#------------------------------------------------------------------------------
#$Date: 2025-12-06 23:10:43 +0100 (Sat 06 de Dec de 2025) $
#$Revision: 304078 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/61/1576180.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_1576180
loop_
_publ_author_name
'Mao, Xiaofeng'
'Zhang, Jie'
'Xie, Zuowei'
_publ_section_title
;
 Regioselective C(sp³)-H borylation via a diarylboryl
 anion surrogate in sp²-sp³ diboranes(5).
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              22314
_journal_page_last               22321
_journal_paper_doi               10.1039/d5sc07180a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C53 H72 B2 Li N O4'
_chemical_formula_weight         815.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-07-26 deposited with the CCDC.	2025-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.790(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.596(3)
_cell_length_b                   12.0674(11)
_cell_length_c                   24.239(2)
_cell_measurement_reflns_used    1842
_cell_measurement_temperature    114(2)
_cell_measurement_theta_max      68.937
_cell_measurement_theta_min      2.683
_cell_volume                     9635.5(15)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      114(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            147344
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.937
_diffrn_reflns_theta_min         2.683
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1479
_refine_ls_number_reflns         17543
_refine_ls_number_restraints     3229
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0402P)²+7.8050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15642
_reflns_number_total             17543
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07180a2.cif
_cod_data_source_block           '[2d]Li'
_cod_depositor_comments
'Adding full bibliography for 1576174--1576180.cif.'
_cod_original_cell_volume        9635.4(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576180
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.859
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H6 H 0.4114(5) 0.2260(15) 0.5218(8) 0.033(5) Uiso 1 1 d D . . . .
H7 H 0.1660(5) 0.8835(16) 0.6969(9) 0.036(6) Uiso 1 1 d D . . . .
N1 N 0.28322(5) 0.43939(14) 0.41833(8) 0.0412(4) Uani 1 1 d . . . . .
N2 N 0.05516(5) 0.66769(14) 0.55139(8) 0.0421(4) Uani 1 1 d . . . . .
C1 C 0.42253(5) 0.25306(15) 0.43202(8) 0.0276(4) Uani 1 1 d . . . . .
C2 C 0.44284(6) 0.15094(16) 0.43947(8) 0.0313(4) Uani 1 1 d . . . . .
H2 H 0.445030 0.109705 0.473678 0.038 Uiso 1 1 calc R U . . .
C3 C 0.45987(6) 0.10727(18) 0.39933(9) 0.0386(5) Uani 1 1 d . . . . .
H3 H 0.473853 0.038454 0.406560 0.046 Uiso 1 1 calc R U . . .
C4 C 0.45633(7) 0.16473(19) 0.34870(9) 0.0430(5) Uani 1 1 d . . . . .
H4 H 0.467676 0.135750 0.320631 0.052 Uiso 1 1 calc R U . . .
C5 C 0.43602(7) 0.26509(18) 0.33950(9) 0.0400(5) Uani 1 1 d . . . . .
H5 H 0.433284 0.304098 0.304469 0.048 Uiso 1 1 calc R U . . .
C6 C 0.41947(6) 0.31064(16) 0.37999(8) 0.0320(4) Uani 1 1 d . . . . .
C7 C 0.39766(7) 0.41994(17) 0.36602(9) 0.0391(5) Uani 1 1 d . . . . .
H7A H 0.403356 0.453389 0.332488 0.059 Uiso 1 1 calc R U . . .
H7B H 0.407058 0.469635 0.399434 0.059 Uiso 1 1 calc R U . . .
H7C H 0.368371 0.407914 0.357056 0.059 Uiso 1 1 calc R U . . .
C8 C 0.42828(5) 0.41097(15) 0.51365(7) 0.0277(4) Uani 1 1 d . . . . .
C9 C 0.40900(6) 0.51422(16) 0.50666(8) 0.0324(4) Uani 1 1 d . . . . .
H9 H 0.380748 0.517471 0.486622 0.039 Uiso 1 1 calc R U . . .
C10 C 0.42924(7) 0.61226(17) 0.52768(9) 0.0408(5) Uani 1 1 d . . . . .
H10 H 0.414984 0.680691 0.521491 0.049 Uiso 1 1 calc R U . . .
C11 C 0.47031(7) 0.60959(19) 0.55769(9) 0.0442(5) Uani 1 1 d . . . . .
H11 H 0.484655 0.676064 0.571724 0.053 Uiso 1 1 calc R U . . .
C12 C 0.49004(6) 0.50870(18) 0.56686(9) 0.0404(5) Uani 1 1 d . . . . .
H12 H 0.518088 0.506543 0.588129 0.048 Uiso 1 1 calc R U . . .
C13 C 0.47010(6) 0.40997(16) 0.54591(8) 0.0319(4) Uani 1 1 d . . . . .
C14 C 0.49465(6) 0.30474(18) 0.55832(9) 0.0372(4) Uani 1 1 d . . . . .
H14A H 0.496274 0.273025 0.521874 0.056 Uiso 1 1 calc R U . . .
H14B H 0.481589 0.251550 0.577489 0.056 Uiso 1 1 calc R U . . .
H14C H 0.522068 0.321167 0.583676 0.056 Uiso 1 1 calc R U . . .
C15 C 0.36441(6) 0.07943(15) 0.50827(8) 0.0285(4) Uani 1 1 d . . . . .
C16 C 0.32729(6) 0.03930(16) 0.47137(9) 0.0332(4) Uani 1 1 d . . . . .
H16 H 0.308676 0.090889 0.447868 0.040 Uiso 1 1 calc R U . . .
C17 C 0.31654(7) -0.07177(17) 0.46761(9) 0.0400(5) Uani 1 1 d . . . . .
H17 H 0.291155 -0.094965 0.441947 0.048 Uiso 1 1 calc R U . . .
C18 C 0.34309(7) -0.14873(17) 0.50156(10) 0.0434(5) Uani 1 1 d . . . . .
H18 H 0.336031 -0.225004 0.499826 0.052 Uiso 1 1 calc R U . . .
C19 C 0.38005(7) -0.11267(17) 0.53800(9) 0.0403(5) Uani 1 1 d . . . . .
H19 H 0.398258 -0.165366 0.561296 0.048 Uiso 1 1 calc R U . . .
C20 C 0.39140(6) -0.00143(16) 0.54161(8) 0.0323(4) Uani 1 1 d . . . . .
C21 C 0.43225(6) 0.02969(17) 0.58276(9) 0.0389(5) Uani 1 1 d . . . . .
H21A H 0.448533 0.065799 0.561198 0.058 Uiso 1 1 calc R U . . .
H21B H 0.446237 -0.037207 0.601663 0.058 Uiso 1 1 calc R U . . .
H21C H 0.428531 0.080728 0.612182 0.058 Uiso 1 1 calc R U . . .
C22 C 0.37057(6) 0.25293(14) 0.58035(8) 0.0288(4) Uani 1 1 d . . . . .
C23 C 0.40516(6) 0.28744(16) 0.62448(8) 0.0339(4) Uani 1 1 d . . . . .
H23 H 0.430431 0.289111 0.616645 0.041 Uiso 1 1 calc R U . . .
C24 C 0.40417(7) 0.31928(19) 0.67910(9) 0.0432(5) Uani 1 1 d . . . . .
H24 H 0.428334 0.342891 0.707520 0.052 Uiso 1 1 calc R U . . .
C25 C 0.36802(8) 0.31650(19) 0.69191(10) 0.0469(5) Uani 1 1 d . . . . .
H25 H 0.367101 0.336204 0.729428 0.056 Uiso 1 1 calc R U . . .
C26 C 0.33307(7) 0.28453(18) 0.64923(10) 0.0443(5) Uani 1 1 d . . . . .
H26 H 0.308065 0.283382 0.657835 0.053 Uiso 1 1 calc R U . . .
C27 C 0.33357(6) 0.25392(16) 0.59386(9) 0.0349(4) Uani 1 1 d . . . . .
C28 C 0.29403(6) 0.2223(2) 0.54919(11) 0.0457(5) Uani 1 1 d . . . . .
H28A H 0.292475 0.257183 0.512057 0.068 Uiso 1 1 calc R U . . .
H28B H 0.271258 0.247695 0.562010 0.068 Uiso 1 1 calc R U . . .
H28C H 0.292708 0.141609 0.544535 0.068 Uiso 1 1 calc R U . . .
C29 C 0.35454(5) 0.30279(14) 0.46660(8) 0.0269(4) Uani 1 1 d . . . . .
H29 H 0.345808 0.370586 0.483334 0.032 Uiso 1 1 calc R U . . .
C30 C 0.32698(5) 0.28346(15) 0.40703(8) 0.0297(4) Uani 1 1 d . . . . .
C31 C 0.33388(6) 0.20127(16) 0.36998(8) 0.0329(4) Uani 1 1 d . . . . .
H31 H 0.355362 0.149978 0.384974 0.039 Uiso 1 1 calc R U . . .
C32 C 0.31056(6) 0.19225(18) 0.31246(9) 0.0405(5) Uani 1 1 d . . . . .
H32 H 0.316762 0.136812 0.288647 0.049 Uiso 1 1 calc R U . . .
C33 C 0.27822(7) 0.2636(2) 0.28942(10) 0.0508(6) Uani 1 1 d . . . . .
H33 H 0.262341 0.258193 0.249892 0.061 Uiso 1 1 calc R U . . .
C34 C 0.26964(7) 0.34221(19) 0.32501(10) 0.0494(6) Uani 1 1 d . . . . .
H34 H 0.247123 0.390195 0.309826 0.059 Uiso 1 1 calc R U . . .
C35 C 0.29316(6) 0.35352(16) 0.38297(9) 0.0364(4) Uani 1 1 d . . . . .
C36 C 0.29274(10) 0.5491(2) 0.40168(12) 0.0672(8) Uani 1 1 d . . . . .
H36A H 0.274000 0.567954 0.363536 0.101 Uiso 1 1 calc R U . . .
H36B H 0.320666 0.550089 0.399944 0.101 Uiso 1 1 calc R U . . .
H36C H 0.289965 0.603390 0.430306 0.101 Uiso 1 1 calc R U . . .
C37 C 0.24146(7) 0.4340(2) 0.41917(13) 0.0657(8) Uani 1 1 d . . . . .
H37A H 0.223156 0.453745 0.380870 0.099 Uiso 1 1 calc R U . . .
H37B H 0.237644 0.485938 0.448134 0.099 Uiso 1 1 calc R U . . .
H37C H 0.235395 0.358548 0.429058 0.099 Uiso 1 1 calc R U . . .
B3 B 0.16473(7) 0.79790(19) 0.66062(10) 0.0353(5) Uani 1 1 d D . . . .
C38 C 0.1968(2) 0.7098(5) 0.6984(2) 0.0399(11) Uani 0.758(5) 1 d D U P A 1
C39 C 0.18905(18) 0.5981(4) 0.6917(3) 0.0502(12) Uani 0.758(5) 1 d D U P A 1
H39 H 0.164435 0.573491 0.664646 0.060 Uiso 0.758(5) 1 calc R U P A 1
C40 C 0.21681(18) 0.5196(4) 0.7241(2) 0.0654(13) Uani 0.758(5) 1 d D U P A 1
H40 H 0.211280 0.442568 0.718740 0.078 Uiso 0.758(5) 1 calc R U P A 1
C41 C 0.25165(18) 0.5557(5) 0.7632(2) 0.0688(14) Uani 0.758(5) 1 d D U P A 1
H41 H 0.269870 0.502777 0.786324 0.083 Uiso 0.758(5) 1 calc R U P A 1
C42 C 0.26144(11) 0.6665(4) 0.77049(18) 0.0620(10) Uani 0.758(5) 1 d D U P A 1
H42 H 0.286231 0.688950 0.797915 0.074 Uiso 0.758(5) 1 calc R U P A 1
C43 C 0.23495(11) 0.7456(4) 0.73759(15) 0.0468(9) Uani 0.758(5) 1 d D U P A 1
C44 C 0.24858(8) 0.8642(3) 0.74395(13) 0.0501(8) Uani 0.758(5) 1 d D U P A 1
H44A H 0.250774 0.891210 0.706893 0.075 Uiso 0.758(5) 1 calc R U P A 1
H44B H 0.275106 0.869589 0.773625 0.075 Uiso 0.758(5) 1 calc R U P A 1
H44C H 0.228773 0.909250 0.755473 0.075 Uiso 0.758(5) 1 calc R U P A 1
C38' C 0.1992(6) 0.7189(12) 0.7123(7) 0.037(3) Uani 0.242(5) 1 d D U P A 2
C39' C 0.2299(3) 0.7590(9) 0.7605(6) 0.050(3) Uani 0.242(5) 1 d D U P A 2
H39' H 0.230995 0.836661 0.767183 0.060 Uiso 0.242(5) 1 calc R U P A 2
C40' C 0.2594(3) 0.6928(9) 0.7999(7) 0.060(3) Uani 0.242(5) 1 d D U P A 2
H40' H 0.278067 0.725311 0.833086 0.072 Uiso 0.242(5) 1 calc R U P A 2
C41' C 0.2608(4) 0.5808(9) 0.7897(6) 0.046(3) Uani 0.242(5) 1 d D U P A 2
H41' H 0.281757 0.537394 0.814891 0.055 Uiso 0.242(5) 1 calc R U P A 2
C42' C 0.2317(5) 0.5288(12) 0.7428(7) 0.047(3) Uani 0.242(5) 1 d D U P A 2
H42' H 0.231704 0.450902 0.737015 0.057 Uiso 0.242(5) 1 calc R U P A 2
C43' C 0.2024(5) 0.5993(11) 0.7043(8) 0.037(3) Uani 0.242(5) 1 d D U P A 2
C44' C 0.1768(3) 0.5395(9) 0.6548(5) 0.057(3) Uani 0.242(5) 1 d D U P A 2
H44D H 0.185574 0.555233 0.620824 0.085 Uiso 0.242(5) 1 calc R U P A 2
H44E H 0.148542 0.562975 0.647234 0.085 Uiso 0.242(5) 1 calc R U P A 2
H44F H 0.179011 0.459797 0.662929 0.085 Uiso 0.242(5) 1 calc R U P A 2
C45 C 0.18076(12) 0.8532(4) 0.60994(17) 0.0330(7) Uani 0.825(3) 1 d D U P A 1
C46 C 0.19662(9) 0.9611(3) 0.61421(12) 0.0443(7) Uani 0.825(3) 1 d D U P A 1
H46 H 0.193272 1.008050 0.643882 0.053 Uiso 0.825(3) 1 calc R U P A 1
C47 C 0.21696(10) 1.0029(3) 0.57736(14) 0.0565(8) Uani 0.825(3) 1 d D U P A 1
H47 H 0.227601 1.076020 0.582724 0.068 Uiso 0.825(3) 1 calc R U P A 1
C48 C 0.22166(10) 0.9384(3) 0.53323(14) 0.0548(8) Uani 0.825(3) 1 d D U P A 1
H48 H 0.236496 0.965281 0.508873 0.066 Uiso 0.825(3) 1 calc R U P A 1
C49 C 0.20453(14) 0.8337(4) 0.52462(16) 0.0445(9) Uani 0.825(3) 1 d D U P A 1
H49 H 0.206522 0.790114 0.492968 0.053 Uiso 0.825(3) 1 calc R U P A 1
C50 C 0.18437(10) 0.7914(3) 0.56191(13) 0.0360(7) Uani 0.825(3) 1 d D U P A 1
C51 C 0.16677(10) 0.6767(2) 0.55030(12) 0.0479(7) Uani 0.825(3) 1 d D U P A 1
H51A H 0.138800 0.677304 0.551866 0.072 Uiso 0.825(3) 1 calc R U P A 1
H51B H 0.183090 0.625543 0.579669 0.072 Uiso 0.825(3) 1 calc R U P A 1
H51C H 0.166967 0.652378 0.511807 0.072 Uiso 0.825(3) 1 calc R U P A 1
C45' C 0.1848(5) 0.8340(16) 0.6146(8) 0.038(3) Uani 0.175(3) 1 d D U P A 2
C46' C 0.1687(5) 0.7737(15) 0.5650(6) 0.043(3) Uani 0.175(3) 1 d D U P A 2
H46' H 0.147356 0.722326 0.561983 0.052 Uiso 0.175(3) 1 calc R U P A 2
C47' C 0.1842(4) 0.7893(14) 0.5200(6) 0.050(3) Uani 0.175(3) 1 d D U P A 2
H47' H 0.173310 0.749836 0.484765 0.060 Uiso 0.175(3) 1 calc R U P A 2
C48' C 0.2153(8) 0.862(2) 0.5264(8) 0.050(3) Uani 0.175(3) 1 d D U P A 2
H48' H 0.226143 0.871206 0.495159 0.060 Uiso 0.175(3) 1 calc R U P A 2
C49' C 0.2315(4) 0.9220(13) 0.5754(6) 0.054(3) Uani 0.175(3) 1 d D U P A 2
H49' H 0.253199 0.972182 0.578136 0.065 Uiso 0.175(3) 1 calc R U P A 2
C50' C 0.2159(4) 0.9089(12) 0.6218(5) 0.045(2) Uani 0.175(3) 1 d D U P A 2
C51' C 0.2324(5) 0.9804(13) 0.6741(6) 0.064(4) Uani 0.175(3) 1 d D U P A 2
H51D H 0.250490 1.036490 0.666181 0.096 Uiso 0.175(3) 1 calc R U P A 2
H51E H 0.247627 0.934470 0.706935 0.096 Uiso 0.175(3) 1 calc R U P A 2
H51F H 0.209952 1.017034 0.683577 0.096 Uiso 0.175(3) 1 calc R U P A 2
C52 C 0.12239(6) 0.86886(15) 0.75294(9) 0.0337(4) Uani 1 1 d . . . . .
C53 C 0.15655(7) 0.85933(18) 0.80197(9) 0.0433(5) Uani 1 1 d . . . . .
H53 H 0.182705 0.859053 0.796852 0.052 Uiso 1 1 calc R U . . .
C54 C 0.15375(8) 0.8503(2) 0.85760(10) 0.0537(6) Uani 1 1 d . . . . .
H54 H 0.177635 0.844220 0.889779 0.064 Uiso 1 1 calc R U . . .
C55 C 0.11606(8) 0.8502(2) 0.86598(10) 0.0550(6) Uani 1 1 d . . . . .
H55 H 0.113852 0.845026 0.904012 0.066 Uiso 1 1 calc R U . . .
C56 C 0.08139(7) 0.85763(19) 0.81853(10) 0.0473(5) Uani 1 1 d . . . . .
H56 H 0.055458 0.856670 0.824348 0.057 Uiso 1 1 calc R U . . .
C57 C 0.08405(6) 0.86651(16) 0.76245(9) 0.0356(4) Uani 1 1 d . . . . .
C58 C 0.04545(6) 0.87225(18) 0.71248(9) 0.0401(5) Uani 1 1 d . . . . .
H58A H 0.043172 0.945484 0.694285 0.060 Uiso 1 1 calc R U . . .
H58B H 0.022141 0.859890 0.726662 0.060 Uiso 1 1 calc R U . . .
H58C H 0.045929 0.815122 0.683958 0.060 Uiso 1 1 calc R U . . .
C59 C 0.11008(6) 1.00328(15) 0.65966(8) 0.0304(4) Uani 1 1 d . . . . .
C60 C 0.07540(6) 1.00957(16) 0.61098(9) 0.0354(4) Uani 1 1 d . . . . .
H60 H 0.063115 0.942260 0.594039 0.042 Uiso 1 1 calc R U . . .
C61 C 0.05809(7) 1.10833(18) 0.58627(10) 0.0438(5) Uani 1 1 d . . . . .
H61 H 0.034372 1.107835 0.553633 0.053 Uiso 1 1 calc R U . . .
C62 C 0.07556(7) 1.20742(18) 0.60943(10) 0.0461(5) Uani 1 1 d . . . . .
H62 H 0.064086 1.275861 0.592942 0.055 Uiso 1 1 calc R U . . .
C63 C 0.11004(7) 1.20562(17) 0.65705(10) 0.0416(5) Uani 1 1 d . . . . .
H63 H 0.122285 1.273758 0.672800 0.050 Uiso 1 1 calc R U . . .
C64 C 0.12737(6) 1.10611(16) 0.68264(9) 0.0342(4) Uani 1 1 d . . . . .
C65 C 0.16455(7) 1.11194(18) 0.73492(10) 0.0462(5) Uani 1 1 d . . . . .
H65A H 0.185949 1.065082 0.728617 0.069 Uiso 1 1 calc R U . . .
H65B H 0.157779 1.085788 0.769127 0.069 Uiso 1 1 calc R U . . .
H65C H 0.174104 1.188748 0.741041 0.069 Uiso 1 1 calc R U . . .
C66 C 0.11590(6) 0.77880(15) 0.64382(9) 0.0330(4) Uani 1 1 d . . . . .
H66 H 0.102317 0.805273 0.603434 0.040 Uiso 1 1 calc R U . . .
C67 C 0.09633(6) 0.67508(15) 0.65480(9) 0.0331(4) Uani 1 1 d . . . . .
C68 C 0.10596(7) 0.62435(16) 0.70952(9) 0.0380(4) Uani 1 1 d . . . . .
H68 H 0.125434 0.658754 0.741298 0.046 Uiso 1 1 calc R U . . .
C69 C 0.08822(7) 0.52624(17) 0.71898(10) 0.0428(5) Uani 1 1 d . . . . .
H69 H 0.095739 0.494509 0.756638 0.051 Uiso 1 1 calc R U . . .
C70 C 0.05954(7) 0.47426(18) 0.67369(11) 0.0476(5) Uani 1 1 d . . . . .
H70 H 0.047282 0.406898 0.679915 0.057 Uiso 1 1 calc R U . . .
C71 C 0.04905(7) 0.52190(18) 0.61934(11) 0.0465(5) Uani 1 1 d . . . . .
H71 H 0.029277 0.486792 0.588164 0.056 Uiso 1 1 calc R U . . .
C72 C 0.06687(6) 0.62065(16) 0.60915(9) 0.0378(4) Uani 1 1 d . . . . .
C73 C 0.05711(8) 0.5898(2) 0.50596(11) 0.0556(6) Uani 1 1 d . . . . .
H73A H 0.053324 0.630149 0.469600 0.083 Uiso 1 1 calc R U . . .
H73B H 0.035659 0.534106 0.500580 0.083 Uiso 1 1 calc R U . . .
H73C H 0.083641 0.553092 0.517313 0.083 Uiso 1 1 calc R U . . .
C74 C 0.01572(7) 0.7205(2) 0.53708(11) 0.0532(6) Uani 1 1 d . . . . .
H74A H 0.009608 0.755826 0.498978 0.080 Uiso 1 1 calc R U . . .
H74B H 0.015910 0.776643 0.566365 0.080 Uiso 1 1 calc R U . . .
H74C H -0.005035 0.664673 0.536223 0.080 Uiso 1 1 calc R U . . .
B1 B 0.40385(6) 0.30361(17) 0.48021(9) 0.0265(4) Uani 1 1 d D . . . .
B2 B 0.37224(6) 0.21122(17) 0.51740(9) 0.0269(4) Uani 1 1 d D . . . .
B4 B 0.12573(6) 0.88327(18) 0.68820(10) 0.0308(4) Uani 1 1 d D . . . .
Li1 Li 0.37764(12) 0.6764(3) 0.71588(16) 0.0474(9) Uani 1 1 d D . . . .
Li2 Li 0.11019(13) 0.1703(4) 0.39331(18) 0.0532(10) Uani 1 1 d D . . . .
O1_1 O 0.07280(14) 0.2650(4) 0.33671(16) 0.0508(11) Uani 0.829(9) 1 d D U P B 1
C1_1 C 0.03927(11) 0.3315(3) 0.34096(17) 0.0510(9) Uani 0.829(9) 1 d D U P B 1
H1A_1 H 0.049383 0.395822 0.366699 0.061 Uiso 0.829(9) 1 calc R U P B 1
H1B_1 H 0.021291 0.287139 0.357267 0.061 Uiso 0.829(9) 1 calc R U P B 1
C2_1 C 0.01606(13) 0.3709(4) 0.2804(2) 0.0492(10) Uani 0.829(9) 1 d D U P B 1
H2A_1 H 0.017597 0.452541 0.277358 0.059 Uiso 0.829(9) 1 calc R U P B 1
H2B_1 H -0.012807 0.348522 0.269782 0.059 Uiso 0.829(9) 1 calc R U P B 1
C3_1 C 0.03743(15) 0.3138(4) 0.24174(19) 0.0499(12) Uani 0.829(9) 1 d D U P B 1
H3A_1 H 0.024604 0.241735 0.227439 0.060 Uiso 0.829(9) 1 calc R U P B 1
H3B_1 H 0.037321 0.360943 0.208254 0.060 Uiso 0.829(9) 1 calc R U P B 1
C4_1 C 0.07976(10) 0.2985(4) 0.28207(13) 0.0487(9) Uani 0.829(9) 1 d D U P B 1
H4A_1 H 0.094413 0.240146 0.267776 0.058 Uiso 0.829(9) 1 calc R U P B 1
H4B_1 H 0.095420 0.368403 0.286911 0.058 Uiso 0.829(9) 1 calc R U P B 1
O1_2 O 0.0835(7) 0.2744(18) 0.3401(7) 0.059(5) Uani 0.171(9) 1 d D U P B 2
C1_2 C 0.0592(11) 0.358(2) 0.3543(9) 0.096(7) Uani 0.171(9) 1 d D U P B 2
H1A_2 H 0.075581 0.424743 0.369336 0.116 Uiso 0.171(9) 1 calc R U P B 2
H1B_2 H 0.047157 0.330686 0.383906 0.116 Uiso 0.171(9) 1 calc R U P B 2
C2_2 C 0.0268(9) 0.383(3) 0.2986(12) 0.078(7) Uani 0.171(9) 1 d D U P B 2
H2A_2 H 0.021694 0.463561 0.293941 0.094 Uiso 0.171(9) 1 calc R U P B 2
H2B_2 H 0.001077 0.344827 0.296952 0.094 Uiso 0.171(9) 1 calc R U P B 2
C3_2 C 0.0439(10) 0.339(2) 0.2529(9) 0.068(7) Uani 0.171(9) 1 d D U P B 2
H3A_2 H 0.061849 0.394332 0.242919 0.082 Uiso 0.171(9) 1 calc R U P B 2
H3B_2 H 0.022004 0.318598 0.217279 0.082 Uiso 0.171(9) 1 calc R U P B 2
C4_2 C 0.0678(6) 0.2376(16) 0.2808(6) 0.059(4) Uani 0.171(9) 1 d D U P B 2
H4A_2 H 0.050073 0.171929 0.277236 0.070 Uiso 0.171(9) 1 calc R U P B 2
H4B_2 H 0.089904 0.220527 0.264111 0.070 Uiso 0.171(9) 1 calc R U P B 2
O1_3 O 0.13877(12) 0.2631(3) 0.45818(14) 0.0675(11) Uani 0.816(5) 1 d D U P B 1
C1_3 C 0.12047(19) 0.3429(5) 0.4851(2) 0.128(3) Uani 0.816(5) 1 d D U P B 1
H1A_3 H 0.094622 0.314011 0.488943 0.154 Uiso 0.816(5) 1 calc R U P B 1
H1B_3 H 0.114711 0.411721 0.461832 0.154 Uiso 0.816(5) 1 calc R U P B 1
C2_3 C 0.1502(3) 0.3659(6) 0.5443(3) 0.125(3) Uani 0.816(5) 1 d D U P B 1
H2A_3 H 0.167100 0.431424 0.543088 0.150 Uiso 0.816(5) 1 calc R U P B 1
H2B_3 H 0.135625 0.379427 0.573100 0.150 Uiso 0.816(5) 1 calc R U P B 1
C3_3 C 0.17468(13) 0.2681(5) 0.55878(17) 0.0944(16) Uani 0.816(5) 1 d D U P B 1
H3A_3 H 0.161507 0.210938 0.576238 0.113 Uiso 0.816(5) 1 calc R U P B 1
H3B_3 H 0.201861 0.285055 0.585877 0.113 Uiso 0.816(5) 1 calc R U P B 1
C4_3 C 0.17742(12) 0.2312(5) 0.50037(17) 0.0966(17) Uani 0.816(5) 1 d D U P B 1
H4A_3 H 0.200372 0.268252 0.491567 0.116 Uiso 0.816(5) 1 calc R U P B 1
H4B_3 H 0.181378 0.149968 0.499834 0.116 Uiso 0.816(5) 1 calc R U P B 1
O1_4 O 0.1432(5) 0.2223(10) 0.4692(5) 0.056(4) Uani 0.184(5) 1 d D U P B 2
C1_4 C 0.1251(5) 0.2485(12) 0.5141(6) 0.068(4) Uani 0.184(5) 1 d D U P B 2
H1A_4 H 0.131894 0.190469 0.544348 0.081 Uiso 0.184(5) 1 calc R U P B 2
H1B_4 H 0.095161 0.252147 0.497441 0.081 Uiso 0.184(5) 1 calc R U P B 2
C2_4 C 0.1414(6) 0.3589(12) 0.5400(8) 0.048(4) Uani 0.184(5) 1 d D U P B 2
H2A_4 H 0.119033 0.413034 0.534603 0.058 Uiso 0.184(5) 1 calc R U P B 2
H2B_4 H 0.155618 0.351186 0.581931 0.058 Uiso 0.184(5) 1 calc R U P B 2
C3_4 C 0.1701(7) 0.3962(16) 0.5088(9) 0.104(7) Uani 0.184(5) 1 d D U P B 2
H3A_4 H 0.198121 0.398984 0.535777 0.124 Uiso 0.184(5) 1 calc R U P B 2
H3B_4 H 0.162615 0.471092 0.492398 0.124 Uiso 0.184(5) 1 calc R U P B 2
C4_4 C 0.1676(7) 0.3145(14) 0.4614(8) 0.086(6) Uani 0.184(5) 1 d D U P B 2
H4A_4 H 0.155004 0.349542 0.423144 0.103 Uiso 0.184(5) 1 calc R U P B 2
H4B_4 H 0.195091 0.288694 0.463141 0.103 Uiso 0.184(5) 1 calc R U P B 2
O1_5 O 0.14659(5) 0.09011(14) 0.36140(7) 0.0496(4) Uani 1 1 d D U . . .
C1_5 C 0.15686(7) -0.0262(2) 0.37442(12) 0.0535(6) Uani 1 1 d D U . . .
H1A_5 H 0.136645 -0.074799 0.347466 0.064 Uiso 1 1 calc R U . . .
H1B_5 H 0.157510 -0.043899 0.414575 0.064 Uiso 1 1 calc R U . . .
C2_5 C 0.19819(7) -0.0423(2) 0.36710(12) 0.0552(6) Uani 1 1 d D U . . .
H2A_5 H 0.195999 -0.071560 0.328109 0.066 Uiso 1 1 calc R U . . .
H2B_5 H 0.214893 -0.093623 0.396723 0.066 Uiso 1 1 calc R U . . .
C3_5 C 0.21613(7) 0.0739(2) 0.37507(11) 0.0572(6) Uani 1 1 d D U . . .
H3A_5 H 0.227689 0.092993 0.416588 0.069 Uiso 1 1 calc R U . . .
H3B_5 H 0.237330 0.082239 0.355675 0.069 Uiso 1 1 calc R U . . .
C4_5 C 0.17928(8) 0.1430(2) 0.34610(12) 0.0577(6) Uani 1 1 d D U . . .
H4A_5 H 0.183059 0.220204 0.360498 0.069 Uiso 1 1 calc R U . . .
H4B_5 H 0.173793 0.143516 0.303550 0.069 Uiso 1 1 calc R U . . .
O1_6 O 0.0841(6) 0.0554(12) 0.4225(7) 0.066(4) Uani 0.455(10) 1 d D U P B 1
C1_6 C 0.0471(5) 0.0027(12) 0.3892(7) 0.075(4) Uani 0.455(10) 1 d D U P B 1
H1A_6 H 0.041748 0.017665 0.347345 0.091 Uiso 0.455(10) 1 calc R U P B 1
H1B_6 H 0.023848 0.030244 0.400985 0.091 Uiso 0.455(10) 1 calc R U P B 1
C2_6 C 0.0533(7) -0.1185(12) 0.4013(7) 0.057(3) Uani 0.455(10) 1 d D U P B 1
H2A_6 H 0.060960 -0.155961 0.369896 0.069 Uiso 0.455(10) 1 calc R U P B 1
H2B_6 H 0.028107 -0.152936 0.404678 0.069 Uiso 0.455(10) 1 calc R U P B 1
C3_6 C 0.0868(2) -0.1271(6) 0.4575(3) 0.056(2) Uani 0.455(10) 1 d D U P B 1
H3A_6 H 0.077057 -0.163893 0.487309 0.068 Uiso 0.455(10) 1 calc R U P B 1
H3B_6 H 0.109827 -0.170236 0.452443 0.068 Uiso 0.455(10) 1 calc R U P B 1
C4_6 C 0.0994(7) -0.0107(13) 0.4748(8) 0.067(5) Uani 0.455(10) 1 d D U P B 1
H4A_6 H 0.087610 0.014874 0.504989 0.081 Uiso 0.455(10) 1 calc R U P B 1
H4B_6 H 0.129311 -0.005210 0.490098 0.081 Uiso 0.455(10) 1 calc R U P B 1
O1_7 O 0.0797(4) 0.0602(8) 0.4186(5) 0.048(2) Uani 0.545(10) 1 d D U P B 2
C1_7 C 0.0498(5) -0.0096(11) 0.3790(5) 0.073(3) Uani 0.545(10) 1 d D U P B 2
H1A_7 H 0.056698 -0.020303 0.342600 0.088 Uiso 0.545(10) 1 calc R U P B 2
H1B_7 H 0.022499 0.024313 0.369531 0.088 Uiso 0.545(10) 1 calc R U P B 2
C2_7 C 0.0507(6) -0.1170(12) 0.4091(5) 0.061(3) Uani 0.545(10) 1 d D U P B 2
H2A_7 H 0.068960 -0.170214 0.398376 0.074 Uiso 0.545(10) 1 calc R U P B 2
H2B_7 H 0.023173 -0.149568 0.399435 0.074 Uiso 0.545(10) 1 calc R U P B 2
C3_7 C 0.0663(2) -0.0882(5) 0.4717(2) 0.060(2) Uani 0.545(10) 1 d D U P B 2
H3A_7 H 0.080505 -0.152105 0.494708 0.072 Uiso 0.545(10) 1 calc R U P B 2
H3B_7 H 0.043883 -0.065033 0.486538 0.072 Uiso 0.545(10) 1 calc R U P B 2
C4_7 C 0.0950(5) 0.0053(10) 0.4744(5) 0.052(2) Uani 0.545(10) 1 d D U P B 2
H4A_7 H 0.095253 0.056726 0.506287 0.062 Uiso 0.545(10) 1 calc R U P B 2
H4B_7 H 0.122893 -0.022627 0.480354 0.062 Uiso 0.545(10) 1 calc R U P B 2
O1_8 O 0.33835(5) 0.59635(14) 0.65725(7) 0.0486(4) Uani 1 1 d D U . . .
C1_8 C 0.29748(9) 0.5674(3) 0.65554(14) 0.0711(8) Uani 1 1 d D U . . .
H1A_8 H 0.283587 0.632202 0.665939 0.085 Uiso 1 1 calc R U . . .
H1B_8 H 0.297870 0.506706 0.683187 0.085 Uiso 1 1 calc R U . . .
C2_8 C 0.27584(9) 0.5306(3) 0.59417(15) 0.0795(9) Uani 1 1 d D U . . .
H2A_8 H 0.274019 0.448831 0.591648 0.095 Uiso 1 1 calc R U . . .
H2B_8 H 0.248097 0.562036 0.580440 0.095 Uiso 1 1 calc R U . . .
C3_8 C 0.30149(8) 0.5746(2) 0.55941(12) 0.0605(7) Uani 1 1 d D U . . .
H3A_8 H 0.293213 0.650679 0.545502 0.073 Uiso 1 1 calc R U . . .
H3B_8 H 0.299833 0.526297 0.525742 0.073 Uiso 1 1 calc R U . . .
C4_8 C 0.34335(7) 0.57338(19) 0.60190(9) 0.0425(5) Uani 1 1 d D U . . .
H4A_8 H 0.356233 0.500047 0.602122 0.051 Uiso 1 1 calc R U . . .
H4B_8 H 0.360565 0.630572 0.591790 0.051 Uiso 1 1 calc R U . . .
O1_9 O 0.3696(3) 0.8268(5) 0.6903(4) 0.070(3) Uani 0.574(9) 1 d D U P C 1
C1_9 C 0.3295(3) 0.8745(8) 0.6667(7) 0.067(3) Uani 0.574(9) 1 d D U P C 1
H1A_9 H 0.309465 0.833779 0.680727 0.081 Uiso 0.574(9) 1 calc R U P C 1
H1B_9 H 0.320649 0.872401 0.623857 0.081 Uiso 0.574(9) 1 calc R U P C 1
OC2_9 C 0.3337(2) 0.9919(4) 0.6882(3) 0.069(2) Uani 0.574(9) 1 d D U P C 1
HC2A_9 H 0.330667 0.997066 0.727421 0.083 Uiso 0.574(9) 1 calc R U P C 1
HC2B_9 H 0.313559 1.041053 0.661526 0.083 Uiso 0.574(9) 1 calc R U P C 1
C3_9 C 0.3764(3) 1.0203(8) 0.6890(5) 0.063(2) Uani 0.574(9) 1 d D U P C 1
H3A_9 H 0.388291 1.077432 0.718665 0.076 Uiso 0.574(9) 1 calc R U P C 1
H3B_9 H 0.376711 1.048133 0.650734 0.076 Uiso 0.574(9) 1 calc R U P C 1
C4_9 C 0.3996(3) 0.9127(8) 0.7037(7) 0.062(3) Uani 0.574(9) 1 d D U P C 1
H4A_9 H 0.418462 0.904003 0.680331 0.074 Uiso 0.574(9) 1 calc R U P C 1
H4B_9 H 0.415555 0.910560 0.745254 0.074 Uiso 0.574(9) 1 calc R U P C 1
O1_10 O 0.3684(3) 0.8254(6) 0.6883(3) 0.045(3) Uani 0.426(9) 1 d D U P C 2
C1_10 C 0.3282(4) 0.8614(9) 0.6531(8) 0.053(3) Uani 0.426(9) 1 d D U P C 2
H1A_10 H 0.307769 0.843646 0.672872 0.064 Uiso 0.426(9) 1 calc R U P C 2
H1B_10 H 0.320353 0.823804 0.615034 0.064 Uiso 0.426(9) 1 calc R U P C 2
C2_10 C 0.3305(2) 0.9846(5) 0.6455(3) 0.055(2) Uani 0.426(9) 1 d D U P C 2
H2A_10 H 0.305319 1.021568 0.646903 0.066 Uiso 0.426(9) 1 calc R U P C 2
H2B_10 H 0.335240 1.002540 0.608176 0.066 Uiso 0.426(9) 1 calc R U P C 2
C3_10 C 0.3663(4) 1.0193(12) 0.6961(6) 0.081(5) Uani 0.426(9) 1 d D U P C 2
H3A_10 H 0.379049 1.087806 0.687360 0.097 Uiso 0.426(9) 1 calc R U P C 2
H3B_10 H 0.358234 1.030853 0.731492 0.097 Uiso 0.426(9) 1 calc R U P C 2
C4_10 C 0.3942(4) 0.9217(12) 0.7025(7) 0.060(4) Uani 0.426(9) 1 d D U P C 2
H4A_10 H 0.410833 0.928545 0.675936 0.072 Uiso 0.426(9) 1 calc R U P C 2
H4B_10 H 0.412595 0.916638 0.742767 0.072 Uiso 0.426(9) 1 calc R U P C 2
O1_11 O 0.37197(5) 0.67732(12) 0.79246(6) 0.0450(4) Uani 1 1 d D U . . .
C1_11 C 0.37525(8) 0.77805(17) 0.82571(9) 0.0451(5) Uani 1 1 d D U . . .
H1A_11 H 0.351749 0.827105 0.808249 0.054 Uiso 1 1 calc R U . . .
H1B_11 H 0.400451 0.818349 0.827086 0.054 Uiso 1 1 calc R U . . .
C2_11 C 0.37599(8) 0.74294(19) 0.88555(9) 0.0475(5) Uani 1 1 d D U . . .
H2A_11 H 0.348221 0.739175 0.888957 0.057 Uiso 1 1 calc R U . . .
H2B_11 H 0.392551 0.794266 0.915324 0.057 Uiso 1 1 calc R U . . .
C3_11 C 0.39528(8) 0.62875(19) 0.89108(9) 0.0475(5) Uani 1 1 d D U . . .
H3A_11 H 0.425196 0.633625 0.901087 0.057 Uiso 1 1 calc R U . . .
H3B_11 H 0.388084 0.583281 0.920504 0.057 Uiso 1 1 calc R U . . .
C4_11 C 0.37654(7) 0.58292(17) 0.83077(10) 0.0454(5) Uani 1 1 d D U . . .
H4A_11 H 0.394464 0.526413 0.821745 0.054 Uiso 1 1 calc R U . . .
H4B_11 H 0.349853 0.548713 0.827041 0.054 Uiso 1 1 calc R U . . .
O1_12 O 0.43306(8) 0.6293(3) 0.72881(10) 0.0463(7) Uani 0.803(7) 1 d D U P C 1
C1_12 C 0.45007(13) 0.6017(4) 0.68316(16) 0.0475(10) Uani 0.803(7) 1 d D U P C 1
H1A_12 H 0.452588 0.668735 0.660934 0.057 Uiso 0.803(7) 1 calc R U P C 1
H1B_12 H 0.432802 0.546998 0.656265 0.057 Uiso 0.803(7) 1 calc R U P C 1
C2_12 C 0.49130(15) 0.5534(5) 0.7135(2) 0.0552(13) Uani 0.803(7) 1 d D U P C 1
H2A_12 H 0.489573 0.473435 0.721528 0.066 Uiso 0.803(7) 1 calc R U P C 1
H2B_12 H 0.510368 0.564506 0.690736 0.066 Uiso 0.803(7) 1 calc R U P C 1
C3_12 C 0.50338(19) 0.6201(8) 0.7682(3) 0.107(3) Uani 0.803(7) 1 d D U P C 1
H3A_12 H 0.520839 0.575450 0.800512 0.128 Uiso 0.803(7) 1 calc R U P C 1
H3B_12 H 0.518701 0.686764 0.763302 0.128 Uiso 0.803(7) 1 calc R U P C 1
C4_12 C 0.46566(10) 0.6527(3) 0.78064(13) 0.0588(11) Uani 0.803(7) 1 d D U P C 1
H4A_12 H 0.462397 0.609615 0.813683 0.071 Uiso 0.803(7) 1 calc R U P C 1
H4B_12 H 0.466240 0.732579 0.790232 0.071 Uiso 0.803(7) 1 calc R U P C 1
O1_13 O 0.4340(3) 0.6714(11) 0.7126(8) 0.079(5) Uani 0.197(7) 1 d D U P C 2
C1_13 C 0.4473(6) 0.5636(14) 0.7001(11) 0.078(6) Uani 0.197(7) 1 d D U P C 2
H1A_13 H 0.442274 0.554582 0.657874 0.093 Uiso 0.197(7) 1 calc R U P C 2
H1B_13 H 0.432551 0.504519 0.713683 0.093 Uiso 0.197(7) 1 calc R U P C 2
C2_13 C 0.4922(6) 0.557(2) 0.7317(11) 0.068(7) Uani 0.197(7) 1 d D U P C 2
H2A_13 H 0.499459 0.483727 0.750334 0.082 Uiso 0.197(7) 1 calc R U P C 2
H2B_13 H 0.508322 0.570052 0.704922 0.082 Uiso 0.197(7) 1 calc R U P C 2
C3_13 C 0.4992(8) 0.647(2) 0.7763(12) 0.089(8) Uani 0.197(7) 1 d D U P C 2
H3A_13 H 0.492519 0.622625 0.811269 0.107 Uiso 0.197(7) 1 calc R U P C 2
H3B_13 H 0.527519 0.674607 0.787603 0.107 Uiso 0.197(7) 1 calc R U P C 2
C4_13 C 0.4700(5) 0.7325(14) 0.7433(11) 0.110(7) Uani 0.197(7) 1 d D U P C 2
H4A_13 H 0.463891 0.787089 0.769999 0.132 Uiso 0.197(7) 1 calc R U P C 2
H4B_13 H 0.481227 0.772224 0.715893 0.132 Uiso 0.197(7) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 N1 C35 111.9(2) . . ?
C36 N1 C37 110.9(2) . . ?
C35 N1 C37 113.09(17) . . ?
C74 N2 C72 111.62(19) . . ?
C74 N2 C73 111.00(19) . . ?
C72 N2 C73 114.30(18) . . ?
C2 C1 C6 116.37(17) . . ?
C2 C1 B1 122.23(16) . . ?
C6 C1 B1 121.40(16) . . ?
C3 C2 C1 123.18(19) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.02(19) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 122.02(19) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.98(19) . . ?
C5 C6 C7 118.25(18) . . ?
C1 C6 C7 121.75(17) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 116.26(17) . . ?
C9 C8 B1 119.63(16) . . ?
C13 C8 B1 123.82(16) . . ?
C10 C9 C8 123.06(19) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 118.86(19) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 122.04(19) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C8 120.11(19) . . ?
C12 C13 C14 117.54(17) . . ?
C8 C13 C14 122.34(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 116.03(17) . . ?
C16 C15 B2 120.50(16) . . ?
C20 C15 B2 122.98(17) . . ?
C17 C16 C15 123.27(19) . . ?
C17 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C18 C17 C16 119.5(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 118.94(19) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 122.0(2) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C15 120.16(19) . . ?
C19 C20 C21 118.08(18) . . ?
C15 C20 C21 121.74(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 116.25(17) . . ?
C23 C22 B2 122.78(16) . . ?
C27 C22 B2 120.96(17) . . ?
C24 C23 C22 123.06(19) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.0(2) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 121.8(2) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C22 120.14(19) . . ?
C26 C27 C28 118.74(18) . . ?
C22 C27 C28 121.13(18) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 B2 127.58(15) . . ?
C30 C29 B1 121.14(16) . . ?
B2 C29 B1 73.94(12) . . ?
C30 C29 H29 109.8 . . ?
B2 C29 H29 109.8 . . ?
B1 C29 H29 109.8 . . ?
C31 C30 C35 115.97(17) . . ?
C31 C30 C29 123.20(17) . . ?
C35 C30 C29 120.70(17) . . ?
C32 C31 C30 122.53(19) . . ?
C32 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C31 C32 C33 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 118.6(2) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C33 C34 C35 121.8(2) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C30 120.6(2) . . ?
C34 C35 N1 119.52(18) . . ?
C30 C35 N1 119.85(17) . . ?
N1 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C45' B3 C66 121.3(7) . . ?
C38 B3 C66 122.2(3) . . ?
C38 B3 C45 111.4(4) . . ?
C66 B3 C45 115.7(2) . . ?
C45' B3 C38' 108.4(11) . . ?
C66 B3 C38' 122.5(8) . . ?
C45' B3 B4 127.0(7) . . ?
C38 B3 B4 125.3(3) . . ?
C66 B3 B4 52.64(11) . . ?
C45 B3 B4 117.8(2) . . ?
C38' B3 B4 115.8(7) . . ?
C45' B3 H7 108.8(12) . . ?
C38 B3 H7 104.9(9) . . ?
C66 B3 H7 95.5(7) . . ?
C45 B3 H7 103.0(9) . . ?
C38' B3 H7 94.2(10) . . ?
B4 B3 H7 42.9(7) . . ?
C39 C38 C43 118.6(4) . . ?
C39 C38 B3 120.4(4) . . ?
C43 C38 B3 120.9(4) . . ?
C38 C39 C40 121.3(5) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 118.9(5) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 122.1(4) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 H41 118.9 . . ?
C41 C42 C43 119.9(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C38 118.9(4) . . ?
C42 C43 C44 117.6(4) . . ?
C38 C43 C44 123.4(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39' C38' C43' 112.4(10) . . ?
C39' C38' B3 126.4(10) . . ?
C43' C38' B3 120.7(10) . . ?
C38' C39' C40' 125.1(10) . . ?
C38' C39' H39' 117.5 . . ?
C40' C39' H39' 117.5 . . ?
C41' C40' C39' 119.5(11) . . ?
C41' C40' H40' 120.2 . . ?
C39' C40' H40' 120.2 . . ?
C40' C41' C42' 121.6(11) . . ?
C40' C41' H41' 119.2 . . ?
C42' C41' H41' 119.2 . . ?
C41' C42' C43' 116.7(12) . . ?
C41' C42' H42' 121.7 . . ?
C43' C42' H42' 121.7 . . ?
C42' C43' C44' 112.0(11) . . ?
C42' C43' C38' 124.6(11) . . ?
C44' C43' C38' 123.3(11) . . ?
C43' C44' H44D 109.5 . . ?
C43' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C43' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C46 C45 C50 114.6(3) . . ?
C46 C45 B3 122.5(3) . . ?
C50 C45 B3 122.4(3) . . ?
C47 C46 C45 123.5(3) . . ?
C47 C46 H46 118.2 . . ?
C45 C46 H46 118.2 . . ?
C48 C47 C46 120.0(3) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 119.2(3) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C48 C49 C50 120.8(3) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C45 121.7(3) . . ?
C49 C50 C51 118.0(3) . . ?
C45 C50 C51 120.3(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46' C45' C50' 123.5(13) . . ?
C46' C45' B3 109.4(12) . . ?
C50' C45' B3 126.9(14) . . ?
C47' C46' C45' 118.4(13) . . ?
C47' C46' H46' 120.8 . . ?
C45' C46' H46' 120.8 . . ?
C48' C47' C46' 119.1(15) . . ?
C48' C47' H47' 120.4 . . ?
C46' C47' H47' 120.4 . . ?
C49' C48' C47' 123.1(16) . . ?
C49' C48' H48' 118.5 . . ?
C47' C48' H48' 118.5 . . ?
C48' C49' C50' 119.0(13) . . ?
C48' C49' H49' 120.5 . . ?
C50' C49' H49' 120.5 . . ?
C45' C50' C49' 116.9(11) . . ?
C45' C50' C51' 124.6(12) . . ?
C49' C50' C51' 118.4(11) . . ?
C50' C51' H51D 109.5 . . ?
C50' C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C50' C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C53 C52 C57 116.74(19) . . ?
C53 C52 B4 122.66(18) . . ?
C57 C52 B4 120.59(17) . . ?
C54 C53 C52 122.7(2) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C55 C54 C53 119.6(2) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 119.6(2) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C55 C56 C57 121.0(2) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C56 C57 C52 120.33(19) . . ?
C56 C57 C58 118.79(19) . . ?
C52 C57 C58 120.88(18) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C64 115.66(17) . . ?
C60 C59 B4 119.60(16) . . ?
C64 C59 B4 124.60(17) . . ?
C61 C60 C59 123.74(19) . . ?
C61 C60 H60 118.1 . . ?
C59 C60 H60 118.1 . . ?
C62 C61 C60 119.5(2) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C61 C62 C63 119.0(2) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 H62 120.5 . . ?
C62 C63 C64 121.78(19) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 H63 119.1 . . ?
C63 C64 C59 120.35(19) . . ?
C63 C64 C65 118.21(18) . . ?
C59 C64 C65 121.44(18) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 B4 123.36(17) . . ?
C67 C66 B3 124.70(17) . . ?
B4 C66 B3 74.53(14) . . ?
C67 C66 H66 109.9 . . ?
B4 C66 H66 109.9 . . ?
B3 C66 H66 109.9 . . ?
C68 C67 C72 116.22(18) . . ?
C68 C67 C66 123.14(18) . . ?
C72 C67 C66 120.63(18) . . ?
C69 C68 C67 122.7(2) . . ?
C69 C68 H68 118.7 . . ?
C67 C68 H68 118.7 . . ?
C68 C69 C70 120.2(2) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C71 C70 C69 118.9(2) . . ?
C71 C70 H70 120.5 . . ?
C69 C70 H70 120.5 . . ?
C70 C71 C72 121.5(2) . . ?
C70 C71 H71 119.3 . . ?
C72 C71 H71 119.3 . . ?
C71 C72 C67 120.6(2) . . ?
C71 C72 N2 119.76(19) . . ?
C67 C72 N2 119.68(17) . . ?
N2 C73 H73A 109.5 . . ?
N2 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N2 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N2 C74 H74A 109.5 . . ?
N2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C1 B1 C8 113.56(14) . . ?
C1 B1 C29 118.32(15) . . ?
C8 B1 C29 117.25(15) . . ?
C1 B1 B2 121.27(14) . . ?
C8 B1 B2 120.17(14) . . ?
C29 B1 B2 52.86(10) . . ?
C1 B1 H6 104.5(9) . . ?
C8 B1 H6 103.3(8) . . ?
C29 B1 H6 95.7(7) . . ?
B2 B1 H6 42.8(7) . . ?
C15 B2 C22 112.37(15) . . ?
C15 B2 C29 123.73(16) . . ?
C22 B2 C29 112.76(15) . . ?
C15 B2 B1 126.11(15) . . ?
C22 B2 B1 116.11(14) . . ?
C29 B2 B1 53.19(10) . . ?
C15 B2 H6 105.4(8) . . ?
C22 B2 H6 102.1(9) . . ?
C29 B2 H6 96.2(7) . . ?
B1 B2 H6 43.0(7) . . ?
C52 B4 C66 119.77(16) . . ?
C52 B4 C59 113.31(16) . . ?
C66 B4 C59 115.76(16) . . ?
C52 B4 B3 122.16(15) . . ?
C66 B4 B3 52.83(11) . . ?
C59 B4 B3 119.69(16) . . ?
C52 B4 H7 103.1(9) . . ?
C66 B4 H7 95.9(8) . . ?
C59 B4 H7 105.0(9) . . ?
B3 B4 H7 43.1(7) . . ?
O1_8 Li1 O1_9 103.9(3) . . ?
O1_8 Li1 O1_10 102.2(3) . . ?
O1_8 Li1 O1_11 117.6(2) . . ?
O1_9 Li1 O1_11 105.1(3) . . ?
O1_10 Li1 O1_11 106.1(3) . . ?
O1_8 Li1 O1_12 114.8(2) . . ?
O1_9 Li1 O1_12 111.8(4) . . ?
O1_11 Li1 O1_12 103.5(2) . . ?
O1_8 Li1 O1_13 116.3(5) . . ?
O1_10 Li1 O1_13 94.3(6) . . ?
O1_11 Li1 O1_13 115.6(6) . . ?
O1_2 Li2 O1_7 119.6(10) . . ?
O1_2 Li2 O1_5 108.2(8) . . ?
O1_6 Li2 O1_5 103.1(6) . . ?
O1_7 Li2 O1_5 105.8(5) . . ?
O1_6 Li2 O1_3 107.5(6) . . ?
O1_5 Li2 O1_3 112.5(2) . . ?
O1_6 Li2 O1_1 113.6(7) . . ?
O1_5 Li2 O1_1 112.8(2) . . ?
O1_3 Li2 O1_1 107.3(3) . . ?
O1_2 Li2 O1_4 117.8(8) . . ?
O1_7 Li2 O1_4 98.2(5) . . ?
O1_5 Li2 O1_4 105.9(5) . . ?
O1_2 Li2 C4_4 95.9(9) . . ?
O1_7 Li2 C4_4 127.6(5) . . ?
O1_5 Li2 C4_4 96.7(4) . . ?
O1_4 Li2 C4_4 29.5(5) . . ?
C1_1 O1_1 C4_1 105.5(3) . . ?
C1_1 O1_1 Li2 130.9(3) . . ?
C4_1 O1_1 Li2 122.7(3) . . ?
O1_1 C1_1 C2_1 107.7(3) . . ?
O1_1 C1_1 H1A_1 110.2 . . ?
C2_1 C1_1 H1A_1 110.2 . . ?
O1_1 C1_1 H1B_1 110.2 . . ?
C2_1 C1_1 H1B_1 110.2 . . ?
H1A_1 C1_1 H1B_1 108.5 . . ?
C1_1 C2_1 C3_1 103.9(3) . . ?
C1_1 C2_1 H2A_1 111.0 . . ?
C3_1 C2_1 H2A_1 111.0 . . ?
C1_1 C2_1 H2B_1 111.0 . . ?
C3_1 C2_1 H2B_1 111.0 . . ?
H2A_1 C2_1 H2B_1 109.0 . . ?
C4_1 C3_1 C2_1 102.4(3) . . ?
C4_1 C3_1 H3A_1 111.3 . . ?
C2_1 C3_1 H3A_1 111.3 . . ?
C4_1 C3_1 H3B_1 111.3 . . ?
C2_1 C3_1 H3B_1 111.3 . . ?
H3A_1 C3_1 H3B_1 109.2 . . ?
O1_1 C4_1 C3_1 102.9(3) . . ?
O1_1 C4_1 H4A_1 111.2 . . ?
C3_1 C4_1 H4A_1 111.2 . . ?
O1_1 C4_1 H4B_1 111.2 . . ?
C3_1 C4_1 H4B_1 111.2 . . ?
H4A_1 C4_1 H4B_1 109.1 . . ?
C1_2 O1_2 C4_2 112.8(12) . . ?
C1_2 O1_2 Li2 121.6(15) . . ?
C4_2 O1_2 Li2 116.4(13) . . ?
O1_2 C1_2 C2_2 105.2(12) . . ?
O1_2 C1_2 H1A_2 110.7 . . ?
C2_2 C1_2 H1A_2 110.7 . . ?
O1_2 C1_2 H1B_2 110.7 . . ?
C2_2 C1_2 H1B_2 110.7 . . ?
H1A_2 C1_2 H1B_2 108.8 . . ?
C1_2 C2_2 C3_2 103.7(13) . . ?
C1_2 C2_2 H2A_2 111.0 . . ?
C3_2 C2_2 H2A_2 111.0 . . ?
C1_2 C2_2 H2B_2 111.0 . . ?
C3_2 C2_2 H2B_2 111.0 . . ?
H2A_2 C2_2 H2B_2 109.0 . . ?
C2_2 C3_2 C4_2 103.8(13) . . ?
C2_2 C3_2 H3A_2 111.0 . . ?
C4_2 C3_2 H3A_2 111.0 . . ?
C2_2 C3_2 H3B_2 111.0 . . ?
C4_2 C3_2 H3B_2 111.0 . . ?
H3A_2 C3_2 H3B_2 109.0 . . ?
O1_2 C4_2 C3_2 100.7(12) . . ?
O1_2 C4_2 H4A_2 111.6 . . ?
C3_2 C4_2 H4A_2 111.6 . . ?
O1_2 C4_2 H4B_2 111.6 . . ?
C3_2 C4_2 H4B_2 111.6 . . ?
H4A_2 C4_2 H4B_2 109.4 . . ?
C1_3 O1_3 C4_3 107.3(3) . . ?
C1_3 O1_3 Li2 125.3(4) . . ?
C4_3 O1_3 Li2 123.0(3) . . ?
O1_3 C1_3 C2_3 107.0(5) . . ?
O1_3 C1_3 H1A_3 110.3 . . ?
C2_3 C1_3 H1A_3 110.3 . . ?
O1_3 C1_3 H1B_3 110.3 . . ?
C2_3 C1_3 H1B_3 110.3 . . ?
H1A_3 C1_3 H1B_3 108.6 . . ?
C3_3 C2_3 C1_3 105.1(5) . . ?
C3_3 C2_3 H2A_3 110.7 . . ?
C1_3 C2_3 H2A_3 110.7 . . ?
C3_3 C2_3 H2B_3 110.7 . . ?
C1_3 C2_3 H2B_3 110.7 . . ?
H2A_3 C2_3 H2B_3 108.8 . . ?
C2_3 C3_3 C4_3 102.4(5) . . ?
C2_3 C3_3 H3A_3 111.3 . . ?
C4_3 C3_3 H3A_3 111.3 . . ?
C2_3 C3_3 H3B_3 111.3 . . ?
C4_3 C3_3 H3B_3 111.3 . . ?
H3A_3 C3_3 H3B_3 109.2 . . ?
O1_3 C4_3 C3_3 105.7(3) . . ?
O1_3 C4_3 H4A_3 110.6 . . ?
C3_3 C4_3 H4A_3 110.6 . . ?
O1_3 C4_3 H4B_3 110.6 . . ?
C3_3 C4_3 H4B_3 110.6 . . ?
H4A_3 C4_3 H4B_3 108.7 . . ?
C4_4 O1_4 C1_4 109.6(9) . . ?
C4_4 O1_4 Li2 108.7(11) . . ?
C1_4 O1_4 Li2 121.1(11) . . ?
O1_4 C1_4 C2_4 108.3(9) . . ?
O1_4 C1_4 H1A_4 110.0 . . ?
C2_4 C1_4 H1A_4 110.0 . . ?
O1_4 C1_4 H1B_4 110.0 . . ?
C2_4 C1_4 H1B_4 110.0 . . ?
H1A_4 C1_4 H1B_4 108.4 . . ?
C3_4 C2_4 C1_4 106.2(9) . . ?
C3_4 C2_4 H2A_4 110.5 . . ?
C1_4 C2_4 H2A_4 110.5 . . ?
C3_4 C2_4 H2B_4 110.5 . . ?
C1_4 C2_4 H2B_4 110.5 . . ?
H2A_4 C2_4 H2B_4 108.7 . . ?
C2_4 C3_4 C4_4 107.4(9) . . ?
C2_4 C3_4 H3A_4 110.2 . . ?
C4_4 C3_4 H3A_4 110.2 . . ?
C2_4 C3_4 H3B_4 110.2 . . ?
C4_4 C3_4 H3B_4 110.2 . . ?
H3A_4 C3_4 H3B_4 108.5 . . ?
O1_4 C4_4 C3_4 107.8(9) . . ?
O1_4 C4_4 Li2 41.7(7) . . ?
C3_4 C4_4 Li2 137.2(12) . . ?
O1_4 C4_4 H4A_4 110.1 . . ?
C3_4 C4_4 H4A_4 110.1 . . ?
Li2 C4_4 H4A_4 71.4 . . ?
O1_4 C4_4 H4B_4 110.1 . . ?
C3_4 C4_4 H4B_4 110.1 . . ?
Li2 C4_4 H4B_4 109.4 . . ?
H4A_4 C4_4 H4B_4 108.5 . . ?
C4_5 O1_5 C1_5 108.84(18) . . ?
C4_5 O1_5 Li2 122.8(2) . . ?
C1_5 O1_5 Li2 122.83(19) . . ?
O1_5 C1_5 C2_5 105.98(19) . . ?
O1_5 C1_5 H1A_5 110.5 . . ?
C2_5 C1_5 H1A_5 110.5 . . ?
O1_5 C1_5 H1B_5 110.5 . . ?
C2_5 C1_5 H1B_5 110.5 . . ?
H1A_5 C1_5 H1B_5 108.7 . . ?
C1_5 C2_5 C3_5 103.4(2) . . ?
C1_5 C2_5 H2A_5 111.1 . . ?
C3_5 C2_5 H2A_5 111.1 . . ?
C1_5 C2_5 H2B_5 111.1 . . ?
C3_5 C2_5 H2B_5 111.1 . . ?
H2A_5 C2_5 H2B_5 109.0 . . ?
C4_5 C3_5 C2_5 101.3(2) . . ?
C4_5 C3_5 H3A_5 111.5 . . ?
C2_5 C3_5 H3A_5 111.5 . . ?
C4_5 C3_5 H3B_5 111.5 . . ?
C2_5 C3_5 H3B_5 111.5 . . ?
H3A_5 C3_5 H3B_5 109.3 . . ?
O1_5 C4_5 C3_5 104.7(2) . . ?
O1_5 C4_5 H4A_5 110.8 . . ?
C3_5 C4_5 H4A_5 110.8 . . ?
O1_5 C4_5 H4B_5 110.8 . . ?
C3_5 C4_5 H4B_5 110.8 . . ?
H4A_5 C4_5 H4B_5 108.9 . . ?
C1_6 O1_6 C4_6 105.8(9) . . ?
C1_6 O1_6 Li2 123.7(12) . . ?
C4_6 O1_6 Li2 129.5(13) . . ?
O1_6 C1_6 C2_6 105.9(10) . . ?
O1_6 C1_6 H1A_6 110.6 . . ?
C2_6 C1_6 H1A_6 110.6 . . ?
O1_6 C1_6 H1B_6 110.6 . . ?
C2_6 C1_6 H1B_6 110.6 . . ?
H1A_6 C1_6 H1B_6 108.7 . . ?
C1_6 C2_6 C3_6 105.8(9) . . ?
C1_6 C2_6 H2A_6 110.6 . . ?
C3_6 C2_6 H2A_6 110.6 . . ?
C1_6 C2_6 H2B_6 110.6 . . ?
C3_6 C2_6 H2B_6 110.6 . . ?
H2A_6 C2_6 H2B_6 108.7 . . ?
C4_6 C3_6 C2_6 105.5(8) . . ?
C4_6 C3_6 H3A_6 110.6 . . ?
C2_6 C3_6 H3A_6 110.6 . . ?
C4_6 C3_6 H3B_6 110.6 . . ?
C2_6 C3_6 H3B_6 110.6 . . ?
H3A_6 C3_6 H3B_6 108.8 . . ?
O1_6 C4_6 C3_6 106.0(10) . . ?
O1_6 C4_6 H4A_6 110.5 . . ?
C3_6 C4_6 H4A_6 110.5 . . ?
O1_6 C4_6 H4B_6 110.5 . . ?
C3_6 C4_6 H4B_6 110.5 . . ?
H4A_6 C4_6 H4B_6 108.7 . . ?
C1_7 O1_7 C4_7 109.6(7) . . ?
C1_7 O1_7 Li2 122.9(8) . . ?
C4_7 O1_7 Li2 122.4(8) . . ?
O1_7 C1_7 C2_7 106.2(8) . . ?
O1_7 C1_7 H1A_7 110.5 . . ?
C2_7 C1_7 H1A_7 110.5 . . ?
O1_7 C1_7 H1B_7 110.5 . . ?
C2_7 C1_7 H1B_7 110.5 . . ?
H1A_7 C1_7 H1B_7 108.7 . . ?
C1_7 C2_7 C3_7 104.2(8) . . ?
C1_7 C2_7 H2A_7 110.9 . . ?
C3_7 C2_7 H2A_7 110.9 . . ?
C1_7 C2_7 H2B_7 110.9 . . ?
C3_7 C2_7 H2B_7 110.9 . . ?
H2A_7 C2_7 H2B_7 108.9 . . ?
C2_7 C3_7 C4_7 104.5(8) . . ?
C2_7 C3_7 H3A_7 110.9 . . ?
C4_7 C3_7 H3A_7 110.9 . . ?
C2_7 C3_7 H3B_7 110.9 . . ?
C4_7 C3_7 H3B_7 110.9 . . ?
H3A_7 C3_7 H3B_7 108.9 . . ?
O1_7 C4_7 C3_7 104.8(7) . . ?
O1_7 C4_7 H4A_7 110.8 . . ?
C3_7 C4_7 H4A_7 110.8 . . ?
O1_7 C4_7 H4B_7 110.8 . . ?
C3_7 C4_7 H4B_7 110.8 . . ?
H4A_7 C4_7 H4B_7 108.9 . . ?
C4_8 O1_8 C1_8 108.91(18) . . ?
C4_8 O1_8 Li1 122.34(18) . . ?
C1_8 O1_8 Li1 127.86(19) . . ?
O1_8 C1_8 C2_8 106.6(2) . . ?
O1_8 C1_8 H1A_8 110.4 . . ?
C2_8 C1_8 H1A_8 110.4 . . ?
O1_8 C1_8 H1B_8 110.4 . . ?
C2_8 C1_8 H1B_8 110.4 . . ?
H1A_8 C1_8 H1B_8 108.6 . . ?
C3_8 C2_8 C1_8 104.4(2) . . ?
C3_8 C2_8 H2A_8 110.9 . . ?
C1_8 C2_8 H2A_8 110.9 . . ?
C3_8 C2_8 H2B_8 110.9 . . ?
C1_8 C2_8 H2B_8 110.9 . . ?
H2A_8 C2_8 H2B_8 108.9 . . ?
C2_8 C3_8 C4_8 103.0(2) . . ?
C2_8 C3_8 H3A_8 111.2 . . ?
C4_8 C3_8 H3A_8 111.2 . . ?
C2_8 C3_8 H3B_8 111.2 . . ?
C4_8 C3_8 H3B_8 111.2 . . ?
H3A_8 C3_8 H3B_8 109.1 . . ?
O1_8 C4_8 C3_8 105.89(19) . . ?
O1_8 C4_8 H4A_8 110.6 . . ?
C3_8 C4_8 H4A_8 110.6 . . ?
O1_8 C4_8 H4B_8 110.6 . . ?
C3_8 C4_8 H4B_8 110.6 . . ?
H4A_8 C4_8 H4B_8 108.7 . . ?
C4_9 O1_9 C1_9 110.0(7) . . ?
C4_9 O1_9 Li1 126.2(7) . . ?
C1_9 O1_9 Li1 122.1(7) . . ?
O1_9 C1_9 OC2_9 105.0(7) . . ?
O1_9 C1_9 H1A_9 110.8 . . ?
OC2_9 C1_9 H1A_9 110.8 . . ?
O1_9 C1_9 H1B_9 110.8 . . ?
OC2_9 C1_9 H1B_9 110.8 . . ?
H1A_9 C1_9 H1B_9 108.8 . . ?
C1_9 OC2_9 C3_9 102.1(7) . . ?
C1_9 OC2_9 HC2A_9 111.3 . . ?
C3_9 OC2_9 HC2A_9 111.3 . . ?
C1_9 OC2_9 HC2B_9 111.3 . . ?
C3_9 OC2_9 HC2B_9 111.3 . . ?
HC2A_9 OC2_9 HC2B_9 109.2 . . ?
OC2_9 C3_9 C4_9 104.8(8) . . ?
OC2_9 C3_9 H3A_9 110.8 . . ?
C4_9 C3_9 H3A_9 110.8 . . ?
OC2_9 C3_9 H3B_9 110.8 . . ?
C4_9 C3_9 H3B_9 110.8 . . ?
H3A_9 C3_9 H3B_9 108.9 . . ?
O1_9 C4_9 C3_9 105.8(7) . . ?
O1_9 C4_9 H4A_9 110.6 . . ?
C3_9 C4_9 H4A_9 110.6 . . ?
O1_9 C4_9 H4B_9 110.6 . . ?
C3_9 C4_9 H4B_9 110.6 . . ?
H4A_9 C4_9 H4B_9 108.7 . . ?
C4_10 O1_10 C1_10 108.0(8) . . ?
C4_10 O1_10 Li1 130.6(8) . . ?
C1_10 O1_10 Li1 120.8(7) . . ?
O1_10 C1_10 C2_10 106.8(8) . . ?
O1_10 C1_10 H1A_10 110.4 . . ?
C2_10 C1_10 H1A_10 110.4 . . ?
O1_10 C1_10 H1B_10 110.4 . . ?
C2_10 C1_10 H1B_10 110.4 . . ?
H1A_10 C1_10 H1B_10 108.6 . . ?
C1_10 C2_10 C3_10 103.6(8) . . ?
C1_10 C2_10 H2A_10 111.0 . . ?
C3_10 C2_10 H2A_10 111.0 . . ?
C1_10 C2_10 H2B_10 111.0 . . ?
C3_10 C2_10 H2B_10 111.0 . . ?
H2A_10 C2_10 H2B_10 109.0 . . ?
C4_10 C3_10 C2_10 102.0(9) . . ?
C4_10 C3_10 H3A_10 111.4 . . ?
C2_10 C3_10 H3A_10 111.4 . . ?
C4_10 C3_10 H3B_10 111.4 . . ?
C2_10 C3_10 H3B_10 111.4 . . ?
H3A_10 C3_10 H3B_10 109.2 . . ?
O1_10 C4_10 C3_10 106.1(10) . . ?
O1_10 C4_10 H4A_10 110.5 . . ?
C3_10 C4_10 H4A_10 110.5 . . ?
O1_10 C4_10 H4B_10 110.5 . . ?
C3_10 C4_10 H4B_10 110.5 . . ?
H4A_10 C4_10 H4B_10 108.7 . . ?
C1_11 O1_11 C4_11 109.27(15) . . ?
C1_11 O1_11 Li1 121.95(18) . . ?
C4_11 O1_11 Li1 126.20(18) . . ?
O1_11 C1_11 C2_11 106.05(17) . . ?
O1_11 C1_11 H1A_11 110.5 . . ?
C2_11 C1_11 H1A_11 110.5 . . ?
O1_11 C1_11 H1B_11 110.5 . . ?
C2_11 C1_11 H1B_11 110.5 . . ?
H1A_11 C1_11 H1B_11 108.7 . . ?
C1_11 C2_11 C3_11 102.61(18) . . ?
C1_11 C2_11 H2A_11 111.2 . . ?
C3_11 C2_11 H2A_11 111.2 . . ?
C1_11 C2_11 H2B_11 111.2 . . ?
C3_11 C2_11 H2B_11 111.2 . . ?
H2A_11 C2_11 H2B_11 109.2 . . ?
C4_11 C3_11 C2_11 101.51(17) . . ?
C4_11 C3_11 H3A_11 111.5 . . ?
C2_11 C3_11 H3A_11 111.5 . . ?
C4_11 C3_11 H3B_11 111.5 . . ?
C2_11 C3_11 H3B_11 111.5 . . ?
H3A_11 C3_11 H3B_11 109.3 . . ?
O1_11 C4_11 C3_11 105.25(17) . . ?
O1_11 C4_11 H4A_11 110.7 . . ?
C3_11 C4_11 H4A_11 110.7 . . ?
O1_11 C4_11 H4B_11 110.7 . . ?
C3_11 C4_11 H4B_11 110.7 . . ?
H4A_11 C4_11 H4B_11 108.8 . . ?
C4_12 O1_12 C1_12 108.7(3) . . ?
C4_12 O1_12 Li1 124.0(2) . . ?
C1_12 O1_12 Li1 124.1(3) . . ?
O1_12 C1_12 C2_12 105.2(3) . . ?
O1_12 C1_12 H1A_12 110.7 . . ?
C2_12 C1_12 H1A_12 110.7 . . ?
O1_12 C1_12 H1B_12 110.7 . . ?
C2_12 C1_12 H1B_12 110.7 . . ?
H1A_12 C1_12 H1B_12 108.8 . . ?
C3_12 C2_12 C1_12 101.0(4) . . ?
C3_12 C2_12 H2A_12 111.6 . . ?
C1_12 C2_12 H2A_12 111.6 . . ?
C3_12 C2_12 H2B_12 111.6 . . ?
C1_12 C2_12 H2B_12 111.6 . . ?
H2A_12 C2_12 H2B_12 109.4 . . ?
C4_12 C3_12 C2_12 107.4(4) . . ?
C4_12 C3_12 H3A_12 110.2 . . ?
C2_12 C3_12 H3A_12 110.2 . . ?
C4_12 C3_12 H3B_12 110.2 . . ?
C2_12 C3_12 H3B_12 110.2 . . ?
H3A_12 C3_12 H3B_12 108.5 . . ?
O1_12 C4_12 C3_12 105.9(3) . . ?
O1_12 C4_12 H4A_12 110.5 . . ?
C3_12 C4_12 H4A_12 110.5 . . ?
O1_12 C4_12 H4B_12 110.5 . . ?
C3_12 C4_12 H4B_12 110.5 . . ?
H4A_12 C4_12 H4B_12 108.7 . . ?
C4_13 O1_13 C1_13 106.8(11) . . ?
C4_13 O1_13 Li1 132.1(12) . . ?
C1_13 O1_13 Li1 114.7(13) . . ?
O1_13 C1_13 C2_13 106.6(11) . . ?
O1_13 C1_13 H1A_13 110.4 . . ?
C2_13 C1_13 H1A_13 110.4 . . ?
O1_13 C1_13 H1B_13 110.4 . . ?
C2_13 C1_13 H1B_13 110.4 . . ?
H1A_13 C1_13 H1B_13 108.6 . . ?
C3_13 C2_13 C1_13 104.1(12) . . ?
C3_13 C2_13 H2A_13 110.9 . . ?
C1_13 C2_13 H2A_13 110.9 . . ?
C3_13 C2_13 H2B_13 110.9 . . ?
C1_13 C2_13 H2B_13 110.9 . . ?
H2A_13 C2_13 H2B_13 109.0 . . ?
C4_13 C3_13 C2_13 100.4(13) . . ?
C4_13 C3_13 H3A_13 111.7 . . ?
C2_13 C3_13 H3A_13 111.7 . . ?
C4_13 C3_13 H3B_13 111.7 . . ?
C2_13 C3_13 H3B_13 111.7 . . ?
H3A_13 C3_13 H3B_13 109.5 . . ?
O1_13 C4_13 C3_13 105.1(13) . . ?
O1_13 C4_13 H4A_13 110.7 . . ?
C3_13 C4_13 H4A_13 110.7 . . ?
O1_13 C4_13 H4B_13 110.7 . . ?
C3_13 C4_13 H4B_13 110.7 . . ?
H4A_13 C4_13 H4B_13 108.8 . . ?
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
N1 C36 1.451(3) . ?
N1 C35 1.451(3) . ?
N1 C37 1.453(3) . ?
N2 C74 1.449(3) . ?
N2 C72 1.449(3) . ?
N2 C73 1.465(3) . ?
C1 C2 1.403(3) . ?
C1 C6 1.415(3) . ?
C1 B1 1.617(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.506(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.399(3) . ?
C8 C13 1.419(3) . ?
C8 B1 1.622(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.506(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.408(3) . ?
C15 C20 1.420(3) . ?
C15 B2 1.617(3) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.507(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.403(3) . ?
C22 C27 1.415(3) . ?
C22 B2 1.624(3) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.511(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.486(2) . ?
C29 B2 1.628(3) . ?
C29 B1 1.636(3) . ?
C29 H29 1.0000 . ?
C30 C31 1.407(3) . ?
C30 C35 1.417(3) . ?
C31 C32 1.385(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(3) . ?
C34 H34 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
B3 C45' 1.545(14) . ?
B3 C38 1.605(5) . ?
B3 C66 1.629(3) . ?
B3 C45 1.637(4) . ?
B3 C38' 1.728(12) . ?
B3 B4 1.970(3) . ?
B3 H7 1.348(17) . ?
C38 C39 1.374(7) . ?
C38 C43 1.437(7) . ?
C39 C40 1.406(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.357(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.393(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.500(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C38' C39' 1.404(15) . ?
C38' C43' 1.464(16) . ?
C39' C40' 1.410(13) . ?
C39' H39' 0.9500 . ?
C40' C41' 1.378(13) . ?
C40' H40' 0.9500 . ?
C41' C42' 1.415(14) . ?
C41' H41' 0.9500 . ?
C42' C43' 1.430(15) . ?
C42' H42' 0.9500 . ?
C43' C44' 1.447(13) . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45 C46 1.404(5) . ?
C45 C50 1.420(5) . ?
C46 C47 1.389(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.372(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.383(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.396(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.505(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C45' C46' 1.370(19) . ?
C45' C50' 1.375(17) . ?
C46' C47' 1.366(14) . ?
C46' H46' 0.9500 . ?
C47' C48' 1.361(15) . ?
C47' H47' 0.9500 . ?
C48' C49' 1.358(17) . ?
C48' H48' 0.9500 . ?
C49' C50' 1.398(14) . ?
C49' H49' 0.9500 . ?
C50' C51' 1.494(14) . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
C52 C53 1.402(3) . ?
C52 C57 1.414(3) . ?
C52 B4 1.618(3) . ?
C53 C54 1.385(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.394(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.506(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.404(3) . ?
C59 C64 1.416(3) . ?
C59 B4 1.625(3) . ?
C60 C61 1.385(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.379(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.384(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.400(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.506(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.485(3) . ?
C66 B4 1.624(3) . ?
C66 H66 1.0000 . ?
C67 C68 1.405(3) . ?
C67 C72 1.416(3) . ?
C68 C69 1.385(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.385(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.380(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.398(3) . ?
C71 H71 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
B1 B2 1.963(3) . ?
B1 H6 1.342(16) . ?
B2 H6 1.338(16) . ?
B4 H7 1.343(17) . ?
Li1 O1_8 1.903(4) . ?
Li1 O1_9 1.911(7) . ?
Li1 O1_10 1.911(9) . ?
Li1 O1_11 1.926(4) . ?
Li1 O1_12 1.931(5) . ?
Li1 O1_13 1.977(13) . ?
Li2 O1_2 1.834(16) . ?
Li2 O1_6 1.905(11) . ?
Li2 O1_7 1.911(8) . ?
Li2 O1_5 1.927(5) . ?
Li2 O1_3 1.937(5) . ?
Li2 O1_1 1.943(5) . ?
Li2 O1_4 1.949(13) . ?
Li2 C4_4 2.773(17) . ?
O1_1 C1_1 1.440(4) . ?
O1_1 C4_1 1.473(5) . ?
C1_1 C2_1 1.519(5) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 C3_1 1.523(4) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.503(5) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
O1_2 C1_2 1.418(13) . ?
O1_2 C4_2 1.443(13) . ?
C1_2 C2_2 1.500(13) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 C3_2 1.505(14) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.514(14) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
O1_3 C1_3 1.417(5) . ?
O1_3 C4_3 1.465(5) . ?
C1_3 C2_3 1.514(7) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 C3_3 1.433(8) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.515(5) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
O1_4 C4_4 1.444(12) . ?
O1_4 C1_4 1.446(12) . ?
C1_4 C2_4 1.507(13) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C2_4 C3_4 1.489(12) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.496(12) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
O1_5 C4_5 1.442(3) . ?
O1_5 C1_5 1.459(3) . ?
C1_5 C2_5 1.506(3) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C2_5 C3_5 1.521(4) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C4_5 1.505(4) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
O1_6 C1_6 1.436(11) . ?
O1_6 C4_6 1.453(11) . ?
C1_6 C2_6 1.494(11) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C2_6 C3_6 1.499(11) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 C4_6 1.492(12) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 H4A_6 0.9900 . ?
C4_6 H4B_6 0.9900 . ?
O1_7 C1_7 1.447(9) . ?
O1_7 C4_7 1.452(9) . ?
C1_7 C2_7 1.482(11) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C2_7 C3_7 1.488(11) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C3_7 C4_7 1.491(9) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3B_7 0.9900 . ?
C4_7 H4A_7 0.9900 . ?
C4_7 H4B_7 0.9900 . ?
O1_8 C4_8 1.431(2) . ?
O1_8 C1_8 1.445(3) . ?
C1_8 C2_8 1.513(4) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1B_8 0.9900 . ?
C2_8 C3_8 1.495(4) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C3_8 C4_8 1.499(3) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
C4_8 H4A_8 0.9900 . ?
C4_8 H4B_8 0.9900 . ?
O1_9 C4_9 1.432(9) . ?
O1_9 C1_9 1.450(9) . ?
C1_9 OC2_9 1.501(9) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1B_9 0.9900 . ?
OC2_9 C3_9 1.510(9) . ?
OC2_9 HC2A_9 0.9900 . ?
OC2_9 HC2B_9 0.9900 . ?
C3_9 C4_9 1.512(9) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3B_9 0.9900 . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4B_9 0.9900 . ?
O1_10 C4_10 1.441(11) . ?
O1_10 C1_10 1.459(11) . ?
C1_10 C2_10 1.503(11) . ?
C1_10 H1A_10 0.9900 . ?
C1_10 H1B_10 0.9900 . ?
C2_10 C3_10 1.512(11) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2B_10 0.9900 . ?
C3_10 C4_10 1.499(12) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3B_10 0.9900 . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4B_10 0.9900 . ?
O1_11 C1_11 1.444(2) . ?
O1_11 C4_11 1.447(2) . ?
C1_11 C2_11 1.504(3) . ?
C1_11 H1A_11 0.9900 . ?
C1_11 H1B_11 0.9900 . ?
C2_11 C3_11 1.519(3) . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2B_11 0.9900 . ?
C3_11 C4_11 1.511(3) . ?
C3_11 H3A_11 0.9900 . ?
C3_11 H3B_11 0.9900 . ?
C4_11 H4A_11 0.9900 . ?
C4_11 H4B_11 0.9900 . ?
O1_12 C4_12 1.437(4) . ?
O1_12 C1_12 1.442(4) . ?
C1_12 C2_12 1.508(5) . ?
C1_12 H1A_12 0.9900 . ?
C1_12 H1B_12 0.9900 . ?
C2_12 C3_12 1.497(6) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2B_12 0.9900 . ?
C3_12 C4_12 1.480(7) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4B_12 0.9900 . ?
O1_13 C4_13 1.443(12) . ?
O1_13 C1_13 1.443(13) . ?
C1_13 C2_13 1.508(13) . ?
C1_13 H1A_13 0.9900 . ?
C1_13 H1B_13 0.9900 . ?
C2_13 C3_13 1.501(13) . ?
C2_13 H2A_13 0.9900 . ?
C2_13 H2B_13 0.9900 . ?
C3_13 C4_13 1.491(14) . ?
C3_13 H3A_13 0.9900 . ?
C3_13 H3B_13 0.9900 . ?
C4_13 H4A_13 0.9900 . ?
C4_13 H4B_13 0.9900 . ?
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
C6 C1 C2 C3 1.0(3) . . . . ?
B1 C1 C2 C3 -178.50(17) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C4 C5 C6 C7 -179.62(18) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
B1 C1 C6 C5 179.73(17) . . . . ?
C2 C1 C6 C7 178.67(17) . . . . ?
B1 C1 C6 C7 -1.8(3) . . . . ?
C13 C8 C9 C10 2.5(3) . . . . ?
B1 C8 C9 C10 -171.56(18) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C10 C11 C12 C13 1.3(3) . . . . ?
C11 C12 C13 C8 0.5(3) . . . . ?
C11 C12 C13 C14 179.81(19) . . . . ?
C9 C8 C13 C12 -2.3(3) . . . . ?
B1 C8 C13 C12 171.50(17) . . . . ?
C9 C8 C13 C14 178.42(17) . . . . ?
B1 C8 C13 C14 -7.8(3) . . . . ?
C20 C15 C16 C17 1.1(3) . . . . ?
B2 C15 C16 C17 -171.07(18) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C15 1.4(3) . . . . ?
C18 C19 C20 C21 179.80(19) . . . . ?
C16 C15 C20 C19 -1.9(3) . . . . ?
B2 C15 C20 C19 170.09(17) . . . . ?
C16 C15 C20 C21 179.78(17) . . . . ?
B2 C15 C20 C21 -8.2(3) . . . . ?
C27 C22 C23 C24 1.2(3) . . . . ?
B2 C22 C23 C24 -177.54(18) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C23 C24 C25 C26 -1.7(3) . . . . ?
C24 C25 C26 C27 0.7(3) . . . . ?
C25 C26 C27 C22 1.2(3) . . . . ?
C25 C26 C27 C28 -178.7(2) . . . . ?
C23 C22 C27 C26 -2.1(3) . . . . ?
B2 C22 C27 C26 176.64(18) . . . . ?
C23 C22 C27 C28 177.86(18) . . . . ?
B2 C22 C27 C28 -3.4(3) . . . . ?
B2 C29 C30 C31 -49.8(3) . . . . ?
B1 C29 C30 C31 43.4(2) . . . . ?
B2 C29 C30 C35 134.48(19) . . . . ?
B1 C29 C30 C35 -132.24(19) . . . . ?
C35 C30 C31 C32 3.3(3) . . . . ?
C29 C30 C31 C32 -172.54(18) . . . . ?
C30 C31 C32 C33 -1.8(3) . . . . ?
C31 C32 C33 C34 -0.7(3) . . . . ?
C32 C33 C34 C35 1.6(4) . . . . ?
C33 C34 C35 C30 0.1(4) . . . . ?
C33 C34 C35 N1 178.8(2) . . . . ?
C31 C30 C35 C34 -2.4(3) . . . . ?
C29 C30 C35 C34 173.54(19) . . . . ?
C31 C30 C35 N1 178.83(17) . . . . ?
C29 C30 C35 N1 -5.2(3) . . . . ?
C36 N1 C35 C34 -71.1(3) . . . . ?
C37 N1 C35 C34 55.0(3) . . . . ?
C36 N1 C35 C30 107.7(2) . . . . ?
C37 N1 C35 C30 -126.3(2) . . . . ?
C66 B3 C38 C39 36.4(8) . . . . ?
C45 B3 C38 C39 -106.3(7) . . . . ?
B4 B3 C38 C39 100.7(6) . . . . ?
C66 B3 C38 C43 -146.7(5) . . . . ?
C45 B3 C38 C43 70.5(6) . . . . ?
B4 B3 C38 C43 -82.4(7) . . . . ?
C43 C38 C39 C40 2.7(10) . . . . ?
B3 C38 C39 C40 179.7(6) . . . . ?
C38 C39 C40 C41 0.9(9) . . . . ?
C39 C40 C41 C42 -2.7(8) . . . . ?
C40 C41 C42 C43 0.8(7) . . . . ?
C41 C42 C43 C38 2.9(6) . . . . ?
C41 C42 C43 C44 -175.3(3) . . . . ?
C39 C38 C43 C42 -4.6(8) . . . . ?
B3 C38 C43 C42 178.5(4) . . . . ?
C39 C38 C43 C44 173.6(5) . . . . ?
B3 C38 C43 C44 -3.4(8) . . . . ?
C45' B3 C38' C39' 84(2) . . . . ?
C66 B3 C38' C39' -126.3(17) . . . . ?
B4 B3 C38' C39' -66(2) . . . . ?
C45' B3 C38' C43' -87(2) . . . . ?
C66 B3 C38' C43' 63(2) . . . . ?
B4 B3 C38' C43' 123.2(17) . . . . ?
C43' C38' C39' C40' -4(3) . . . . ?
B3 C38' C39' C40' -175.6(14) . . . . ?
C38' C39' C40' C41' 4(2) . . . . ?
C39' C40' C41' C42' -4(2) . . . . ?
C40' C41' C42' C43' 4(2) . . . . ?
C41' C42' C43' C44' 174.2(16) . . . . ?
C41' C42' C43' C38' -3(3) . . . . ?
C39' C38' C43' C42' 3(3) . . . . ?
B3 C38' C43' C42' 175.7(18) . . . . ?
C39' C38' C43' C44' -173.9(18) . . . . ?
B3 C38' C43' C44' -2(3) . . . . ?
C38 B3 C45 C46 -104.0(4) . . . . ?
C66 B3 C45 C46 110.7(4) . . . . ?
B4 B3 C45 C46 51.2(4) . . . . ?
C38 B3 C45 C50 68.0(4) . . . . ?
C66 B3 C45 C50 -77.3(4) . . . . ?
B4 B3 C45 C50 -136.8(3) . . . . ?
C50 C45 C46 C47 -4.5(5) . . . . ?
B3 C45 C46 C47 168.1(3) . . . . ?
C45 C46 C47 C48 1.4(6) . . . . ?
C46 C47 C48 C49 2.6(6) . . . . ?
C47 C48 C49 C50 -3.1(6) . . . . ?
C48 C49 C50 C45 -0.3(6) . . . . ?
C48 C49 C50 C51 -179.5(3) . . . . ?
C46 C45 C50 C49 3.9(5) . . . . ?
B3 C45 C50 C49 -168.7(4) . . . . ?
C46 C45 C50 C51 -176.9(3) . . . . ?
B3 C45 C50 C51 10.5(5) . . . . ?
C66 B3 C45' C46' -44.1(15) . . . . ?
C38' B3 C45' C46' 105.8(13) . . . . ?
B4 B3 C45' C46' -108.5(12) . . . . ?
C66 B3 C45' C50' 140.1(13) . . . . ?
C38' B3 C45' C50' -70.0(17) . . . . ?
B4 B3 C45' C50' 75.7(17) . . . . ?
C50' C45' C46' C47' -1(2) . . . . ?
B3 C45' C46' C47' -176.5(15) . . . . ?
C45' C46' C47' C48' 1(3) . . . . ?
C46' C47' C48' C49' -1(4) . . . . ?
C47' C48' C49' C50' 0(4) . . . . ?
C46' C45' C50' C49' 0(2) . . . . ?
B3 C45' C50' C49' 174.8(15) . . . . ?
C46' C45' C50' C51' 176.4(18) . . . . ?
B3 C45' C50' C51' -8(2) . . . . ?
C48' C49' C50' C45' 1(3) . . . . ?
C48' C49' C50' C51' -176(2) . . . . ?
C57 C52 C53 C54 -1.3(3) . . . . ?
B4 C52 C53 C54 178.0(2) . . . . ?
C52 C53 C54 C55 0.2(4) . . . . ?
C53 C54 C55 C56 0.9(4) . . . . ?
C54 C55 C56 C57 -0.7(4) . . . . ?
C55 C56 C57 C52 -0.4(3) . . . . ?
C55 C56 C57 C58 178.9(2) . . . . ?
C53 C52 C57 C56 1.4(3) . . . . ?
B4 C52 C57 C56 -177.94(19) . . . . ?
C53 C52 C57 C58 -177.91(19) . . . . ?
B4 C52 C57 C58 2.7(3) . . . . ?
C64 C59 C60 C61 -0.7(3) . . . . ?
B4 C59 C60 C61 175.12(19) . . . . ?
C59 C60 C61 C62 0.9(3) . . . . ?
C60 C61 C62 C63 -0.1(3) . . . . ?
C61 C62 C63 C64 -0.7(3) . . . . ?
C62 C63 C64 C59 0.8(3) . . . . ?
C62 C63 C64 C65 -179.1(2) . . . . ?
C60 C59 C64 C63 -0.1(3) . . . . ?
B4 C59 C64 C63 -175.72(19) . . . . ?
C60 C59 C64 C65 179.77(19) . . . . ?
B4 C59 C64 C65 4.2(3) . . . . ?
C45' B3 C66 C67 124.8(9) . . . . ?
C38 B3 C66 C67 -7.8(4) . . . . ?
C45 B3 C66 C67 133.4(3) . . . . ?
C38' B3 C66 C67 -20.7(7) . . . . ?
B4 B3 C66 C67 -120.2(2) . . . . ?
C45' B3 C66 B4 -115.0(9) . . . . ?
C38 B3 C66 B4 112.3(3) . . . . ?
C45 B3 C66 B4 -106.4(2) . . . . ?
C38' B3 C66 B4 99.4(7) . . . . ?
B4 C66 C67 C68 -40.9(3) . . . . ?
B3 C66 C67 C68 53.0(3) . . . . ?
B4 C66 C67 C72 140.2(2) . . . . ?
B3 C66 C67 C72 -125.9(2) . . . . ?
C72 C67 C68 C69 0.5(3) . . . . ?
C66 C67 C68 C69 -178.44(19) . . . . ?
C67 C68 C69 C70 -0.4(3) . . . . ?
C68 C69 C70 C71 -0.1(3) . . . . ?
C69 C70 C71 C72 0.4(4) . . . . ?
C70 C71 C72 C67 -0.2(3) . . . . ?
C70 C71 C72 N2 179.7(2) . . . . ?
C68 C67 C72 C71 -0.2(3) . . . . ?
C66 C67 C72 C71 178.77(19) . . . . ?
C68 C67 C72 N2 179.87(18) . . . . ?
C66 C67 C72 N2 -1.1(3) . . . . ?
C74 N2 C72 C71 75.7(3) . . . . ?
C73 N2 C72 C71 -51.3(3) . . . . ?
C74 N2 C72 C67 -104.4(2) . . . . ?
C73 N2 C72 C67 128.6(2) . . . . ?
C2 C1 B1 C8 109.60(19) . . . . ?
C6 C1 B1 C8 -69.9(2) . . . . ?
C2 C1 B1 C29 -107.04(19) . . . . ?
C6 C1 B1 C29 73.5(2) . . . . ?
C2 C1 B1 B2 -45.4(2) . . . . ?
C6 C1 B1 B2 135.14(17) . . . . ?
C9 C8 B1 C1 114.62(18) . . . . ?
C13 C8 B1 C1 -59.0(2) . . . . ?
C9 C8 B1 C29 -29.2(2) . . . . ?
C13 C8 B1 C29 157.27(16) . . . . ?
C9 C8 B1 B2 -90.1(2) . . . . ?
C13 C8 B1 B2 96.4(2) . . . . ?
C30 C29 B1 C1 -15.2(2) . . . . ?
B2 C29 B1 C1 109.36(17) . . . . ?
C30 C29 B1 C8 126.81(18) . . . . ?
B2 C29 B1 C8 -108.61(17) . . . . ?
C30 C29 B1 B2 -124.58(19) . . . . ?
C16 C15 B2 C22 106.24(19) . . . . ?
C20 C15 B2 C22 -65.4(2) . . . . ?
C16 C15 B2 C29 -34.8(3) . . . . ?
C20 C15 B2 C29 153.51(17) . . . . ?
C16 C15 B2 B1 -101.0(2) . . . . ?
C20 C15 B2 B1 87.4(2) . . . . ?
C23 C22 B2 C15 109.43(19) . . . . ?
C27 C22 B2 C15 -69.2(2) . . . . ?
C23 C22 B2 C29 -105.10(19) . . . . ?
C27 C22 B2 C29 76.3(2) . . . . ?
C23 C22 B2 B1 -46.3(2) . . . . ?
C27 C22 B2 B1 135.08(17) . . . . ?
C30 C29 B2 C15 4.5(3) . . . . ?
B1 C29 B2 C15 -112.68(18) . . . . ?
C30 C29 B2 C22 -136.39(18) . . . . ?
B1 C29 B2 C22 106.39(16) . . . . ?
C30 C29 B2 B1 117.2(2) . . . . ?
C53 C52 B4 C66 104.4(2) . . . . ?
C57 C52 B4 C66 -76.3(2) . . . . ?
C53 C52 B4 C59 -113.3(2) . . . . ?
C57 C52 B4 C59 66.0(2) . . . . ?
C53 C52 B4 B3 41.9(3) . . . . ?
C57 C52 B4 B3 -138.73(18) . . . . ?
C67 C66 B4 C52 12.0(3) . . . . ?
B3 C66 B4 C52 -109.63(19) . . . . ?
C67 C66 B4 C59 -129.42(19) . . . . ?
B3 C66 B4 C59 108.92(18) . . . . ?
C67 C66 B4 B3 121.7(2) . . . . ?
C60 C59 B4 C52 -114.4(2) . . . . ?
C64 C59 B4 C52 61.1(2) . . . . ?
C60 C59 B4 C66 29.6(3) . . . . ?
C64 C59 B4 C66 -154.99(18) . . . . ?
C60 C59 B4 B3 89.7(2) . . . . ?
C64 C59 B4 B3 -94.8(2) . . . . ?
C4_1 O1_1 C1_1 C2_1 21.6(5) . . . . ?
Li2 O1_1 C1_1 C2_1 -169.6(4) . . . . ?
O1_1 C1_1 C2_1 C3_1 4.2(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 -27.5(5) . . . . ?
C1_1 O1_1 C4_1 C3_1 -39.2(5) . . . . ?
Li2 O1_1 C4_1 C3_1 150.9(4) . . . . ?
C2_1 C3_1 C4_1 O1_1 40.9(5) . . . . ?
O1_7 Li2 O1_2 C1_2 69(3) . . . . ?
O1_5 Li2 O1_2 C1_2 -170(2) . . . . ?
O1_4 Li2 O1_2 C1_2 -50(3) . . . . ?
C4_4 Li2 O1_2 C1_2 -71(2) . . . . ?
O1_7 Li2 O1_2 C4_2 -76(2) . . . . ?
O1_5 Li2 O1_2 C4_2 45(2) . . . . ?
O1_4 Li2 O1_2 C4_2 165.2(18) . . . . ?
C4_4 Li2 O1_2 C4_2 144(2) . . . . ?
C4_2 O1_2 C1_2 C2_2 -4(3) . . . . ?
Li2 O1_2 C1_2 C2_2 -150(2) . . . . ?
O1_2 C1_2 C2_2 C3_2 -19(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 34(3) . . . . ?
C1_2 O1_2 C4_2 C3_2 25(3) . . . . ?
Li2 O1_2 C4_2 C3_2 173(2) . . . . ?
C2_2 C3_2 C4_2 O1_2 -36(3) . . . . ?
C4_3 O1_3 C1_3 C2_3 3.7(7) . . . . ?
Li2 O1_3 C1_3 C2_3 160.7(5) . . . . ?
O1_3 C1_3 C2_3 C3_3 -24.9(8) . . . . ?
C1_3 C2_3 C3_3 C4_3 34.4(7) . . . . ?
C1_3 O1_3 C4_3 C3_3 17.6(6) . . . . ?
Li2 O1_3 C4_3 C3_3 -140.1(4) . . . . ?
C2_3 C3_3 C4_3 O1_3 -32.7(6) . . . . ?
C4_4 O1_4 C1_4 C2_4 -5(2) . . . . ?
Li2 O1_4 C1_4 C2_4 -132.9(13) . . . . ?
O1_4 C1_4 C2_4 C3_4 0(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 5(3) . . . . ?
C1_4 O1_4 C4_4 C3_4 8(3) . . . . ?
Li2 O1_4 C4_4 C3_4 142.9(17) . . . . ?
C1_4 O1_4 C4_4 Li2 -134.5(18) . . . . ?
C2_4 C3_4 C4_4 O1_4 -9(3) . . . . ?
C2_4 C3_4 C4_4 Li2 28(3) . . . . ?
C4_5 O1_5 C1_5 C2_5 0.8(3) . . . . ?
Li2 O1_5 C1_5 C2_5 -153.4(2) . . . . ?
O1_5 C1_5 C2_5 C3_5 23.1(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 -37.1(2) . . . . ?
C1_5 O1_5 C4_5 C3_5 -24.7(3) . . . . ?
Li2 O1_5 C4_5 C3_5 129.5(2) . . . . ?
C2_5 C3_5 C4_5 O1_5 38.1(3) . . . . ?
C4_6 O1_6 C1_6 C2_6 -33(2) . . . . ?
Li2 O1_6 C1_6 C2_6 136.3(17) . . . . ?
O1_6 C1_6 C2_6 C3_6 21(2) . . . . ?
C1_6 C2_6 C3_6 C4_6 -1(2) . . . . ?
C1_6 O1_6 C4_6 C3_6 32(2) . . . . ?
Li2 O1_6 C4_6 C3_6 -136.3(14) . . . . ?
C2_6 C3_6 C4_6 O1_6 -18(2) . . . . ?
C4_7 O1_7 C1_7 C2_7 -7.3(18) . . . . ?
Li2 O1_7 C1_7 C2_7 148.0(14) . . . . ?
O1_7 C1_7 C2_7 C3_7 25.0(18) . . . . ?
C1_7 C2_7 C3_7 C4_7 -33.0(17) . . . . ?
C1_7 O1_7 C4_7 C3_7 -13.3(17) . . . . ?
Li2 O1_7 C4_7 C3_7 -168.8(9) . . . . ?
C2_7 C3_7 C4_7 O1_7 28.6(16) . . . . ?
C4_8 O1_8 C1_8 C2_8 -3.3(3) . . . . ?
Li1 O1_8 C1_8 C2_8 166.0(2) . . . . ?
O1_8 C1_8 C2_8 C3_8 -17.6(3) . . . . ?
C1_8 C2_8 C3_8 C4_8 30.5(3) . . . . ?
C1_8 O1_8 C4_8 C3_8 23.0(3) . . . . ?
Li1 O1_8 C4_8 C3_8 -147.0(2) . . . . ?
C2_8 C3_8 C4_8 O1_8 -33.3(3) . . . . ?
C4_9 O1_9 C1_9 OC2_9 -22.7(15) . . . . ?
Li1 O1_9 C1_9 OC2_9 143.5(7) . . . . ?
O1_9 C1_9 OC2_9 C3_9 33.8(12) . . . . ?
C1_9 OC2_9 C3_9 C4_9 -32.8(12) . . . . ?
C1_9 O1_9 C4_9 C3_9 1.6(15) . . . . ?
Li1 O1_9 C4_9 C3_9 -163.8(8) . . . . ?
OC2_9 C3_9 C4_9 O1_9 19.9(13) . . . . ?
C4_10 O1_10 C1_10 C2_10 1.0(16) . . . . ?
Li1 O1_10 C1_10 C2_10 173.0(8) . . . . ?
O1_10 C1_10 C2_10 C3_10 -22.8(16) . . . . ?
C1_10 C2_10 C3_10 C4_10 34.8(15) . . . . ?
C1_10 O1_10 C4_10 C3_10 21.6(16) . . . . ?
Li1 O1_10 C4_10 C3_10 -149.3(9) . . . . ?
C2_10 C3_10 C4_10 O1_10 -35.1(15) . . . . ?
C4_11 O1_11 C1_11 C2_11 -8.1(2) . . . . ?
Li1 O1_11 C1_11 C2_11 -171.0(2) . . . . ?
O1_11 C1_11 C2_11 C3_11 29.4(2) . . . . ?
C1_11 C2_11 C3_11 C4_11 -38.4(2) . . . . ?
C1_11 O1_11 C4_11 C3_11 -16.7(2) . . . . ?
Li1 O1_11 C4_11 C3_11 145.2(2) . . . . ?
C2_11 C3_11 C4_11 O1_11 34.2(2) . . . . ?
C4_12 O1_12 C1_12 C2_12 28.0(5) . . . . ?
Li1 O1_12 C1_12 C2_12 -171.5(3) . . . . ?
O1_12 C1_12 C2_12 C3_12 -34.1(6) . . . . ?
C1_12 C2_12 C3_12 C4_12 28.7(7) . . . . ?
C1_12 O1_12 C4_12 C3_12 -9.4(6) . . . . ?
Li1 O1_12 C4_12 C3_12 -170.0(5) . . . . ?
C2_12 C3_12 C4_12 O1_12 -13.0(8) . . . . ?
C4_13 O1_13 C1_13 C2_13 8(3) . . . . ?
Li1 O1_13 C1_13 C2_13 -147.8(16) . . . . ?
O1_13 C1_13 C2_13 C3_13 18(3) . . . . ?
C1_13 C2_13 C3_13 C4_13 -36(3) . . . . ?
C1_13 O1_13 C4_13 C3_13 -31(3) . . . . ?
Li1 O1_13 C4_13 C3_13 118(2) . . . . ?
C2_13 C3_13 C4_13 O1_13 41(3) . . . . ?
