 . . ?
C6A C13A H13A 108.8 . . ?
N1A C13A H13B 108.8 . . ?
C6A C13A H13B 108.8 . . ?
H13A C13A H13B 107.7 . . ?
N1A C14A C12A 117.2(6) . . ?
N1A C14A H14A 108.0 . . ?
C12A C14A H14A 108.0 . . ?
N1A C14A H14B 108.0 . . ?
C12A C14A H14B 108.0 . . ?
H14A C14A H14B 107.2 . . ?
N1A C15A C16A 116.9(6) . . ?
N1A C15A H15A 108.1 . . ?
C16A C15A H15A 108.1 . . ?
N1A C15A H15B 108.1 . . ?
C16A C15A H15B 108.1 . . ?
H15A C15A H15B 107.3 . . ?
C17C C16A C17A 25.0(12) . . ?
C17C C16A C15A 113.2(13) . . ?
C17A C16A C15A 107.2(11) . . ?
C17C C16A H16A 82(6) . . ?
C17A C16A H16A 107(7) . . ?
C15A C16A H16A 106(7) . . ?
C17C C16A H16B 121(4) . . ?
C17A C16A H16B 101(4) . . ?
C15A C16A H16B 105(4) . . ?
H16A C16A H16B 129(8) . . ?
C16A C17A C18A 111(2) . . ?
C16A C17A H17A 109.4 . . ?
C18A C17A H17A 109.4 . . ?
C16A C17A H17B 109.4 . . ?
C18A C17A H17B 109.4 . . ?
H17A C17A H17B 108.0 . . ?
C16A C17C C18C 99(3) . . ?
C16A C17C H17C 112.1 . . ?
C18C C17C H17C 112.1 . . ?
C16A C17C H17D 112.1 . . ?
C18C C17C H17D 112.1 . . ?
H17C C17C H17D 109.7 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17C C18C H18D 109.5 . . ?
C17C C18C H18E 109.5 . . ?
H18D C18C H18E 109.5 . . ?
C17C C18C H18F 109.5 . . ?
H18D C18C H18F 109.5 . . ?
H18E C18C H18F 109.5 . . ?
C21A C19A C2A 116.0(6) . . ?
C21A C19A C20A 109.4(7) . . ?
C2A C19A C20A 107.4(6) . . ?
C21A C19A C22A 105.6(7) . . ?
C2A C19A C22A 110.3(7) . . ?
C20A C19A C22A 107.9(7) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C26C C23A C25A 57.5(19) . . ?
C26C C23A C24A 132(3) . . ?
C25A C23A C24A 106.7(19) . . ?
C26C C23A C25C 102(2) . . ?
C25A C23A C25C 48.1(14) . . ?
C24A C23A C25C 62.9(18) . . ?
C26C C23A C24C 120(2) . . ?
C25A C23A C24C 134.0(15) . . ?
C24A C23A C24C 35.7(16) . . ?
C25C C23A C24C 97.7(17) . . ?
C26C C23A C26A 47.3(19) . . ?
C25A C23A C26A 104.4(14) . . ?
C24A C23A C26A 116(2) . . ?
C25C C23A C26A 140.9(17) . . ?
C24C C23A C26A 84.1(14) . . ?
C26C C23A C4A 115(2) . . ?
C25A C23A C4A 108.9(12) . . ?
C24A C23A C4A 112.7(17) . . ?
C25C C23A C4A 107.8(14) . . ?
C24C C23A C4A 111.1(12) . . ?
C26A C23A C4A 107.9(11) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C24C H24D 109.5 . . ?
C23A C24C H24E 109.5 . . ?
H24D C24C H24E 109.5 . . ?
C23A C24C H24F 109.5 . . ?
H24D C24C H24F 109.5 . . ?
H24E C24C H24F 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C23A C25C H25D 109.5 . . ?
C23A C25C H25E 109.5 . . ?
H25D C25C H25E 109.5 . . ?
C23A C25C H25F 109.5 . . ?
H25D C25C H25F 109.5 . . ?
H25E C25C H25F 109.5 . . ?
C23A C26A H26A 109.5 . . ?
C23A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C23A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C23A C26C H26D 109.5 . . ?
C23A C26C H26E 109.5 . . ?
H26D C26C H26E 109.5 . . ?
C23A C26C H26F 109.5 . . ?
H26D C26C H26F 109.5 . . ?
H26E C26C H26F 109.5 . . ?
C30A C27A C29A 110.6(7) . . ?
C30A C27A C8A 110.2(7) . . ?
C29A C27A C8A 109.8(7) . . ?
C30A C27A C28A 105.8(7) . . ?
C29A C27A C28A 108.3(8) . . ?
C8A C27A C28A 112.0(6) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C32C C31A C33C 127(2) . . ?
C32C C31A C34C 91(2) . . ?
C33C C31A C34C 98(3) . . ?
C32C C31A C34A 135.9(16) . . ?
C33C C31A C34A 38.7(15) . . ?
C34C C31A C34A 62(2) . . ?
C32C C31A C32A 37.3(13) . . ?
C33C C31A C32A 128.0(18) . . ?
C34C C31A C32A 54(2) . . ?
C34A C31A C32A 109.1(12) . . ?
C32C C31A C10A 111.8(15) . . ?
C33C C31A C10A 116.9(16) . . ?
C34C C31A C10A 101(2) . . ?
C34A C31A C10A 107.7(10) . . ?
C32A C31A C10A 111.5(9) . . ?
C32C C31A C33A 73.4(16) . . ?
C33C C31A C33A 74.1(17) . . ?
C34C C31A C33A 151(2) . . ?
C34A C31A C33A 112.5(12) . . ?
C32A C31A C33A 108.5(12) . . ?
C10A C31A C33A 107.5(9) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C32C H32D 109.5 . . ?
C31A C32C H32E 109.5 . . ?
H32D C32C H32E 109.5 . . ?
C31A C32C H32F 109.5 . . ?
H32D C32C H32F 109.5 . . ?
H32E C32C H32F 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31A C33C H33D 109.5 . . ?
C31A C33C H33E 109.5 . . ?
H33D C33C H33E 109.5 . . ?
C31A C33C H33F 109.5 . . ?
H33D C33C H33F 109.5 . . ?
H33E C33C H33F 109.5 . . ?
C31A C34A H34A 109.5 . . ?
C31A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C31A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C31A C34C H34D 109.5 . . ?
C31A C34C H34E 109.5 . . ?
H34D C34C H34E 109.5 . . ?
C31A C34C H34F 109.5 . . ?
H34D C34C H34F 109.5 . . ?
H34E C34C H34F 109.5 . . ?
O3A C35A C40A 117.7(6) . . ?
O3A C35A C36A 123.7(7) . . ?
C40A C35A C36A 118.5(7) . . ?
C37A C36A C35A 117.1(8) . . ?
C37A C36A C53A 118.6(7) . . ?
C35A C36A C53A 124.0(7) . . ?
C38A C37A C36A 125.4(8) . . ?
C38A C37A H37A 117.3 . . ?
C36A C37A H37A 117.3 . . ?
C37A C38A C39A 115.9(8) . . ?
C37A C38A C57A 122.7(9) . . ?
C39A C38A C57A 121.5(9) . . ?
C38A C39A C40A 122.2(8) . . ?
C38A C39A H39A 118.9 . . ?
C40A C39A H39A 118.9 . . ?
C39A C40A C35A 120.8(7) . . ?
C39A C40A C47A 118.9(7) . . ?
C35A C40A C47A 120.4(7) . . ?
O4A C41A C42A 123.9(6) . . ?
O4A C41A C46A 117.6(6) . . ?
C42A C41A C46A 118.5(6) . . ?
C43A C42A C41A 118.0(7) . . ?
C43A C42A C61A 121.5(7) . . ?
C41A C42A C61A 120.4(6) . . ?
C44A C43A C42A 125.0(8) . . ?
C44A C43A H43A 117.5 . . ?
C42A C43A H43A 117.5 . . ?
C43A C44A C45A 116.3(7) . . ?
C43A C44A C65A 123.6(8) . . ?
C45A C44A C65A 120.1(8) . . ?
C44A C45A C46A 121.7(7) . . ?
C44A C45A H45A 119.1 . . ?
C46A C45A H45A 119.1 . . ?
C45A C46A C41A 120.2(7) . . ?
C45A C46A C48A 120.5(7) . . ?
C41A C46A C48A 119.2(6) . . ?
N2A C47A C40A 114.4(6) . . ?
N2A C47A H47A 108.7 . . ?
C40A C47A H47A 108.7 . . ?
N2A C47A H47B 108.7 . . ?
C40A C47A H47B 108.7 . . ?
H47A C47A H47B 107.6 . . ?
N2A C48A C46A 115.7(6) . . ?
N2A C48A H48A 108.3 . . ?
C46A C48A H48A 108.3 . . ?
N2A C48A H48B 108.3 . . ?
C46A C48A H48B 108.3 . . ?
H48A C48A H48B 107.4 . . ?
N2A C49A C50A 117.8(7) . . ?
N2A C49A H49A 107.9 . . ?
C50A C49A H49A 107.9 . . ?
N2A C49A H49B 107.9 . . ?
C50A C49A H49B 107.9 . . ?
H49A C49A H49B 107.2 . . ?
C51A C50A C49A 113.7(12) . . ?
C51A C50A C51C 26.8(17) . . ?
C49A C50A C51C 108.8(15) . . ?
C51A C50A H50A 112(9) . . ?
C49A C50A H50A 102(8) . . ?
C51C C50A H50A 136(9) . . ?
C51A C50A H50B 127(6) . . ?
C49A C50A H50B 109(6) . . ?
C51C C50A H50B 110(6) . . ?
H50A C50A H50B 88(9) . . ?
C50A C51A C52A 112(2) . . ?
C50A C51A H51A 109.2 . . ?
C52A C51A H51A 109.2 . . ?
C50A C51A H51B 109.2 . . ?
C52A C51A H51B 109.2 . . ?
H51A C51A H51B 107.9 . . ?
C52C C51C C50A 115(3) . . ?
C52C C51C H51C 108.6 . . ?
C50A C51C H51C 108.6 . . ?
C52C C51C H51D 108.6 . . ?
C50A C51C H51D 108.6 . . ?
H51C C51C H51D 107.6 . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C51C C52C H52D 109.5 . . ?
C51C C52C H52E 109.5 . . ?
H52D C52C H52E 109.5 . . ?
C51C C52C H52F 109.5 . . ?
H52D C52C H52F 109.5 . . ?
H52E C52C H52F 109.5 . . ?
C55A C53A C56A 110.1(8) . . ?
C55A C53A C36A 108.6(7) . . ?
C56A C53A C36A 113.8(6) . . ?
C55A C53A C54A 109.4(7) . . ?
C56A C53A C54A 105.2(7) . . ?
C36A C53A C54A 109.8(7) . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C53A C55A H55A 109.5 . . ?
C53A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C53A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C53A C56A H56A 109.5 . . ?
C53A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C53A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C58A C57A C60C 44.1(15) . . ?
C58A C57A C59C 132(2) . . ?
C60C C57A C59C 114(2) . . ?
C58A C57A C58C 50.2(16) . . ?
C60C C57A C58C 94(2) . . ?
C59C C57A C58C 114(2) . . ?
C58A C57A C59A 113.9(18) . . ?
C60C C57A C59A 140.7(19) . . ?
C59C C57A C59A 51.0(16) . . ?
C58C C57A C59A 69.1(19) . . ?
C58A C57A C60A 110.2(19) . . ?
C60C C57A C60A 70.6(19) . . ?
C59C C57A C60A 50.0(16) . . ?
C58C C57A C60A 141(2) . . ?
C59A C57A C60A 100.4(16) . . ?
C58A C57A C38A 115.1(14) . . ?
C60C C57A C38A 112.1(17) . . ?
C59C C57A C38A 112.6(17) . . ?
C58C C57A C38A 109.8(17) . . ?
C59A C57A C38A 107.1(15) . . ?
C60A C57A C38A 109.1(15) . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57A C58C H58D 109.5 . . ?
C57A C58C H58E 109.5 . . ?
H58D C58C H58E 109.5 . . ?
C57A C58C H58F 109.5 . . ?
H58D C58C H58F 109.5 . . ?
H58E C58C H58F 109.5 . . ?
C57A C59A H59A 109.5 . . ?
C57A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C57A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57A C59C H59D 109.5 . . ?
C57A C59C H59E 109.5 . . ?
H59D C59C H59E 109.5 . . ?
C57A C59C H59F 109.5 . . ?
H59D C59C H59F 109.5 . . ?
H59E C59C H59F 109.5 . . ?
C57A C60A H60A 109.5 . . ?
C57A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C57A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C57A C60C H60D 109.5 . . ?
C57A C60C H60E 109.5 . . ?
H60D C60C H60E 109.5 . . ?
C57A C60C H60F 109.5 . . ?
H60D C60C H60F 109.5 . . ?
H60E C60C H60F 109.5 . . ?
C63A C61A C62A 106.1(7) . . ?
C63A C61A C42A 110.4(7) . . ?
C62A C61A C42A 112.9(7) . . ?
C63A C61A C64A 109.5(7) . . ?
C62A C61A C64A 107.7(7) . . ?
C42A C61A C64A 110.1(6) . . ?
C61A C62A H62A 109.5 . . ?
C61A C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C61A C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C61A C63A H63A 109.5 . . ?
C61A C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C61A C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C61A C64A H64A 109.5 . . ?
C61A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C61A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C68A C65A C66A 108.5(12) . . ?
C68A C65A C66C 56.4(19) . . ?
C66A C65A C66C 55.3(19) . . ?
C68A C65A C67C 124.8(17) . . ?
C66A C65A C67C 83.9(17) . . ?
C66C C65A C67C 127(2) . . ?
C68A C65A C67A 104.5(12) . . ?
C66A C65A C67A 113.2(13) . . ?
C66C C65A C67A 140(2) . . ?
C67C C65A C67A 30.6(14) . . ?
C68A C65A C44A 113.1(11) . . ?
C66A C65A C44A 108.7(10) . . ?
C66C C65A C44A 111.4(19) . . ?
C67C C65A C44A 112.7(15) . . ?
C67A C65A C44A 108.9(10) . . ?
C68A C65A C68C 44.5(15) . . ?
C66A C65A C68C 140.7(18) . . ?
C66C C65A C68C 100(2) . . ?
C67C C65A C68C 92(2) . . ?
C67A C65A C68C 64.0(16) . . ?
C44A C65A C68C 108.8(16) . . ?
C65A C66A H66A 109.5 . . ?
C65A C66A H66B 109.5 . . ?
H66A C66A H66B 109.5 . . ?
C65A C66A H66C 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C65A C66C H66D 109.5 . . ?
C65A C66C H66E 109.5 . . ?
H66D C66C H66E 109.5 . . ?
C65A C66C H66F 109.5 . . ?
H66D C66C H66F 109.5 . . ?
H66E C66C H66F 109.5 . . ?
C65A C67A H67A 109.5 . . ?
C65A C67A H67B 109.5 . . ?
H67A C67A H67B 109.5 . . ?
C65A C67A H67C 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C65A C67C H67D 109.5 . . ?
C65A C67C H67E 109.5 . . ?
H67D C67C H67E 109.5 . . ?
C65A C67C H67F 109.5 . . ?
H67D C67C H67F 109.5 . . ?
H67E C67C H67F 109.5 . . ?
C65A C68A H68A 109.5 . . ?
C65A C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C65A C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C65A C68C H68D 109.5 . . ?
C65A C68C H68E 109.5 . . ?
H68D C68C H68E 109.5 . . ?
C65A C68C H68F 109.5 . . ?
H68D C68C H68F 109.5 . . ?
H68E C68C H68F 109.5 . . ?
O1B C1B C2B 124.9(6) . . ?
O1B C1B C6B 116.5(6) . . ?
C2B C1B C6B 118.6(6) . . ?
C3B C2B C1B 117.0(7) . . ?
C3B C2B C19B 118.7(7) . . ?
C1B C2B C19B 124.1(6) . . ?
C4B C3B C2B 125.5(7) . . ?
C4B C3B H3B 117.2 . . ?
C2B C3B H3B 117.2 . . ?
C3B C4B C5B 116.9(7) . . ?
C3B C4B C23B 124.0(8) . . ?
C5B C4B C23B 119.1(8) . . ?
C4B C5B C6B 121.1(7) . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B H5B 119.4 . . ?
C5B C6B C1B 120.9(6) . . ?
C5B C6B C13B 119.0(6) . . ?
C1B C6B C13B 120.1(6) . . ?
O2B C7B C12B 117.8(6) . . ?
O2B C7B C8B 123.7(7) . . ?
C12B C7B C8B 118.5(7) . . ?
C9B C8B C7B 117.3(7) . . ?
C9B C8B C27B 122.3(7) . . ?
C7B C8B C27B 120.4(7) . . ?
C8B C9B C10B 125.5(7) . . ?
C8B C9B H9B 117.3 . . ?
C10B C9B H9B 117.3 . . ?
C9B C10B C11B 115.6(8) . . ?
C9B C10B C31B 123.8(8) . . ?
C11B C10B C31B 120.6(9) . . ?
C12B C11B C10B 122.4(8) . . ?
C12B C11B H11B 118.8 . . ?
C10B C11B H11B 118.8 . . ?
C11B C12B C7B 120.5(7) . . ?
C11B C12B C14B 119.6(6) . . ?
C7B C12B C14B 119.9(6) . . ?
C6B C13B N1B 112.9(5) . . ?
C6B C13B H13C 109.0 . . ?
N1B C13B H13C 109.0 . . ?
C6B C13B H13D 109.0 . . ?
N1B C13B H13D 109.0 . . ?
H13C C13B H13D 107.8 . . ?
N1B C14B C12B 116.4(6) . . ?
N1B C14B H14C 108.2 . . ?
C12B C14B H14C 108.2 . . ?
N1B C14B H14D 108.2 . . ?
C12B C14B H14D 108.2 . . ?
H14C C14B H14D 107.3 . . ?
N1B C15B C16B 117.2(6) . . ?
N1B C15B H15C 108.0 . . ?
C16B C15B H15C 108.0 . . ?
N1B C15B H15D 108.0 . . ?
C16B C15B H15D 108.0 . . ?
H15C C15B H15D 107.3 . . ?
C17B C16B C15B 111.7(7) . . ?
C17B C16B H16C 109.3 . . ?
C15B C16B H16C 109.3 . . ?
C17B C16B H16D 109.3 . . ?
C15B C16B H16D 109.3 . . ?
H16C C16B H16D 107.9 . . ?
C16B C17B C18B 112.0(10) . . ?
C16B C17B H17E 109.2 . . ?
C18B C17B H17E 109.2 . . ?
C16B C17B H17F 109.2 . . ?
C18B C17B H17F 109.2 . . ?
H17E C17B H17F 107.9 . . ?
C17B C18B H18G 109.5 . . ?
C17B C18B H18H 109.5 . . ?
H18G C18B H18H 109.5 . . ?
C17B C18B H18I 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
C21B C19B C22B 109.8(7) . . ?
C21B C19B C20B 109.0(7) . . ?
C22B C19B C20B 105.9(7) . . ?
C21B C19B C2B 108.0(6) . . ?
C22B C19B C2B 115.0(6) . . ?
C20B C19B C2B 109.0(7) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C25D C23B C26D 133(3) . . ?
C25D C23B C24D 86(3) . . ?
C26D C23B C24D 106(2) . . ?
C25D C23B C26B 67(3) . . ?
C26D C23B C26B 76.4(17) . . ?
C24D C23B C26B 140(2) . . ?
C25D C23B C4B 105(2) . . ?
C26D C23B C4B 115.2(16) . . ?
C24D C23B C4B 105(2) . . ?
C26B C23B C4B 110.1(10) . . ?
C25D C23B C24B 144(3) . . ?
C26D C23B C24B 32.0(14) . . ?
C24D C23B C24B 77(2) . . ?
C26B C23B C24B 107.6(13) . . ?
C4B C23B C24B 109.5(11) . . ?
C25D C23B C25B 46(2) . . ?
C26D C23B C25B 126.2(18) . . ?
C24D C23B C25B 39.9(18) . . ?
C26B C23B C25B 106.4(12) . . ?
C4B C23B C25B 113.7(11) . . ?
C24B C23B C25B 109.4(13) . . ?
C23B C24B H24G 109.5 . . ?
C23B C24B H24H 109.5 . . ?
H24G C24B H24H 109.5 . . ?
C23B C24B H24I 109.5 . . ?
H24G C24B H24I 109.5 . . ?
H24H C24B H24I 109.5 . . ?
C23B C24D H24J 109.5 . . ?
C23B C24D H24K 109.5 . . ?
H24J C24D H24K 109.5 . . ?
C23B C24D H24L 109.5 . . ?
H24J C24D H24L 109.5 . . ?
H24K C24D H24L 109.5 . . ?
C23B C25B H25G 109.5 . . ?
C23B C25B H25H 109.5 . . ?
H25G C25B H25H 109.5 . . ?
C23B C25B H25I 109.5 . . ?
H25G C25B H25I 109.5 . . ?
H25H C25B H25I 109.5 . . ?
C23B C25D H25J 109.5 . . ?
C23B C25D H25K 109.5 . . ?
H25J C25D H25K 109.5 . . ?
C23B C25D H25L 109.5 . . ?
H25J C25D H25L 109.5 . . ?
H25K C25D H25L 109.5 . . ?
C23B C26B H26G 109.5 . . ?
C23B C26B H26H 109.5 . . ?
H26G C26B H26H 109.5 . . ?
C23B C26B H26I 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
C23B C26D H26J 109.5 . . ?
C23B C26D H26K 109.5 . . ?
H26J C26D H26K 109.5 . . ?
C23B C26D H26L 109.5 . . ?
H26J C26D H26L 109.5 . . ?
H26K C26D H26L 109.5 . . ?
C28B C27B C30B 111.0(9) . . ?
C28B C27B C8B 109.4(8) . . ?
C30B C27B C8B 109.0(8) . . ?
C28B C27B C29B 108.0(9) . . ?
C30B C27B C29B 108.7(10) . . ?
C8B C27B C29B 110.7(8) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C32B C31B C33B 107(2) . . ?
C32B C31B C34D 127.5(19) . . ?
C33B C31B C34D 69.6(19) . . ?
C32B C31B C33D 73.6(17) . . ?
C33B C31B C33D 39.9(17) . . ?
C34D C31B C33D 107(2) . . ?
C32B C31B C32D 38.0(13) . . ?
C33B C31B C32D 138(2) . . ?
C34D C31B C32D 109(2) . . ?
C33D C31B C32D 111.2(18) . . ?
C32B C31B C10B 117.4(13) . . ?
C33B C31B C10B 108.9(18) . . ?
C34D C31B C10B 112.3(16) . . ?
C33D C31B C10B 107.4(15) . . ?
C32D C31B C10B 109.7(14) . . ?
C32B C31B C34B 106.6(17) . . ?
C33B C31B C34B 102.4(19) . . ?
C34D C31B C34B 35.0(14) . . ?
C33D C31B C34B 132.8(17) . . ?
C32D C31B C34B 77.2(16) . . ?
C10B C31B C34B 113.0(13) . . ?
C31B C32B H32G 109.5 . . ?
C31B C32B H32H 109.5 . . ?
H32G C32B H32H 109.5 . . ?
C31B C32B H32I 109.5 . . ?
H32G C32B H32I 109.5 . . ?
H32H C32B H32I 109.5 . . ?
C31B C32D H32J 109.5 . . ?
C31B C32D H32K 109.5 . . ?
H32J C32D H32K 109.5 . . ?
C31B C32D H32L 109.5 . . ?
H32J C32D H32L 109.5 . . ?
H32K C32D H32L 109.5 . . ?
C31B C33B H33G 109.5 . . ?
C31B C33B H33H 109.5 . . ?
H33G C33B H33H 109.5 . . ?
C31B C33B H33I 109.5 . . ?
H33G C33B H33I 109.5 . . ?
H33H C33B H33I 109.5 . . ?
C31B C33D H33J 109.5 . . ?
C31B C33D H33K 109.5 . . ?
H33J C33D H33K 109.5 . . ?
C31B C33D H33L 109.5 . . ?
H33J C33D H33L 109.5 . . ?
H33K C33D H33L 109.5 . . ?
C31B C34B H34G 109.5 . . ?
C31B C34B H34H 109.5 . . ?
H34G C34B H34H 109.5 . . ?
C31B C34B H34I 109.5 . . ?
H34G C34B H34I 109.5 . . ?
H34H C34B H34I 109.5 . . ?
C31B C34D H34J 109.5 . . ?
C31B C34D H34K 109.5 . . ?
H34J C34D H34K 109.5 . . ?
C31B C34D H34L 109.5 . . ?
H34J C34D H34L 109.5 . . ?
H34K C34D H34L 109.5 . . ?
O3B C35B C36B 123.5(7) . . ?
O3B C35B C40B 116.7(7) . . ?
C36B C35B C40B 119.8(7) . . ?
C35B C36B C37B 116.9(9) . . ?
C35B C36B C53B 125.3(7) . . ?
C37B C36B C53B 117.5(8) . . ?
C38B C37B C36B 123.9(10) . . ?
C38B C37B H37B 118.1 . . ?
C36B C37B H37B 118.1 . . ?
C39B C38B C37B 117.8(8) . . ?
C39B C38B C57B 119.9(11) . . ?
C37B C38B C57B 122.3(12) . . ?
C38B C39B C40B 122.1(9) . . ?
C38B C39B H39B 119.0 . . ?
C40B C39B H39B 119.0 . . ?
C39B C40B C35B 119.6(9) . . ?
C39B C40B C47B 120.8(8) . . ?
C35B C40B C47B 119.6(7) . . ?
O4B C41B C42B 123.5(7) . . ?
O4B C41B C46B 117.7(7) . . ?
C42B C41B C46B 118.8(6) . . ?
C43B C42B C41B 117.8(7) . . ?
C43B C42B C61B 121.7(7) . . ?
C41B C42B C61B 120.5(6) . . ?
C44B C43B C42B 124.0(8) . . ?
C44B C43B H43B 118.0 . . ?
C42B C43B H43B 118.0 . . ?
C43B C44B C45B 117.2(7) . . ?
C43B C44B C65B 122.2(8) . . ?
C45B C44B C65B 120.6(8) . . ?
C44B C45B C46B 122.5(8) . . ?
C44B C45B H45B 118.8 . . ?
C46B C45B H45B 118.8 . . ?
C45B C46B C41B 119.7(7) . . ?
C45B C46B C48B 120.0(7) . . ?
C41B C46B C48B 120.1(6) . . ?
C40B C47B N2B 114.4(6) . . ?
C40B C47B H47C 108.7 . . ?
N2B C47B H47C 108.7 . . ?
C40B C47B H47D 108.7 . . ?
N2B C47B H47D 108.7 . . ?
H47C C47B H47D 107.6 . . ?
C46B C48B N2B 115.1(6) . . ?
C46B C48B H48C 108.5 . . ?
N2B C48B H48C 108.5 . . ?
C46B C48B H48D 108.5 . . ?
N2B C48B H48D 108.5 . . ?
H48C C48B H48D 107.5 . . ?
N2B C49B C50B 116.7(8) . . ?
N2B C49B H49C 108.1 . . ?
C50B C49B H49C 108.1 . . ?
N2B C49B H49D 108.1 . . ?
C50B C49B H49D 108.1 . . ?
H49C C49B H49D 107.3 . . ?
C51B C50B C51D 23(2) . . ?
C51B C50B C49B 114(2) . . ?
C51D C50B C49B 110(2) . . ?
C51B C50B H50C 102(6) . . ?
C51D C50B H50C 124(6) . . ?
C49B C50B H50C 105(6) . . ?
C51B C50B H50D 120(9) . . ?
C51D C50B H50D 101(8) . . ?
C49B C50B H50D 100(8) . . ?
H50C C50B H50D 115(10) . . ?
C50B C51B C52B 103(4) . . ?
C50B C51B H51G 111.1 . . ?
C52B C51B H51G 111.1 . . ?
C50B C51B H51H 111.1 . . ?
C52B C51B H51H 111.1 . . ?
H51G C51B H51H 109.1 . . ?
C50B C51D C52D 112(4) . . ?
C50B C51D H51E 109.2 . . ?
C52D C51D H51E 109.2 . . ?
C50B C51D H51F 109.2 . . ?
C52D C51D H51F 109.2 . . ?
H51E C51D H51F 107.9 . . ?
C51B C52B H52G 109.5 . . ?
C51B C52B H52H 109.5 . . ?
H52G C52B H52H 109.5 . . ?
C51B C52B H52I 109.5 . . ?
H52G C52B H52I 109.5 . . ?
H52H C52B H52I 109.5 . . ?
C51D C52D H52J 109.5 . . ?
C51D C52D H52K 109.5 . . ?
H52J C52D H52K 109.5 . . ?
C51D C52D H52L 109.5 . . ?
H52J C52D H52L 109.5 . . ?
H52K C52D H52L 109.5 . . ?
C56B C53B C36B 115.0(7) . . ?
C56B C53B C55B 109.9(7) . . ?
C36B C53B C55B 107.3(8) . . ?
C56B C53B C54B 104.6(8) . . ?
C36B C53B C54B 110.1(8) . . ?
C55B C53B C54B 109.9(8) . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C53B C55B H55D 109.5 . . ?
C53B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C53B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C53B C56B H56D 109.5 . . ?
C53B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C53B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C60B C57B C58B 121(2) . . ?
C60B C57B C58D 67(2) . . ?
C58B C57B C58D 61.4(18) . . ?
C60B C57B C59D 135(3) . . ?
C58B C57B C59D 61(2) . . ?
C58D C57B C59D 120(3) . . ?
C60B C57B C60D 50.7(17) . . ?
C58B C57B C60D 135.2(19) . . ?
C58D C57B C60D 114(2) . . ?
C59D C57B C60D 95(2) . . ?
C60B C57B C59B 96.3(19) . . ?
C58B C57B C59B 106.1(18) . . ?
C58D C57B C59B 142(2) . . ?
C59D C57B C59B 49(2) . . ?
C60D C57B C59B 47.1(15) . . ?
C60B C57B C38B 109.9(17) . . ?
C58B C57B C38B 112.6(14) . . ?
C58D C57B C38B 108.4(18) . . ?
C59D C57B C38B 108(2) . . ?
C60D C57B C38B 110.8(16) . . ?
C59B C57B C38B 109.7(15) . . ?
C57B C58B H58G 109.5 . . ?
C57B C58B H58H 109.5 . . ?
H58G C58B H58H 109.5 . . ?
C57B C58B H58I 109.5 . . ?
H58G C58B H58I 109.5 . . ?
H58H C58B H58I 109.5 . . ?
C57B C58D H58J 109.5 . . ?
C57B C58D H58K 109.5 . . ?
H58J C58D H58K 109.5 . . ?
C57B C58D H58L 109.5 . . ?
H58J C58D H58L 109.5 . . ?
H58K C58D H58L 109.5 . . ?
C57B C59B H59G 109.5 . . ?
C57B C59B H59H 109.5 . . ?
H59G C59B H59H 109.5 . . ?
C57B C59B H59I 109.5 . . ?
H59G C59B H59I 109.5 . . ?
H59H C59B H59I 109.5 . . ?
C57B C59D H59J 109.5 . . ?
C57B C59D H59K 109.5 . . ?
H59J C59D H59K 109.5 . . ?
C57B C59D H59L 109.5 . . ?
H59J C59D H59L 109.5 . . ?
H59K C59D H59L 109.5 . . ?
C57B C60B H60G 109.5 . . ?
C57B C60B H60H 109.5 . . ?
H60G C60B H60H 109.5 . . ?
C57B C60B H60I 109.5 . . ?
H60G C60B H60I 109.5 . . ?
H60H C60B H60I 109.5 . . ?
C57B C60D H60J 109.5 . . ?
C57B C60D H60K 109.5 . . ?
H60J C60D H60K 109.5 . . ?
C57B C60D H60L 109.5 . . ?
H60J C60D H60L 109.5 . . ?
H60K C60D H60L 109.5 . . ?
C42B C61B C62B 112.4(7) . . ?
C42B C61B C64B 109.8(7) . . ?
C62B C61B C64B 107.2(8) . . ?
C42B C61B C63B 109.9(7) . . ?
C62B C61B C63B 107.1(8) . . ?
C64B C61B C63B 110.3(7) . . ?
C61B C62B H62D 109.5 . . ?
C61B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C61B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C61B C63B H63D 109.5 . . ?
C61B C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C61B C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C61B C64B H64D 109.5 . . ?
C61B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C61B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C66B C65B C67B 110.2(10) . . ?
C66B C65B C68B 108.4(10) . . ?
C67B C65B C68B 107.3(9) . . ?
C66B C65B C44B 109.3(9) . . ?
C67B C65B C44B 109.7(8) . . ?
C68B C65B C44B 111.9(8) . . ?
C65B C66B H66G 109.5 . . ?
C65B C66B H66H 109.5 . . ?
H66G C66B H66H 109.5 . . ?
C65B C66B H66I 109.5 . . ?
H66G C66B H66I 109.5 . . ?
H66H C66B H66I 109.5 . . ?
C65B C67B H67G 109.5 . . ?
C65B C67B H67H 109.5 . . ?
H67G C67B H67H 109.5 . . ?
C65B C67B H67I 109.5 . . ?
H67G C67B H67I 109.5 . . ?
H67H C67B H67I 109.5 . . ?
C65B C68B H68G 109.5 . . ?
C65B C68B H68H 109.5 . . ?
H68G C68B H68H 109.5 . . ?
C65B C68B H68I 109.5 . . ?
H68G C68B H68I 109.5 . . ?
H68H C68B H68I 109.5 . . ?
C70 C69 C74 122(3) . . ?
C70 C69 C75 127(3) . . ?
C74 C69 C75 111(3) . . ?
C69 C70 C71 118(3) . . ?
C69 C70 H70 120.9 . . ?
C71 C70 H70 120.9 . . ?
C70 C71 C72 124(3) . . ?
C70 C71 H71 118.0 . . ?
C72 C71 H71 118.0 . . ?
C73 C72 C71 112(3) . . ?
C73 C72 H72 123.8 . . ?
C71 C72 H72 123.8 . . ?
C74 C73 C72 126(2) . . ?
C74 C73 H73 116.9 . . ?
C72 C73 H73 116.9 . . ?
C73 C74 C69 116(2) . . ?
C73 C74 H74 122.0 . . ?
C69 C74 H74 122.0 . . ?
C69 C75 H75A 109.5 . . ?
C69 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C69 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O5 C76 C77 104(2) . . ?
O5 C76 H76A 110.9 . . ?
C77 C76 H76A 110.9 . . ?
O5 C76 H76B 110.9 . . ?
C77 C76 H76B 110.9 . . ?
H76A C76 H76B 109.0 . . ?
C76 C77 C78 107(2) . . ?
C76 C77 H77A 110.3 . . ?
C78 C77 H77A 110.3 . . ?
C76 C77 H77B 110.3 . . ?
C78 C77 H77B 110.3 . . ?
H77A C77 H77B 108.6 . . ?
C79 C78 C77 110(2) . . ?
C79 C78 H78A 109.7 . . ?
C77 C78 H78A 109.7 . . ?
C79 C78 H78B 109.7 . . ?
C77 C78 H78B 109.7 . . ?
H78A C78 H78B 108.2 . . ?
O5 C79 C78 105(2) . . ?
O5 C79 H79A 110.8 . . ?
C78 C79 H79A 110.8 . . ?
O5 C79 H79B 110.8 . . ?
C78 C79 H79B 110.8 . . ?
H79A C79 H79B 108.9 . . ?
C82 C80 C81 122(3) 2_656 . ?
C82 C80 C83 117(3) 2_656 . ?
C81 C80 C83 117(4) . . ?
C80 C81 C82 131(2) . . ?
C80 C81 H81 114.4 . . ?
C82 C81 H81 114.4 . . ?
C80 C82 C81 105(3) 2_656 . ?
C80 C82 H82 127.4 2_656 . ?
C81 C82 H82 127.4 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1A 2.470(4) . ?
Sm1 O3B 2.475(5) . ?
Sm1 O1B 2.493(4) . ?
Sm1 O3A 2.519(5) . ?
Sm1 Sm2A 3.9736(5) . ?
Sm1 Sm2B 3.9803(5) . ?
Sm2A O2A 2.175(4) . ?
Sm2A O4A 2.182(5) . ?
Sm2A O1A 2.363(4) . ?
Sm2A O3A 2.365(5) . ?
Sm2A N1A 2.643(5) . ?
Sm2A N2A 2.651(5) . ?
Sm2B O2B 2.177(5) . ?
Sm2B O4B 2.180(5) . ?
Sm2B O3B 2.355(5) . ?
Sm2B O1B 2.369(4) . ?
Sm2B N1B 2.639(5) . ?
Sm2B N2B 2.657(6) . ?
O1A C1A 1.368(8) . ?
O2A C7A 1.350(7) . ?
O3A C35A 1.359(8) . ?
O4A C41A 1.339(8) . ?
O1B C1B 1.355(8) . ?
O2B C7B 1.345(8) . ?
O3B C35B 1.361(8) . ?
O4B C41B 1.341(8) . ?
O5 C76 1.481(17) . ?
O5 C79 1.485(18) . ?
N1A C14A 1.485(9) . ?
N1A C13A 1.489(8) . ?
N1A C15A 1.490(9) . ?
N2A C47A 1.479(9) . ?
N2A C49A 1.484(9) . ?
N2A C48A 1.499(9) . ?
N1B C14B 1.486(8) . ?
N1B C13B 1.497(8) . ?
N1B C15B 1.497(9) . ?
N2B C49B 1.487(10) . ?
N2B C47B 1.500(9) . ?
N2B C48B 1.516(11) . ?
C1A C6A 1.408(9) . ?
C1A C2A 1.408(9) . ?
C2A C3A 1.390(11) . ?
C2A C19A 1.538(10) . ?
C3A C4A 1.372(12) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.385(12) . ?
C4A C23A 1.534(12) . ?
C5A C6A 1.397(10) . ?
C5A H5A 0.9300 . ?
C6A C13A 1.499(9) . ?
C7A C8A 1.405(9) . ?
C7A C12A 1.412(9) . ?
C8A C9A 1.397(10) . ?
C8A C27A 1.541(10) . ?
C9A C10A 1.396(11) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.381(10) . ?
C10A C31A 1.551(10) . ?
C11A C12A 1.386(9) . ?
C11A H11A 0.9300 . ?
C12A C14A 1.514(9) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A C16A 1.537(11) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A C17C 1.49(3) . ?
C16A C17A 1.526(16) . ?
C16A H16A 0.970(10) . ?
C16A H16B 0.969(10) . ?
C17A C18A 1.532(19) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17C C18C 1.526(19) . ?
C17C H17C 0.9700 . ?
C17C H17D 0.9700 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18C H18D 0.9600 . ?
C18C H18E 0.9600 . ?
C18C H18F 0.9600 . ?
C19A C21A 1.528(11) . ?
C19A C20A 1.551(11) . ?
C19A C22A 1.557(11) . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A C26C 1.495(19) . ?
C23A C25A 1.50(2) . ?
C23A C24A 1.500(18) . ?
C23A C25C 1.507(17) . ?
C23A C24C 1.521(16) . ?
C23A C26A 1.534(15) . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C24C H24D 0.9600 . ?
C24C H24E 0.9600 . ?
C24C H24F 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C25C H25D 0.9600 . ?
C25C H25E 0.9600 . ?
C25C H25F 0.9600 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C26C H26D 0.9600 . ?
C26C H26E 0.9600 . ?
C26C H26F 0.9600 . ?
C27A C30A 1.517(11) . ?
C27A C29A 1.536(12) . ?
C27A C28A 1.559(11) . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C31A C32C 1.507(17) . ?
C31A C33C 1.515(18) . ?
C31A C34C 1.523(19) . ?
C31A C34A 1.526(14) . ?
C31A C32A 1.536(19) . ?
C31A C33A 1.552(14) . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C32C H32D 0.9600 . ?
C32C H32E 0.9600 . ?
C32C H32F 0.9600 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C33C H33D 0.9600 . ?
C33C H33E 0.9600 . ?
C33C H33F 0.9600 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C34C H34D 0.9600 . ?
C34C H34E 0.9600 . ?
C34C H34F 0.9600 . ?
C35A C40A 1.398(10) . ?
C35A C36A 1.425(10) . ?
C36A C37A 1.390(12) . ?
C36A C53A 1.555(11) . ?
C37A C38A 1.378(13) . ?
C37A H37A 0.9300 . ?
C38A C39A 1.386(12) . ?
C38A C57A 1.526(13) . ?
C39A C40A 1.388(11) . ?
C39A H39A 0.9300 . ?
C40A C47A 1.494(10) . ?
C41A C42A 1.398(10) . ?
C41A C46A 1.411(10) . ?
C42A C43A 1.394(10) . ?
C42A C61A 1.538(10) . ?
C43A C44A 1.363(11) . ?
C43A H43A 0.9300 . ?
C44A C45A 1.391(11) . ?
C44A C65A 1.542(11) . ?
C45A C46A 1.394(9) . ?
C45A H45A 0.9300 . ?
C46A C48A 1.508(10) . ?
C47A H47A 0.9700 . ?
C47A H47B 0.9700 . ?
C48A H48A 0.9700 . ?
C48A H48B 0.9700 . ?
C49A C50A 1.529(12) . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C50A C51A 1.513(16) . ?
C50A C51C 1.542(18) . ?
C50A H50A 0.971(10) . ?
C50A H50B 0.970(10) . ?
C51A C52A 1.536(18) . ?
C51A H51A 0.9700 . ?
C51A H51B 0.9700 . ?
C51C C52C 1.506(19) . ?
C51C H51C 0.9700 . ?
C51C H51D 0.9700 . ?
C52A H52A 0.9600 . ?
C52A H52B 0.9600 . ?
C52A H52C 0.9600 . ?
C52C H52D 0.9600 . ?
C52C H52E 0.9600 . ?
C52C H52F 0.9600 . ?
C53A C55A 1.520(11) . ?
C53A C56A 1.540(11) . ?
C53A C54A 1.556(11) . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
C55A H55A 0.9600 . ?
C55A H55B 0.9600 . ?
C55A H55C 0.9600 . ?
C56A H56A 0.9600 . ?
C56A H56B 0.9600 . ?
C56A H56C 0.9600 . ?
C57A C58A 1.47(3) . ?
C57A C60C 1.516(18) . ?
C57A C59C 1.516(18) . ?
C57A C58C 1.518(18) . ?
C57A C59A 1.519(17) . ?
C57A C60A 1.523(17) . ?
C58A H58A 0.9600 . ?
C58A H58B 0.9600 . ?
C58A H58C 0.9600 . ?
C58C H58D 0.9600 . ?
C58C H58E 0.9600 . ?
C58C H58F 0.9600 . ?
C59A H59A 0.9600 . ?
C59A H59B 0.9600 . ?
C59A H59C 0.9600 . ?
C59C H59D 0.9600 . ?
C59C H59E 0.9600 . ?
C59C H59F 0.9600 . ?
C60A H60A 0.9600 . ?
C60A H60B 0.9600 . ?
C60A H60C 0.9600 . ?
C60C H60D 0.9600 . ?
C60C H60E 0.9600 . ?
C60C H60F 0.9600 . ?
C61A C63A 1.524(11) . ?
C61A C62A 1.535(11) . ?
C61A C64A 1.548(11) . ?
C62A H62A 0.9600 . ?
C62A H62B 0.9600 . ?
C62A H62C 0.9600 . ?
C63A H63A 0.9600 . ?
C63A H63B 0.9600 . ?
C63A H63C 0.9600 . ?
C64A H64A 0.9600 . ?
C64A H64B 0.9600 . ?
C64A H64C 0.9600 . ?
C65A C68A 1.51(2) . ?
C65A C66A 1.52(2) . ?
C65A C66C 1.528(19) . ?
C65A C67C 1.528(18) . ?
C65A C67A 1.538(15) . ?
C65A C68C 1.546(18) . ?
C66A H66A 0.9600 . ?
C66A H66B 0.9600 . ?
C66A H66C 0.9600 . ?
C66C H66D 0.9600 . ?
C66C H66E 0.9600 . ?
C66C H66F 0.9600 . ?
C67A H67A 0.9600 . ?
C67A H67B 0.9600 . ?
C67A H67C 0.9600 . ?
C67C H67D 0.9600 . ?
C67C H67E 0.9600 . ?
C67C H67F 0.9600 . ?
C68A H68A 0.9600 . ?
C68A H68B 0.9600 . ?
C68A H68C 0.9600 . ?
C68C H68D 0.9600 . ?
C68C H68E 0.9600 . ?
C68C H68F 0.9600 . ?
C1B C2B 1.415(10) . ?
C1B C6B 1.418(9) . ?
C2B C3B 1.400(10) . ?
C2B C19B 1.545(10) . ?
C3B C4B 1.368(11) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.391(11) . ?
C4B C23B 1.548(12) . ?
C5B C6B 1.394(10) . ?
C5B H5B 0.9300 . ?
C6B C13B 1.492(9) . ?
C7B C12B 1.414(10) . ?
C7B C8B 1.414(10) . ?
C8B C9B 1.381(12) . ?
C8B C27B 1.544(12) . ?
C9B C10B 1.383(13) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.388(11) . ?
C10B C31B 1.535(13) . ?
C11B C12B 1.373(10) . ?
C11B H11B 0.9300 . ?
C12B C14B 1.500(9) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B C16B 1.534(10) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B C17B 1.509(13) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B C18B 1.511(15) . ?
C17B H17E 0.9700 . ?
C17B H17F 0.9700 . ?
C18B H18G 0.9600 . ?
C18B H18H 0.9600 . ?
C18B H18I 0.9600 . ?
C19B C21B 1.519(11) . ?
C19B C22B 1.520(11) . ?
C19B C20B 1.543(11) . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B C25D 1.512(19) . ?
C23B C26D 1.519(18) . ?
C23B C24D 1.531(19) . ?
C23B C26B 1.542(14) . ?
C23B C24B 1.549(15) . ?
C23B C25B 1.56(2) . ?
C24B H24G 0.9600 . ?
C24B H24H 0.9600 . ?
C24B H24I 0.9600 . ?
C24D H24J 0.9600 . ?
C24D H24K 0.9600 . ?
C24D H24L 0.9600 . ?
C25B H25G 0.9600 . ?
C25B H25H 0.9600 . ?
C25B H25I 0.9600 . ?
C25D H25J 0.9600 . ?
C25D H25K 0.9600 . ?
C25D H25L 0.9600 . ?
C26B H26G 0.9600 . ?
C26B H26H 0.9600 . ?
C26B H26I 0.9600 . ?
C26D H26J 0.9600 . ?
C26D H26K 0.9600 . ?
C26D H26L 0.9600 . ?
C27B C28B 1.514(15) . ?
C27B C30B 1.540(15) . ?
C27B C29B 1.550(13) . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C31B C32B 1.479(16) . ?
C31B C33B 1.490(18) . ?
C31B C34D 1.494(18) . ?
C31B C33D 1.509(17) . ?
C31B C32D 1.530(17) . ?
C31B C34B 1.540(16) . ?
C32B H32G 0.9600 . ?
C32B H32H 0.9600 . ?
C32B H32I 0.9600 . ?
C32D H32J 0.9600 . ?
C32D H32K 0.9600 . ?
C32D H32L 0.9600 . ?
C33B H33G 0.9600 . ?
C33B H33H 0.9600 . ?
C33B H33I 0.9600 . ?
C33D H33J 0.9600 . ?
C33D H33K 0.9600 . ?
C33D H33L 0.9600 . ?
C34B H34G 0.9600 . ?
C34B H34H 0.9600 . ?
C34B H34I 0.9600 . ?
C34D H34J 0.9600 . ?
C34D H34K 0.9600 . ?
C34D H34L 0.9600 . ?
C35B C36B 1.404(11) . ?
C35B C40B 1.421(11) . ?
C36B C37B 1.413(11) . ?
C36B C53B 1.542(12) . ?
C37B C38B 1.383(15) . ?
C37B H37B 0.9300 . ?
C38B C39B 1.363(15) . ?
C38B C57B 1.546(13) . ?
C39B C40B 1.394(12) . ?
C39B H39B 0.9300 . ?
C40B C47B 1.488(12) . ?
C41B C42B 1.409(11) . ?
C41B C46B 1.418(10) . ?
C42B C43B 1.406(10) . ?
C42B C61B 1.527(11) . ?
C43B C44B 1.368(11) . ?
C43B H43B 0.9300 . ?
C44B C45B 1.377(12) . ?
C44B C65B 1.543(10) . ?
C45B C46B 1.388(10) . ?
C45B H45B 0.9300 . ?
C46B C48B 1.514(11) . ?
C47B H47C 0.9700 . ?
C47B H47D 0.9700 . ?
C48B H48C 0.9700 . ?
C48B H48D 0.9700 . ?
C49B C50B 1.540(13) . ?
C49B H49C 0.9700 . ?
C49B H49D 0.9700 . ?
C50B C51B 1.520(18) . ?
C50B C51D 1.531(19) . ?
C50B H50C 0.969(10) . ?
C50B H50D 0.972(10) . ?
C51B C52B 1.56(2) . ?
C51B H51G 0.9700 . ?
C51B H51H 0.9700 . ?
C51D C52D 1.54(2) . ?
C51D H51E 0.9700 . ?
C51D H51F 0.9700 . ?
C52B H52G 0.9600 . ?
C52B H52H 0.9600 . ?
C52B H52I 0.9600 . ?
C52D H52J 0.9600 . ?
C52D H52K 0.9600 . ?
C52D H52L 0.9600 . ?
C53B C56B 1.529(12) . ?
C53B C55B 1.553(12) . ?
C53B C54B 1.574(13) . ?
C54B H54D 0.9600 . ?
C54B H54E 0.9600 . ?
C54B H54F 0.9600 . ?
C55B H55D 0.9600 . ?
C55B H55E 0.9600 . ?
C55B H55F 0.9600 . ?
C56B H56D 0.9600 . ?
C56B H56E 0.9600 . ?
C56B H56F 0.9600 . ?
C57B C60B 1.47(3) . ?
C57B C58B 1.478(16) . ?
C57B C58D 1.511(18) . ?
C57B C59D 1.511(19) . ?
C57B C60D 1.517(18) . ?
C57B C59B 1.532(17) . ?
C58B H58G 0.9600 . ?
C58B H58H 0.9600 . ?
C58B H58I 0.9600 . ?
C58D H58J 0.9600 . ?
C58D H58K 0.9600 . ?
C58D H58L 0.9600 . ?
C59B H59G 0.9600 . ?
C59B H59H 0.9600 . ?
C59B H59I 0.9600 . ?
C59D H59J 0.9600 . ?
C59D H59K 0.9600 . ?
C59D H59L 0.9600 . ?
C60B H60G 0.9600 . ?
C60B H60H 0.9600 . ?
C60B H60I 0.9600 . ?
C60D H60J 0.9600 . ?
C60D H60K 0.9600 . ?
C60D H60L 0.9600 . ?
C61B C62B 1.532(12) . ?
C61B C64B 1.537(12) . ?
C61B C63B 1.544(12) . ?
C62B H62D 0.9600 . ?
C62B H62E 0.9600 . ?
C62B H62F 0.9600 . ?
C63B H63D 0.9600 . ?
C63B H63E 0.9600 . ?
C63B H63F 0.9600 . ?
C64B H64D 0.9600 . ?
C64B H64E 0.9600 . ?
C64B H64F 0.9600 . ?
C65B C66B 1.504(16) . ?
C65B C67B 1.532(15) . ?
C65B C68B 1.533(15) . ?
C66B H66G 0.9600 . ?
C66B H66H 0.9600 . ?
C66B H66I 0.9600 . ?
C67B H67G 0.9600 . ?
C67B H67H 0.9600 . ?
C67B H67I 0.9600 . ?
C68B H68G 0.9600 . ?
C68B H68H 0.9600 . ?
C68B H68I 0.9600 . ?
C69 C70 1.380(17) . ?
C69 C74 1.381(16) . ?
C69 C75 1.497(18) . ?
C70 C71 1.381(18) . ?
C70 H70 0.9300 . ?
C71 C72 1.400(19) . ?
C71 H71 0.9300 . ?
C72 C73 1.392(18) . ?
C72 H72 0.9300 . ?
C73 C74 1.377(16) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.538(17) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.542(17) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.488(18) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 C82 1.386(18) 2_656 ?
C80 C81 1.395(18) . ?
C80 C83 1.515(19) . ?
C81 C82 1.412(19) . ?
C81 H81 0.9300 . ?
C82 C80 1.386(18) 2_656 ?
C82 H82 0.9300 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
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
O1A Sm1 Sm2A O2A -135.1(2) . . . . ?
O3B Sm1 Sm2A O2A 45.9(3) . . . . ?
O1B Sm1 Sm2A O2A -132.9(2) . . . . ?
O3A Sm1 Sm2A O2A 46.4(2) . . . . ?
Sm2B Sm1 Sm2A O2A -103.9(6) . . . . ?
O1A Sm1 Sm2A O4A 43.0(2) . . . . ?
O3B Sm1 Sm2A O4A -136.0(3) . . . . ?
O1B Sm1 Sm2A O4A 45.2(2) . . . . ?
O3A Sm1 Sm2A O4A -135.5(2) . . . . ?
Sm2B Sm1 Sm2A O4A 74.2(6) . . . . ?
O3B Sm1 Sm2A O1A -179.0(3) . . . . ?
O1B Sm1 Sm2A O1A 2.1(2) . . . . ?
O3A Sm1 Sm2A O1A -178.5(2) . . . . ?
Sm2B Sm1 Sm2A O1A 31.1(6) . . . . ?
O1A Sm1 Sm2A O3A 178.5(2) . . . . ?
O3B Sm1 Sm2A O3A -0.5(3) . . . . ?
O1B Sm1 Sm2A O3A -179.4(2) . . . . ?
Sm2B Sm1 Sm2A O3A -150.3(6) . . . . ?
O1A Sm1 Sm2A N1A -63.5(2) . . . . ?
O3B Sm1 Sm2A N1A 117.5(2) . . . . ?
O1B Sm1 Sm2A N1A -61.3(2) . . . . ?
O3A Sm1 Sm2A N1A 118.0(2) . . . . ?
Sm2B Sm1 Sm2A N1A -32.3(6) . . . . ?
O1A Sm1 Sm2A N2A 117.7(2) . . . . ?
O3B Sm1 Sm2A N2A -61.4(2) . . . . ?
O1B Sm1 Sm2A N2A 119.8(2) . . . . ?
O3A Sm1 Sm2A N2A -60.8(2) . . . . ?
Sm2B Sm1 Sm2A N2A 148.8(6) . . . . ?
O1A Sm1 Sm2B O2B -135.6(2) . . . . ?
O3B Sm1 Sm2B O2B 43.4(3) . . . . ?
O1B Sm1 Sm2B O2B -135.8(2) . . . . ?
O3A Sm1 Sm2B O2B 44.9(2) . . . . ?
Sm2A Sm1 Sm2B O2B -165.8(6) . . . . ?
O1A Sm1 Sm2B O4B 45.0(2) . . . . ?
O3B Sm1 Sm2B O4B -136.0(2) . . . . ?
O1B Sm1 Sm2B O4B 44.8(2) . . . . ?
O3A Sm1 Sm2B O4B -134.5(2) . . . . ?
Sm2A Sm1 Sm2B O4B 14.9(6) . . . . ?
O1A Sm1 Sm2B O3B -179.0(3) . . . . ?
O1B Sm1 Sm2B O3B -179.2(3) . . . . ?
O3A Sm1 Sm2B O3B 1.4(3) . . . . ?
Sm2A Sm1 Sm2B O3B 150.8(6) . . . . ?
O1A Sm1 Sm2B O1B 0.2(2) . . . . ?
O3B Sm1 Sm2B O1B 179.2(3) . . . . ?
O3A Sm1 Sm2B O1B -179.3(3) . . . . ?
Sm2A Sm1 Sm2B O1B -29.9(6) . . . . ?
O1A Sm1 Sm2B N1B -61.5(2) . . . . ?
O3B Sm1 Sm2B N1B 117.5(2) . . . . ?
O1B Sm1 Sm2B N1B -61.7(2) . . . . ?
O3A Sm1 Sm2B N1B 119.0(2) . . . . ?
Sm2A Sm1 Sm2B N1B -91.7(6) . . . . ?
O1A Sm1 Sm2B N2B 118.5(2) . . . . ?
O3B Sm1 Sm2B N2B -62.5(3) . . . . ?
O1B Sm1 Sm2B N2B 118.2(2) . . . . ?
O3A Sm1 Sm2B N2B -61.1(2) . . . . ?
Sm2A Sm1 Sm2B N2B 88.3(6) . . . . ?
O2A Sm2A O1A C1A -93.4(5) . . . . ?
O4A Sm2A O1A C1A 42.8(4) . . . . ?
O3A Sm2A O1A C1A -172.0(4) . . . . ?
N1A Sm2A O1A C1A -57.5(4) . . . . ?
N2A Sm2A O1A C1A 119.2(4) . . . . ?
Sm1 Sm2A O1A C1A -171.0(5) . . . . ?
O2A Sm2A O1A Sm1 77.7(3) . . . . ?
O4A Sm2A O1A Sm1 -146.13(18) . . . . ?
O3A Sm2A O1A Sm1 -0.94(16) . . . . ?
N1A Sm2A O1A Sm1 113.6(2) . . . . ?
N2A Sm2A O1A Sm1 -69.8(2) . . . . ?
O3B Sm1 O1A C1A -31(6) . . . . ?
O1B Sm1 O1A C1A -9.9(6) . . . . ?
O3A Sm1 O1A C1A 169.7(6) . . . . ?
Sm2A Sm1 O1A C1A 168.8(6) . . . . ?
Sm2B Sm1 O1A C1A -10.0(6) . . . . ?
O3B Sm1 O1A Sm2A 160(5) . . . . ?
O1B Sm1 O1A Sm2A -178.68(14) . . . . ?
O3A Sm1 O1A Sm2A 0.91(15) . . . . ?
Sm2B Sm1 O1A Sm2A -178.82(2) . . . . ?
O4A Sm2A O2A C7A -102.1(8) . . . . ?
O1A Sm2A O2A C7A 31.7(10) . . . . ?
O3A Sm2A O2A C7A 102.3(8) . . . . ?
N1A Sm2A O2A C7A -4.9(8) . . . . ?
N2A Sm2A O2A C7A -179.3(8) . . . . ?
Sm1 Sm2A O2A C7A 76.3(8) . . . . ?
O2A Sm2A O3A C35A 48.8(5) . . . . ?
O4A Sm2A O3A C35A -88.4(5) . . . . ?
O1A Sm2A O3A C35A -166.6(5) . . . . ?
N1A Sm2A O3A C35A 124.1(5) . . . . ?
N2A Sm2A O3A C35A -50.6(5) . . . . ?
Sm1 Sm2A O3A C35A -167.5(6) . . . . ?
O2A Sm2A O3A Sm1 -143.68(18) . . . . ?
O4A Sm2A O3A Sm1 79.1(3) . . . . ?
O1A Sm2A O3A Sm1 0.91(15) . . . . ?
N1A Sm2A O3A Sm1 -68.5(2) . . . . ?
N2A Sm2A O3A Sm1 116.9(2) . . . . ?
O1A Sm1 O3A C35A 164.9(6) . . . . ?
O3B Sm1 O3A C35A -14.5(6) . . . . ?
O1B Sm1 O3A C35A -172(41) . . . . ?
Sm2A Sm1 O3A C35A 165.8(6) . . . . ?
Sm2B Sm1 O3A C35A -15.4(6) . . . . ?
O1A Sm1 O3A Sm2A -0.90(15) . . . . ?
O3B Sm1 O3A Sm2A 179.69(15) . . . . ?
O1B Sm1 O3A Sm2A 22(9) . . . . ?
Sm2B Sm1 O3A Sm2A 178.82(2) . . . . ?
O2A Sm2A O4A C41A -82.9(8) . . . . ?
O1A Sm2A O4A C41A 122.4(7) . . . . ?
O3A Sm2A O4A C41A 52.1(9) . . . . ?
N1A Sm2A O4A C41A -159.2(7) . . . . ?
N2A Sm2A O4A C41A 13.8(7) . . . . ?
Sm1 Sm2A O4A C41A 98.8(7) . . . . ?
O2B Sm2B O1B C1B -90.1(5) . . . . ?
O4B Sm2B O1B C1B 46.0(4) . . . . ?
O3B Sm2B O1B C1B -169.4(5) . . . . ?
N1B Sm2B O1B C1B -53.8(4) . . . . ?
N2B Sm2B O1B C1B 121.3(4) . . . . ?
Sm1 Sm2B O1B C1B -169.9(5) . . . . ?
O2B Sm2B O1B Sm1 79.7(3) . . . . ?
O4B Sm2B O1B Sm1 -144.18(18) . . . . ?
O3B Sm2B O1B Sm1 0.46(16) . . . . ?
N1B Sm2B O1B Sm1 116.1(2) . . . . ?
N2B Sm2B O1B Sm1 -68.8(2) . . . . ?
O1A Sm1 O1B C1B -12.0(6) . . . . ?
O3B Sm1 O1B C1B 167.4(6) . . . . ?
O3A Sm1 O1B C1B -35(9) . . . . ?
Sm2A Sm1 O1B C1B -13.3(6) . . . . ?
Sm2B Sm1 O1B C1B 167.8(6) . . . . ?
O1A Sm1 O1B Sm2B -179.86(14) . . . . ?
O3B Sm1 O1B Sm2B -0.45(15) . . . . ?
O3A Sm1 O1B Sm2B 157(9) . . . . ?
Sm2A Sm1 O1B Sm2B 178.87(2) . . . . ?
O4B Sm2B O2B C7B -89.8(9) . . . . ?
O3B Sm2B O2B C7B 114.6(8) . . . . ?
O1B Sm2B O2B C7B 43.8(10) . . . . ?
N1B Sm2B O2B C7B 6.8(8) . . . . ?
N2B Sm2B O2B C7B -166.1(8) . . . . ?
Sm1 Sm2B O2B C7B 90.8(8) . . . . ?
O2B Sm2B O3B C35B 43.1(5) . . . . ?
O4B Sm2B O3B C35B -95.5(6) . . . . ?
O1B Sm2B O3B C35B -170.9(5) . . . . ?
N1B Sm2B O3B C35B 119.9(5) . . . . ?
N2B Sm2B O3B C35B -55.2(5) . . . . ?
Sm1 Sm2B O3B C35B -170.4(6) . . . . ?
O2B Sm2B O3B Sm1 -146.5(2) . . . . ?
O4B Sm2B O3B Sm1 74.9(3) . . . . ?
O1B Sm2B O3B Sm1 -0.47(16) . . . . ?
N1B Sm2B O3B Sm1 -69.7(2) . . . . ?
N2B Sm2B O3B Sm1 115.2(2) . . . . ?
O1A Sm1 O3B C35B -170(5) . . . . ?
O1B Sm1 O3B C35B 169.1(6) . . . . ?
O3A Sm1 O3B C35B -10.5(6) . . . . ?
Sm2A Sm1 O3B C35B -10.1(7) . . . . ?
Sm2B Sm1 O3B C35B 168.7(7) . . . . ?
O1A Sm1 O3B Sm2B 22(6) . . . . ?
O1B Sm1 O3B Sm2B 0.46(16) . . . . ?
O3A Sm1 O3B Sm2B -179.14(15) . . . . ?
Sm2A Sm1 O3B Sm2B -178.81(3) . . . . ?
O2B Sm2B O4B C41B -89.3(8) . . . . ?
O3B Sm2B O4B C41B 47.4(10) . . . . ?
O1B Sm2B O4B C41B 114.9(8) . . . . ?
N1B Sm2B O4B C41B -166.4(8) . . . . ?
N2B Sm2B O4B C41B 6.3(8) . . . . ?
Sm1 Sm2B O4B C41B 90.2(9) . . . . ?
O2A Sm2A N1A C14A 42.9(4) . . . . ?
O4A Sm2A N1A C14A 148.6(4) . . . . ?
O1A Sm2A N1A C14A -116.1(4) . . . . ?
O3A Sm2A N1A C14A -49.9(4) . . . . ?
N2A Sm2A N1A C14A 87.8(14) . . . . ?
Sm1 Sm2A N1A C14A -83.9(4) . . . . ?
O2A Sm2A N1A C13A 157.0(5) . . . . ?
O4A Sm2A N1A C13A -97.3(4) . . . . ?
O1A Sm2A N1A C13A -2.0(4) . . . . ?
O3A Sm2A N1A C13A 64.2(5) . . . . ?
N2A Sm2A N1A C13A -158.1(12) . . . . ?
Sm1 Sm2A N1A C13A 30.3(4) . . . . ?
O2A Sm2A N1A C15A -78.7(4) . . . . ?
O4A Sm2A N1A C15A 27.0(5) . . . . ?
O1A Sm2A N1A C15A 122.3(5) . . . . ?
O3A Sm2A N1A C15A -171.5(4) . . . . ?
N2A Sm2A N1A C15A -33.8(15) . . . . ?
Sm1 Sm2A N1A C15A 154.5(4) . . . . ?
O2A Sm2A N2A C47A -104.2(4) . . . . ?
O4A Sm2A N2A C47A 149.8(5) . . . . ?
O1A Sm2A N2A C47A 57.1(5) . . . . ?
O3A Sm2A N2A C47A -8.7(4) . . . . ?
N1A Sm2A N2A C47A -147.8(12) . . . . ?
Sm1 Sm2A N2A C47A 23.8(4) . . . . ?
O2A Sm2A N2A C49A 19.0(5) . . . . ?
O4A Sm2A N2A C49A -87.0(5) . . . . ?
O1A Sm2A N2A C49A -179.7(5) . . . . ?
O3A Sm2A N2A C49A 114.5(5) . . . . ?
N1A Sm2A N2A C49A -24.6(16) . . . . ?
Sm1 Sm2A N2A C49A 147.0(5) . . . . ?
O2A Sm2A N2A C48A 140.4(4) . . . . ?
O4A Sm2A N2A C48A 34.4(4) . . . . ?
O1A Sm2A N2A C48A -58.3(5) . . . . ?
O3A Sm2A N2A C48A -124.1(4) . . . . ?
N1A Sm2A N2A C48A 96.8(14) . . . . ?
Sm1 Sm2A N2A C48A -91.6(4) . . . . ?
O2B Sm2B N1B C14B 37.2(4) . . . . ?
O4B Sm2B N1B C14B 143.1(4) . . . . ?
O3B Sm2B N1B C14B -57.4(4) . . . . ?
O1B Sm2B N1B C14B -122.6(4) . . . . ?
N2B Sm2B N1B C14B 89.7(13) . . . . ?
Sm1 Sm2B N1B C14B -90.5(4) . . . . ?
O2B Sm2B N1B C13B 152.7(4) . . . . ?
O4B Sm2B N1B C13B -101.4(4) . . . . ?
O3B Sm2B N1B C13B 58.0(4) . . . . ?
O1B Sm2B N1B C13B -7.1(4) . . . . ?
N2B Sm2B N1B C13B -154.8(12) . . . . ?
Sm1 Sm2B N1B C13B 24.9(4) . . . . ?
O2B Sm2B N1B C15B -83.8(4) . . . . ?
O4B Sm2B N1B C15B 22.1(5) . . . . ?
O3B Sm2B N1B C15B -178.4(4) . . . . ?
O1B Sm2B N1B C15B 116.4(4) . . . . ?
N2B Sm2B N1B C15B -31.3(15) . . . . ?
Sm1 Sm2B N1B C15B 148.4(4) . . . . ?
O2B Sm2B N2B C49B 20.6(6) . . . . ?
O4B Sm2B N2B C49B -85.5(6) . . . . ?
O3B Sm2B N2B C49B 118.1(6) . . . . ?
O1B Sm2B N2B C49B -176.7(5) . . . . ?
N1B Sm2B N2B C49B -30.4(16) . . . . ?
Sm1 Sm2B N2B C49B 149.9(5) . . . . ?
O2B Sm2B N2B C47B -101.8(5) . . . . ?
O4B Sm2B N2B C47B 152.1(5) . . . . ?
O3B Sm2B N2B C47B -4.3(5) . . . . ?
O1B Sm2B N2B C47B 60.9(5) . . . . ?
N1B Sm2B N2B C47B -152.8(11) . . . . ?
Sm1 Sm2B N2B C47B 27.5(5) . . . . ?
O2B Sm2B N2B C48B 143.5(4) . . . . ?
O4B Sm2B N2B C48B 37.4(4) . . . . ?
O3B Sm2B N2B C48B -119.0(4) . . . . ?
O1B Sm2B N2B C48B -53.8(4) . . . . ?
N1B Sm2B N2B C48B 92.5(13) . . . . ?
Sm1 Sm2B N2B C48B -87.2(4) . . . . ?
Sm2A O1A C1A C6A 68.0(6) . . . . ?
Sm1 O1A C1A C6A -100.4(6) . . . . ?
Sm2A O1A C1A C2A -112.8(6) . . . . ?
Sm1 O1A C1A C2A 78.8(8) . . . . ?
O1A C1A C2A C3A 178.0(6) . . . . ?
C6A C1A C2A C3A -2.9(9) . . . . ?
O1A C1A C2A C19A 1.1(10) . . . . ?
C6A C1A C2A C19A -179.8(6) . . . . ?
C1A C2A C3A C4A 2.1(12) . . . . ?
C19A C2A C3A C4A 179.2(8) . . . . ?
C2A C3A C4A C5A 0.0(13) . . . . ?
C2A C3A C4A C23A 179.0(8) . . . . ?
C3A C4A C5A C6A -1.3(12) . . . . ?
C23A C4A C5A C6A 179.7(8) . . . . ?
C4A C5A C6A C1A 0.4(11) . . . . ?
C4A C5A C6A C13A 178.6(7) . . . . ?
O1A C1A C6A C5A -179.0(6) . . . . ?
C2A C1A C6A C5A 1.8(10) . . . . ?
O1A C1A C6A C13A 2.8(9) . . . . ?
C2A C1A C6A C13A -176.5(6) . . . . ?
Sm2A O2A C7A C8A 164.5(6) . . . . ?
Sm2A O2A C7A C12A -16.8(12) . . . . ?
O2A C7A C8A C9A 178.4(7) . . . . ?
C12A C7A C8A C9A -0.3(11) . . . . ?
O2A C7A C8A C27A 0.5(11) . . . . ?
C12A C7A C8A C27A -178.3(7) . . . . ?
C7A C8A C9A C10A 0.9(12) . . . . ?
C27A C8A C9A C10A 178.9(8) . . . . ?
C8A C9A C10A C11A -0.3(13) . . . . ?
C8A C9A C10A C31A 179.7(9) . . . . ?
C9A C10A C11A C12A -1.0(13) . . . . ?
C31A C10A C11A C12A 179.0(9) . . . . ?
C10A C11A C12A C7A 1.6(13) . . . . ?
C10A C11A C12A C14A -177.2(8) . . . . ?
O2A C7A C12A C11A -179.7(7) . . . . ?
C8A C7A C12A C11A -0.9(11) . . . . ?
O2A C7A C12A C14A -0.9(11) . . . . ?
C8A C7A C12A C14A 177.9(7) . . . . ?
C14A N1A C13A C6A 170.6(6) . . . . ?
C15A N1A C13A C6A -66.0(7) . . . . ?
Sm2A N1A C13A C6A 57.2(7) . . . . ?
C5A C6A C13A N1A 106.1(8) . . . . ?
C1A C6A C13A N1A -75.7(8) . . . . ?
C13A N1A C14A C12A 168.7(6) . . . . ?
C15A N1A C14A C12A 45.2(8) . . . . ?
Sm2A N1A C14A C12A -75.3(7) . . . . ?
C11A C12A C14A N1A -126.6(8) . . . . ?
C7A C12A C14A N1A 54.6(10) . . . . ?
C14A N1A C15A C16A 57.3(9) . . . . ?
C13A N1A C15A C16A -62.9(9) . . . . ?
Sm2A N1A C15A C16A 174.6(6) . . . . ?
N1A C15A C16A C17C -162.2(13) . . . . ?
N1A C15A C16A C17A 171.9(13) . . . . ?
C17C C16A C17A C18A 64(4) . . . . ?
C15A C16A C17A C18A 172(2) . . . . ?
C17A C16A C17C C18C -5(4) . . . . ?
C15A C16A C17C C18C -86(3) . . . . ?
C3A C2A C19A C21A 160.1(7) . . . . ?
C1A C2A C19A C21A -23.1(10) . . . . ?
C3A C2A C19A C20A -77.2(8) . . . . ?
C1A C2A C19A C20A 99.7(8) . . . . ?
C3A C2A C19A C22A 40.1(9) . . . . ?
C1A C2A C19A C22A -143.0(7) . . . . ?
C3A C4A C23A C26C 4(3) . . . . ?
C5A C4A C23A C26C -177(2) . . . . ?
C3A C4A C23A C25A 66.5(15) . . . . ?
C5A C4A C23A C25A -114.5(13) . . . . ?
C3A C4A C23A C24A -175.3(19) . . . . ?
C5A C4A C23A C24A 4(2) . . . . ?
C3A C4A C23A C25C 117.3(17) . . . . ?
C5A C4A C23A C25C -63.7(18) . . . . ?
C3A C4A C23A C24C -136.7(14) . . . . ?
C5A C4A C23A C24C 42.3(16) . . . . ?
C3A C4A C23A C26A -46.2(15) . . . . ?
C5A C4A C23A C26A 132.8(13) . . . . ?
C9A C8A C27A C30A 121.1(8) . . . . ?
C7A C8A C27A C30A -61.0(9) . . . . ?
C9A C8A C27A C29A -116.8(8) . . . . ?
C7A C8A C27A C29A 61.0(9) . . . . ?
C9A C8A C27A C28A 3.6(11) . . . . ?
C7A C8A C27A C28A -178.5(8) . . . . ?
C11A C10A C31A C32C 140.7(17) . . . . ?
C9A C10A C31A C32C -39(2) . . . . ?
C11A C10A C31A C33C -19(2) . . . . ?
C9A C10A C31A C33C 161(2) . . . . ?
C11A C10A C31A C34C -124(2) . . . . ?
C9A C10A C31A C34C 56(2) . . . . ?
C11A C10A C31A C34A -59.5(14) . . . . ?
C9A C10A C31A C34A 120.5(12) . . . . ?
C11A C10A C31A C32A -179.1(11) . . . . ?
C9A C10A C31A C32A 0.9(15) . . . . ?
C11A C10A C31A C33A 62.0(12) . . . . ?
C9A C10A C31A C33A -118.0(11) . . . . ?
Sm2A O3A C35A C40A 64.4(7) . . . . ?
Sm1 O3A C35A C40A -100.1(7) . . . . ?
Sm2A O3A C35A C36A -115.7(7) . . . . ?
Sm1 O3A C35A C36A 79.8(8) . . . . ?
O3A C35A C36A C37A 178.4(7) . . . . ?
C40A C35A C36A C37A -1.8(11) . . . . ?
O3A C35A C36A C53A 4.4(11) . . . . ?
C40A C35A C36A C53A -175.8(7) . . . . ?
C35A C36A C37A C38A 1.9(15) . . . . ?
C53A C36A C37A C38A 176.2(10) . . . . ?
C36A C37A C38A C39A -1.1(17) . . . . ?
C36A C37A C38A C57A 179.6(11) . . . . ?
C37A C38A C39A C40A 0.3(16) . . . . ?
C57A C38A C39A C40A 179.6(10) . . . . ?
C38A C39A C40A C35A -0.4(14) . . . . ?
C38A C39A C40A C47A 179.9(9) . . . . ?
O3A C35A C40A C39A -179.1(7) . . . . ?
C36A C35A C40A C39A 1.1(12) . . . . ?
O3A C35A C40A C47A 0.6(11) . . . . ?
C36A C35A C40A C47A -179.2(7) . . . . ?
Sm2A O4A C41A C42A 148.5(6) . . . . ?
Sm2A O4A C41A C46A -31.2(11) . . . . ?
O4A C41A C42A C43A -175.1(7) . . . . ?
C46A C41A C42A C43A 4.6(10) . . . . ?
O4A C41A C42A C61A 4.2(11) . . . . ?
C46A C41A C42A C61A -176.0(7) . . . . ?
C41A C42A C43A C44A -2.0(12) . . . . ?
C61A C42A C43A C44A 178.6(8) . . . . ?
C42A C43A C44A C45A -1.4(13) . . . . ?
C42A C43A C44A C65A 177.4(8) . . . . ?
C43A C44A C45A C46A 2.1(12) . . . . ?
C65A C44A C45A C46A -176.7(8) . . . . ?
C44A C45A C46A C41A 0.5(12) . . . . ?
C44A C45A C46A C48A -177.6(7) . . . . ?
O4A C41A C46A C45A 175.8(7) . . . . ?
C42A C41A C46A C45A -4.0(11) . . . . ?
O4A C41A C46A C48A -6.0(10) . . . . ?
C42A C41A C46A C48A 174.2(6) . . . . ?
C49A N2A C47A C40A -61.2(8) . . . . ?
C48A N2A C47A C40A 175.6(6) . . . . ?
Sm2A N2A C47A C40A 61.0(7) . . . . ?
C39A C40A C47A N2A 106.9(8) . . . . ?
C35A C40A C47A N2A -72.8(9) . . . . ?
C47A N2A C48A C46A 169.2(6) . . . . ?
C49A N2A C48A C46A 46.2(8) . . . . ?
Sm2A N2A C48A C46A -74.0(6) . . . . ?
C45A C46A C48A N2A -118.2(8) . . . . ?
C41A C46A C48A N2A 63.6(9) . . . . ?
C47A N2A C49A C50A -61.3(10) . . . . ?
C48A N2A C49A C50A 59.2(10) . . . . ?
Sm2A N2A C49A C50A 176.9(7) . . . . ?
N2A C49A C50A C51A 176.8(13) . . . . ?
N2A C49A C50A C51C -154.9(19) . . . . ?
C49A C50A C51A C52A -174(2) . . . . ?
C51C C50A C51A C52A 101(4) . . . . ?
C51A C50A C51C C52C -70(4) . . . . ?
C49A C50A C51C C52C -176(3) . . . . ?
C37A C36A C53A C55A -84.3(10) . . . . ?
C35A C36A C53A C55A 89.6(9) . . . . ?
C37A C36A C53A C56A 152.7(8) . . . . ?
C35A C36A C53A C56A -33.3(11) . . . . ?
C37A C36A C53A C54A 35.2(11) . . . . ?
C35A C36A C53A C54A -150.9(8) . . . . ?
C37A C38A C57A C58A -178.3(17) . . . . ?
C39A C38A C57A C58A 2(2) . . . . ?
C37A C38A C57A C60C -130.0(19) . . . . ?
C39A C38A C57A C60C 51(2) . . . . ?
C37A C38A C57A C59C 0(2) . . . . ?
C39A C38A C57A C59C -179.5(19) . . . . ?
C37A C38A C57A C58C 127(2) . . . . ?
C39A C38A C57A C58C -52(2) . . . . ?
C37A C38A C57A C59A 53.9(19) . . . . ?
C39A C38A C57A C59A -125.3(16) . . . . ?
C37A C38A C57A C60A -54(2) . . . . ?
C39A C38A C57A C60A 126.9(16) . . . . ?
C43A C42A C61A C63A 113.8(8) . . . . ?
C41A C42A C61A C63A -65.5(9) . . . . ?
C43A C42A C61A C62A -4.8(11) . . . . ?
C41A C42A C61A C62A 175.9(7) . . . . ?
C43A C42A C61A C64A -125.2(8) . . . . ?
C41A C42A C61A C64A 55.5(9) . . . . ?
C43A C44A C65A C68A 2.4(15) . . . . ?
C45A C44A C65A C68A -178.8(11) . . . . ?
C43A C44A C65A C66A -118.1(12) . . . . ?
C45A C44A C65A C66A 60.7(13) . . . . ?
C43A C44A C65A C66C -59(2) . . . . ?
C45A C44A C65A C66C 120(2) . . . . ?
C43A C44A C65A C67C 150.7(17) . . . . ?
C45A C44A C65A C67C -30.5(19) . . . . ?
C43A C44A C65A C67A 118.1(13) . . . . ?
C45A C44A C65A C67A -63.1(14) . . . . ?
C43A C44A C65A C68C 50(2) . . . . ?
C45A C44A C65A C68C -131.2(18) . . . . ?
Sm2B O1B C1B C2B -113.5(6) . . . . ?
Sm1 O1B C1B C2B 79.4(8) . . . . ?
Sm2B O1B C1B C6B 66.6(6) . . . . ?
Sm1 O1B C1B C6B -100.5(6) . . . . ?
O1B C1B C2B C3B 177.8(6) . . . . ?
C6B C1B C2B C3B -2.3(10) . . . . ?
O1B C1B C2B C19B 2.8(11) . . . . ?
C6B C1B C2B C19B -177.3(6) . . . . ?
C1B C2B C3B C4B 2.2(12) . . . . ?
C19B C2B C3B C4B 177.5(8) . . . . ?
C2B C3B C4B C5B 0.0(13) . . . . ?
C2B C3B C4B C23B 177.9(9) . . . . ?
C3B C4B C5B C6B -1.9(12) . . . . ?
C23B C4B C5B C6B -180.0(8) . . . . ?
C4B C5B C6B C1B 1.7(11) . . . . ?
C4B C5B C6B C13B -179.1(7) . . . . ?
O1B C1B C6B C5B -179.6(6) . . . . ?
C2B C1B C6B C5B 0.5(10) . . . . ?
O1B C1B C6B C13B 1.2(9) . . . . ?
C2B C1B C6B C13B -178.7(6) . . . . ?
Sm2B O2B C7B C12B -25.1(13) . . . . ?
Sm2B O2B C7B C8B 154.0(7) . . . . ?
O2B C7B C8B C9B -175.4(8) . . . . ?
C12B C7B C8B C9B 3.6(13) . . . . ?
O2B C7B C8B C27B 2.4(13) . . . . ?
C12B C7B C8B C27B -178.5(8) . . . . ?
C7B C8B C9B C10B -1.3(16) . . . . ?
C27B C8B C9B C10B -179.0(10) . . . . ?
C8B C9B C10B C11B -2.2(17) . . . . ?
C8B C9B C10B C31B 176.8(11) . . . . ?
C9B C10B C11B C12B 3.3(15) . . . . ?
C31B C10B C11B C12B -175.8(10) . . . . ?
C10B C11B C12B C7B -0.9(13) . . . . ?
C10B C11B C12B C14B -179.5(8) . . . . ?
O2B C7B C12B C11B 176.5(7) . . . . ?
C8B C7B C12B C11B -2.6(12) . . . . ?
O2B C7B C12B C14B -4.9(11) . . . . ?
C8B C7B C12B C14B 175.9(7) . . . . ?
C5B C6B C13B N1B 105.4(7) . . . . ?
C1B C6B C13B N1B -75.4(8) . . . . ?
C14B N1B C13B C6B 175.7(6) . . . . ?
C15B N1B C13B C6B -61.9(7) . . . . ?
Sm2B N1B C13B C6B 61.1(6) . . . . ?
C13B N1B C14B C12B 169.7(6) . . . . ?
C15B N1B C14B C12B 46.9(8) . . . . ?
Sm2B N1B C14B C12B -74.1(6) . . . . ?
C11B C12B C14B N1B -120.9(8) . . . . ?
C7B C12B C14B N1B 60.5(10) . . . . ?
C14B N1B C15B C16B 58.9(8) . . . . ?
C13B N1B C15B C16B -61.4(8) . . . . ?
Sm2B N1B C15B C16B 177.0(5) . . . . ?
N1B C15B C16B C17B -179.1(8) . . . . ?
C15B C16B C17B C18B 176.2(10) . . . . ?
C3B C2B C19B C21B -79.3(9) . . . . ?
C1B C2B C19B C21B 95.6(9) . . . . ?
C3B C2B C19B C22B 157.8(7) . . . . ?
C1B C2B C19B C22B -27.3(10) . . . . ?
C3B C2B C19B C20B 39.0(9) . . . . ?
C1B C2B C19B C20B -146.0(7) . . . . ?
C3B C4B C23B C25D -48(3) . . . . ?
C5B C4B C23B C25D 130(3) . . . . ?
C3B C4B C23B C26D 157.2(18) . . . . ?
C5B C4B C23B C26D -25(2) . . . . ?
C3B C4B C23B C24D 42(2) . . . . ?
C5B C4B C23B C24D -140(2) . . . . ?
C3B C4B C23B C26B -118.8(12) . . . . ?
C5B C4B C23B C26B 59.1(13) . . . . ?
C3B C4B C23B C24B 123.1(13) . . . . ?
C5B C4B C23B C24B -59.0(14) . . . . ?
C3B C4B C23B C25B 0.4(16) . . . . ?
C5B C4B C23B C25B 178.3(12) . . . . ?
C9B C8B C27B C28B 113.7(10) . . . . ?
C7B C8B C27B C28B -64.0(11) . . . . ?
C9B C8B C27B C30B -124.8(10) . . . . ?
C7B C8B C27B C30B 57.5(12) . . . . ?
C9B C8B C27B C29B -5.2(15) . . . . ?
C7B C8B C27B C29B 177.0(10) . . . . ?
C9B C10B C31B C32B -169.6(16) . . . . ?
C11B C10B C31B C32B 9(2) . . . . ?
C9B C10B C31B C33B 68(2) . . . . ?
C11B C10B C31B C33B -112.8(19) . . . . ?
C9B C10B C31B C34D -7(2) . . . . ?
C11B C10B C31B C34D 172.2(18) . . . . ?
C9B C10B C31B C33D 110.3(17) . . . . ?
C11B C10B C31B C33D -70.8(18) . . . . ?
C9B C10B C31B C32D -128.8(16) . . . . ?
C11B C10B C31B C32D 50.2(18) . . . . ?
C9B C10B C31B C34B -44.8(19) . . . . ?
C11B C10B C31B C34B 134.2(14) . . . . ?
Sm2B O3B C35B C36B -114.0(7) . . . . ?
Sm1 O3B C35B C36B 77.9(9) . . . . ?
Sm2B O3B C35B C40B 65.9(7) . . . . ?
Sm1 O3B C35B C40B -102.2(7) . . . . ?
O3B C35B C36B C37B 177.9(7) . . . . ?
C40B C35B C36B C37B -2.0(11) . . . . ?
O3B C35B C36B C53B 4.7(12) . . . . ?
C40B C35B C36B C53B -175.2(7) . . . . ?
C35B C36B C37B C38B 1.5(13) . . . . ?
C53B C36B C37B C38B 175.2(9) . . . . ?
C36B C37B C38B C39B 0.7(15) . . . . ?
C36B C37B C38B C57B 179.6(10) . . . . ?
C37B C38B C39B C40B -2.4(15) . . . . ?
C57B C38B C39B C40B 178.6(9) . . . . ?
C38B C39B C40B C35B 1.8(13) . . . . ?
C38B C39B C40B C47B 178.9(8) . . . . ?
O3B C35B C40B C39B -179.5(7) . . . . ?
C36B C35B C40B C39B 0.5(12) . . . . ?
O3B C35B C40B C47B 3.4(10) . . . . ?
C36B C35B C40B C47B -176.6(7) . . . . ?
Sm2B O4B C41B C42B 155.5(6) . . . . ?
Sm2B O4B C41B C46B -23.9(13) . . . . ?
O4B C41B C42B C43B -177.4(7) . . . . ?
C46B C41B C42B C43B 2.0(12) . . . . ?
O4B C41B C42B C61B 1.9(12) . . . . ?
C46B C41B C42B C61B -178.7(7) . . . . ?
C41B C42B C43B C44B -0.9(13) . . . . ?
C61B C42B C43B C44B 179.8(8) . . . . ?
C42B C43B C44B C45B -1.2(14) . . . . ?
C42B C43B C44B C65B 179.4(8) . . . . ?
C43B C44B C45B C46B 2.2(14) . . . . ?
C65B C44B C45B C46B -178.3(9) . . . . ?
C44B C45B C46B C41B -1.2(13) . . . . ?
C44B C45B C46B C48B -175.9(8) . . . . ?
O4B C41B C46B C45B 178.5(7) . . . . ?
C42B C41B C46B C45B -1.0(12) . . . . ?
O4B C41B C46B C48B -6.8(11) . . . . ?
C42B C41B C46B C48B 173.7(7) . . . . ?
C39B C40B C47B N2B 106.5(8) . . . . ?
C35B C40B C47B N2B -76.4(9) . . . . ?
C49B N2B C47B C40B -62.0(8) . . . . ?
C48B N2B C47B C40B 173.6(6) . . . . ?
Sm2B N2B C47B C40B 59.1(7) . . . . ?
C45B C46B C48B N2B -124.6(8) . . . . ?
C41B C46B C48B N2B 60.7(10) . . . . ?
C49B N2B C48B C46B 47.5(8) . . . . ?
C47B N2B C48B C46B 171.2(6) . . . . ?
Sm2B N2B C48B C46B -73.5(6) . . . . ?
C47B N2B C49B C50B -61.9(12) . . . . ?
C48B N2B C49B C50B 59.1(12) . . . . ?
Sm2B N2B C49B C50B 178.1(9) . . . . ?
N2B C49B C50B C51B -164(2) . . . . ?
N2B C49B C50B C51D 171(2) . . . . ?
C51D C50B C51B C52B -4(8) . . . . ?
C49B C50B C51B C52B -89(4) . . . . ?
C51B C50B C51D C52D -24(8) . . . . ?
C49B C50B C51D C52D 81(4) . . . . ?
C35B C36B C53B C56B -29.8(12) . . . . ?
C37B C36B C53B C56B 157.0(8) . . . . ?
C35B C36B C53B C55B 92.7(10) . . . . ?
C37B C36B C53B C55B -80.4(10) . . . . ?
C35B C36B C53B C54B -147.6(9) . . . . ?
C37B C36B C53B C54B 39.2(11) . . . . ?
C39B C38B C57B C60B -153.3(19) . . . . ?
C37B C38B C57B C60B 28(2) . . . . ?
C39B C38B C57B C58B 69.3(18) . . . . ?
C37B C38B C57B C58B -109.6(17) . . . . ?
C39B C38B C57B C58D 135(2) . . . . ?
C37B C38B C57B C58D -44(2) . . . . ?
C39B C38B C57B C59D 3(3) . . . . ?
C37B C38B C57B C59D -175(2) . . . . ?
C39B C38B C57B C60D -99(2) . . . . ?
C37B C38B C57B C60D 82(2) . . . . ?
C39B C38B C57B C59B -49(2) . . . . ?
C37B C38B C57B C59B 132.4(18) . . . . ?
C43B C42B C61B C62B -3.1(12) . . . . ?
C41B C42B C61B C62B 177.7(9) . . . . ?
C43B C42B C61B C64B 116.2(9) . . . . ?
C41B C42B C61B C64B -63.1(10) . . . . ?
C43B C42B C61B C63B -122.3(8) . . . . ?
C41B C42B C61B C63B 58.4(10) . . . . ?
C43B C44B C65B C66B -117.3(12) . . . . ?
C45B C44B C65B C66B 63.3(13) . . . . ?
C43B C44B C65B C67B 121.8(10) . . . . ?
C45B C44B C65B C67B -57.6(13) . . . . ?
C43B C44B C65B C68B 2.7(14) . . . . ?
C45B C44B C65B C68B -176.7(10) . . . . ?
C74 C69 C70 C71 0.2(18) . . . . ?
C75 C69 C70 C71 -171(2) . . . . ?
C69 C70 C71 C72 2(2) . . . . ?
C70 C71 C72 C73 -9(4) . . . . ?
C71 C72 C73 C74 15(4) . . . . ?
C72 C73 C74 C69 -14(4) . . . . ?
C70 C69 C74 C73 5(3) . . . . ?
C75 C69 C74 C73 177(2) . . . . ?
C79 O5 C76 C77 0(3) . . . . ?
O5 C76 C77 C78 -1(3) . . . . ?
C76 C77 C78 C79 2(3) . . . . ?
C76 O5 C79 C78 1(4) . . . . ?
C77 C78 C79 O5 -1(4) . . . . ?
C82 C80 C81 C82 -15(10) 2_656 . . . ?
C83 C80 C81 C82 -174(4) . . . . ?
C80 C81 C82 C80 13(9) . . . 2_656 ?
