# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_dydadli1
_database_code_depnum_ccdc_archive 'CCDC 1476447'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68.50 H112.50 Dy Li N4 O6'
_chemical_formula_weight         1257.56

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'
Li Li -0.0003 0.0001 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   17.9746(9)
_cell_length_b                   15.7488(8)
_cell_length_c                   26.9666(14)
_cell_angle_alpha                90
_cell_angle_beta                 107.7100(10)
_cell_angle_gamma                90
_cell_volume                     7271.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      30.88

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             2674
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.074
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78191
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.379
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             15758
_reflns_number_gt                13524
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-2014/7
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+8.0475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15758
_refine_ls_number_parameters     839
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Dy1 Dy 0.28216(2) 0.72120(2) 0.29341(2) 0.01500(3) Uani 1 1 d . . . . .
N1 N 0.15959(10) 0.76705(11) 0.27637(7) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.25137(10) 0.65217(11) 0.35773(7) 0.0150(4) Uani 1 1 d . . . . .
N3 N 0.32369(10) 0.68982(12) 0.22529(7) 0.0174(4) Uani 1 1 d . . . . .
N4 N 0.38793(11) 0.80410(12) 0.31531(7) 0.0175(4) Uani 1 1 d . . . . .
C1 C 0.13213(12) 0.68896(14) 0.28866(8) 0.0169(4) Uani 1 1 d . . . . .
H1A H 0.1048 0.6567 0.2563 0.020 Uiso 1 1 calc R U . . .
C2 C 0.17504(12) 0.63559(13) 0.32632(8) 0.0156(4) Uani 1 1 d . . . . .
H2A H 0.1701 0.5757 0.3135 0.019 Uiso 1 1 calc R U . . .
C3 C 0.10502(12) 0.83035(14) 0.25375(8) 0.0177(4) Uani 1 1 d . . . . .
C4 C 0.10872(13) 0.87000(15) 0.20743(9) 0.0218(5) Uani 1 1 d . . . . .
C5 C 0.05681(14) 0.93533(16) 0.18573(10) 0.0270(5) Uani 1 1 d . . . . .
H5A H 0.0597 0.9621 0.1548 0.032 Uiso 1 1 calc R U . . .
C6 C 0.00138(14) 0.96195(16) 0.20808(10) 0.0287(6) Uani 1 1 d . . . . .
H6A H -0.0336 1.0065 0.1927 0.034 Uiso 1 1 calc R U . . .
C7 C -0.00284(14) 0.92331(16) 0.25300(10) 0.0259(5) Uani 1 1 d . . . . .
H7A H -0.0415 0.9413 0.2681 0.031 Uiso 1 1 calc R U . . .
C8 C 0.04837(13) 0.85834(14) 0.27680(9) 0.0215(5) Uani 1 1 d . . . . .
C9 C 0.16962(14) 0.84350(16) 0.18215(9) 0.0258(5) Uani 1 1 d . . . . .
H9A H 0.1858 0.7843 0.1941 0.031 Uiso 1 1 calc R U . . .
C10 C 0.24213(16) 0.89901(19) 0.20091(12) 0.0361(6) Uani 1 1 d D . . . .
H10A H 0.2632(19) 0.898(2) 0.2396(9) 0.054 Uiso 1 1 d D U . . .
H10B H 0.2284(19) 0.9544(11) 0.1894(13) 0.054 Uiso 1 1 d D U . . .
H10C H 0.2836(15) 0.878(2) 0.1876(12) 0.054 Uiso 1 1 d D U . . .
C11 C 0.13983(19) 0.8415(2) 0.12253(10) 0.0443(7) Uani 1 1 d . . . . .
H11A H 0.0912 0.8088 0.1111 0.066 Uiso 1 1 calc R U . . .
H11B H 0.1791 0.8147 0.1092 0.066 Uiso 1 1 calc R U . . .
H11C H 0.1302 0.8996 0.1091 0.066 Uiso 1 1 calc R U . . .
C12 C 0.04410(14) 0.82256(16) 0.32814(9) 0.0265(5) Uani 1 1 d . . . . .
H12A H 0.0885 0.7819 0.3412 0.032 Uiso 1 1 calc R U . . .
C13 C 0.05360(17) 0.89160(18) 0.36908(10) 0.0341(6) Uani 1 1 d . . . . .
H13A H 0.1013 0.9240 0.3720 0.051 Uiso 1 1 calc R U . . .
H13B H 0.0572 0.8655 0.4027 0.051 Uiso 1 1 calc R U . . .
H13C H 0.0084 0.9297 0.3589 0.051 Uiso 1 1 calc R U . . .
C14 C -0.03115(18) 0.7734(2) 0.32137(13) 0.0444(7) Uani 1 1 d . . . . .
H14A H -0.0356 0.7282 0.2957 0.067 Uiso 1 1 calc R U . . .
H14B H -0.0758 0.8119 0.3093 0.067 Uiso 1 1 calc R U . . .
H14C H -0.0305 0.7483 0.3548 0.067 Uiso 1 1 calc R U . . .
C15 C 0.27812(12) 0.61240(13) 0.40625(8) 0.0156(4) Uani 1 1 d . . . . .
C16 C 0.35425(13) 0.57715(15) 0.42153(8) 0.0197(5) Uani 1 1 d . . . . .
C17 C 0.38183(13) 0.53592(16) 0.46901(9) 0.0251(5) Uani 1 1 d . . . . .
H17A H 0.4328 0.5121 0.4789 0.030 Uiso 1 1 calc R U . . .
C18 C 0.33684(14) 0.52861(17) 0.50230(9) 0.0273(5) Uani 1 1 d . . . . .
H18A H 0.3558 0.4983 0.5341 0.033 Uiso 1 1 calc R U . . .
C19 C 0.26446(13) 0.56571(15) 0.48863(9) 0.0228(5) Uani 1 1 d . . . . .
H19A H 0.2340 0.5616 0.5118 0.027 Uiso 1 1 calc R U . . .
C20 C 0.23424(12) 0.60927(14) 0.44181(8) 0.0188(5) Uani 1 1 d . . . . .
C21 C 0.4036(2) 0.5851(2) 0.38383(15) 0.0219(6) Uani 0.741(3) 1 d D . P A 1
H21 H 0.3980 0.6437 0.3690 0.026 Uiso 0.741(3) 1 calc R U P A 1
C22 C 0.48915(18) 0.5650(3) 0.40795(14) 0.0349(8) Uani 0.741(3) 1 d D . P A 1
H22A H 0.4948 0.5070 0.4217 0.052 Uiso 0.741(3) 1 calc R U P A 1
H22B H 0.5121 0.6050 0.4363 0.052 Uiso 0.741(3) 1 calc R U P A 1
H22C H 0.5161 0.5701 0.3815 0.052 Uiso 0.741(3) 1 calc R U P A 1
C23 C 0.3712(2) 0.5184(2) 0.33801(13) 0.0295(7) Uani 0.741(3) 1 d D . P A 1
H23A H 0.3151 0.5275 0.3218 0.044 Uiso 0.741(3) 1 calc R U P A 1
H23B H 0.3802 0.4606 0.3521 0.044 Uiso 0.741(3) 1 calc R U P A 1
H23C H 0.3984 0.5260 0.3119 0.044 Uiso 0.741(3) 1 calc R U P A 1
C21' C 0.4062(7) 0.5733(8) 0.3891(5) 0.0219(6) Uani 0.259(3) 1 d . . P A 2
H21' H 0.3792 0.6046 0.3563 0.026 Uiso 0.259(3) 1 calc R U P A 2
C22' C 0.4846(4) 0.6277(7) 0.4183(4) 0.0349(8) Uani 0.259(3) 1 d D . P A 2
H22D H 0.4699 0.6861 0.4239 0.052 Uiso 0.259(3) 1 calc R U P A 2
H22E H 0.5195 0.6283 0.3966 0.052 Uiso 0.259(3) 1 calc R U P A 2
H22F H 0.5114 0.6014 0.4519 0.052 Uiso 0.259(3) 1 calc R U P A 2
C23' C 0.4310(6) 0.4975(5) 0.3743(4) 0.0295(7) Uani 0.259(3) 1 d D . P A 2
H23D H 0.3858 0.4656 0.3528 0.044 Uiso 0.259(3) 1 calc R U P A 2
H23E H 0.4576 0.4642 0.4054 0.044 Uiso 0.259(3) 1 calc R U P A 2
H23F H 0.4672 0.5086 0.3543 0.044 Uiso 0.259(3) 1 calc R U P A 2
C24 C 0.15745(13) 0.65618(16) 0.43289(9) 0.0237(5) Uani 1 1 d . . . . .
H24A H 0.1471 0.6891 0.3998 0.028 Uiso 1 1 calc R U . . .
C25 C 0.08888(15) 0.5966(2) 0.42738(12) 0.0376(7) Uani 1 1 d . . . . .
H25A H 0.0824 0.5598 0.3971 0.056 Uiso 1 1 calc R U . . .
H25B H 0.0412 0.6299 0.4228 0.056 Uiso 1 1 calc R U . . .
H25C H 0.0988 0.5616 0.4588 0.056 Uiso 1 1 calc R U . . .
C26 C 0.16256(17) 0.71963(18) 0.47711(11) 0.0351(6) Uani 1 1 d . . . . .
H26A H 0.2073 0.7574 0.4811 0.053 Uiso 1 1 calc R U . . .
H26B H 0.1691 0.6886 0.5097 0.053 Uiso 1 1 calc R U . . .
H26C H 0.1145 0.7533 0.4688 0.053 Uiso 1 1 calc R U . . .
C27 C 0.40182(12) 0.69036(14) 0.25660(8) 0.0162(4) Uani 1 1 d . . . . .
H27A H 0.4218 0.6312 0.2651 0.019 Uiso 1 1 calc R U . . .
C28 C 0.43165(12) 0.74330(14) 0.29801(8) 0.0167(4) Uani 1 1 d . . . . .
H28A H 0.4669 0.7115 0.3281 0.020 Uiso 1 1 calc R U . . .
C29 C 0.30847(12) 0.66276(14) 0.17372(8) 0.0179(4) Uani 1 1 d . . . . .
C30 C 0.24738(14) 0.60392(16) 0.15275(9) 0.0250(5) Uani 1 1 d . . . . .
C31 C 0.23248(16) 0.57582(18) 0.10189(9) 0.0312(6) Uani 1 1 d . . . . .
H31A H 0.1912 0.5367 0.0880 0.037 Uiso 1 1 calc R U . . .
C32 C 0.27663(16) 0.60368(17) 0.07097(9) 0.0310(6) Uani 1 1 d . . . . .
H32A H 0.2671 0.5824 0.0366 0.037 Uiso 1 1 calc R U . . .
C33 C 0.33419(15) 0.66236(16) 0.09078(9) 0.0261(5) Uani 1 1 d . . . . .
H33A H 0.3641 0.6820 0.0695 0.031 Uiso 1 1 calc R U . . .
C34 C 0.35040(14) 0.69414(15) 0.14106(9) 0.0210(5) Uani 1 1 d . . . . .
C35 C 0.19709(16) 0.5701(2) 0.18440(10) 0.0378(7) Uani 1 1 d . . . . .
H35A H 0.2167 0.5939 0.2204 0.045 Uiso 1 1 calc R U . . .
C36 C 0.11396(19) 0.5915(2) 0.16235(15) 0.0574(9) Uani 1 1 d . . . . .
H36A H 0.1084 0.6527 0.1557 0.086 Uiso 1 1 calc R U . . .
H36B H 0.0861 0.5754 0.1870 0.086 Uiso 1 1 calc R U . . .
H36C H 0.0919 0.5606 0.1296 0.086 Uiso 1 1 calc R U . . .
C37 C 0.2018(2) 0.4699(3) 0.18782(17) 0.0732(11) Uani 1 1 d . U . . .
H37A H 0.1754 0.4498 0.2125 0.110 Uiso 1 1 calc R U . . .
H37B H 0.2567 0.4522 0.1997 0.110 Uiso 1 1 calc R U . . .
H37C H 0.1763 0.4456 0.1534 0.110 Uiso 1 1 calc R U . . .
C38 C 0.40989(15) 0.76549(15) 0.15736(9) 0.0250(5) Uani 1 1 d . . . . .
H38A H 0.4069 0.7885 0.1912 0.030 Uiso 1 1 calc R U . . .
C39 C 0.49354(16) 0.7344(2) 0.16583(12) 0.0393(7) Uani 1 1 d . . . . .
H39A H 0.5067 0.6915 0.1935 0.059 Uiso 1 1 calc R U . . .
H39B H 0.5297 0.7824 0.1759 0.059 Uiso 1 1 calc R U . . .
H39C H 0.4977 0.7094 0.1335 0.059 Uiso 1 1 calc R U . . .
C40 C 0.39103(17) 0.83837(17) 0.11771(10) 0.0327(6) Uani 1 1 d . . . . .
H40A H 0.3369 0.8567 0.1117 0.049 Uiso 1 1 calc R U . . .
H40B H 0.3978 0.8188 0.0848 0.049 Uiso 1 1 calc R U . . .
H40C H 0.4264 0.8861 0.1312 0.049 Uiso 1 1 calc R U . . .
C41 C 0.43071(13) 0.86832(14) 0.34776(8) 0.0189(5) Uani 1 1 d . . . . .
C42 C 0.41969(12) 0.88167(14) 0.39708(8) 0.0183(5) Uani 1 1 d . . . . .
C43 C 0.46240(13) 0.94481(15) 0.42962(9) 0.0229(5) Uani 1 1 d . . . . .
H43A H 0.4553 0.9537 0.4627 0.027 Uiso 1 1 calc R U . . .
C44 C 0.51515(15) 0.99490(16) 0.41453(10) 0.0283(6) Uani 1 1 d . . . . .
H44A H 0.5449 1.0368 0.4375 0.034 Uiso 1 1 calc R U . . .
C45 C 0.52412(16) 0.98355(16) 0.36625(10) 0.0312(6) Uani 1 1 d . . . . .
H45A H 0.5596 1.0189 0.3559 0.037 Uiso 1 1 calc R U . . .
C46 C 0.48265(15) 0.92154(15) 0.33186(10) 0.0270(5) Uani 1 1 d . . . . .
C47 C 0.36039(13) 0.82956(16) 0.41301(8) 0.0218(5) Uani 1 1 d . . . . .
H47A H 0.3591 0.7719 0.3972 0.026 Uiso 1 1 calc R U . . .
C48 C 0.27878(15) 0.86943(19) 0.38965(13) 0.0423(7) Uani 1 1 d . . . . .
H48A H 0.2395 0.8335 0.3978 0.064 Uiso 1 1 calc R U . . .
H48B H 0.2669 0.8740 0.3518 0.064 Uiso 1 1 calc R U . . .
H48C H 0.2780 0.9261 0.4045 0.064 Uiso 1 1 calc R U . . .
C49 C 0.3782(2) 0.8179(2) 0.47088(11) 0.0536(9) Uani 1 1 d . . . . .
H49A H 0.4301 0.7926 0.4852 0.080 Uiso 1 1 calc R U . . .
H49B H 0.3390 0.7803 0.4778 0.080 Uiso 1 1 calc R U . . .
H49C H 0.3770 0.8731 0.4873 0.080 Uiso 1 1 calc R U . . .
C50 C 0.48821(18) 0.91848(17) 0.27700(10) 0.0378(6) Uani 1 1 d . . . . .
H50A H 0.4619 0.8653 0.2602 0.045 Uiso 1 1 calc R U . . .
C51 C 0.44460(17) 0.9937(2) 0.24546(11) 0.0383(7) Uani 1 1 d . . . . .
H51A H 0.3898 0.9922 0.2449 0.058 Uiso 1 1 calc R U . . .
H51B H 0.4473 0.9903 0.2098 0.058 Uiso 1 1 calc R U . . .
H51C H 0.4687 1.0468 0.2615 0.058 Uiso 1 1 calc R U . . .
C52 C 0.5715(2) 0.9169(3) 0.27496(14) 0.0666(10) Uani 1 1 d . . . . .
H52A H 0.5995 0.8693 0.2958 0.100 Uiso 1 1 calc R U . . .
H52B H 0.5975 0.9703 0.2890 0.100 Uiso 1 1 calc R U . . .
H52C H 0.5713 0.9103 0.2388 0.100 Uiso 1 1 calc R U . . .
Li1 Li 0.7555(2) 0.7126(3) 0.11535(17) 0.0275(9) Uani 1 1 d . . . . .
O1S O 0.63667(10) 0.72023(11) 0.06961(8) 0.0316(4) Uani 1 1 d . . . . .
O2S O 0.75442(10) 0.63682(11) 0.04773(7) 0.0280(4) Uani 1 1 d . . . . .
O3S O 0.74383(11) 0.60462(12) 0.15969(7) 0.0350(4) Uani 1 1 d . . . . .
O4S O 0.87219(11) 0.68897(12) 0.16408(8) 0.0347(4) Uani 1 1 d . . . . .
O5S O 0.79567(10) 0.81878(11) 0.08679(7) 0.0303(4) Uani 1 1 d . . . . .
O6S O 0.73675(10) 0.81051(11) 0.16589(7) 0.0295(4) Uani 1 1 d . . . . .
C1S C 0.59250(16) 0.79642(18) 0.06538(12) 0.0371(7) Uani 1 1 d . . . . .
H1SA H 0.5368 0.7836 0.0504 0.056 Uiso 1 1 calc R U . . .
H1SB H 0.6085 0.8367 0.0429 0.056 Uiso 1 1 calc R U . . .
H1SC H 0.6018 0.8214 0.1000 0.056 Uiso 1 1 calc R U . . .
C2S C 0.62343(18) 0.6805(2) 0.02063(13) 0.0512(9) Uani 1 1 d . . . . .
H2SA H 0.6341 0.7209 -0.0045 0.061 Uiso 1 1 calc R U . . .
H2SB H 0.5683 0.6620 0.0070 0.061 Uiso 1 1 calc R U . . .
C3S C 0.67635(17) 0.6058(2) 0.02743(13) 0.0448(8) Uani 1 1 d . . . . .
H3SA H 0.6650 0.5646 0.0519 0.054 Uiso 1 1 calc R U . . .
H3SB H 0.6691 0.5772 -0.0064 0.054 Uiso 1 1 calc R U . . .
C4S C 0.80991(16) 0.57356(18) 0.04732(11) 0.0346(6) Uani 1 1 d . . . . .
H4SA H 0.8046 0.5576 0.0113 0.052 Uiso 1 1 calc R U . . .
H4SB H 0.8010 0.5236 0.0665 0.052 Uiso 1 1 calc R U . . .
H4SC H 0.8626 0.5956 0.0639 0.052 Uiso 1 1 calc R U . . .
C5S C 0.67397(19) 0.57855(19) 0.16995(13) 0.0457(7) Uani 1 1 d . . . . .
H5SA H 0.6739 0.5166 0.1735 0.069 Uiso 1 1 calc R U . . .
H5SB H 0.6286 0.5962 0.1411 0.069 Uiso 1 1 calc R U . . .
H5SC H 0.6714 0.6049 0.2023 0.069 Uiso 1 1 calc R U . . .
C6S C 0.81173(19) 0.58563(19) 0.20216(12) 0.0430(7) Uani 1 1 d . . . . .
H6SA H 0.8125 0.5245 0.2109 0.052 Uiso 1 1 calc R U . . .
H6SB H 0.8111 0.6188 0.2332 0.052 Uiso 1 1 calc R U . . .
C7S C 0.88222(18) 0.60770(19) 0.18689(12) 0.0433(8) Uani 1 1 d . . . . .
H7SA H 0.9290 0.6072 0.2179 0.052 Uiso 1 1 calc R U . . .
H7SB H 0.8899 0.5653 0.1618 0.052 Uiso 1 1 calc R U . . .
C8S C 0.94149(16) 0.7191(2) 0.15491(13) 0.0412(7) Uani 1 1 d . . . . .
H8SA H 0.9833 0.7236 0.1881 0.062 Uiso 1 1 calc R U . . .
H8SB H 0.9317 0.7750 0.1383 0.062 Uiso 1 1 calc R U . . .
H8SC H 0.9573 0.6793 0.1320 0.062 Uiso 1 1 calc R U . . .
C9S C 0.7989(2) 0.8341(2) 0.03583(12) 0.0482(8) Uani 1 1 d . . . . .
H9SA H 0.8465 0.8660 0.0376 0.072 Uiso 1 1 calc R U . . .
H9SB H 0.7531 0.8671 0.0164 0.072 Uiso 1 1 calc R U . . .
H9SC H 0.7993 0.7798 0.0181 0.072 Uiso 1 1 calc R U . . .
C10S C 0.79084(18) 0.89545(17) 0.11371(12) 0.0380(7) Uani 1 1 d . . . . .
H10D H 0.7410 0.9249 0.0964 0.046 Uiso 1 1 calc R U . . .
H10E H 0.8345 0.9338 0.1136 0.046 Uiso 1 1 calc R U . . .
C11S C 0.79511(17) 0.87329(17) 0.16792(11) 0.0357(6) Uani 1 1 d . . . . .
H11D H 0.8475 0.8507 0.1867 0.043 Uiso 1 1 calc R U . . .
H11E H 0.7857 0.9244 0.1866 0.043 Uiso 1 1 calc R U . . .
C12S C 0.72769(18) 0.79460(19) 0.21557(11) 0.0387(7) Uani 1 1 d . . . . .
H12B H 0.7119 0.8471 0.2292 0.058 Uiso 1 1 calc R U . . .
H12C H 0.7774 0.7747 0.2394 0.058 Uiso 1 1 calc R U . . .
H12D H 0.6875 0.7511 0.2124 0.058 Uiso 1 1 calc R U . . .
C1Q C 0.9488(5) 0.6973(5) 0.9813(3) 0.0210(8) Uani 0.262(3) 1 d D U P B 1
H1QA H 0.9281 0.7295 1.0053 0.031 Uiso 0.262(3) 1 calc R U P B 1
H1QB H 0.9053 0.6753 0.9526 0.031 Uiso 0.262(3) 1 calc R U P B 1
H1QC H 0.9813 0.7345 0.9674 0.031 Uiso 0.262(3) 1 calc R U P B 1
C2Q C 0.9978(4) 0.6235(4) 1.0103(3) 0.0107(11) Uani 0.262(3) 1 d D . P B 1
H2QA H 0.9937 0.6220 1.0461 0.013 Uiso 0.262(3) 1 calc R U P B 1
H2QB H 1.0531 0.6346 1.0131 0.013 Uiso 0.262(3) 1 calc R U P B 1
C3Q C 0.9754(4) 0.5366(4) 0.9856(3) 0.0074(9) Uani 0.262(3) 1 d D U P B 1
H3QA H 0.9202 0.5253 0.9830 0.009 Uiso 0.262(3) 1 calc R U P B 1
H3QB H 0.9792 0.5381 0.9497 0.009 Uiso 0.262(3) 1 calc R U P B 1
C1Z C 0.9286(6) 0.6748(5) 0.9660(4) 0.0210(8) Uani 0.238(3) 1 d D U P B 2
H1ZA H 0.8767 0.6948 0.9653 0.031 Uiso 0.238(3) 1 calc R U P B 2
H1ZB H 0.9422 0.6991 0.9364 0.031 Uiso 0.238(3) 1 calc R U P B 2
H1ZC H 0.9672 0.6927 0.9985 0.031 Uiso 0.238(3) 1 calc R U P B 2
C2Z C 0.9282(4) 0.5781(4) 0.9623(3) 0.0107(11) Uani 0.238(3) 1 d D . P B 2
H2ZA H 0.8820 0.5544 0.9702 0.013 Uiso 0.238(3) 1 calc R U P B 2
H2ZB H 0.9268 0.5598 0.9269 0.013 Uiso 0.238(3) 1 calc R U P B 2
C3Z C 1.0005(4) 0.5491(5) 1.0008(3) 0.0074(9) Uani 0.238(3) 1 d D U P B 2
H3ZA H 1.0029 0.5695 1.0360 0.009 Uiso 0.238(3) 1 calc R U P B 2
H3ZB H 1.0466 0.5712 0.9921 0.009 Uiso 0.238(3) 1 calc R U P B 2
C4Q C 0.6991(5) 0.6637(5) 0.9038(4) 0.0365(8) Uani 0.307(3) 1 d D U P C 1
H4QA H 0.7347 0.6374 0.9350 0.055 Uiso 0.307(3) 1 calc R U P C 1
H4QB H 0.6462 0.6653 0.9070 0.055 Uiso 0.307(3) 1 calc R U P C 1
H4QC H 0.6988 0.6306 0.8730 0.055 Uiso 0.307(3) 1 calc R U P C 1
C5Q C 0.7257(5) 0.7520(5) 0.8985(4) 0.0430(18) Uani 0.307(3) 1 d D U P C 1
H5QA H 0.7793 0.7507 0.8956 0.052 Uiso 0.307(3) 1 calc R U P C 1
H5QB H 0.7265 0.7855 0.9297 0.052 Uiso 0.307(3) 1 calc R U P C 1
C6Q C 0.6707(6) 0.7931(7) 0.8503(4) 0.063(2) Uani 0.307(3) 1 d D U P C 1
H6QA H 0.6232 0.8159 0.8569 0.076 Uiso 0.307(3) 1 calc R U P C 1
H6QB H 0.6555 0.7534 0.8204 0.076 Uiso 0.307(3) 1 calc R U P C 1
C7Q C 0.7234(7) 0.8635(7) 0.8420(4) 0.069(3) Uani 0.307(3) 1 d D U P C 1
H7QA H 0.6922 0.9117 0.8229 0.082 Uiso 0.307(3) 1 calc R U P C 1
H7QB H 0.7578 0.8425 0.8222 0.082 Uiso 0.307(3) 1 calc R U P C 1
C8Q C 0.7721(5) 0.8907(11) 0.8979(4) 0.086(3) Uani 0.307(3) 1 d D U P C 1
H8QA H 0.7502 0.9447 0.9060 0.103 Uiso 0.307(3) 1 calc R U P C 1
H8QB H 0.7643 0.8475 0.9225 0.103 Uiso 0.307(3) 1 calc R U P C 1
C9Q C 0.8585(5) 0.9027(9) 0.9087(5) 0.0589(9) Uani 0.307(3) 1 d D U P C 1
H9QA H 0.8819 0.9197 0.9451 0.088 Uiso 0.307(3) 1 calc R U P C 1
H9QB H 0.8820 0.8493 0.9023 0.088 Uiso 0.307(3) 1 calc R U P C 1
H9QC H 0.8679 0.9470 0.8858 0.088 Uiso 0.307(3) 1 calc R U P C 1
C4Z C 0.6775(9) 0.7180(8) 0.8929(6) 0.0365(8) Uani 0.193(3) 1 d D U P C 2
H4ZA H 0.6224 0.7030 0.8865 0.055 Uiso 0.193(3) 1 calc R U P C 2
H4ZB H 0.7007 0.6799 0.8729 0.055 Uiso 0.193(3) 1 calc R U P C 2
H4ZC H 0.7054 0.7122 0.9301 0.055 Uiso 0.193(3) 1 calc R U P C 2
C5Z C 0.6832(7) 0.8053(8) 0.8767(6) 0.0430(18) Uani 0.193(3) 1 d D U P C 2
H5ZA H 0.6501 0.8278 0.8970 0.052 Uiso 0.193(3) 1 calc R U P C 2
H5ZB H 0.6455 0.7965 0.8417 0.052 Uiso 0.193(3) 1 calc R U P C 2
C6Z C 0.7061(6) 0.8904(11) 0.8638(8) 0.063(2) Uani 0.193(3) 1 d D U P C 2
H6ZA H 0.7234 0.9256 0.8957 0.076 Uiso 0.193(3) 1 calc R U P C 2
H6ZB H 0.6610 0.9188 0.8388 0.076 Uiso 0.193(3) 1 calc R U P C 2
C7Z C 0.7761(7) 0.8797(10) 0.8388(6) 0.069(3) Uani 0.193(3) 1 d D U P C 2
H7ZA H 0.7738 0.8235 0.8220 0.082 Uiso 0.193(3) 1 calc R U P C 2
H7ZB H 0.7740 0.9246 0.8127 0.082 Uiso 0.193(3) 1 calc R U P C 2
C8Z C 0.8508(6) 0.8881(17) 0.8859(8) 0.086(3) Uani 0.193(3) 1 d D U P C 2
H8ZA H 0.8907 0.8949 0.8678 0.103 Uiso 0.193(3) 1 calc R U P C 2
H8ZB H 0.8572 0.8288 0.8986 0.103 Uiso 0.193(3) 1 calc R U P C 2
C9Z C 0.8949(12) 0.9419(12) 0.9430(7) 0.0589(9) Uani 0.193(3) 1 d D U P C 2
H9ZA H 0.9476 0.9192 0.9590 0.088 Uiso 0.193(3) 1 calc R U P C 2
H9ZB H 0.8983 1.0024 0.9355 0.088 Uiso 0.193(3) 1 calc R U P C 2
H9ZC H 0.8640 0.9347 0.9670 0.088 Uiso 0.193(3) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Dy1 N1 2.2293(18) . ?
Dy1 N4 2.2326(19) . ?
Dy1 N3 2.2385(18) . ?
Dy1 N2 2.2540(18) . ?
Dy1 C27 2.673(2) . ?
Dy1 C28 2.675(2) . ?
Dy1 C1 2.708(2) . ?
Dy1 C2 2.711(2) . ?
N1 C3 1.401(3) . ?
N1 C1 1.402(3) . ?
N2 C15 1.397(3) . ?
N2 C2 1.400(3) . ?
N3 C29 1.400(3) . ?
N3 C27 1.401(3) . ?
N4 C41 1.404(3) . ?
N4 C28 1.405(3) . ?
C1 C2 1.363(3) . ?
C3 C8 1.415(3) . ?
C3 C4 1.416(3) . ?
C4 C5 1.393(3) . ?
C4 C9 1.514(3) . ?
C5 C6 1.377(4) . ?
C6 C7 1.378(4) . ?
C7 C8 1.395(3) . ?
C8 C12 1.518(3) . ?
C9 C10 1.522(4) . ?
C9 C11 1.533(3) . ?
C12 C14 1.521(4) . ?
C12 C13 1.522(4) . ?
C15 C20 1.416(3) . ?
C15 C16 1.417(3) . ?
C16 C17 1.386(3) . ?
C16 C21' 1.461(14) . ?
C16 C21 1.544(5) . ?
C17 C18 1.384(4) . ?
C18 C19 1.371(3) . ?
C19 C20 1.394(3) . ?
C20 C24 1.519(3) . ?
C21 C22 1.509(4) . ?
C21 C23 1.591(5) . ?
C21' C23' 1.376(15) . ?
C21' C22' 1.632(15) . ?
C24 C25 1.520(4) . ?
C24 C26 1.537(3) . ?
C27 C28 1.366(3) . ?
C29 C34 1.411(3) . ?
C29 C30 1.416(3) . ?
C30 C31 1.387(3) . ?
C30 C35 1.516(4) . ?
C31 C32 1.386(4) . ?
C32 C33 1.369(4) . ?
C33 C34 1.391(3) . ?
C34 C38 1.521(3) . ?
C35 C36 1.469(4) . ?
C35 C37 1.582(5) . ?
C38 C39 1.531(4) . ?
C38 C40 1.535(3) . ?
C41 C46 1.415(3) . ?
C41 C42 1.419(3) . ?
C42 C43 1.392(3) . ?
C42 C47 1.508(3) . ?
C43 C44 1.386(4) . ?
C44 C45 1.371(4) . ?
C45 C46 1.396(3) . ?
C46 C50 1.514(3) . ?
C47 C49 1.506(3) . ?
C47 C48 1.543(4) . ?
C50 C52 1.515(5) . ?
C50 C51 1.529(4) . ?
Li1 O5S 2.062(5) . ?
Li1 O1S 2.120(5) . ?
Li1 O3S 2.125(5) . ?
Li1 O4S 2.142(5) . ?
Li1 O6S 2.151(5) . ?
Li1 O2S 2.174(5) . ?
O1S C2S 1.415(4) . ?
O1S C1S 1.424(3) . ?
O2S C4S 1.412(3) . ?
O2S C3S 1.428(3) . ?
O3S C5S 1.426(4) . ?
O3S C6S 1.428(3) . ?
O4S C7S 1.408(3) . ?
O4S C8S 1.423(4) . ?
O5S C9S 1.414(4) . ?
O5S C10S 1.425(3) . ?
O6S C12S 1.420(3) . ?
O6S C11S 1.430(3) . ?
C2S C3S 1.489(4) . ?
C6S C7S 1.488(5) . ?
C10S C11S 1.482(4) . ?
C1Q C2Q 1.522(7) . ?
C2Q C3Q 1.523(7) . ?
C3Q C3Q 1.514(13) 3_767 ?
C1Z C2Z 1.527(8) . ?
C2Z C3Z 1.469(7) . ?
C3Z C3Z 1.547(15) 3_767 ?
C4Q C5Q 1.491(8) . ?
C5Q C6Q 1.518(8) . ?
C6Q C7Q 1.519(9) . ?
C7Q C8Q 1.555(9) . ?
C8Q C9Q 1.501(9) . ?
C4Z C5Z 1.457(16) . ?
C5Z C6Z 1.473(18) . ?
C6Z C7Z 1.608(17) . ?
C7Z C8Z 1.548(17) . ?
C8Z C9Z 1.72(2) . ?

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
N1 Dy1 N4 125.01(6) . . ?
N1 Dy1 N3 117.24(6) . . ?
N4 Dy1 N3 82.90(7) . . ?
N1 Dy1 N2 81.74(6) . . ?
N4 Dy1 N2 117.86(6) . . ?
N3 Dy1 N2 138.27(7) . . ?
N1 Dy1 C27 146.99(6) . . ?
N4 Dy1 C27 59.19(7) . . ?
N3 Dy1 C27 31.60(6) . . ?
N2 Dy1 C27 127.71(6) . . ?
N1 Dy1 C28 152.04(6) . . ?
N4 Dy1 C28 31.68(7) . . ?
N3 Dy1 C28 59.05(6) . . ?
N2 Dy1 C28 120.36(6) . . ?
C27 Dy1 C28 29.59(7) . . ?
N1 Dy1 C1 31.10(7) . . ?
N4 Dy1 C1 151.36(7) . . ?
N3 Dy1 C1 119.71(6) . . ?
N2 Dy1 C1 58.13(6) . . ?
C27 Dy1 C1 148.24(7) . . ?
C28 Dy1 C1 176.67(6) . . ?
N1 Dy1 C2 58.20(6) . . ?
N4 Dy1 C2 146.78(6) . . ?
N3 Dy1 C2 127.31(6) . . ?
N2 Dy1 C2 31.05(6) . . ?
C27 Dy1 C2 139.71(6) . . ?
C28 Dy1 C2 148.53(6) . . ?
C1 Dy1 C2 29.12(6) . . ?
C3 N1 C1 118.47(18) . . ?
C3 N1 Dy1 146.83(15) . . ?
C1 N1 Dy1 93.68(12) . . ?
C15 N2 C2 118.53(17) . . ?
C15 N2 Dy1 147.31(14) . . ?
C2 N2 Dy1 92.82(12) . . ?
C29 N3 C27 117.24(18) . . ?
C29 N3 Dy1 150.39(15) . . ?
C27 N3 Dy1 91.57(12) . . ?
C41 N4 C28 116.24(18) . . ?
C41 N4 Dy1 147.89(15) . . ?
C28 N4 Dy1 91.78(13) . . ?
C2 C1 N1 123.86(19) . . ?
C2 C1 Dy1 75.56(12) . . ?
N1 C1 Dy1 55.22(10) . . ?
C1 C2 N2 124.34(19) . . ?
C1 C2 Dy1 75.32(13) . . ?
N2 C2 Dy1 56.13(10) . . ?
N1 C3 C8 122.2(2) . . ?
N1 C3 C4 118.9(2) . . ?
C8 C3 C4 118.9(2) . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 C9 119.9(2) . . ?
C3 C4 C9 120.7(2) . . ?
C6 C5 C4 121.5(2) . . ?
C5 C6 C7 119.4(2) . . ?
C6 C7 C8 121.5(2) . . ?
C7 C8 C3 119.2(2) . . ?
C7 C8 C12 118.8(2) . . ?
C3 C8 C12 121.8(2) . . ?
C4 C9 C10 110.8(2) . . ?
C4 C9 C11 114.1(2) . . ?
C10 C9 C11 110.6(2) . . ?
C8 C12 C14 111.7(2) . . ?
C8 C12 C13 111.8(2) . . ?
C14 C12 C13 110.5(2) . . ?
N2 C15 C20 123.09(19) . . ?
N2 C15 C16 118.35(19) . . ?
C20 C15 C16 118.49(19) . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 C21' 114.8(5) . . ?
C15 C16 C21' 125.3(5) . . ?
C17 C16 C21 122.0(2) . . ?
C15 C16 C21 118.3(2) . . ?
C18 C17 C16 121.5(2) . . ?
C19 C18 C17 119.0(2) . . ?
C18 C19 C20 122.0(2) . . ?
C19 C20 C15 119.1(2) . . ?
C19 C20 C24 117.9(2) . . ?
C15 C20 C24 122.85(19) . . ?
C22 C21 C16 114.4(3) . . ?
C22 C21 C23 106.3(3) . . ?
C16 C21 C23 108.1(3) . . ?
C23' C21' C16 122.1(10) . . ?
C23' C21' C22' 106.7(9) . . ?
C16 C21' C22' 107.8(8) . . ?
C20 C24 C25 112.7(2) . . ?
C20 C24 C26 110.88(19) . . ?
C25 C24 C26 109.4(2) . . ?
C28 C27 N3 124.6(2) . . ?
C28 C27 Dy1 75.26(13) . . ?
N3 C27 Dy1 56.83(10) . . ?
C27 C28 N4 124.55(19) . . ?
C27 C28 Dy1 75.15(13) . . ?
N4 C28 Dy1 56.54(11) . . ?
N3 C29 C34 122.2(2) . . ?
N3 C29 C30 119.3(2) . . ?
C34 C29 C30 118.4(2) . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 C35 118.4(2) . . ?
C29 C30 C35 121.8(2) . . ?
C32 C31 C30 121.3(2) . . ?
C33 C32 C31 118.8(2) . . ?
C32 C33 C34 122.2(2) . . ?
C33 C34 C29 119.3(2) . . ?
C33 C34 C38 117.9(2) . . ?
C29 C34 C38 122.7(2) . . ?
C36 C35 C30 113.5(2) . . ?
C36 C35 C37 106.4(3) . . ?
C30 C35 C37 110.6(3) . . ?
C34 C38 C39 112.3(2) . . ?
C34 C38 C40 111.4(2) . . ?
C39 C38 C40 110.0(2) . . ?
N4 C41 C46 121.7(2) . . ?
N4 C41 C42 119.0(2) . . ?
C46 C41 C42 119.3(2) . . ?
C43 C42 C41 119.3(2) . . ?
C43 C42 C47 120.7(2) . . ?
C41 C42 C47 119.93(19) . . ?
C44 C43 C42 121.1(2) . . ?
C45 C44 C43 119.5(2) . . ?
C44 C45 C46 121.9(2) . . ?
C45 C46 C41 118.8(2) . . ?
C45 C46 C50 119.4(2) . . ?
C41 C46 C50 121.5(2) . . ?
C49 C47 C42 114.6(2) . . ?
C49 C47 C48 110.4(2) . . ?
C42 C47 C48 109.2(2) . . ?
C46 C50 C52 113.3(3) . . ?
C46 C50 C51 110.1(2) . . ?
C52 C50 C51 109.7(2) . . ?
O5S Li1 O1S 98.16(19) . . ?
O5S Li1 O3S 164.8(2) . . ?
O1S Li1 O3S 96.80(19) . . ?
O5S Li1 O4S 88.92(18) . . ?
O1S Li1 O4S 172.7(2) . . ?
O3S Li1 O4S 76.22(16) . . ?
O5S Li1 O6S 78.18(16) . . ?
O1S Li1 O6S 90.21(18) . . ?
O3S Li1 O6S 99.0(2) . . ?
O4S Li1 O6S 92.79(18) . . ?
O5S Li1 O2S 92.67(19) . . ?
O1S Li1 O2S 78.04(16) . . ?
O3S Li1 O2S 93.18(17) . . ?
O4S Li1 O2S 100.16(19) . . ?
O6S Li1 O2S 164.0(2) . . ?
C2S O1S C1S 111.5(2) . . ?
C2S O1S Li1 111.8(2) . . ?
C1S O1S Li1 122.19(19) . . ?
C4S O2S C3S 111.7(2) . . ?
C4S O2S Li1 124.59(19) . . ?
C3S O2S Li1 105.4(2) . . ?
C5S O3S C6S 111.8(2) . . ?
C5S O3S Li1 125.7(2) . . ?
C6S O3S Li1 114.3(2) . . ?
C7S O4S C8S 112.1(2) . . ?
C7S O4S Li1 113.4(2) . . ?
C8S O4S Li1 125.5(2) . . ?
C9S O5S C10S 112.2(2) . . ?
C9S O5S Li1 128.6(2) . . ?
C10S O5S Li1 114.5(2) . . ?
C12S O6S C11S 112.3(2) . . ?
C12S O6S Li1 123.8(2) . . ?
C11S O6S Li1 105.40(19) . . ?
O1S C2S C3S 108.3(2) . . ?
O2S C3S C2S 107.1(2) . . ?
O3S C6S C7S 108.7(2) . . ?
O4S C7S C6S 109.1(2) . . ?
O5S C10S C11S 108.1(2) . . ?
O6S C11S C10S 107.9(2) . . ?
C1Q C2Q C3Q 115.3(6) . . ?
C3Q C3Q C2Q 115.1(7) 3_767 . ?
C3Z C2Z C1Z 106.1(6) . . ?
C2Z C3Z C3Z 106.8(7) . 3_767 ?
C4Q C5Q C6Q 109.7(7) . . ?
C5Q C6Q C7Q 99.4(8) . . ?
C6Q C7Q C8Q 104.6(9) . . ?
C9Q C8Q C7Q 117.9(10) . . ?
C4Z C5Z C6Z 168.4(12) . . ?
C5Z C6Z C7Z 108.3(12) . . ?
C8Z C7Z C6Z 104.0(11) . . ?
C7Z C8Z C9Z 145.4(16) . . ?

_refine_diff_density_max         1.630
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.088

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_erdadli
_database_code_depnum_ccdc_archive 'CCDC 1476448'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H109 Er Li N4 O6'
_chemical_formula_weight         1240.78

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   16.8819(19)
_cell_length_b                   15.9384(13)
_cell_length_c                   27.699(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.719(9)
_cell_angle_gamma                90
_cell_volume                     7240.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7704
_cell_measurement_theta_min      3.4070
_cell_measurement_theta_max      24.2870

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             2632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.205
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69278
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.35.19.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59623
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.864
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             12657
_reflns_number_gt                8390
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis Pro'
_computing_cell_refinement       'CrysAlis Pro'
_computing_data_reduction        'CrysAlis Pro'
_computing_structure_solution    SHELXT-2014/4
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12657
_refine_ls_number_parameters     771
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1463
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Er1 Er -0.26319(2) 0.12129(2) 0.62225(2) 0.02497(10) Uani 1 1 d . . . . .
N1 N -0.2911(3) 0.0465(3) 0.68486(17) 0.0218(11) Uani 1 1 d . . . . .
N2 N -0.1627(3) 0.1731(3) 0.68084(18) 0.0273(12) Uani 1 1 d . . . . .
N3 N -0.2382(3) 0.0910(3) 0.54874(18) 0.0289(12) Uani 1 1 d . . . . .
N4 N -0.3594(3) 0.2050(3) 0.57931(19) 0.0300(12) Uani 1 1 d . . . . .
C1 C -0.2071(4) 0.0370(4) 0.7082(2) 0.0229(13) Uani 1 1 d . . . . .
H1A H -0.1878 -0.0201 0.7013 0.027 Uiso 1 1 calc R U . . .
C2 C -0.1495(4) 0.0954(4) 0.7061(2) 0.0300(15) Uani 1 1 d . . . . .
H2A H -0.1016 0.0670 0.6978 0.036 Uiso 1 1 calc R U . . .
C3 C -0.3483(4) 0.0000(3) 0.7035(2) 0.0233(13) Uani 1 1 d . . . . .
C4 C -0.3460(4) -0.0069(4) 0.7544(2) 0.0277(14) Uani 1 1 d . . . . .
C5 C -0.4050(4) -0.0554(4) 0.7694(3) 0.0361(16) Uani 1 1 d . . . . .
H5A H -0.4026 -0.0613 0.8038 0.043 Uiso 1 1 calc R U . . .
C6 C -0.4664(5) -0.0945(4) 0.7353(3) 0.0435(18) Uani 1 1 d . . . . .
H6A H -0.5051 -0.1283 0.7462 0.052 Uiso 1 1 calc R U . . .
C7 C -0.4715(4) -0.0845(4) 0.6857(3) 0.0379(17) Uani 1 1 d . . . . .
H7A H -0.5154 -0.1097 0.6623 0.045 Uiso 1 1 calc R U . . .
C8 C -0.4137(4) -0.0383(4) 0.6687(2) 0.0325(15) Uani 1 1 d . . . . .
C9 C -0.2837(4) 0.0409(4) 0.7955(2) 0.0298(15) Uani 1 1 d . . . . .
H9A H -0.2529 0.0803 0.7786 0.036 Uiso 1 1 calc R U . . .
C10 C -0.2217(4) -0.0181(4) 0.8281(2) 0.0431(18) Uani 1 1 d . . . . .
H10A H -0.1875 -0.0437 0.8080 0.065 Uiso 1 1 calc R U . . .
H10B H -0.2506 -0.0621 0.8417 0.065 Uiso 1 1 calc R U . . .
H10C H -0.1873 0.0138 0.8554 0.065 Uiso 1 1 calc R U . . .
C11 C -0.3267(5) 0.0937(4) 0.8282(3) 0.0456(19) Uani 1 1 d . . . . .
H11A H -0.3691 0.1282 0.8070 0.068 Uiso 1 1 calc R U . . .
H11B H -0.2868 0.1301 0.8499 0.068 Uiso 1 1 calc R U . . .
H11C H -0.3516 0.0563 0.8485 0.068 Uiso 1 1 calc R U . . .
C12 C -0.4178(4) -0.0327(4) 0.6134(3) 0.0391(17) Uani 1 1 d . . . . .
H12A H -0.3944 0.0234 0.6086 0.047 Uiso 1 1 calc R U . . .
C13 C -0.5004(6) -0.0330(7) 0.5797(4) 0.094(3) Uani 1 1 d . U . . .
H13A H -0.5331 0.0120 0.5893 0.141 Uiso 1 1 calc R U . . .
H13B H -0.5267 -0.0872 0.5820 0.141 Uiso 1 1 calc R U . . .
H13C H -0.4960 -0.0240 0.5454 0.141 Uiso 1 1 calc R U . . .
C14 C -0.3586(6) -0.0979(6) 0.5983(4) 0.084(3) Uani 1 1 d . U . . .
H14A H -0.3047 -0.0935 0.6212 0.126 Uiso 1 1 calc R U . . .
H14B H -0.3538 -0.0862 0.5643 0.126 Uiso 1 1 calc R U . . .
H14C H -0.3801 -0.1546 0.5998 0.126 Uiso 1 1 calc R U . . .
C15 C -0.1056(4) 0.2371(4) 0.6984(2) 0.0270(14) Uani 1 1 d . . . . .
C16 C -0.0938(4) 0.2658(4) 0.7481(2) 0.0301(14) Uani 1 1 d . . . . .
C17 C -0.0349(4) 0.3270(4) 0.7657(3) 0.0418(18) Uani 1 1 d . . . . .
H17A H -0.0255 0.3453 0.7992 0.050 Uiso 1 1 calc R U . . .
C18 C 0.0106(4) 0.3616(4) 0.7343(3) 0.048(2) Uani 1 1 d . . . . .
H18A H 0.0510 0.4029 0.7465 0.058 Uiso 1 1 calc R U . . .
C19 C -0.0039(4) 0.3353(4) 0.6855(3) 0.0461(19) Uani 1 1 d . . . . .
H19A H 0.0253 0.3604 0.6639 0.055 Uiso 1 1 calc R U . . .
C20 C -0.0604(4) 0.2726(4) 0.6677(3) 0.0345(16) Uani 1 1 d . . . . .
C21 C -0.1463(4) 0.2355(4) 0.7822(2) 0.0299(14) Uani 1 1 d . . . . .
H21A H -0.1880 0.1966 0.7622 0.036 Uiso 1 1 calc R U . . .
C22 C -0.1932(4) 0.3090(4) 0.7982(3) 0.0440(18) Uani 1 1 d . . . . .
H22A H -0.2221 0.3401 0.7687 0.066 Uiso 1 1 calc R U . . .
H22B H -0.1548 0.3466 0.8201 0.066 Uiso 1 1 calc R U . . .
H22C H -0.2327 0.2874 0.8159 0.066 Uiso 1 1 calc R U . . .
C23 C -0.1004(4) 0.1863(4) 0.8269(2) 0.0436(18) Uani 1 1 d . . . . .
H23A H -0.0776 0.1354 0.8157 0.065 Uiso 1 1 calc R U . . .
H23B H -0.1378 0.1708 0.8476 0.065 Uiso 1 1 calc R U . . .
H23C H -0.0562 0.2209 0.8463 0.065 Uiso 1 1 calc R U . . .
C24 C -0.0768(4) 0.2469(4) 0.6127(2) 0.0395(17) Uani 1 1 d . . . . .
H24A H -0.0990 0.1885 0.6100 0.047 Uiso 1 1 calc R U . . .
C25 C -0.1393(5) 0.3009(5) 0.5818(3) 0.061(2) Uani 1 1 d . . . . .
H25A H -0.1871 0.3033 0.5961 0.092 Uiso 1 1 calc R U . . .
H25B H -0.1553 0.2779 0.5481 0.092 Uiso 1 1 calc R U . . .
H25C H -0.1173 0.3576 0.5806 0.092 Uiso 1 1 calc R U . . .
C26 C 0.0025(5) 0.2451(6) 0.5938(3) 0.069(3) Uani 1 1 d . . . . .
H26A H -0.0086 0.2192 0.5608 0.103 Uiso 1 1 calc R U . . .
H26B H 0.0441 0.2124 0.6169 0.103 Uiso 1 1 calc R U . . .
H26C H 0.0222 0.3026 0.5918 0.103 Uiso 1 1 calc R U . . .
C27 C -0.3218(4) 0.0964(4) 0.5253(2) 0.0298(15) Uani 1 1 d . . . . .
H27A H -0.3451 0.0386 0.5198 0.036 Uiso 1 1 calc R U . . .
C28 C -0.3768(4) 0.1482(4) 0.5394(2) 0.0321(16) Uani 1 1 d . . . . .
H28A H -0.4269 0.1155 0.5406 0.038 Uiso 1 1 calc R U . . .
C29 C -0.1903(4) 0.0524(4) 0.5197(2) 0.0305(15) Uani 1 1 d . . . . .
C30 C -0.1892(4) 0.0838(5) 0.4715(2) 0.0379(17) Uani 1 1 d . . . . .
C31 C -0.1471(5) 0.0409(5) 0.4422(3) 0.048(2) Uani 1 1 d . . . . .
H31A H -0.1483 0.0614 0.4098 0.057 Uiso 1 1 calc R U . . .
C32 C -0.1031(5) -0.0309(6) 0.4586(3) 0.063(2) Uani 1 1 d . . . . .
H32A H -0.0768 -0.0613 0.4373 0.076 Uiso 1 1 calc R U . . .
C33 C -0.0980(5) -0.0576(5) 0.5070(3) 0.056(2) Uani 1 1 d . . . . .
H33A H -0.0646 -0.1045 0.5194 0.067 Uiso 1 1 calc R U . . .
C34 C -0.1405(4) -0.0178(4) 0.5376(3) 0.0398(17) Uani 1 1 d . . . . .
C35 C -0.2289(4) 0.1673(4) 0.4544(2) 0.0396(18) Uani 1 1 d . . . . .
H35A H -0.2508 0.1913 0.4819 0.048 Uiso 1 1 calc R U . . .
C36 C -0.1669(5) 0.2294(5) 0.4424(3) 0.055(2) Uani 1 1 d . . . . .
H36A H -0.1185 0.2310 0.4701 0.082 Uiso 1 1 calc R U . . .
H36B H -0.1914 0.2854 0.4373 0.082 Uiso 1 1 calc R U . . .
H36C H -0.1512 0.2114 0.4121 0.082 Uiso 1 1 calc R U . . .
C37 C -0.3005(5) 0.1573(5) 0.4082(3) 0.055(2) Uani 1 1 d . . . . .
H37A H -0.3406 0.1181 0.4157 0.083 Uiso 1 1 calc R U . . .
H37B H -0.2799 0.1356 0.3804 0.083 Uiso 1 1 calc R U . . .
H37C H -0.3263 0.2120 0.3991 0.083 Uiso 1 1 calc R U . . .
C38 C -0.1302(5) -0.0499(4) 0.5908(3) 0.0469(19) Uani 1 1 d . . . . .
H38A H -0.1758 -0.0264 0.6040 0.056 Uiso 1 1 calc R U . . .
C39 C -0.0503(6) -0.0184(5) 0.6239(3) 0.066(2) Uani 1 1 d . . . . .
H39A H -0.0498 0.0431 0.6238 0.099 Uiso 1 1 calc R U . . .
H39B H -0.0045 -0.0395 0.6114 0.099 Uiso 1 1 calc R U . . .
H39C H -0.0453 -0.0386 0.6580 0.099 Uiso 1 1 calc R U . . .
C40 C -0.1315(6) -0.1473(6) 0.5964(4) 0.081(3) Uani 1 1 d . . . . .
H40A H -0.1848 -0.1690 0.5787 0.121 Uiso 1 1 calc DR U . . .
H40B H -0.1217 -0.1620 0.6317 0.121 Uiso 1 1 calc R U . . .
H40C H -0.0888 -0.1721 0.5824 0.121 Uiso 1 1 calc R U . . .
C41 C -0.4212(4) 0.2658(4) 0.5799(2) 0.0353(16) Uani 1 1 d . . . . .
C42 C -0.4634(4) 0.2663(4) 0.6184(2) 0.0337(16) Uani 1 1 d . . . . .
C43 C -0.5259(5) 0.3246(4) 0.6161(3) 0.0476(19) Uani 1 1 d . . . . .
H43A H -0.5550 0.3250 0.6415 0.057 Uiso 1 1 calc R U . . .
C44 C -0.5466(5) 0.3818(5) 0.5775(3) 0.058(2) Uani 1 1 d . . . . .
H44A H -0.5899 0.4204 0.5762 0.069 Uiso 1 1 calc R U . . .
C45 C -0.5032(6) 0.3819(5) 0.5408(3) 0.063(2) Uani 1 1 d . . . . .
H45A H -0.5173 0.4218 0.5147 0.076 Uiso 1 1 calc R U . . .
C46 C -0.4403(5) 0.3265(4) 0.5405(3) 0.049(2) Uani 1 1 d . . . . .
C47 C -0.4396(4) 0.2055(4) 0.6607(2) 0.0317(15) Uani 1 1 d . . . . .
H47A H -0.4175 0.1543 0.6477 0.038 Uiso 1 1 calc R U . . .
C48 C -0.5130(5) 0.1776(5) 0.6815(3) 0.053(2) Uani 1 1 d . . . . .
H48A H -0.5573 0.1583 0.6541 0.079 Uiso 1 1 calc R U . . .
H48B H -0.5320 0.2252 0.6982 0.079 Uiso 1 1 calc R U . . .
H48C H -0.4961 0.1319 0.7054 0.079 Uiso 1 1 calc R U . . .
C49 C -0.3715(4) 0.2411(4) 0.7027(2) 0.0419(17) Uani 1 1 d . . . . .
H49A H -0.3236 0.2537 0.6898 0.063 Uiso 1 1 calc R U . . .
H49B H -0.3570 0.1998 0.7295 0.063 Uiso 1 1 calc R U . . .
H49C H -0.3907 0.2927 0.7155 0.063 Uiso 1 1 calc R U . . .
C50 C -0.3893(6) 0.3332(5) 0.5015(3) 0.067(3) Uani 1 1 d . . . . .
H50A H -0.3511 0.2843 0.5063 0.080 Uiso 1 1 calc R U . . .
C51 C -0.4443(7) 0.3276(7) 0.4484(3) 0.100(4) Uani 1 1 d . . . . .
H51A H -0.4709 0.2726 0.4436 0.150 Uiso 1 1 calc R U . . .
H51B H -0.4109 0.3349 0.4241 0.150 Uiso 1 1 calc R U . . .
H51C H -0.4858 0.3718 0.4437 0.150 Uiso 1 1 calc R U . . .
C52 C -0.3387(6) 0.4120(6) 0.5071(3) 0.073(3) Uani 1 1 d . . . . .
H52A H -0.3090 0.4185 0.5419 0.109 Uiso 1 1 calc R U . . .
H52B H -0.3744 0.4606 0.4970 0.109 Uiso 1 1 calc R U . . .
H52C H -0.2997 0.4082 0.4860 0.109 Uiso 1 1 calc R U . . .
Li1 Li -0.2643(8) 0.6031(7) 0.7101(5) 0.043(3) Uani 1 1 d . . . . .
O1S O -0.3892(3) 0.6192(3) 0.67204(18) 0.0460(12) Uani 1 1 d . . . . .
O2S O -0.2928(3) 0.4799(3) 0.68290(19) 0.0515(13) Uani 1 1 d . . . . .
O3S O -0.2467(3) 0.7220(3) 0.7452(2) 0.0539(14) Uani 1 1 d . . . . .
O4S O -0.2982(4) 0.5835(3) 0.7796(2) 0.0610(15) Uani 1 1 d . . . . .
O5S O -0.1422(4) 0.5764(4) 0.7307(3) 0.078(2) Uani 1 1 d . . . . .
O6S O -0.2270(4) 0.6488(3) 0.6456(3) 0.074(2) Uani 1 1 d . . . . .
C1S C -0.4399(5) 0.6822(6) 0.6858(3) 0.069(3) Uani 1 1 d . . . . .
H1SA H -0.4892 0.6891 0.6590 0.104 Uiso 1 1 calc R U . . .
H1SB H -0.4102 0.7354 0.6914 0.104 Uiso 1 1 calc R U . . .
H1SC H -0.4553 0.6651 0.7163 0.104 Uiso 1 1 calc R U . . .
C2S C -0.4262(5) 0.5401(5) 0.6672(3) 0.060(2) Uani 1 1 d . . . . .
H2SA H -0.4806 0.5429 0.6440 0.072 Uiso 1 1 calc R U . . .
H2SB H -0.4331 0.5204 0.6999 0.072 Uiso 1 1 calc R U . . .
C3S C -0.3712(5) 0.4801(5) 0.6474(3) 0.058(2) Uani 1 1 d . . . . .
H3SA H -0.3948 0.4230 0.6438 0.070 Uiso 1 1 calc R U . . .
H3SB H -0.3650 0.4992 0.6144 0.070 Uiso 1 1 calc R U . . .
C4S C -0.2379(5) 0.4260(4) 0.6670(3) 0.055(2) Uani 1 1 d . . . . .
H4SA H -0.2598 0.3688 0.6639 0.082 Uiso 1 1 calc R U . . .
H4SB H -0.1853 0.4267 0.6914 0.082 Uiso 1 1 calc R U . . .
H4SC H -0.2304 0.4449 0.6348 0.082 Uiso 1 1 calc R U . . .
C5S C -0.2412(6) 0.8003(4) 0.7222(3) 0.065(2) Uani 1 1 d . . . . .
H5SA H -0.1925 0.8302 0.7405 0.097 Uiso 1 1 calc R U . . .
H5SB H -0.2898 0.8338 0.7225 0.097 Uiso 1 1 calc R U . . .
H5SC H -0.2376 0.7913 0.6878 0.097 Uiso 1 1 calc R U . . .
C6S C -0.2701(6) 0.7308(5) 0.7912(3) 0.062(2) Uani 1 1 d . . . . .
H6SA H -0.3261 0.7538 0.7851 0.075 Uiso 1 1 calc R U . . .
H6SB H -0.2327 0.7703 0.8131 0.075 Uiso 1 1 calc R U . . .
C7S C -0.2668(5) 0.6469(5) 0.8158(3) 0.055(2) Uani 1 1 d . . . . .
H7SA H -0.2097 0.6334 0.8328 0.066 Uiso 1 1 calc R U . . .
H7SB H -0.2994 0.6482 0.8412 0.066 Uiso 1 1 calc R U . . .
C8S C -0.3128(5) 0.5072(4) 0.8013(3) 0.054(2) Uani 1 1 d . . . . .
H8SA H -0.3547 0.5154 0.8200 0.080 Uiso 1 1 calc R U . . .
H8SB H -0.2623 0.4877 0.8238 0.080 Uiso 1 1 calc R U . . .
H8SC H -0.3315 0.4653 0.7752 0.080 Uiso 1 1 calc R U . . .
C9S C -0.0990(6) 0.5593(6) 0.7794(4) 0.093(4) Uani 1 1 d . . . . .
H9SA H -0.0509 0.5253 0.7787 0.140 Uiso 1 1 calc R U . . .
H9SB H -0.1342 0.5284 0.7967 0.140 Uiso 1 1 calc R U . . .
H9SC H -0.0818 0.6121 0.7968 0.140 Uiso 1 1 calc R U . . .
C10S C -0.0984(7) 0.6262(7) 0.7051(5) 0.099(4) Uani 1 1 d . . . . .
H10D H -0.0425 0.6037 0.7095 0.119 Uiso 1 1 calc R U . . .
H10E H -0.0943 0.6840 0.7186 0.119 Uiso 1 1 calc R U . . .
C11S C -0.1391(7) 0.6279(7) 0.6519(5) 0.097(4) Uani 1 1 d . . . . .
H11D H -0.1338 0.5725 0.6368 0.116 Uiso 1 1 calc R U . . .
H11E H -0.1129 0.6704 0.6347 0.116 Uiso 1 1 calc R U . . .
C12S C -0.2727(7) 0.6514(7) 0.5976(4) 0.091(3) Uani 1 1 d . U . . .
H12B H -0.2552 0.6990 0.5803 0.137 Uiso 1 1 calc R U . . .
H12C H -0.3304 0.6579 0.5976 0.137 Uiso 1 1 calc R U . . .
H12D H -0.2651 0.5992 0.5806 0.137 Uiso 1 1 calc R U . . .
C1Q C -0.069(2) -0.106(3) 1.0307(15) 0.33(3) Uani 0.5 1 d D U P . .
H1QA H -0.0416 -0.0611 1.0526 0.397 Uiso 0.5 1 calc R U P . .
H1QB H -0.0839 -0.1512 1.0507 0.397 Uiso 0.5 1 calc R U P . .
H1QC H -0.0312 -0.1282 1.0116 0.397 Uiso 0.5 1 calc R U P . .
C2Q C -0.146(2) -0.0711(16) 0.9945(14) 0.29(2) Uani 0.5 1 d D U P B .
H2QA H -0.1844 -0.0485 1.0134 0.346 Uiso 0.5 1 calc R U P . .
H2QB H -0.1315 -0.0254 0.9741 0.346 Uiso 0.5 1 calc R U P . .
C3Q C -0.1864(13) -0.1440(12) 0.9609(8) 0.091(7) Uani 0.5 1 d D U P . .
H3QA H -0.2241 -0.1174 0.9322 0.110 Uiso 0.5 1 calc R U P A 1
H3QB H -0.1423 -0.1696 0.9479 0.110 Uiso 0.5 1 calc R U P A 1
C4Q C -0.2341(18) -0.2181(14) 0.9759(10) 0.045(5) Uani 0.224(7) 1 d D U P B 1
H4QA H -0.1973 -0.2469 1.0043 0.054 Uiso 0.224(7) 1 calc R U P B 1
H4QB H -0.2796 -0.1944 0.9884 0.054 Uiso 0.224(7) 1 calc R U P B 1
C5Q C -0.2698(15) -0.2851(13) 0.9371(9) 0.030(4) Uani 0.224(7) 1 d D U P B 1
H5QA H -0.2247 -0.3018 0.9220 0.036 Uiso 0.224(7) 1 calc R U P B 1
H5QB H -0.3100 -0.2553 0.9108 0.036 Uiso 0.224(7) 1 calc R U P B 1
C6Q C -0.311(2) -0.3673(16) 0.9463(13) 0.043(6) Uani 0.224(7) 1 d D U P B 1
H6QA H -0.3286 -0.3982 0.9150 0.065 Uiso 0.224(7) 1 calc R U P B 1
H6QB H -0.2731 -0.4015 0.9705 0.065 Uiso 0.224(7) 1 calc R U P B 1
H6QC H -0.3594 -0.3545 0.9592 0.065 Uiso 0.224(7) 1 calc R U P B 1
C5Z C -0.2714(12) -0.2620(12) 0.9770(7) 0.030(4) Uani 0.276(7) 1 d D U P B 2
H5Z1 H -0.2338 -0.2771 1.0091 0.036 Uiso 0.276(7) 1 calc R U P B 2
H5Z2 H -0.3079 -0.2171 0.9835 0.036 Uiso 0.276(7) 1 calc R U P B 2
C4Z C -0.2243(14) -0.2307(13) 0.9435(9) 0.045(5) Uani 0.276(7) 1 d D U P B 2
H4Z1 H -0.2600 -0.2254 0.9096 0.054 Uiso 0.276(7) 1 calc R U P B 2
H4Z2 H -0.1804 -0.2710 0.9420 0.054 Uiso 0.276(7) 1 calc R U P B 2
C6Z C -0.3192(15) -0.3339(15) 0.9577(10) 0.043(6) Uani 0.276(7) 1 d D U P B 2
H6Z1 H -0.3498 -0.3527 0.9817 0.065 Uiso 0.276(7) 1 calc R U P B 2
H6Z2 H -0.3573 -0.3191 0.9263 0.065 Uiso 0.276(7) 1 calc R U P B 2
H6Z3 H -0.2832 -0.3791 0.9519 0.065 Uiso 0.276(7) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Er1 N2 2.211(5) . ?
Er1 N4 2.217(5) . ?
Er1 N3 2.228(5) . ?
Er1 N1 2.244(4) . ?
Er1 C28 2.653(6) . ?
Er1 C27 2.663(6) . ?
Er1 C2 2.670(6) . ?
Er1 C1 2.702(6) . ?
N1 C3 1.409(7) . ?
N1 C1 1.419(7) . ?
N2 C15 1.408(7) . ?
N2 C2 1.412(7) . ?
N3 C27 1.409(8) . ?
N3 C29 1.411(8) . ?
N4 C28 1.405(7) . ?
N4 C41 1.427(8) . ?
C1 C2 1.358(8) . ?
C1 H1A 1.0000 . ?
C2 H2A 1.0000 . ?
C3 C4 1.406(8) . ?
C3 C8 1.419(8) . ?
C4 C5 1.399(8) . ?
C4 C9 1.554(8) . ?
C5 C6 1.375(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.366(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.391(8) . ?
C7 H7A 0.9500 . ?
C8 C12 1.519(9) . ?
C9 C10 1.532(9) . ?
C9 C11 1.539(8) . ?
C9 H9A 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.483(11) . ?
C12 C14 1.566(11) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.393(8) . ?
C15 C16 1.418(8) . ?
C16 C17 1.395(9) . ?
C16 C21 1.521(8) . ?
C17 C18 1.403(10) . ?
C17 H17A 0.9500 . ?
C18 C19 1.379(10) . ?
C18 H18A 0.9500 . ?
C19 C20 1.389(9) . ?
C19 H19A 0.9500 . ?
C20 C24 1.537(9) . ?
C21 C23 1.514(9) . ?
C21 C22 1.538(8) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.469(10) . ?
C24 C26 1.547(9) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.368(9) . ?
C27 H27A 1.0000 . ?
C28 H28A 1.0000 . ?
C29 C34 1.416(9) . ?
C29 C30 1.430(9) . ?
C30 C31 1.381(9) . ?
C30 C35 1.515(10) . ?
C31 C32 1.382(11) . ?
C31 H31A 0.9500 . ?
C32 C33 1.388(10) . ?
C32 H32A 0.9500 . ?
C33 C34 1.389(10) . ?
C33 H33A 0.9500 . ?
C34 C38 1.531(9) . ?
C35 C36 1.534(9) . ?
C35 C37 1.545(9) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.524(11) . ?
C38 C40 1.562(11) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.416(9) . ?
C41 C46 1.438(9) . ?
C42 C43 1.395(9) . ?
C42 C47 1.500(8) . ?
C43 C44 1.384(10) . ?
C43 H43A 0.9500 . ?
C44 C45 1.388(12) . ?
C44 H44A 0.9500 . ?
C45 C46 1.382(10) . ?
C45 H45A 0.9500 . ?
C46 C50 1.534(11) . ?
C47 C49 1.536(9) . ?
C47 C48 1.550(9) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.506(12) . ?
C50 C51 1.547(12) . ?
C50 H50A 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Li1 O5S 2.048(14) . ?
Li1 O2S 2.117(12) . ?
Li1 O3S 2.119(12) . ?
Li1 O1S 2.137(14) . ?
Li1 O6S 2.155(13) . ?
Li1 O4S 2.158(13) . ?
O1S C2S 1.401(8) . ?
O1S C1S 1.428(8) . ?
O2S C4S 1.409(8) . ?
O2S C3S 1.449(9) . ?
O3S C5S 1.414(8) . ?
O3S C6S 1.427(9) . ?
O4S C8S 1.404(8) . ?
O4S C7S 1.433(9) . ?
O5S C10S 1.390(11) . ?
O5S C9S 1.399(11) . ?
O6S C12S 1.372(12) . ?
O6S C11S 1.490(12) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.523(11) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S C7S 1.497(10) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C10S C11S 1.471(16) . ?
C10S H10D 0.9900 . ?
C10S H10E 0.9900 . ?
C11S H11D 0.9900 . ?
C11S H11E 0.9900 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
C1Q C2Q 1.552(10) . ?
C1Q H1QA 0.9800 . ?
C1Q H1QB 0.9800 . ?
C1Q H1QC 0.9800 . ?
C2Q C3Q 1.541(10) . ?
C2Q H2QA 0.9900 . ?
C2Q H2QB 0.9900 . ?
C3Q C4Q 1.540(10) . ?
C3Q C4Z 1.55(2) . ?
C3Q H3QA 0.9900 . ?
C3Q H3QB 0.9900 . ?
C4Q C5Q 1.534(10) . ?
C4Q H4QA 0.9900 . ?
C4Q H4QB 0.9900 . ?
C5Q C6Q 1.536(10) . ?
C5Q H5QA 0.9900 . ?
C5Q H5QB 0.9900 . ?
C6Q H6QA 0.9800 . ?
C6Q H6QB 0.9800 . ?
C6Q H6QC 0.9800 . ?
C5Z C6Z 1.43(2) . ?
C5Z C4Z 1.45(2) . ?
C5Z H5Z1 0.9900 . ?
C5Z H5Z2 0.9900 . ?
C4Z H4Z1 0.9900 . ?
C4Z H4Z2 0.9900 . ?
C6Z H6Z1 0.9800 . ?
C6Z H6Z2 0.9800 . ?
C6Z H6Z3 0.9800 . ?

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
N2 Er1 N4 120.40(18) . . ?
N2 Er1 N3 118.22(18) . . ?
N4 Er1 N3 85.02(19) . . ?
N2 Er1 N1 84.03(18) . . ?
N4 Er1 N1 118.24(18) . . ?
N3 Er1 N1 135.33(18) . . ?
N2 Er1 C28 147.79(19) . . ?
N4 Er1 C28 31.96(17) . . ?
N3 Er1 C28 59.96(19) . . ?
N1 Er1 C28 120.86(18) . . ?
N2 Er1 C27 146.38(18) . . ?
N4 Er1 C27 59.92(19) . . ?
N3 Er1 C27 31.94(18) . . ?
N1 Er1 C27 127.22(17) . . ?
C28 Er1 C27 29.81(19) . . ?
N2 Er1 C2 31.91(18) . . ?
N4 Er1 C2 147.48(18) . . ?
N3 Er1 C2 120.56(19) . . ?
N1 Er1 C2 59.02(18) . . ?
C28 Er1 C2 179.42(19) . . ?
C27 Er1 C2 150.76(19) . . ?
N2 Er1 C1 59.43(18) . . ?
N4 Er1 C1 146.21(17) . . ?
N3 Er1 C1 126.50(18) . . ?
N1 Er1 C1 31.67(16) . . ?
C28 Er1 C1 150.77(18) . . ?
C27 Er1 C1 141.59(17) . . ?
C2 Er1 C1 29.27(17) . . ?
C3 N1 C1 118.3(4) . . ?
C3 N1 Er1 148.2(4) . . ?
C1 N1 Er1 92.2(3) . . ?
C15 N2 C2 116.7(5) . . ?
C15 N2 Er1 150.1(4) . . ?
C2 N2 Er1 92.3(3) . . ?
C27 N3 C29 114.2(5) . . ?
C27 N3 Er1 91.3(3) . . ?
C29 N3 Er1 150.9(4) . . ?
C28 N4 C41 115.5(5) . . ?
C28 N4 Er1 91.4(4) . . ?
C41 N4 Er1 147.9(4) . . ?
C2 C1 N1 123.7(5) . . ?
C2 C1 Er1 74.1(4) . . ?
N1 C1 Er1 56.1(3) . . ?
C2 C1 H1A 110.3 . . ?
N1 C1 H1A 110.3 . . ?
Er1 C1 H1A 110.3 . . ?
C1 C2 N2 126.3(6) . . ?
C1 C2 Er1 76.7(4) . . ?
N2 C2 Er1 55.8(3) . . ?
C1 C2 H2A 109.0 . . ?
N2 C2 H2A 109.0 . . ?
Er1 C2 H2A 109.0 . . ?
C4 C3 N1 123.4(5) . . ?
C4 C3 C8 118.7(5) . . ?
N1 C3 C8 117.9(5) . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 C9 117.3(5) . . ?
C3 C4 C9 123.3(5) . . ?
C6 C5 C4 121.3(6) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C7 C6 C5 119.7(6) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C8 121.4(7) . . ?
C6 C7 H7A 119.3 . . ?
C8 C7 H7A 119.3 . . ?
C7 C8 C3 119.5(6) . . ?
C7 C8 C12 120.3(6) . . ?
C3 C8 C12 120.1(6) . . ?
C10 C9 C11 109.9(5) . . ?
C10 C9 C4 112.3(5) . . ?
C11 C9 C4 111.6(5) . . ?
C10 C9 H9A 107.6 . . ?
C11 C9 H9A 107.6 . . ?
C4 C9 H9A 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C8 116.5(7) . . ?
C13 C12 C14 113.2(7) . . ?
C8 C12 C14 110.6(6) . . ?
C13 C12 H12A 105.1 . . ?
C8 C12 H12A 105.1 . . ?
C14 C12 H12A 105.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 N2 120.9(5) . . ?
C20 C15 C16 119.3(6) . . ?
N2 C15 C16 119.8(5) . . ?
C17 C16 C15 119.4(6) . . ?
C17 C16 C21 118.5(6) . . ?
C15 C16 C21 122.1(5) . . ?
C16 C17 C18 120.5(7) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C19 C18 C17 119.5(6) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C18 C19 C20 121.0(7) . . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C19 C20 C15 120.3(6) . . ?
C19 C20 C24 119.5(6) . . ?
C15 C20 C24 120.1(6) . . ?
C23 C21 C16 114.3(5) . . ?
C23 C21 C22 111.0(5) . . ?
C16 C21 C22 110.6(5) . . ?
C23 C21 H21A 106.8 . . ?
C16 C21 H21A 106.8 . . ?
C22 C21 H21A 106.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C20 110.9(6) . . ?
C25 C24 C26 112.0(6) . . ?
C20 C24 C26 111.9(6) . . ?
C25 C24 H24A 107.3 . . ?
C20 C24 H24A 107.3 . . ?
C26 C24 H24A 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N3 125.3(6) . . ?
C28 C27 Er1 74.7(4) . . ?
N3 C27 Er1 56.8(3) . . ?
C28 C27 H27A 109.2 . . ?
N3 C27 H27A 109.2 . . ?
Er1 C27 H27A 109.2 . . ?
C27 C28 N4 125.8(6) . . ?
C27 C28 Er1 75.5(4) . . ?
N4 C28 Er1 56.7(3) . . ?
C27 C28 H28A 109.4 . . ?
N4 C28 H28A 109.4 . . ?
Er1 C28 H28A 109.4 . . ?
N3 C29 C34 121.2(5) . . ?
N3 C29 C30 121.0(6) . . ?
C34 C29 C30 117.8(6) . . ?
C31 C30 C29 119.9(7) . . ?
C31 C30 C35 120.1(6) . . ?
C29 C30 C35 119.8(6) . . ?
C30 C31 C32 121.8(7) . . ?
C30 C31 H31A 119.1 . . ?
C32 C31 H31A 119.1 . . ?
C31 C32 C33 118.6(7) . . ?
C31 C32 H32A 120.7 . . ?
C33 C32 H32A 120.7 . . ?
C32 C33 C34 121.8(8) . . ?
C32 C33 H33A 119.1 . . ?
C34 C33 H33A 119.1 . . ?
C33 C34 C29 119.8(7) . . ?
C33 C34 C38 118.6(7) . . ?
C29 C34 C38 121.6(6) . . ?
C30 C35 C36 111.1(6) . . ?
C30 C35 C37 111.7(6) . . ?
C36 C35 C37 109.1(6) . . ?
C30 C35 H35A 108.3 . . ?
C36 C35 H35A 108.3 . . ?
C37 C35 H35A 108.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C34 110.6(6) . . ?
C39 C38 C40 107.4(7) . . ?
C34 C38 C40 115.2(7) . . ?
C39 C38 H38A 107.8 . . ?
C34 C38 H38A 107.8 . . ?
C40 C38 H38A 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N4 120.9(6) . . ?
C42 C41 C46 120.4(6) . . ?
N4 C41 C46 118.7(6) . . ?
C43 C42 C41 118.6(6) . . ?
C43 C42 C47 121.8(6) . . ?
C41 C42 C47 119.7(6) . . ?
C44 C43 C42 121.6(7) . . ?
C44 C43 H43A 119.2 . . ?
C42 C43 H43A 119.2 . . ?
C43 C44 C45 119.1(7) . . ?
C43 C44 H44A 120.5 . . ?
C45 C44 H44A 120.5 . . ?
C46 C45 C44 122.9(7) . . ?
C46 C45 H45A 118.5 . . ?
C44 C45 H45A 118.5 . . ?
C45 C46 C41 117.3(7) . . ?
C45 C46 C50 121.3(7) . . ?
C41 C46 C50 121.3(7) . . ?
C42 C47 C49 111.4(5) . . ?
C42 C47 C48 112.7(6) . . ?
C49 C47 C48 110.2(6) . . ?
C42 C47 H47A 107.4 . . ?
C49 C47 H47A 107.4 . . ?
C48 C47 H47A 107.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C50 C46 112.7(7) . . ?
C52 C50 C51 110.1(7) . . ?
C46 C50 C51 110.8(8) . . ?
C52 C50 H50A 107.7 . . ?
C46 C50 H50A 107.7 . . ?
C51 C50 H50A 107.7 . . ?
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 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O5S Li1 O2S 92.0(5) . . ?
O5S Li1 O3S 92.1(5) . . ?
O2S Li1 O3S 171.1(7) . . ?
O5S Li1 O1S 166.4(7) . . ?
O2S Li1 O1S 79.7(5) . . ?
O3S Li1 O1S 97.6(5) . . ?
O5S Li1 O6S 80.2(5) . . ?
O2S Li1 O6S 96.1(5) . . ?
O3S Li1 O6S 92.4(5) . . ?
O1S Li1 O6S 89.9(5) . . ?
O5S Li1 O4S 100.6(6) . . ?
O2S Li1 O4S 95.6(5) . . ?
O3S Li1 O4S 75.9(4) . . ?
O1S Li1 O4S 91.0(5) . . ?
O6S Li1 O4S 168.3(6) . . ?
C2S O1S C1S 112.0(6) . . ?
C2S O1S Li1 107.7(5) . . ?
C1S O1S Li1 122.5(5) . . ?
C4S O2S C3S 110.6(6) . . ?
C4S O2S Li1 124.4(6) . . ?
C3S O2S Li1 109.5(5) . . ?
C5S O3S C6S 112.1(6) . . ?
C5S O3S Li1 126.8(6) . . ?
C6S O3S Li1 117.4(5) . . ?
C8S O4S C7S 112.6(6) . . ?
C8S O4S Li1 128.2(5) . . ?
C7S O4S Li1 113.0(6) . . ?
C10S O5S C9S 112.7(9) . . ?
C10S O5S Li1 111.2(7) . . ?
C9S O5S Li1 124.7(7) . . ?
C12S O6S C11S 115.8(8) . . ?
C12S O6S Li1 127.3(7) . . ?
C11S O6S Li1 107.9(7) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C3S 107.6(6) . . ?
O1S C2S H2SA 110.2 . . ?
C3S C2S H2SA 110.2 . . ?
O1S C2S H2SB 110.2 . . ?
C3S C2S H2SB 110.2 . . ?
H2SA C2S H2SB 108.5 . . ?
O2S C3S C2S 107.0(6) . . ?
O2S C3S H3SA 110.3 . . ?
C2S C3S H3SA 110.3 . . ?
O2S C3S H3SB 110.3 . . ?
C2S C3S H3SB 110.3 . . ?
H3SA C3S H3SB 108.6 . . ?
O2S C4S H4SA 109.5 . . ?
O2S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
O2S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O3S C5S H5SA 109.5 . . ?
O3S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
O3S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
O3S C6S C7S 109.3(6) . . ?
O3S C6S H6SA 109.8 . . ?
C7S C6S H6SA 109.8 . . ?
O3S C6S H6SB 109.8 . . ?
C7S C6S H6SB 109.8 . . ?
H6SA C6S H6SB 108.3 . . ?
O4S C7S C6S 110.0(7) . . ?
O4S C7S H7SA 109.7 . . ?
C6S C7S H7SA 109.7 . . ?
O4S C7S H7SB 109.7 . . ?
C6S C7S H7SB 109.7 . . ?
H7SA C7S H7SB 108.2 . . ?
O4S C8S H8SA 109.5 . . ?
O4S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
O4S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
O5S C9S H9SA 109.5 . . ?
O5S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
O5S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
O5S C10S C11S 110.1(10) . . ?
O5S C10S H10D 109.6 . . ?
C11S C10S H10D 109.6 . . ?
O5S C10S H10E 109.6 . . ?
C11S C10S H10E 109.6 . . ?
H10D C10S H10E 108.2 . . ?
C10S C11S O6S 109.6(8) . . ?
C10S C11S H11D 109.7 . . ?
O6S C11S H11D 109.7 . . ?
C10S C11S H11E 109.7 . . ?
O6S C11S H11E 109.7 . . ?
H11D C11S H11E 108.2 . . ?
O6S C12S H12B 109.5 . . ?
O6S C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
O6S C12S H12D 109.5 . . ?
H12B C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?
C2Q C1Q H1QA 109.5 . . ?
C2Q C1Q H1QB 109.5 . . ?
H1QA C1Q H1QB 109.5 . . ?
C2Q C1Q H1QC 109.5 . . ?
H1QA C1Q H1QC 109.5 . . ?
H1QB C1Q H1QC 109.5 . . ?
C3Q C2Q C1Q 107.6(10) . . ?
C3Q C2Q H2QA 110.2 . . ?
C1Q C2Q H2QA 110.2 . . ?
C3Q C2Q H2QB 110.2 . . ?
C1Q C2Q H2QB 110.2 . . ?
H2QA C2Q H2QB 108.5 . . ?
C4Q C3Q C2Q 127(2) . . ?
C2Q C3Q C4Z 162(2) . . ?
C4Q C3Q H3QA 105.6 . . ?
C2Q C3Q H3QA 105.6 . . ?
C4Q C3Q H3QB 105.6 . . ?
C2Q C3Q H3QB 105.6 . . ?
H3QA C3Q H3QB 106.1 . . ?
C5Q C4Q C3Q 119.3(19) . . ?
C5Q C4Q H4QA 107.5 . . ?
C3Q C4Q H4QA 107.5 . . ?
C5Q C4Q H4QB 107.5 . . ?
C3Q C4Q H4QB 107.5 . . ?
H4QA C4Q H4QB 107.0 . . ?
C4Q C5Q C6Q 127(2) . . ?
C4Q C5Q H5QA 105.6 . . ?
C6Q C5Q H5QA 105.6 . . ?
C4Q C5Q H5QB 105.6 . . ?
C6Q C5Q H5QB 105.6 . . ?
H5QA C5Q H5QB 106.1 . . ?
C5Q C6Q H6QA 109.5 . . ?
C5Q C6Q H6QB 109.5 . . ?
H6QA C6Q H6QB 109.5 . . ?
C5Q C6Q H6QC 109.5 . . ?
H6QA C6Q H6QC 109.5 . . ?
H6QB C6Q H6QC 109.5 . . ?
C6Z C5Z C4Z 112.6(18) . . ?
C6Z C5Z H5Z1 109.1 . . ?
C4Z C5Z H5Z1 109.1 . . ?
C6Z C5Z H5Z2 109.1 . . ?
C4Z C5Z H5Z2 109.1 . . ?
H5Z1 C5Z H5Z2 107.8 . . ?
C5Z C4Z C3Q 110.8(16) . . ?
C5Z C4Z H4Z1 109.5 . . ?
C3Q C4Z H4Z1 109.5 . . ?
C5Z C4Z H4Z2 109.5 . . ?
C3Q C4Z H4Z2 109.5 . . ?
H4Z1 C4Z H4Z2 108.1 . . ?
C5Z C6Z H6Z1 109.5 . . ?
C5Z C6Z H6Z2 109.5 . . ?
H6Z1 C6Z H6Z2 109.5 . . ?
C5Z C6Z H6Z3 109.5 . . ?
H6Z1 C6Z H6Z3 109.5 . . ?
H6Z2 C6Z H6Z3 109.5 . . ?

_refine_diff_density_max         2.044
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.121

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tbdadli
_database_code_depnum_ccdc_archive 'CCDC 1476449'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C52 H72 N4 Tb, C12 H30 Li O6, 0.5(C4 H10 O2), 0.5(C6 H14)'
_chemical_formula_sum            'C69 H114 Li N4 O7 Tb'
_chemical_formula_weight         1277.50

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'
Li Li -0.0003 0.0001 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   18.126(3)
_cell_length_b                   15.536(3)
_cell_length_c                   26.498(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.529(3)
_cell_angle_gamma                90
_cell_volume                     7115(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      30.07

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.044
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58095
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.539
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12571
_reflns_number_gt                10543
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014/4
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+145.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12571
_refine_ls_number_parameters     927
_refine_ls_number_restraints     537
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0883
_refine_ls_wR_factor_ref         0.2360
_refine_ls_wR_factor_gt          0.2277
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Tb1 Tb 0.71776(2) 0.77991(2) 0.20477(2) 0.01879(9) Uani 1 1 d . . . . .
N1 N 0.6777(4) 0.8122(4) 0.2753(2) 0.0208(14) Uani 1 1 d . . . . .
N2 N 0.6122(4) 0.6984(4) 0.1832(2) 0.0184(14) Uani 1 1 d . . . . .
N3 N 0.7469(3) 0.8518(4) 0.1394(2) 0.0203(14) Uani 1 1 d . . . . .
N4 N 0.8346(4) 0.7271(5) 0.2165(3) 0.0306(16) Uani 1 1 d . . . . .
C1 C 0.6012(4) 0.8121(5) 0.2445(3) 0.0191(16) Uani 1 1 d . . . . .
H1A H 0.5669 0.8508 0.2539 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5710(4) 0.7601(5) 0.2014(3) 0.0204(17) Uani 1 1 d . . . . .
H2A H 0.5178 0.7668 0.1826 0.024 Uiso 1 1 calc R U . . .
C3 C 0.6935(4) 0.8411(5) 0.3271(3) 0.0227(17) Uani 1 1 d . . . . .
C4 C 0.6554(5) 0.8078(5) 0.3615(3) 0.0249(18) Uani 1 1 d . . . . .
C5 C 0.6725(5) 0.8398(6) 0.4126(3) 0.032(2) Uani 1 1 d . . . . .
H5A H 0.6464 0.8167 0.4357 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7256(5) 0.9033(6) 0.4307(3) 0.034(2) Uani 1 1 d . . . . .
H6A H 0.7357 0.9253 0.4656 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7643(6) 0.9348(7) 0.3973(3) 0.039(2) Uani 1 1 d . . . . .
H7A H 0.8027 0.9777 0.4099 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7491(5) 0.9058(6) 0.3457(3) 0.032(2) Uani 1 1 d . . . . .
C9 C 0.5994(5) 0.7330(5) 0.3463(3) 0.031(2) Uani 1 1 d . . . . .
H9A H 0.6015 0.7104 0.3114 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6213(7) 0.6592(6) 0.3867(4) 0.047(3) Uani 1 1 d . . . . .
H10A H 0.6764 0.6461 0.3944 0.071 Uiso 1 1 calc R U . . .
H10B H 0.5907 0.6080 0.3720 0.071 Uiso 1 1 calc R U . . .
H10C H 0.6105 0.6764 0.4193 0.071 Uiso 1 1 calc R U . . .
C11 C 0.5175(6) 0.7601(6) 0.3399(4) 0.047(3) Uani 1 1 d . . . . .
H11A H 0.5013 0.8028 0.3115 0.070 Uiso 1 1 calc R U . . .
H11B H 0.5143 0.7853 0.3731 0.070 Uiso 1 1 calc R U . . .
H11C H 0.4834 0.7098 0.3309 0.070 Uiso 1 1 calc R U . . .
C12 C 0.7939(6) 0.9446(8) 0.3111(4) 0.059(3) Uani 1 1 d . . . . .
H12A H 0.7711 0.9221 0.2743 0.071 Uiso 1 1 calc R U . . .
C13 C 0.8776(7) 0.9200(8) 0.3294(6) 0.079(4) Uani 1 1 d . . . . .
H13A H 0.8827 0.8581 0.3241 0.118 Uiso 1 1 calc R U . . .
H13B H 0.8994 0.9336 0.3671 0.118 Uiso 1 1 calc R U . . .
H13C H 0.9056 0.9521 0.3091 0.118 Uiso 1 1 calc R U . . .
C14 C 0.7889(8) 1.0436(9) 0.3088(5) 0.076(4) Uani 1 1 d . . . . .
H14A H 0.7358 1.0610 0.2900 0.114 Uiso 1 1 calc R U . . .
H14B H 0.8240 1.0658 0.2900 0.114 Uiso 1 1 calc R U . . .
H14C H 0.8038 1.0668 0.3448 0.114 Uiso 1 1 calc R U . . .
C15 C 0.5668(4) 0.6356(5) 0.1495(3) 0.0225(18) Uani 1 1 d . . . . .
C16 C 0.5206(5) 0.5794(5) 0.1674(3) 0.033(2) Uani 1 1 d . . . . .
C17 C 0.4753(5) 0.5198(6) 0.1332(4) 0.035(2) Uani 1 1 d . . . . .
H17A H 0.4438 0.4815 0.1457 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4748(5) 0.5149(6) 0.0814(4) 0.039(2) Uani 1 1 d . . . . .
H18A H 0.4422 0.4750 0.0577 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5233(7) 0.5697(8) 0.0643(4) 0.061(3) Uani 1 1 d . . . . .
H19A H 0.5246 0.5649 0.0289 0.073 Uiso 1 1 calc R U . . .
C20 C 0.5688(4) 0.6299(5) 0.0963(3) 0.034(2) Uani 1 1 d D . . . .
C21 C 0.5238(7) 0.5766(6) 0.2251(4) 0.055(3) Uani 1 1 d . . . . .
H21A H 0.5552 0.6273 0.2426 0.066 Uiso 1 1 calc R U . . .
C22 C 0.4468(9) 0.5851(11) 0.2335(6) 0.086(3) Uani 1 1 d . U . . .
H22A H 0.4217 0.6379 0.2165 0.129 Uiso 1 1 calc R U . . .
H22B H 0.4531 0.5876 0.2715 0.129 Uiso 1 1 calc R U . . .
H22C H 0.4147 0.5353 0.2180 0.129 Uiso 1 1 calc R U . . .
C23 C 0.5638(8) 0.4997(8) 0.2517(4) 0.069(4) Uani 1 1 d . . . . .
H23A H 0.5669 0.5016 0.2893 0.104 Uiso 1 1 calc R U . . .
H23B H 0.6162 0.4979 0.2483 0.104 Uiso 1 1 calc R U . . .
H23C H 0.5352 0.4483 0.2354 0.104 Uiso 1 1 calc R U . . .
C24 C 0.6116(4) 0.6956(5) 0.0722(3) 0.024(3) Uani 0.642(9) 1 d D . P A 1
H24A H 0.6305 0.7414 0.0997 0.029 Uiso 0.642(9) 1 calc R U P A 1
C25 C 0.5702(7) 0.7425(7) 0.0208(3) 0.037(3) Uani 0.642(9) 1 d D . P A 1
H25A H 0.5250 0.7728 0.0249 0.055 Uiso 0.642(9) 1 calc R U P A 1
H25B H 0.5535 0.7007 -0.0080 0.055 Uiso 0.642(9) 1 calc R U P A 1
H25C H 0.6056 0.7842 0.0127 0.055 Uiso 0.642(9) 1 calc R U P A 1
C26 C 0.6837(5) 0.6517(7) 0.0662(5) 0.041(3) Uani 0.642(9) 1 d D . P A 1
H26A H 0.7191 0.6380 0.1012 0.062 Uiso 0.642(9) 1 calc R U P A 1
H26B H 0.7096 0.6903 0.0476 0.062 Uiso 0.642(9) 1 calc R U P A 1
H26C H 0.6688 0.5985 0.0457 0.062 Uiso 0.642(9) 1 calc R U P A 1
C24' C 0.6423(4) 0.6694(9) 0.0899(3) 0.024(3) Uani 0.358(9) 1 d D . P A 2
H24' H 0.6454 0.7295 0.1040 0.029 Uiso 0.358(9) 1 calc R U P A 2
C25' C 0.6250(11) 0.6768(15) 0.0302(3) 0.037(3) Uani 0.358(9) 1 d D . P A 2
H25D H 0.6317 0.6204 0.0155 0.055 Uiso 0.358(9) 1 calc R U P A 2
H25E H 0.6605 0.7183 0.0221 0.055 Uiso 0.358(9) 1 calc R U P A 2
H25F H 0.5716 0.6963 0.0145 0.055 Uiso 0.358(9) 1 calc R U P A 2
C26' C 0.7217(6) 0.6291(12) 0.1137(6) 0.041(3) Uani 0.358(9) 1 d D . P A 2
H26D H 0.7228 0.5721 0.0980 0.062 Uiso 0.358(9) 1 calc R U P A 2
H26E H 0.7323 0.6232 0.1521 0.062 Uiso 0.358(9) 1 calc R U P A 2
H26F H 0.7612 0.6659 0.1064 0.062 Uiso 0.358(9) 1 calc R U P A 2
C27 C 0.8228(4) 0.8650(5) 0.1698(3) 0.0212(17) Uani 1 1 d . . . . .
H27A H 0.8476 0.9172 0.1656 0.025 Uiso 1 1 calc R U . . .
C28 C 0.8634(4) 0.8060(5) 0.2056(3) 0.0269(19) Uani 1 1 d . . . . .
H28A H 0.9154 0.8197 0.2246 0.032 Uiso 1 1 calc R U . . .
C29 C 0.7216(4) 0.8965(5) 0.0923(3) 0.0240(18) Uani 1 1 d . . . . .
C30 C 0.7618(5) 0.9023(6) 0.0545(3) 0.030(2) Uani 1 1 d . . . . .
C31 C 0.7339(5) 0.9508(8) 0.0098(3) 0.046(3) Uani 1 1 d . . . . .
H31A H 0.7638 0.9570 -0.0139 0.055 Uiso 1 1 calc R U . . .
C32 C 0.6637(5) 0.9906(9) -0.0014(4) 0.052(3) Uani 1 1 d . . . . .
H32A H 0.6448 1.0240 -0.0327 0.062 Uiso 1 1 calc R U . . .
C33 C 0.6205(5) 0.9819(7) 0.0330(3) 0.043(3) Uani 1 1 d . . . . .
H33A H 0.5705 1.0071 0.0243 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6489(5) 0.9369(6) 0.0803(3) 0.029(2) Uani 1 1 d . . . . .
C35 C 0.8368(5) 0.8533(7) 0.0613(4) 0.037(2) Uani 1 1 d . . . . .
H35A H 0.8459 0.8162 0.0934 0.044 Uiso 1 1 calc R U . . .
C36 C 0.9068(5) 0.9129(8) 0.0700(4) 0.048(3) Uani 1 1 d . . . . .
H36A H 0.9144 0.9452 0.1030 0.073 Uiso 1 1 calc R U . . .
H36B H 0.8977 0.9531 0.0403 0.073 Uiso 1 1 calc R U . . .
H36C H 0.9530 0.8784 0.0724 0.073 Uiso 1 1 calc R U . . .
C37 C 0.8317(6) 0.7940(9) 0.0143(5) 0.075(4) Uani 1 1 d . . . . .
H37A H 0.7848 0.7588 0.0069 0.113 Uiso 1 1 calc R U . . .
H37B H 0.8772 0.7565 0.0227 0.113 Uiso 1 1 calc R U . . .
H37C H 0.8298 0.8289 -0.0169 0.113 Uiso 1 1 calc R U . . .
C38 C 0.6024(5) 0.9312(7) 0.1185(3) 0.037(2) Uani 1 1 d . . . . .
H38A H 0.6072 0.8711 0.1327 0.044 Uiso 1 1 calc R U . . .
C39 C 0.6387(6) 0.9941(8) 0.1665(4) 0.052(3) Uani 1 1 d . . . . .
H39A H 0.6945 0.9838 0.1804 0.078 Uiso 1 1 calc R U . . .
H39B H 0.6146 0.9836 0.1945 0.078 Uiso 1 1 calc R U . . .
H39C H 0.6295 1.0539 0.1544 0.078 Uiso 1 1 calc R U . . .
C40 C 0.5198(6) 0.9516(10) 0.0979(4) 0.068(4) Uani 1 1 d . . . . .
H40A H 0.4927 0.9043 0.0753 0.101 Uiso 1 1 calc R U . . .
H40B H 0.5130 1.0048 0.0771 0.101 Uiso 1 1 calc R U . . .
H40C H 0.4984 0.9593 0.1274 0.101 Uiso 1 1 calc R U . . .
C41 C 0.8892(5) 0.6639(6) 0.2371(4) 0.037(2) Uani 1 1 d . . . . .
C42 C 0.9332(6) 0.6283(6) 0.2058(3) 0.070(3) Uani 1 1 d D . . . .
C43 C 0.9883(7) 0.5658(8) 0.2294(6) 0.071(3) Uani 1 1 d . U . . .
H43A H 1.0223 0.5453 0.2110 0.085 Uiso 1 1 calc R U . . .
C44 C 0.9945(6) 0.5324(7) 0.2799(6) 0.068(4) Uani 1 1 d . . . . .
H44A H 1.0332 0.4910 0.2957 0.081 Uiso 1 1 calc R U . . .
C45 C 0.9448(5) 0.5598(6) 0.3057(5) 0.048(3) Uani 1 1 d . . . . .
H45A H 0.9453 0.5324 0.3378 0.057 Uiso 1 1 calc R U . . .
C46 C 0.8931(5) 0.6263(5) 0.2868(4) 0.032(2) Uani 1 1 d . . . . .
C47 C 0.9156(8) 0.6521(6) 0.1468(3) 0.034(3) Uani 0.614(9) 1 d D . P B 1
H47A H 0.8708 0.6929 0.1387 0.041 Uiso 0.614(9) 1 calc R U P B 1
C48 C 0.8915(7) 0.5794(5) 0.1062(4) 0.043(4) Uani 0.614(9) 1 d D . P B 1
H48A H 0.8449 0.5513 0.1096 0.064 Uiso 0.614(9) 1 calc R U P B 1
H48B H 0.9335 0.5371 0.1125 0.064 Uiso 0.614(9) 1 calc R U P B 1
H48C H 0.8809 0.6031 0.0704 0.064 Uiso 0.614(9) 1 calc R U P B 1
C49 C 0.9833(7) 0.7026(7) 0.1367(6) 0.040(3) Uani 0.614(9) 1 d D . P B 1
H49A H 1.0268 0.6635 0.1398 0.060 Uiso 0.614(9) 1 calc R U P B 1
H49B H 0.9995 0.7487 0.1630 0.060 Uiso 0.614(9) 1 calc R U P B 1
H49C H 0.9664 0.7275 0.1011 0.060 Uiso 0.614(9) 1 calc R U P B 1
C47' C 0.9566(6) 0.6860(6) 0.1678(4) 0.034(3) Uani 0.386(9) 1 d D . P B 2
H47' H 0.9149 0.7291 0.1527 0.041 Uiso 0.386(9) 1 calc R U P B 2
C48' C 0.9479(10) 0.6112(7) 0.1297(5) 0.043(4) Uani 0.386(9) 1 d D . P B 2
H48D H 0.9440 0.6332 0.0943 0.064 Uiso 0.386(9) 1 calc R U P B 2
H48E H 0.9010 0.5788 0.1283 0.064 Uiso 0.386(9) 1 calc R U P B 2
H48F H 0.9931 0.5734 0.1417 0.064 Uiso 0.386(9) 1 calc R U P B 2
C49' C 1.0350(6) 0.7290(8) 0.1790(8) 0.040(3) Uani 0.386(9) 1 d D . P B 2
H49D H 1.0443 0.7654 0.2105 0.060 Uiso 0.386(9) 1 calc R U P B 2
H49E H 1.0358 0.7646 0.1486 0.060 Uiso 0.386(9) 1 calc R U P B 2
H49F H 1.0754 0.6849 0.1851 0.060 Uiso 0.386(9) 1 calc R U P B 2
C50 C 0.8414(5) 0.6580(6) 0.3170(3) 0.036(2) Uani 1 1 d . . . . .
H50A H 0.8265 0.7184 0.3051 0.043 Uiso 1 1 calc R U . . .
C51 C 0.7682(6) 0.6059(6) 0.3039(4) 0.047(3) Uani 1 1 d . . . . .
H51A H 0.7456 0.6023 0.2654 0.071 Uiso 1 1 calc R U . . .
H51B H 0.7313 0.6335 0.3192 0.071 Uiso 1 1 calc R U . . .
H51C H 0.7800 0.5478 0.3185 0.071 Uiso 1 1 calc R U . . .
C52 C 0.8790(9) 0.6608(10) 0.3763(4) 0.080(4) Uani 1 1 d . . . . .
H52A H 0.8431 0.6867 0.3932 0.121 Uiso 1 1 calc R U . . .
H52B H 0.9263 0.6953 0.3845 0.121 Uiso 1 1 calc R U . . .
H52C H 0.8917 0.6021 0.3897 0.121 Uiso 1 1 calc R U . . .
Li1S Li 0.7669(9) 0.2967(10) 0.1323(7) 0.0381(17) Uani 1 1 d . U . . .
O1S O 0.8818(4) 0.3258(6) 0.1831(2) 0.0346(15) Uani 0.595(4) 1 d D U P C 1
O2S O 0.7720(3) 0.2541(6) 0.2144(3) 0.0378(17) Uani 0.595(4) 1 d D U P C 1
C1S C 0.9457(4) 0.3288(11) 0.1635(4) 0.042(3) Uani 0.595(4) 1 d D U P C 1
H1S1 H 0.9888 0.3584 0.1890 0.064 Uiso 0.595(4) 1 calc R U P C 1
H1S2 H 0.9316 0.3599 0.1297 0.064 Uiso 0.595(4) 1 calc R U P C 1
H1S3 H 0.9615 0.2700 0.1580 0.064 Uiso 0.595(4) 1 calc R U P C 1
C2S C 0.9027(4) 0.2844(7) 0.2326(3) 0.039(2) Uani 0.595(4) 1 d D U P C 1
H2S1 H 0.9485 0.3129 0.2571 0.047 Uiso 0.595(4) 1 calc R U P C 1
H2S2 H 0.9158 0.2234 0.2286 0.047 Uiso 0.595(4) 1 calc R U P C 1
C3S C 0.8339(4) 0.2900(8) 0.2546(3) 0.041(2) Uani 0.595(4) 1 d D U P C 1
H3S1 H 0.8439 0.2567 0.2879 0.049 Uiso 0.595(4) 1 calc R U P C 1
H3S2 H 0.8229 0.3506 0.2615 0.049 Uiso 0.595(4) 1 calc R U P C 1
C4S C 0.7067(4) 0.2523(12) 0.2326(4) 0.046(3) Uani 0.595(4) 1 d D U P C 1
H4S1 H 0.7123 0.2056 0.2584 0.069 Uiso 0.595(4) 1 calc R U P C 1
H4S2 H 0.6602 0.2426 0.2027 0.069 Uiso 0.595(4) 1 calc R U P C 1
H4S3 H 0.7022 0.3073 0.2495 0.069 Uiso 0.595(4) 1 calc R U P C 1
O3S O 0.7317(4) 0.4236(6) 0.1432(3) 0.0318(16) Uani 0.595(4) 1 d D U P C 1
O4S O 0.6549(5) 0.2817(4) 0.1057(4) 0.0323(16) Uani 0.595(4) 1 d D U P C 1
C5S C 0.7649(8) 0.4814(7) 0.1850(4) 0.036(3) Uani 0.595(4) 1 d D U P C 1
H5S1 H 0.7481 0.5401 0.1737 0.053 Uiso 0.595(4) 1 calc R U P C 1
H5S2 H 0.8214 0.4780 0.1945 0.053 Uiso 0.595(4) 1 calc R U P C 1
H5S3 H 0.7482 0.4661 0.2157 0.053 Uiso 0.595(4) 1 calc R U P C 1
C6S C 0.6510(5) 0.4243(7) 0.1335(4) 0.035(2) Uani 0.595(4) 1 d D U P C 1
H6S1 H 0.6300 0.4826 0.1228 0.042 Uiso 0.595(4) 1 calc R U P C 1
H6S2 H 0.6380 0.4075 0.1659 0.042 Uiso 0.595(4) 1 calc R U P C 1
C7S C 0.6168(7) 0.3603(5) 0.0894(4) 0.036(2) Uani 0.595(4) 1 d D U P C 1
H7S1 H 0.5605 0.3540 0.0835 0.043 Uiso 0.595(4) 1 calc R U P C 1
H7S2 H 0.6253 0.3800 0.0560 0.043 Uiso 0.595(4) 1 calc R U P C 1
C8S C 0.6203(8) 0.2102(7) 0.0748(5) 0.036(3) Uani 0.595(4) 1 d D U P C 1
H8S1 H 0.5652 0.2083 0.0719 0.054 Uiso 0.595(4) 1 calc R U P C 1
H8S2 H 0.6454 0.1573 0.0917 0.054 Uiso 0.595(4) 1 calc R U P C 1
H8S3 H 0.6264 0.2153 0.0394 0.054 Uiso 0.595(4) 1 calc R U P C 1
O5S O 0.7989(6) 0.1812(5) 0.1119(3) 0.0422(17) Uani 0.595(4) 1 d D U P C 1
O6S O 0.7907(6) 0.3261(4) 0.0594(3) 0.0395(16) Uani 0.595(4) 1 d D U P C 1
C9S C 0.8163(10) 0.1061(7) 0.1429(6) 0.047(3) Uani 0.595(4) 1 d D U P C 1
H9S1 H 0.7872 0.0575 0.1229 0.070 Uiso 0.595(4) 1 calc R U P C 1
H9S2 H 0.8020 0.1143 0.1754 0.070 Uiso 0.595(4) 1 calc R U P C 1
H9S3 H 0.8719 0.0942 0.1520 0.070 Uiso 0.595(4) 1 calc R U P C 1
C10S C 0.8216(7) 0.1789(7) 0.0656(3) 0.048(2) Uani 0.595(4) 1 d D U P C 1
H10D H 0.8079 0.1226 0.0478 0.057 Uiso 0.595(4) 1 calc R U P C 1
H10E H 0.8784 0.1864 0.0748 0.057 Uiso 0.595(4) 1 calc R U P C 1
C11S C 0.7809(10) 0.2507(5) 0.0289(4) 0.053(2) Uani 0.595(4) 1 d D U P C 1
H11D H 0.8039 0.2579 -0.0004 0.064 Uiso 0.595(4) 1 calc R U P C 1
H11E H 0.7252 0.2374 0.0135 0.064 Uiso 0.595(4) 1 calc R U P C 1
C12S C 0.7700(11) 0.4009(7) 0.0279(5) 0.050(3) Uani 0.595(4) 1 d D U P C 1
H12B H 0.8082 0.4114 0.0092 0.076 Uiso 0.595(4) 1 calc R U P C 1
H12C H 0.7685 0.4503 0.0506 0.076 Uiso 0.595(4) 1 calc R U P C 1
H12D H 0.7188 0.3928 0.0021 0.076 Uiso 0.595(4) 1 calc R U P C 1
O1Q O 0.8712(6) 0.3123(6) 0.1641(5) 0.0346(15) Uani 0.405(4) 1 d D U P C 2
O2Q O 0.7406(5) 0.3966(9) 0.1583(4) 0.0378(17) Uani 0.405(4) 1 d D U P C 2
C1Q C 0.9393(6) 0.2772(13) 0.1573(8) 0.042(3) Uani 0.405(4) 1 d D U P C 2
H1Q1 H 0.9619 0.3184 0.1381 0.064 Uiso 0.405(4) 1 calc R U P C 2
H1Q2 H 0.9270 0.2235 0.1371 0.064 Uiso 0.405(4) 1 calc R U P C 2
H1Q3 H 0.9765 0.2655 0.1920 0.064 Uiso 0.405(4) 1 calc R U P C 2
C2Q C 0.8797(6) 0.3938(7) 0.1881(6) 0.039(2) Uani 0.405(4) 1 d D U P C 2
H2Q1 H 0.8899 0.4374 0.1638 0.047 Uiso 0.405(4) 1 calc R U P C 2
H2Q2 H 0.9241 0.3933 0.2208 0.047 Uiso 0.405(4) 1 calc R U P C 2
C3Q C 0.8059(5) 0.4167(13) 0.2012(5) 0.041(2) Uani 0.405(4) 1 d D U P C 2
H3Q1 H 0.8039 0.3843 0.2329 0.049 Uiso 0.405(4) 1 calc R U P C 2
H3Q2 H 0.8059 0.4789 0.2093 0.049 Uiso 0.405(4) 1 calc R U P C 2
C4Q C 0.6738(6) 0.4244(14) 0.1702(7) 0.046(3) Uani 0.405(4) 1 d D U P C 2
H4Q1 H 0.6798 0.4850 0.1810 0.069 Uiso 0.405(4) 1 calc R U P C 2
H4Q2 H 0.6664 0.3894 0.1990 0.069 Uiso 0.405(4) 1 calc R U P C 2
H4Q3 H 0.6287 0.4183 0.1387 0.069 Uiso 0.405(4) 1 calc R U P C 2
O3Q O 0.6368(7) 0.2796(6) 0.0679(4) 0.0318(16) Uani 0.405(4) 1 d D U P C 2
O4Q O 0.7539(5) 0.3647(7) 0.0478(6) 0.0323(16) Uani 0.405(4) 1 d D U P C 2
C5Q C 0.5928(9) 0.2042(8) 0.0654(9) 0.036(3) Uani 0.405(4) 1 d D U P C 2
H5Q1 H 0.6012 0.1815 0.1012 0.053 Uiso 0.405(4) 1 calc R U P C 2
H5Q2 H 0.6088 0.1611 0.0438 0.053 Uiso 0.405(4) 1 calc R U P C 2
H5Q3 H 0.5378 0.2174 0.0495 0.053 Uiso 0.405(4) 1 calc R U P C 2
C6Q C 0.6224(8) 0.3156(8) 0.0170(4) 0.035(2) Uani 0.405(4) 1 d D U P C 2
H6Q1 H 0.5680 0.3351 0.0034 0.042 Uiso 0.405(4) 1 calc R U P C 2
H6Q2 H 0.6319 0.2725 -0.0078 0.042 Uiso 0.405(4) 1 calc R U P C 2
C7Q C 0.6774(5) 0.3917(7) 0.0226(9) 0.036(2) Uani 0.405(4) 1 d D U P C 2
H7Q1 H 0.6735 0.4153 -0.0128 0.043 Uiso 0.405(4) 1 calc R U P C 2
H7Q2 H 0.6629 0.4377 0.0437 0.043 Uiso 0.405(4) 1 calc R U P C 2
C8Q C 0.8104(7) 0.4273(9) 0.0485(9) 0.036(3) Uani 0.405(4) 1 d D U P C 2
H8Q1 H 0.8492 0.4029 0.0337 0.054 Uiso 0.405(4) 1 calc R U P C 2
H8Q2 H 0.8355 0.4455 0.0851 0.054 Uiso 0.405(4) 1 calc R U P C 2
H8Q3 H 0.7857 0.4770 0.0274 0.054 Uiso 0.405(4) 1 calc R U P C 2
O5Q O 0.7957(9) 0.1829(6) 0.0871(4) 0.0422(17) Uani 0.405(4) 1 d D U P C 2
O6Q O 0.7340(6) 0.1866(7) 0.1634(4) 0.0395(16) Uani 0.405(4) 1 d D U P C 2
C9Q C 0.7970(12) 0.1678(15) 0.0351(4) 0.047(3) Uani 0.405(4) 1 d D U P C 2
H9Q1 H 0.8313 0.1192 0.0349 0.070 Uiso 0.405(4) 1 calc R U P C 2
H9Q2 H 0.8159 0.2193 0.0216 0.070 Uiso 0.405(4) 1 calc R U P C 2
H9Q3 H 0.7446 0.1544 0.0126 0.070 Uiso 0.405(4) 1 calc R U P C 2
C10Q C 0.7911(13) 0.1038(7) 0.1122(4) 0.048(2) Uani 0.405(4) 1 d D U P C 2
H10F H 0.8354 0.0664 0.1122 0.057 Uiso 0.405(4) 1 calc R U P C 2
H10G H 0.7426 0.0734 0.0934 0.057 Uiso 0.405(4) 1 calc R U P C 2
C11Q C 0.7927(8) 0.1248(9) 0.1686(4) 0.053(2) Uani 0.405(4) 1 d D U P C 2
H11F H 0.7822 0.0727 0.1868 0.064 Uiso 0.405(4) 1 calc R U P C 2
H11G H 0.8437 0.1484 0.1890 0.064 Uiso 0.405(4) 1 calc R U P C 2
C12Q C 0.7272(12) 0.2031(15) 0.2142(4) 0.050(3) Uani 0.405(4) 1 d D U P C 2
H12E H 0.7152 0.1495 0.2294 0.076 Uiso 0.405(4) 1 calc R U P C 2
H12F H 0.6857 0.2449 0.2113 0.076 Uiso 0.405(4) 1 calc R U P C 2
H12G H 0.7761 0.2265 0.2370 0.076 Uiso 0.405(4) 1 calc R U P C 2
O1Z O 0.7186(6) 0.2569(6) -0.1133(8) 0.062(3) Uani 0.339(7) 1 d D U P D 1
O2Z O 0.8139(5) 0.1310(10) -0.0675(5) 0.072(4) Uani 0.339(7) 1 d D U P D 1
C1Z C 0.6582(7) 0.3133(10) -0.1123(11) 0.062(5) Uani 0.339(7) 1 d D U P D 1
H1Z1 H 0.6784 0.3721 -0.1058 0.092 Uiso 0.339(7) 1 calc R U P D 1
H1Z2 H 0.6368 0.2961 -0.0840 0.092 Uiso 0.339(7) 1 calc R U P D 1
H1Z3 H 0.6175 0.3110 -0.1464 0.092 Uiso 0.339(7) 1 calc R U P D 1
C2Z C 0.6844(6) 0.1752(6) -0.1171(12) 0.063(3) Uani 0.339(7) 1 d D U P D 1
H2Z1 H 0.6426 0.1680 -0.1509 0.076 Uiso 0.339(7) 1 calc R U P D 1
H2Z2 H 0.6636 0.1641 -0.0872 0.076 Uiso 0.339(7) 1 calc R U P D 1
C3Z C 0.7533(6) 0.1175(10) -0.1146(5) 0.070(4) Uani 0.339(7) 1 d D U P D 1
H3Z1 H 0.7369 0.0565 -0.1166 0.084 Uiso 0.339(7) 1 calc R U P D 1
H3Z2 H 0.7720 0.1296 -0.1453 0.084 Uiso 0.339(7) 1 calc R U P D 1
C4Z C 0.8821(6) 0.0832(11) -0.0612(10) 0.047(5) Uani 0.339(7) 1 d D U P D 1
H4Z1 H 0.9185 0.0947 -0.0262 0.070 Uiso 0.339(7) 1 calc R U P D 1
H4Z2 H 0.9055 0.0999 -0.0886 0.070 Uiso 0.339(7) 1 calc R U P D 1
H4Z3 H 0.8696 0.0217 -0.0645 0.070 Uiso 0.339(7) 1 calc R U P D 1
O1Z' O 0.6596(8) 0.2361(8) -0.0986(4) 0.062(3) Uani 0.161(7) 1 d D U P D 2
O2Z' O 0.7976(5) 0.1752(9) -0.114(2) 0.072(4) Uani 0.161(7) 1 d D U P D 2
C1Z' C 0.7119(9) 0.3040(9) -0.0966(16) 0.062(5) Uani 0.161(7) 1 d D U P D 2
H1Z4 H 0.7315 0.3254 -0.0602 0.092 Uiso 0.161(7) 1 calc R U P D 2
H1Z5 H 0.6853 0.3506 -0.1199 0.092 Uiso 0.161(7) 1 calc R U P D 2
H1Z6 H 0.7551 0.2831 -0.1082 0.092 Uiso 0.161(7) 1 calc R U P D 2
C2Z' C 0.6584(8) 0.1939(9) -0.1458(4) 0.063(3) Uani 0.161(7) 1 d D U P D 2
H2Z3 H 0.6671 0.2344 -0.1722 0.076 Uiso 0.161(7) 1 calc R U P D 2
H2Z4 H 0.6091 0.1627 -0.1614 0.076 Uiso 0.161(7) 1 calc R U P D 2
C3Z' C 0.7261(5) 0.1322(8) -0.1253(18) 0.070(4) Uani 0.161(7) 1 d D U P D 2
H3Z3 H 0.7223 0.1039 -0.0927 0.084 Uiso 0.161(7) 1 calc R U P D 2
H3Z4 H 0.7233 0.0868 -0.1521 0.084 Uiso 0.161(7) 1 calc R U P D 2
C4Z' C 0.8639(7) 0.1226(12) -0.103(2) 0.047(5) Uani 0.161(7) 1 d D U P D 2
H4Z4 H 0.9089 0.1552 -0.0815 0.070 Uiso 0.161(7) 1 calc R U P D 2
H4Z5 H 0.8727 0.1041 -0.1358 0.070 Uiso 0.161(7) 1 calc R U P D 2
H4Z6 H 0.8563 0.0720 -0.0828 0.070 Uiso 0.161(7) 1 calc R U P D 2
C1R C 1.0601(10) 0.8263(16) 0.5211(12) 0.177(16) Uani 0.5 1 d D U P E -1
H1R1 H 1.0883 0.8017 0.4983 0.265 Uiso 0.5 1 calc R U P E -1
H1R2 H 1.0453 0.7801 0.5414 0.265 Uiso 0.5 1 calc R U P E -1
H1R3 H 1.0932 0.8677 0.5456 0.265 Uiso 0.5 1 calc R U P E -1
C2R C 0.9875(8) 0.8718(6) 0.4872(7) 0.057(5) Uani 0.5 1 d D U P E -1
H2R1 H 0.9797 0.8622 0.4489 0.069 Uiso 0.5 1 calc R U P E -1
H2R2 H 0.9409 0.8529 0.4962 0.069 Uiso 0.5 1 calc R U P E -1
C3R C 1.0072(11) 0.9651(5) 0.5025(8) 0.054(5) Uani 0.5 1 d D U P E -1
H3R1 H 1.0579 0.9729 0.4961 0.065 Uiso 0.5 1 calc R U P E -1
H3R2 H 1.0189 0.9643 0.5415 0.065 Uiso 0.5 1 calc R U P E -1
C4R C 0.9679(13) 1.0521(7) 0.4870(6) 0.116(8) Uani 0.5 1 d D U P E -1
H4R1 H 0.9779 1.0738 0.4546 0.139 Uiso 0.5 1 calc R U P E -1
H4R2 H 0.9113 1.0461 0.4798 0.139 Uiso 0.5 1 calc R U P E -1
C5R C 1.000(2) 1.1150(7) 0.5324(6) 0.196(10) Uani 0.5 1 d D U P E -1
H5R1 H 1.0573 1.1137 0.5443 0.235 Uiso 0.5 1 calc R U P E -1
H5R2 H 0.9812 1.1007 0.5627 0.235 Uiso 0.5 1 calc R U P E -1
C6R C 0.9705(12) 1.2033(8) 0.5098(8) 0.056(6) Uani 0.5 1 d D U P E -1
H6R1 H 0.9436 1.1980 0.4719 0.085 Uiso 0.5 1 calc R U P E -1
H6R2 H 1.0143 1.2429 0.5152 0.085 Uiso 0.5 1 calc R U P E -1
H6R3 H 0.9347 1.2257 0.5279 0.085 Uiso 0.5 1 calc R U P E -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Tb1 N4 2.205(7) . ?
Tb1 N2 2.220(6) . ?
Tb1 N3 2.253(7) . ?
Tb1 N1 2.256(6) . ?
N1 C1 1.381(9) . ?
N1 C3 1.390(10) . ?
N2 C2 1.388(10) . ?
N2 C15 1.410(9) . ?
N3 C29 1.380(10) . ?
N3 C27 1.383(9) . ?
N4 C41 1.384(10) . ?
N4 C28 1.396(10) . ?
C1 C2 1.370(10) . ?
C1 H1A 0.9500 . ?
C2 H2A 0.9500 . ?
C3 C4 1.399(11) . ?
C3 C8 1.402(12) . ?
C4 C5 1.387(11) . ?
C4 C9 1.515(11) . ?
C5 C6 1.361(13) . ?
C5 H5A 0.9500 . ?
C6 C7 1.375(13) . ?
C6 H6A 0.9500 . ?
C7 C8 1.385(12) . ?
C7 H7A 0.9500 . ?
C8 C12 1.522(13) . ?
C9 C11 1.502(13) . ?
C9 C10 1.537(12) . ?
C9 H9A 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.497(16) . ?
C12 C14 1.540(18) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.389(12) . ?
C15 C20 1.424(11) . ?
C16 C17 1.381(12) . ?
C16 C21 1.514(13) . ?
C17 C18 1.372(13) . ?
C17 H17A 0.9500 . ?
C18 C19 1.394(14) . ?
C18 H18A 0.9500 . ?
C19 C20 1.360(12) . ?
C19 H19A 0.9500 . ?
C20 C24' 1.522(8) . ?
C20 C24 1.533(8) . ?
C21 C23 1.463(17) . ?
C21 C22 1.483(19) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.525(8) . ?
C24 C25 1.528(8) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24' C26' 1.522(9) . ?
C24' C25' 1.522(9) . ?
C24' H24' 1.0000 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27 C28 1.363(11) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C34 1.407(11) . ?
C29 C30 1.409(12) . ?
C30 C31 1.367(13) . ?
C30 C35 1.520(12) . ?
C31 C32 1.365(14) . ?
C31 H31A 0.9500 . ?
C32 C33 1.375(14) . ?
C32 H32A 0.9500 . ?
C33 C34 1.392(12) . ?
C33 H33A 0.9500 . ?
C34 C38 1.502(12) . ?
C35 C37 1.529(14) . ?
C35 C36 1.530(13) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.466(13) . ?
C38 C39 1.582(14) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.422(13) . ?
C41 C42 1.424(13) . ?
C42 C43 1.399(15) . ?
C42 C47' 1.503(9) . ?
C42 C47 1.545(8) . ?
C43 C44 1.407(19) . ?
C43 H43A 0.9500 . ?
C44 C45 1.354(17) . ?
C44 H44A 0.9500 . ?
C45 C46 1.382(12) . ?
C45 H45A 0.9500 . ?
C46 C50 1.487(14) . ?
C47 C48 1.530(7) . ?
C47 C49 1.545(17) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C47' C49' 1.515(9) . ?
C47' C48' 1.515(9) . ?
C47' H47' 1.0000 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50 C51 1.504(14) . ?
C50 C52 1.515(13) . ?
C50 H50A 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Li1S O2Q 1.82(2) . ?
Li1S O1Q 1.839(18) . ?
Li1S O4S 1.952(17) . ?
Li1S O5S 2.009(18) . ?
Li1S O6Q 2.063(19) . ?
Li1S O3S 2.119(18) . ?
Li1S O6S 2.15(2) . ?
Li1S O1S 2.160(16) . ?
Li1S O2S 2.249(19) . ?
Li1S O5Q 2.28(2) . ?
Li1S O4Q 2.42(2) . ?
Li1S O3Q 2.473(18) . ?
O1S C1S 1.407(6) . ?
O1S C2S 1.408(6) . ?
O2S C4S 1.408(6) . ?
O2S C3S 1.410(6) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.531(7) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
O3S C6S 1.407(8) . ?
O3S C5S 1.411(9) . ?
O4S C7S 1.405(8) . ?
O4S C8S 1.410(9) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S C7S 1.517(9) . ?
C6S H6S1 0.9900 . ?
C6S H6S2 0.9900 . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
O5S C9S 1.407(9) . ?
O5S C10S 1.407(9) . ?
O6S C11S 1.404(9) . ?
O6S C12S 1.414(9) . ?
C9S H9S1 0.9800 . ?
C9S H9S2 0.9800 . ?
C9S H9S3 0.9800 . ?
C10S C11S 1.518(9) . ?
C10S H10D 0.9900 . ?
C10S H10E 0.9900 . ?
C11S H11D 0.9900 . ?
C11S H11E 0.9900 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
O1Q C2Q 1.404(9) . ?
O1Q C1Q 1.410(9) . ?
O2Q C4Q 1.408(9) . ?
O2Q C3Q 1.409(9) . ?
C1Q H1Q1 0.9800 . ?
C1Q H1Q2 0.9800 . ?
C1Q H1Q3 0.9800 . ?
C2Q C3Q 1.521(9) . ?
C2Q H2Q1 0.9900 . ?
C2Q H2Q2 0.9900 . ?
C3Q H3Q1 0.9900 . ?
C3Q H3Q2 0.9900 . ?
C4Q H4Q1 0.9800 . ?
C4Q H4Q2 0.9800 . ?
C4Q H4Q3 0.9800 . ?
O3Q C5Q 1.407(9) . ?
O3Q C6Q 1.411(9) . ?
O4Q C8Q 1.407(9) . ?
O4Q C7Q 1.410(9) . ?
C5Q H5Q1 0.9800 . ?
C5Q H5Q2 0.9800 . ?
C5Q H5Q3 0.9800 . ?
C6Q C7Q 1.525(9) . ?
C6Q H6Q1 0.9900 . ?
C6Q H6Q2 0.9900 . ?
C7Q H7Q1 0.9900 . ?
C7Q H7Q2 0.9900 . ?
C8Q H8Q1 0.9800 . ?
C8Q H8Q2 0.9800 . ?
C8Q H8Q3 0.9800 . ?
O5Q C9Q 1.403(9) . ?
O5Q C10Q 1.412(9) . ?
O6Q C11Q 1.409(9) . ?
O6Q C12Q 1.410(9) . ?
C9Q H9Q1 0.9800 . ?
C9Q H9Q2 0.9800 . ?
C9Q H9Q3 0.9800 . ?
C10Q C11Q 1.522(9) . ?
C10Q H10F 0.9900 . ?
C10Q H10G 0.9900 . ?
C11Q H11F 0.9900 . ?
C11Q H11G 0.9900 . ?
C12Q H12E 0.9800 . ?
C12Q H12F 0.9800 . ?
C12Q H12G 0.9800 . ?
O1Z C2Z 1.402(8) . ?
O1Z C1Z 1.408(9) . ?
O2Z C3Z 1.408(9) . ?
O2Z C4Z 1.408(9) . ?
C1Z H1Z1 0.9800 . ?
C1Z H1Z2 0.9800 . ?
C1Z H1Z3 0.9800 . ?
C2Z C3Z 1.522(9) . ?
C2Z H2Z1 0.9900 . ?
C2Z H2Z2 0.9900 . ?
C3Z H3Z1 0.9900 . ?
C3Z H3Z2 0.9900 . ?
C4Z H4Z1 0.9800 . ?
C4Z H4Z2 0.9800 . ?
C4Z H4Z3 0.9800 . ?
O1Z' C2Z' 1.407(9) . ?
O1Z' C1Z' 1.408(9) . ?
O2Z' C4Z' 1.408(9) . ?
O2Z' C3Z' 1.409(9) . ?
C1Z' H1Z4 0.9800 . ?
C1Z' H1Z5 0.9800 . ?
C1Z' H1Z6 0.9800 . ?
C2Z' C3Z' 1.522(9) . ?
C2Z' H2Z3 0.9900 . ?
C2Z' H2Z4 0.9900 . ?
C3Z' H3Z3 0.9900 . ?
C3Z' H3Z4 0.9900 . ?
C4Z' H4Z4 0.9800 . ?
C4Z' H4Z5 0.9800 . ?
C4Z' H4Z6 0.9800 . ?
C1R C2R 1.525(10) . ?
C1R H1R1 0.9800 . ?
C1R H1R2 0.9800 . ?
C1R H1R3 0.9800 . ?
C2R C3R 1.518(9) . ?
C2R H2R1 0.9900 . ?
C2R H2R2 0.9900 . ?
C3R C4R 1.526(9) . ?
C3R H3R1 0.9900 . ?
C3R H3R2 0.9900 . ?
C4R C5R 1.522(10) . ?
C4R H4R1 0.9900 . ?
C4R H4R2 0.9900 . ?
C5R C6R 1.528(10) . ?
C5R H5R1 0.9900 . ?
C5R H5R2 0.9900 . ?
C6R H6R1 0.9800 . ?
C6R H6R2 0.9800 . ?
C6R H6R3 0.9800 . ?

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
N4 Tb1 N2 122.7(2) . . ?
N4 Tb1 N3 81.7(2) . . ?
N2 Tb1 N3 117.9(2) . . ?
N4 Tb1 N1 120.1(2) . . ?
N2 Tb1 N1 82.7(2) . . ?
N3 Tb1 N1 137.3(2) . . ?
C1 N1 C3 117.1(6) . . ?
C1 N1 Tb1 91.6(4) . . ?
C3 N1 Tb1 150.2(5) . . ?
C2 N2 C15 115.2(6) . . ?
C2 N2 Tb1 91.7(4) . . ?
C15 N2 Tb1 148.4(5) . . ?
C29 N3 C27 117.0(6) . . ?
C29 N3 Tb1 148.5(5) . . ?
C27 N3 Tb1 92.8(4) . . ?
C41 N4 C28 116.0(7) . . ?
C41 N4 Tb1 149.5(6) . . ?
C28 N4 Tb1 92.7(5) . . ?
C2 C1 N1 124.8(7) . . ?
C2 C1 H1A 117.6 . . ?
N1 C1 H1A 117.6 . . ?
C1 C2 N2 125.1(7) . . ?
C1 C2 H2A 117.4 . . ?
N2 C2 H2A 117.4 . . ?
N1 C3 C4 121.9(7) . . ?
N1 C3 C8 119.5(7) . . ?
C4 C3 C8 118.6(7) . . ?
C5 C4 C3 119.6(8) . . ?
C5 C4 C9 118.0(7) . . ?
C3 C4 C9 122.2(7) . . ?
C6 C5 C4 122.1(8) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C7 118.3(8) . . ?
C5 C6 H6A 120.9 . . ?
C7 C6 H6A 120.9 . . ?
C6 C7 C8 122.1(9) . . ?
C6 C7 H7A 119.0 . . ?
C8 C7 H7A 119.0 . . ?
C7 C8 C3 119.3(8) . . ?
C7 C8 C12 118.8(8) . . ?
C3 C8 C12 121.9(7) . . ?
C11 C9 C4 112.1(7) . . ?
C11 C9 C10 109.1(8) . . ?
C4 C9 C10 112.0(7) . . ?
C11 C9 H9A 107.8 . . ?
C4 C9 H9A 107.8 . . ?
C10 C9 H9A 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C8 112.1(10) . . ?
C13 C12 C14 108.1(9) . . ?
C8 C12 C14 112.6(9) . . ?
C13 C12 H12A 108.0 . . ?
C8 C12 H12A 108.0 . . ?
C14 C12 H12A 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N2 121.1(7) . . ?
C16 C15 C20 119.8(7) . . ?
N2 C15 C20 119.1(7) . . ?
C17 C16 C15 119.8(8) . . ?
C17 C16 C21 118.6(8) . . ?
C15 C16 C21 121.4(8) . . ?
C18 C17 C16 121.2(8) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 118.4(8) . . ?
C17 C18 H18A 120.8 . . ?
C19 C18 H18A 120.8 . . ?
C20 C19 C18 122.8(9) . . ?
C20 C19 H19A 118.6 . . ?
C18 C19 H19A 118.6 . . ?
C19 C20 C15 117.9(7) . . ?
C19 C20 C24' 126.5(9) . . ?
C15 C20 C24' 111.6(6) . . ?
C19 C20 C24 119.2(8) . . ?
C15 C20 C24 122.5(7) . . ?
C23 C21 C22 110.7(10) . . ?
C23 C21 C16 111.9(9) . . ?
C22 C21 C16 113.4(10) . . ?
C23 C21 H21A 106.8 . . ?
C22 C21 H21A 106.8 . . ?
C16 C21 H21A 106.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 109.0(8) . . ?
C26 C24 C20 107.6(7) . . ?
C25 C24 C20 120.9(7) . . ?
C26 C24 H24A 106.1 . . ?
C25 C24 H24A 106.1 . . ?
C20 C24 H24A 106.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C24' C26' 122.5(11) . . ?
C20 C24' C25' 103.4(10) . . ?
C26' C24' C25' 109.6(9) . . ?
C20 C24' H24' 106.8 . . ?
C26' C24' H24' 106.8 . . ?
C25' C24' H24' 106.8 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C24' C26' H26D 109.5 . . ?
C24' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C24' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C28 C27 N3 122.6(7) . . ?
C28 C27 H27A 118.7 . . ?
N3 C27 H27A 118.7 . . ?
C27 C28 N4 125.3(7) . . ?
C27 C28 H28A 117.4 . . ?
N4 C28 H28A 117.4 . . ?
N3 C29 C34 117.6(7) . . ?
N3 C29 C30 124.9(7) . . ?
C34 C29 C30 117.4(7) . . ?
C31 C30 C29 121.0(8) . . ?
C31 C30 C35 117.6(8) . . ?
C29 C30 C35 121.3(8) . . ?
C32 C31 C30 121.1(9) . . ?
C32 C31 H31A 119.4 . . ?
C30 C31 H31A 119.4 . . ?
C31 C32 C33 119.4(9) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
C32 C33 C34 121.2(9) . . ?
C32 C33 H33A 119.4 . . ?
C34 C33 H33A 119.4 . . ?
C33 C34 C29 119.6(8) . . ?
C33 C34 C38 120.5(8) . . ?
C29 C34 C38 119.9(7) . . ?
C30 C35 C37 111.9(7) . . ?
C30 C35 C36 112.7(8) . . ?
C37 C35 C36 109.3(8) . . ?
C30 C35 H35A 107.6 . . ?
C37 C35 H35A 107.6 . . ?
C36 C35 H35A 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 C34 116.9(8) . . ?
C40 C38 C39 107.3(9) . . ?
C34 C38 C39 108.9(8) . . ?
C40 C38 H38A 107.8 . . ?
C34 C38 H38A 107.8 . . ?
C39 C38 H38A 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 C46 119.2(8) . . ?
N4 C41 C42 120.3(8) . . ?
C46 C41 C42 119.9(8) . . ?
C43 C42 C41 117.3(8) . . ?
C43 C42 C47' 114.0(10) . . ?
C41 C42 C47' 118.7(8) . . ?
C43 C42 C47 121.4(10) . . ?
C41 C42 C47 121.1(9) . . ?
C42 C43 C44 121.6(11) . . ?
C42 C43 H43A 119.2 . . ?
C44 C43 H43A 119.2 . . ?
C45 C44 C43 119.2(10) . . ?
C45 C44 H44A 120.4 . . ?
C43 C44 H44A 120.4 . . ?
C44 C45 C46 122.3(11) . . ?
C44 C45 H45A 118.8 . . ?
C46 C45 H45A 118.8 . . ?
C45 C46 C41 118.8(9) . . ?
C45 C46 C50 121.4(9) . . ?
C41 C46 C50 119.8(7) . . ?
C48 C47 C42 117.6(8) . . ?
C48 C47 C49 109.1(9) . . ?
C42 C47 C49 111.3(9) . . ?
C48 C47 H47A 106.0 . . ?
C42 C47 H47A 106.0 . . ?
C49 C47 H47A 106.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C42 C47' C49' 124.7(11) . . ?
C42 C47' C48' 89.8(9) . . ?
C49' C47' C48' 111.9(10) . . ?
C42 C47' H47' 109.5 . . ?
C49' C47' H47' 109.5 . . ?
C48' C47' H47' 109.5 . . ?
C47' C48' H48D 109.5 . . ?
C47' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47' C49' H49D 109.5 . . ?
C47' C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C47' C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C46 C50 C51 110.7(8) . . ?
C46 C50 C52 114.1(9) . . ?
C51 C50 C52 110.1(10) . . ?
C46 C50 H50A 107.2 . . ?
C51 C50 H50A 107.2 . . ?
C52 C50 H50A 107.2 . . ?
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 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O2Q Li1S O1Q 93.7(8) . . ?
O4S Li1S O5S 98.6(7) . . ?
O2Q Li1S O6Q 114.5(10) . . ?
O1Q Li1S O6Q 107.8(8) . . ?
O4S Li1S O3S 80.6(6) . . ?
O5S Li1S O3S 172.3(10) . . ?
O4S Li1S O6S 99.8(8) . . ?
O5S Li1S O6S 78.3(7) . . ?
O3S Li1S O6S 94.3(7) . . ?
O4S Li1S O1S 162.3(10) . . ?
O5S Li1S O1S 93.0(7) . . ?
O3S Li1S O1S 89.6(6) . . ?
O6S Li1S O1S 95.6(7) . . ?
O4S Li1S O2S 92.8(7) . . ?
O5S Li1S O2S 93.8(7) . . ?
O3S Li1S O2S 93.9(8) . . ?
O6S Li1S O2S 165.9(8) . . ?
O1S Li1S O2S 73.0(5) . . ?
O2Q Li1S O5Q 170.8(10) . . ?
O1Q Li1S O5Q 88.7(8) . . ?
O6Q Li1S O5Q 73.0(6) . . ?
O2Q Li1S O4Q 90.8(8) . . ?
O1Q Li1S O4Q 99.6(8) . . ?
O6Q Li1S O4Q 140.6(8) . . ?
O5Q Li1S O4Q 80.0(7) . . ?
O2Q Li1S O3Q 92.8(7) . . ?
O1Q Li1S O3Q 164.8(11) . . ?
O6Q Li1S O3Q 81.8(6) . . ?
O5Q Li1S O3Q 82.9(7) . . ?
O4Q Li1S O3Q 66.6(5) . . ?
C1S O1S C2S 109.8(7) . . ?
C1S O1S Li1S 121.6(7) . . ?
C2S O1S Li1S 115.1(7) . . ?
C4S O2S C3S 107.9(7) . . ?
C4S O2S Li1S 123.0(7) . . ?
C3S O2S Li1S 114.1(7) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C3S 107.9(7) . . ?
O1S C2S H2S1 110.1 . . ?
C3S C2S H2S1 110.1 . . ?
O1S C2S H2S2 110.1 . . ?
C3S C2S H2S2 110.1 . . ?
H2S1 C2S H2S2 108.4 . . ?
O2S C3S C2S 104.0(6) . . ?
O2S C3S H3S1 111.0 . . ?
C2S C3S H3S1 111.0 . . ?
O2S C3S H3S2 111.0 . . ?
C2S C3S H3S2 111.0 . . ?
H3S1 C3S H3S2 109.0 . . ?
O2S C4S H4S1 109.5 . . ?
O2S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
O2S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C6S O3S C5S 108.2(9) . . ?
C6S O3S Li1S 108.7(8) . . ?
C5S O3S Li1S 128.6(8) . . ?
C7S O4S C8S 114.6(8) . . ?
C7S O4S Li1S 111.6(8) . . ?
C8S O4S Li1S 122.3(9) . . ?
O3S C5S H5S1 109.5 . . ?
O3S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
O3S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
O3S C6S C7S 107.2(9) . . ?
O3S C6S H6S1 110.3 . . ?
C7S C6S H6S1 110.3 . . ?
O3S C6S H6S2 110.3 . . ?
C7S C6S H6S2 110.3 . . ?
H6S1 C6S H6S2 108.5 . . ?
O4S C7S C6S 106.5(8) . . ?
O4S C7S H7S1 110.4 . . ?
C6S C7S H7S1 110.4 . . ?
O4S C7S H7S2 110.4 . . ?
C6S C7S H7S2 110.4 . . ?
H7S1 C7S H7S2 108.6 . . ?
O4S C8S H8S1 109.5 . . ?
O4S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
O4S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
C9S O5S C10S 114.5(10) . . ?
C9S O5S Li1S 128.0(10) . . ?
C10S O5S Li1S 116.1(8) . . ?
C11S O6S C12S 112.4(9) . . ?
C11S O6S Li1S 108.4(9) . . ?
C12S O6S Li1S 128.0(10) . . ?
O5S C9S H9S1 109.5 . . ?
O5S C9S H9S2 109.5 . . ?
H9S1 C9S H9S2 109.5 . . ?
O5S C9S H9S3 109.5 . . ?
H9S1 C9S H9S3 109.5 . . ?
H9S2 C9S H9S3 109.5 . . ?
O5S C10S C11S 109.1(10) . . ?
O5S C10S H10D 109.9 . . ?
C11S C10S H10D 109.9 . . ?
O5S C10S H10E 109.9 . . ?
C11S C10S H10E 109.9 . . ?
H10D C10S H10E 108.3 . . ?
O6S C11S C10S 106.9(9) . . ?
O6S C11S H11D 110.3 . . ?
C10S C11S H11D 110.3 . . ?
O6S C11S H11E 110.3 . . ?
C10S C11S H11E 110.3 . . ?
H11D C11S H11E 108.6 . . ?
O6S C12S H12B 109.5 . . ?
O6S C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
O6S C12S H12D 109.5 . . ?
H12B C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?
C2Q O1Q C1Q 115.1(12) . . ?
C2Q O1Q Li1S 106.5(9) . . ?
C1Q O1Q Li1S 135.2(11) . . ?
C4Q O2Q C3Q 108.8(10) . . ?
C4Q O2Q Li1S 133.5(13) . . ?
C3Q O2Q Li1S 104.0(11) . . ?
O1Q C1Q H1Q1 109.5 . . ?
O1Q C1Q H1Q2 109.5 . . ?
H1Q1 C1Q H1Q2 109.5 . . ?
O1Q C1Q H1Q3 109.5 . . ?
H1Q1 C1Q H1Q3 109.5 . . ?
H1Q2 C1Q H1Q3 109.5 . . ?
O1Q C2Q C3Q 109.3(11) . . ?
O1Q C2Q H2Q1 109.8 . . ?
C3Q C2Q H2Q1 109.8 . . ?
O1Q C2Q H2Q2 109.8 . . ?
C3Q C2Q H2Q2 109.8 . . ?
H2Q1 C2Q H2Q2 108.3 . . ?
O2Q C3Q C2Q 110.3(10) . . ?
O2Q C3Q H3Q1 109.6 . . ?
C2Q C3Q H3Q1 109.6 . . ?
O2Q C3Q H3Q2 109.6 . . ?
C2Q C3Q H3Q2 109.6 . . ?
H3Q1 C3Q H3Q2 108.1 . . ?
O2Q C4Q H4Q1 109.5 . . ?
O2Q C4Q H4Q2 109.5 . . ?
H4Q1 C4Q H4Q2 109.5 . . ?
O2Q C4Q H4Q3 109.5 . . ?
H4Q1 C4Q H4Q3 109.5 . . ?
H4Q2 C4Q H4Q3 109.5 . . ?
C5Q O3Q C6Q 110.2(12) . . ?
C5Q O3Q Li1S 122.1(10) . . ?
C6Q O3Q Li1S 118.7(9) . . ?
C8Q O4Q C7Q 114.1(10) . . ?
C8Q O4Q Li1S 114.9(12) . . ?
C7Q O4Q Li1S 112.0(12) . . ?
O3Q C5Q H5Q1 109.5 . . ?
O3Q C5Q H5Q2 109.5 . . ?
H5Q1 C5Q H5Q2 109.5 . . ?
O3Q C5Q H5Q3 109.5 . . ?
H5Q1 C5Q H5Q3 109.5 . . ?
H5Q2 C5Q H5Q3 109.5 . . ?
O3Q C6Q C7Q 106.7(11) . . ?
O3Q C6Q H6Q1 110.4 . . ?
C7Q C6Q H6Q1 110.4 . . ?
O3Q C6Q H6Q2 110.4 . . ?
C7Q C6Q H6Q2 110.4 . . ?
H6Q1 C6Q H6Q2 108.6 . . ?
O4Q C7Q C6Q 109.6(10) . . ?
O4Q C7Q H7Q1 109.7 . . ?
C6Q C7Q H7Q1 109.7 . . ?
O4Q C7Q H7Q2 109.7 . . ?
C6Q C7Q H7Q2 109.7 . . ?
H7Q1 C7Q H7Q2 108.2 . . ?
O4Q C8Q H8Q1 109.5 . . ?
O4Q C8Q H8Q2 109.5 . . ?
H8Q1 C8Q H8Q2 109.5 . . ?
O4Q C8Q H8Q3 109.5 . . ?
H8Q1 C8Q H8Q3 109.5 . . ?
H8Q2 C8Q H8Q3 109.5 . . ?
C9Q O5Q C10Q 109.7(12) . . ?
C9Q O5Q Li1S 135.9(12) . . ?
C10Q O5Q Li1S 111.8(9) . . ?
C11Q O6Q C12Q 108.2(12) . . ?
C11Q O6Q Li1S 107.6(10) . . ?
C12Q O6Q Li1S 110.5(12) . . ?
O5Q C9Q H9Q1 109.5 . . ?
O5Q C9Q H9Q2 109.5 . . ?
H9Q1 C9Q H9Q2 109.5 . . ?
O5Q C9Q H9Q3 109.5 . . ?
H9Q1 C9Q H9Q3 109.5 . . ?
H9Q2 C9Q H9Q3 109.5 . . ?
O5Q C10Q C11Q 106.8(10) . . ?
O5Q C10Q H10F 110.4 . . ?
C11Q C10Q H10F 110.4 . . ?
O5Q C10Q H10G 110.4 . . ?
C11Q C10Q H10G 110.4 . . ?
H10F C10Q H10G 108.6 . . ?
O6Q C11Q C10Q 105.1(11) . . ?
O6Q C11Q H11F 110.7 . . ?
C10Q C11Q H11F 110.7 . . ?
O6Q C11Q H11G 110.7 . . ?
C10Q C11Q H11G 110.7 . . ?
H11F C11Q H11G 108.8 . . ?
O6Q C12Q H12E 109.5 . . ?
O6Q C12Q H12F 109.5 . . ?
H12E C12Q H12F 109.5 . . ?
O6Q C12Q H12G 109.5 . . ?
H12E C12Q H12G 109.5 . . ?
H12F C12Q H12G 109.5 . . ?
C2Z O1Z C1Z 103.6(11) . . ?
C3Z O2Z C4Z 116.7(13) . . ?
O1Z C1Z H1Z1 109.5 . . ?
O1Z C1Z H1Z2 109.5 . . ?
H1Z1 C1Z H1Z2 109.5 . . ?
O1Z C1Z H1Z3 109.5 . . ?
H1Z1 C1Z H1Z3 109.5 . . ?
H1Z2 C1Z H1Z3 109.5 . . ?
O1Z C2Z C3Z 101.0(10) . . ?
O1Z C2Z H2Z1 111.6 . . ?
C3Z C2Z H2Z1 111.6 . . ?
O1Z C2Z H2Z2 111.6 . . ?
C3Z C2Z H2Z2 111.6 . . ?
H2Z1 C2Z H2Z2 109.4 . . ?
O2Z C3Z C2Z 111.2(12) . . ?
O2Z C3Z H3Z1 109.4 . . ?
C2Z C3Z H3Z1 109.4 . . ?
O2Z C3Z H3Z2 109.4 . . ?
C2Z C3Z H3Z2 109.4 . . ?
H3Z1 C3Z H3Z2 108.0 . . ?
O2Z C4Z H4Z1 109.5 . . ?
O2Z C4Z H4Z2 109.5 . . ?
H4Z1 C4Z H4Z2 109.5 . . ?
O2Z C4Z H4Z3 109.5 . . ?
H4Z1 C4Z H4Z3 109.5 . . ?
H4Z2 C4Z H4Z3 109.5 . . ?
C2Z' O1Z' C1Z' 102.3(17) . . ?
C4Z' O2Z' C3Z' 116.2(12) . . ?
O1Z' C1Z' H1Z4 109.5 . . ?
O1Z' C1Z' H1Z5 109.5 . . ?
H1Z4 C1Z' H1Z5 109.5 . . ?
O1Z' C1Z' H1Z6 109.5 . . ?
H1Z4 C1Z' H1Z6 109.5 . . ?
H1Z5 C1Z' H1Z6 109.5 . . ?
O1Z' C2Z' C3Z' 100.4(17) . . ?
O1Z' C2Z' H2Z3 111.7 . . ?
C3Z' C2Z' H2Z3 111.7 . . ?
O1Z' C2Z' H2Z4 111.7 . . ?
C3Z' C2Z' H2Z4 111.7 . . ?
H2Z3 C2Z' H2Z4 109.5 . . ?
O2Z' C3Z' C2Z' 111.6(11) . . ?
O2Z' C3Z' H3Z3 109.3 . . ?
C2Z' C3Z' H3Z3 109.3 . . ?
O2Z' C3Z' H3Z4 109.3 . . ?
C2Z' C3Z' H3Z4 109.3 . . ?
H3Z3 C3Z' H3Z4 108.0 . . ?
O2Z' C4Z' H4Z4 109.5 . . ?
O2Z' C4Z' H4Z5 109.5 . . ?
H4Z4 C4Z' H4Z5 109.5 . . ?
O2Z' C4Z' H4Z6 109.5 . . ?
H4Z4 C4Z' H4Z6 109.5 . . ?
H4Z5 C4Z' H4Z6 109.5 . . ?
C2R C1R H1R1 109.5 . . ?
C2R C1R H1R2 109.5 . . ?
H1R1 C1R H1R2 109.5 . . ?
C2R C1R H1R3 109.5 . . ?
H1R1 C1R H1R3 109.5 . . ?
H1R2 C1R H1R3 109.5 . . ?
C3R C2R C1R 101.2(14) . . ?
C3R C2R H2R1 111.5 . . ?
C1R C2R H2R1 111.5 . . ?
C3R C2R H2R2 111.5 . . ?
C1R C2R H2R2 111.5 . . ?
H2R1 C2R H2R2 109.4 . . ?
C2R C3R C4R 136.1(13) . . ?
C2R C3R H3R1 103.1 . . ?
C4R C3R H3R1 103.1 . . ?
C2R C3R H3R2 103.1 . . ?
C4R C3R H3R2 103.1 . . ?
H3R1 C3R H3R2 105.1 . . ?
C5R C4R C3R 108.7(11) . . ?
C5R C4R H4R1 110.0 . . ?
C3R C4R H4R1 110.0 . . ?
C5R C4R H4R2 110.0 . . ?
C3R C4R H4R2 110.0 . . ?
H4R1 C4R H4R2 108.3 . . ?
C4R C5R C6R 105.1(11) . . ?
C4R C5R H5R1 110.7 . . ?
C6R C5R H5R1 110.7 . . ?
C4R C5R H5R2 110.7 . . ?
C6R C5R H5R2 110.7 . . ?
H5R1 C5R H5R2 108.8 . . ?
C5R C6R H6R1 109.5 . . ?
C5R C6R H6R2 109.5 . . ?
H6R1 C6R H6R2 109.5 . . ?
C5R C6R H6R3 109.5 . . ?
H6R1 C6R H6R3 109.5 . . ?
H6R2 C6R H6R3 109.5 . . ?

_refine_diff_density_max         1.580
_refine_diff_density_min         -3.226
_refine_diff_density_rms         0.155

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dydadlidme
_database_code_depnum_ccdc_archive 'CCDC 1461678'
_audit_update_record             
;
2016-03-09 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H102 Dy Li N4 O6, 0.471(C4 H10 O2)'
_chemical_formula_sum            'C65.89 H106.71 Dy Li N4 O6.94'
_chemical_formula_weight         1235.40

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'
Li Li -0.0003 0.0001 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.12320(10)
_cell_length_b                   17.39480(10)
_cell_length_c                   24.3737(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6835.84(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    54486
_cell_measurement_theta_min      3.5020
_cell_measurement_theta_max      31.6720

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             2618
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    1.143
_shelx_estimated_absorpt_T_min   0.599
_shelx_estimated_absorpt_T_max   0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8915
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            159230
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.030
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19899
_reflns_number_gt                18560
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+11.9238P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 8130 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19899
_refine_ls_number_parameters     906
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Dy1 Dy 0.78251(2) 0.51375(2) 0.42964(2) 0.02180(3) Uani 1 1 d . . . . .
N1 N 0.6998(2) 0.60120(19) 0.39203(14) 0.0268(7) Uani 1 1 d D . . . .
N2 N 0.7971(2) 0.60380(18) 0.49497(13) 0.0251(7) Uani 1 1 d D . . . .
C1 C 0.7532(3) 0.6620(2) 0.40847(18) 0.0302(9) Uani 1 1 d . . . . .
H1A H 0.761(3) 0.704(3) 0.380(2) 0.036 Uiso 1 1 d . U . . .
C2 C 0.7978(3) 0.6628(2) 0.45546(17) 0.0285(9) Uani 1 1 d . . . . .
H2A H 0.832(3) 0.701(3) 0.461(2) 0.034 Uiso 1 1 d . U . . .
C3 C 0.6390(2) 0.6225(2) 0.35212(13) 0.0260(9) Uani 0.654(4) 1 d DG . P A 1
C4 C 0.6372(3) 0.5835(2) 0.30240(15) 0.0310(9) Uani 0.654(4) 1 d DG . P A 1
C5 C 0.5758(3) 0.5998(3) 0.26412(14) 0.0371(10) Uani 0.654(4) 1 d G . P A 1
H5A H 0.5746 0.5731 0.2301 0.045 Uiso 0.654(4) 1 calc R U P A 1
C6 C 0.5162(3) 0.6552(4) 0.27557(17) 0.0434(15) Uani 0.654(4) 1 d G . P A 1
H6A H 0.4742 0.6664 0.2494 0.052 Uiso 0.654(4) 1 calc R U P A 1
C7 C 0.5180(3) 0.6943(3) 0.32529(19) 0.0415(17) Uani 0.654(4) 1 d G . P A 1
H7A H 0.4772 0.7322 0.3331 0.050 Uiso 0.654(4) 1 calc R U P A 1
C8 C 0.5794(2) 0.6780(2) 0.36357(14) 0.0308(14) Uani 0.654(4) 1 d DG . P A 1
C9 C 0.7004(4) 0.5197(3) 0.2888(2) 0.0337(14) Uani 0.654(4) 1 d D . P A 1
H9A H 0.7505 0.5278 0.3123 0.040 Uiso 0.654(4) 1 calc R U P A 1
C10 C 0.7280(5) 0.5197(6) 0.2290(2) 0.065(3) Uani 0.654(4) 1 d D . P A 1
H10A H 0.7726 0.4821 0.2240 0.098 Uiso 0.654(4) 1 calc R U P A 1
H10B H 0.7482 0.5710 0.2191 0.098 Uiso 0.654(4) 1 calc R U P A 1
H10C H 0.6809 0.5061 0.2055 0.098 Uiso 0.654(4) 1 calc R U P A 1
C11 C 0.6647(5) 0.4410(4) 0.3022(3) 0.0479(18) Uani 0.654(4) 1 d D . P A 1
H11A H 0.7083 0.4021 0.2989 0.072 Uiso 0.654(4) 1 calc R U P A 1
H11B H 0.6197 0.4291 0.2765 0.072 Uiso 0.654(4) 1 calc R U P A 1
H11C H 0.6430 0.4411 0.3397 0.072 Uiso 0.654(4) 1 calc R U P A 1
C12 C 0.5770(4) 0.7187(4) 0.4196(2) 0.0406(15) Uani 0.654(4) 1 d D . P A 1
H12A H 0.6180 0.6926 0.4441 0.049 Uiso 0.654(4) 1 calc R U P A 1
C13 C 0.4925(4) 0.7132(6) 0.4466(3) 0.055(2) Uani 0.654(4) 1 d D . P A 1
H13A H 0.4940 0.7392 0.4823 0.082 Uiso 0.654(4) 1 calc R U P A 1
H13B H 0.4779 0.6590 0.4520 0.082 Uiso 0.654(4) 1 calc R U P A 1
H13C H 0.4509 0.7378 0.4232 0.082 Uiso 0.654(4) 1 calc R U P A 1
C14 C 0.6027(5) 0.8026(4) 0.4142(4) 0.056(2) Uani 0.654(4) 1 d D . P A 1
H14A H 0.5652 0.8288 0.3887 0.084 Uiso 0.654(4) 1 calc R U P A 1
H14B H 0.6596 0.8054 0.4001 0.084 Uiso 0.654(4) 1 calc R U P A 1
H14C H 0.5999 0.8275 0.4502 0.084 Uiso 0.654(4) 1 calc R U P A 1
C3' C 0.6324(3) 0.6112(4) 0.3548(2) 0.0260(9) Uani 0.346(4) 1 d DG . P A 2
C4' C 0.6424(4) 0.5882(5) 0.3006(3) 0.0310(9) Uani 0.346(4) 1 d DG . P A 2
C5' C 0.5802(6) 0.6025(7) 0.2625(2) 0.0371(10) Uani 0.346(4) 1 d G . P A 2
H5'A H 0.5870 0.5868 0.2254 0.045 Uiso 0.346(4) 1 calc R U P A 2
C6' C 0.5079(5) 0.6398(7) 0.2786(3) 0.0434(15) Uani 0.346(4) 1 d G . P A 2
H6'A H 0.4654 0.6496 0.2526 0.052 Uiso 0.346(4) 1 calc R U P A 2
C7' C 0.4979(4) 0.6628(6) 0.3328(3) 0.0415(17) Uani 0.346(4) 1 d G . P A 2
H7'A H 0.4486 0.6883 0.3438 0.050 Uiso 0.346(4) 1 calc R U P A 2
C8' C 0.5602(4) 0.6485(5) 0.3709(2) 0.0308(14) Uani 0.346(4) 1 d DG . P A 2
C9' C 0.7223(6) 0.5470(5) 0.2818(3) 0.0337(14) Uani 0.346(4) 1 d D . P A 2
H9'A H 0.7672 0.5605 0.3084 0.040 Uiso 0.346(4) 1 calc R U P A 2
C10' C 0.7556(10) 0.5619(9) 0.2241(4) 0.065(3) Uani 0.346(4) 1 d D . P A 2
H10D H 0.8112 0.5396 0.2206 0.098 Uiso 0.346(4) 1 calc R U P A 2
H10E H 0.7585 0.6174 0.2175 0.098 Uiso 0.346(4) 1 calc R U P A 2
H10F H 0.7185 0.5382 0.1970 0.098 Uiso 0.346(4) 1 calc R U P A 2
C11' C 0.7076(10) 0.4598(5) 0.2856(6) 0.0479(18) Uani 0.346(4) 1 d D . P A 2
H11D H 0.7598 0.4326 0.2787 0.072 Uiso 0.346(4) 1 calc R U P A 2
H11E H 0.6664 0.4443 0.2582 0.072 Uiso 0.346(4) 1 calc R U P A 2
H11F H 0.6872 0.4469 0.3223 0.072 Uiso 0.346(4) 1 calc R U P A 2
C12' C 0.5450(5) 0.6751(5) 0.4305(4) 0.0406(15) Uani 0.346(4) 1 d D . P A 2
H12B H 0.5871 0.6493 0.4543 0.049 Uiso 0.346(4) 1 calc R U P A 2
C13' C 0.4597(6) 0.6528(8) 0.4517(6) 0.055(2) Uani 0.346(4) 1 d D . P A 2
H13D H 0.4540 0.6695 0.4899 0.082 Uiso 0.346(4) 1 calc R U P A 2
H13E H 0.4531 0.5969 0.4496 0.082 Uiso 0.346(4) 1 calc R U P A 2
H13F H 0.4170 0.6777 0.4293 0.082 Uiso 0.346(4) 1 calc R U P A 2
C14' C 0.5572(9) 0.7613(5) 0.4362(7) 0.056(2) Uani 0.346(4) 1 d D . P A 2
H14D H 0.5527 0.7758 0.4749 0.084 Uiso 0.346(4) 1 calc R U P A 2
H14E H 0.5146 0.7883 0.4149 0.084 Uiso 0.346(4) 1 calc R U P A 2
H14F H 0.6123 0.7754 0.4224 0.084 Uiso 0.346(4) 1 calc R U P A 2
C15 C 0.8117(3) 0.6238(2) 0.55093(15) 0.0238(8) Uani 0.497(4) 1 d DG . P B 1
C16 C 0.7792(3) 0.6884(3) 0.5768(2) 0.0279(8) Uani 0.497(4) 1 d DG . P B 1
C17 C 0.8000(4) 0.7042(3) 0.6310(2) 0.0296(9) Uani 0.497(4) 1 d G . P B 1
H17A H 0.7779 0.7483 0.6487 0.036 Uiso 0.497(4) 1 calc R U P B 1
C18 C 0.8533(4) 0.6554(4) 0.65930(17) 0.0340(12) Uani 0.497(4) 1 d G . P B 1
H18A H 0.8675 0.6662 0.6963 0.041 Uiso 0.497(4) 1 calc R U P B 1
C19 C 0.8857(4) 0.5908(4) 0.63342(19) 0.0316(15) Uani 0.497(4) 1 d G . P B 1
H19A H 0.9221 0.5575 0.6528 0.038 Uiso 0.497(4) 1 calc R U P B 1
C20 C 0.8649(3) 0.5751(3) 0.57923(19) 0.0244(11) Uani 0.497(4) 1 d DG . P B 1
C21 C 0.7159(4) 0.7413(4) 0.5478(3) 0.0316(14) Uani 0.497(4) 1 d D . P B 1
H21A H 0.7012 0.7189 0.5113 0.038 Uiso 0.497(4) 1 calc R U P B 1
C22 C 0.6380(5) 0.7470(7) 0.5830(4) 0.051(2) Uani 0.497(4) 1 d D . P B 1
H22A H 0.5968 0.7790 0.5643 0.076 Uiso 0.497(4) 1 calc R U P B 1
H22B H 0.6520 0.7702 0.6185 0.076 Uiso 0.497(4) 1 calc R U P B 1
H22C H 0.6151 0.6955 0.5889 0.076 Uiso 0.497(4) 1 calc R U P B 1
C23 C 0.7533(6) 0.8213(5) 0.5396(5) 0.046(2) Uani 0.497(4) 1 d D . P B 1
H23A H 0.7088 0.8586 0.5336 0.069 Uiso 0.497(4) 1 calc R U P B 1
H23B H 0.7901 0.8206 0.5076 0.069 Uiso 0.497(4) 1 calc R U P B 1
H23C H 0.7851 0.8357 0.5723 0.069 Uiso 0.497(4) 1 calc R U P B 1
C24 C 0.9024(4) 0.5030(4) 0.5518(3) 0.0292(15) Uani 0.497(4) 1 d D . P B 1
H24A H 0.8580 0.4823 0.5272 0.035 Uiso 0.497(4) 1 calc R U P B 1
C25 C 0.9252(8) 0.4379(5) 0.5901(4) 0.053(2) Uani 0.497(4) 1 d D . P B 1
H25A H 0.9402 0.3924 0.5685 0.080 Uiso 0.497(4) 1 calc R U P B 1
H25B H 0.8778 0.4258 0.6137 0.080 Uiso 0.497(4) 1 calc R U P B 1
H25C H 0.9725 0.4533 0.6128 0.080 Uiso 0.497(4) 1 calc R U P B 1
C26 C 0.9742(6) 0.5242(7) 0.5143(4) 0.058(2) Uani 0.497(4) 1 d D . P B 1
H26A H 0.9869 0.4808 0.4901 0.087 Uiso 0.497(4) 1 calc R U P B 1
H26B H 1.0231 0.5366 0.5365 0.087 Uiso 0.497(4) 1 calc R U P B 1
H26C H 0.9589 0.5690 0.4921 0.087 Uiso 0.497(4) 1 calc R U P B 1
C15' C 0.8230(2) 0.6214(2) 0.54952(15) 0.0238(8) Uani 0.503(4) 1 d DG . P B 2
C16' C 0.7826(3) 0.6794(3) 0.5782(2) 0.0279(8) Uani 0.503(4) 1 d DG . P B 2
C17' C 0.8055(4) 0.6961(3) 0.6318(2) 0.0296(9) Uani 0.503(4) 1 d G . P B 2
H17B H 0.7779 0.7358 0.6514 0.036 Uiso 0.503(4) 1 calc R U P B 2
C18' C 0.8687(4) 0.6546(4) 0.65690(17) 0.0340(12) Uani 0.503(4) 1 d G . P B 2
H18B H 0.8843 0.6660 0.6936 0.041 Uiso 0.503(4) 1 calc R U P B 2
C19' C 0.9091(3) 0.5966(4) 0.6283(2) 0.0316(15) Uani 0.503(4) 1 d G . P B 2
H19B H 0.9523 0.5682 0.6454 0.038 Uiso 0.503(4) 1 calc R U P B 2
C20' C 0.8862(3) 0.5799(3) 0.57456(19) 0.0244(11) Uani 0.503(4) 1 d DG . P B 2
C21' C 0.7036(4) 0.7222(4) 0.5587(3) 0.0316(14) Uani 0.503(4) 1 d D . P B 2
H21B H 0.6871 0.6975 0.5233 0.038 Uiso 0.503(4) 1 calc R U P B 2
C22' C 0.6283(5) 0.7158(7) 0.5963(4) 0.051(2) Uani 0.503(4) 1 d D . P B 2
H22D H 0.5795 0.7369 0.5776 0.076 Uiso 0.503(4) 1 calc R U P B 2
H22E H 0.6386 0.7448 0.6301 0.076 Uiso 0.503(4) 1 calc R U P B 2
H22F H 0.6185 0.6617 0.6052 0.076 Uiso 0.503(4) 1 calc R U P B 2
C23' C 0.7206(7) 0.8067(4) 0.5452(4) 0.046(2) Uani 0.503(4) 1 d D . P B 2
H23D H 0.6733 0.8282 0.5252 0.069 Uiso 0.503(4) 1 calc R U P B 2
H23E H 0.7706 0.8105 0.5226 0.069 Uiso 0.503(4) 1 calc R U P B 2
H23F H 0.7288 0.8355 0.5794 0.069 Uiso 0.503(4) 1 calc R U P B 2
C24' C 0.9311(4) 0.5126(4) 0.5459(3) 0.0292(15) Uani 0.503(4) 1 d D . P B 2
H24B H 0.9125 0.5111 0.5068 0.035 Uiso 0.503(4) 1 calc R U P B 2
C25' C 0.9066(7) 0.4370(5) 0.5729(5) 0.053(2) Uani 0.503(4) 1 d D . P B 2
H25D H 0.9253 0.3940 0.5500 0.080 Uiso 0.503(4) 1 calc R U P B 2
H25E H 0.8461 0.4349 0.5769 0.080 Uiso 0.503(4) 1 calc R U P B 2
H25F H 0.9326 0.4334 0.6091 0.080 Uiso 0.503(4) 1 calc R U P B 2
C26' C 1.0249(5) 0.5222(7) 0.5467(5) 0.058(2) Uani 0.503(4) 1 d D . P B 2
H26D H 1.0504 0.4832 0.5232 0.087 Uiso 0.503(4) 1 calc R U P B 2
H26E H 1.0453 0.5162 0.5843 0.087 Uiso 0.503(4) 1 calc R U P B 2
H26F H 1.0394 0.5736 0.5332 0.087 Uiso 0.503(4) 1 calc R U P B 2
N3 N 0.7333(2) 0.3977(2) 0.45035(14) 0.0317(8) Uani 1 1 d D . . . .
N4 N 0.8631(2) 0.4447(2) 0.37224(14) 0.0313(8) Uani 1 1 d D . . . .
C27 C 0.8122(3) 0.3641(2) 0.44746(17) 0.0317(9) Uani 1 1 d . . . . .
H27A H 0.827(3) 0.322(3) 0.473(2) 0.038 Uiso 1 1 d . U . . .
C28 C 0.8731(3) 0.3858(2) 0.41168(17) 0.0316(9) Uani 1 1 d . . . . .
H28A H 0.927(3) 0.363(3) 0.419(2) 0.038 Uiso 1 1 d . U . . .
C29 C 0.6633(2) 0.3582(2) 0.47661(15) 0.0300(13) Uani 0.617(4) 1 d DG . P C 1
C30 C 0.6399(3) 0.2871(2) 0.45568(19) 0.0405(17) Uani 0.617(4) 1 d DG . P C 1
C31 C 0.5738(4) 0.2475(3) 0.4790(3) 0.060(2) Uani 0.617(4) 1 d G . P C 1
H31A H 0.5578 0.1989 0.4647 0.072 Uiso 0.617(4) 1 calc R U P C 1
C32 C 0.5312(4) 0.2789(4) 0.5231(3) 0.073(3) Uani 0.617(4) 1 d G . P C 1
H32A H 0.4860 0.2519 0.5390 0.088 Uiso 0.617(4) 1 calc R U P C 1
C33 C 0.5546(4) 0.3500(4) 0.5441(2) 0.057(2) Uani 0.617(4) 1 d G . P C 1
H33A H 0.5255 0.3715 0.5743 0.068 Uiso 0.617(4) 1 calc R U P C 1
C34 C 0.6207(3) 0.3897(2) 0.52079(17) 0.0341(16) Uani 0.617(4) 1 d DG . P C 1
C35 C 0.6785(5) 0.2523(4) 0.4050(3) 0.047(2) Uani 0.617(4) 1 d D . P C 1
H35A H 0.7157 0.2926 0.3892 0.056 Uiso 0.617(4) 1 calc R U P C 1
C36 C 0.7339(6) 0.1820(5) 0.4167(4) 0.062(3) Uani 0.617(4) 1 d D . P C 1
H36A H 0.7859 0.1992 0.4335 0.093 Uiso 0.617(4) 1 calc R U P C 1
H36B H 0.7460 0.1552 0.3823 0.093 Uiso 0.617(4) 1 calc R U P C 1
H36C H 0.7051 0.1470 0.4418 0.093 Uiso 0.617(4) 1 calc R U P C 1
C37 C 0.6142(5) 0.2334(6) 0.3600(4) 0.056(2) Uani 0.617(4) 1 d D . P C 1
H37A H 0.5824 0.2798 0.3511 0.084 Uiso 0.617(4) 1 calc R U P C 1
H37B H 0.5764 0.1934 0.3733 0.084 Uiso 0.617(4) 1 calc R U P C 1
H37C H 0.6429 0.2151 0.3271 0.084 Uiso 0.617(4) 1 calc R U P C 1
C38 C 0.6427(5) 0.4679(4) 0.5436(2) 0.0353(18) Uani 0.617(4) 1 d D . P C 1
H38A H 0.7024 0.4770 0.5346 0.042 Uiso 0.617(4) 1 calc R U P C 1
C39 C 0.6343(7) 0.4773(7) 0.6059(2) 0.059(2) Uani 0.617(4) 1 d D . P C 1
H39A H 0.6617 0.4342 0.6243 0.089 Uiso 0.617(4) 1 calc R U P C 1
H39B H 0.5754 0.4781 0.6158 0.089 Uiso 0.617(4) 1 calc R U P C 1
H39C H 0.6603 0.5257 0.6172 0.089 Uiso 0.617(4) 1 calc R U P C 1
C40 C 0.5935(5) 0.5315(4) 0.5152(3) 0.0433(19) Uani 0.617(4) 1 d D . P C 1
H40A H 0.6047 0.5301 0.4757 0.065 Uiso 0.617(4) 1 calc R U P C 1
H40B H 0.6103 0.5816 0.5300 0.065 Uiso 0.617(4) 1 calc R U P C 1
H40C H 0.5341 0.5237 0.5216 0.065 Uiso 0.617(4) 1 calc R U P C 1
C29' C 0.6748(4) 0.3413(3) 0.4656(2) 0.0300(13) Uani 0.383(4) 1 d DG . P C 2
C30' C 0.6543(5) 0.2757(4) 0.4361(3) 0.0405(17) Uani 0.383(4) 1 d DG . P C 2
C31' C 0.5918(6) 0.2273(4) 0.4549(4) 0.060(2) Uani 0.383(4) 1 d G . P C 2
H31B H 0.5778 0.1824 0.4347 0.072 Uiso 0.383(4) 1 calc R U P C 2
C32' C 0.5499(6) 0.2446(6) 0.5032(4) 0.073(3) Uani 0.383(4) 1 d G . P C 2
H32B H 0.5073 0.2115 0.5160 0.088 Uiso 0.383(4) 1 calc R U P C 2
C33' C 0.5705(6) 0.3102(6) 0.5327(3) 0.057(2) Uani 0.383(4) 1 d G . P C 2
H33B H 0.5419 0.3221 0.5657 0.068 Uiso 0.383(4) 1 calc R U P C 2
C34' C 0.6330(5) 0.3586(4) 0.5139(3) 0.0341(16) Uani 0.383(4) 1 d DG . P C 2
C35' C 0.6983(6) 0.2565(6) 0.3826(3) 0.047(2) Uani 0.383(4) 1 d D . P C 2
H35B H 0.7319 0.3028 0.3727 0.056 Uiso 0.383(4) 1 calc R U P C 2
C36' C 0.7595(7) 0.1886(7) 0.3864(6) 0.062(3) Uani 0.383(4) 1 d D . P C 2
H36D H 0.8026 0.2005 0.4135 0.093 Uiso 0.383(4) 1 calc R U P C 2
H36E H 0.7852 0.1801 0.3505 0.093 Uiso 0.383(4) 1 calc R U P C 2
H36F H 0.7297 0.1422 0.3977 0.093 Uiso 0.383(4) 1 calc R U P C 2
C37' C 0.6369(7) 0.2435(9) 0.3348(5) 0.056(2) Uani 0.383(4) 1 d D . P C 2
H37D H 0.6052 0.2907 0.3284 0.084 Uiso 0.383(4) 1 calc R U P C 2
H37E H 0.5988 0.2017 0.3443 0.084 Uiso 0.383(4) 1 calc R U P C 2
H37F H 0.6678 0.2299 0.3016 0.084 Uiso 0.383(4) 1 calc R U P C 2
C38' C 0.6522(7) 0.4326(5) 0.5453(3) 0.0353(18) Uani 0.383(4) 1 d D . P C 2
H38B H 0.7124 0.4439 0.5392 0.042 Uiso 0.383(4) 1 calc R U P C 2
C39' C 0.6395(11) 0.4274(10) 0.6075(3) 0.059(2) Uani 0.383(4) 1 d D . P C 2
H39D H 0.6539 0.3756 0.6202 0.089 Uiso 0.383(4) 1 calc R U P C 2
H39E H 0.5813 0.4381 0.6163 0.089 Uiso 0.383(4) 1 calc R U P C 2
H39F H 0.6750 0.4652 0.6259 0.089 Uiso 0.383(4) 1 calc R U P C 2
C40' C 0.6040(8) 0.5020(6) 0.5239(4) 0.0433(19) Uani 0.383(4) 1 d D . P C 2
H40D H 0.6050 0.5021 0.4837 0.065 Uiso 0.383(4) 1 calc R U P C 2
H40E H 0.6295 0.5494 0.5377 0.065 Uiso 0.383(4) 1 calc R U P C 2
H40F H 0.5464 0.4991 0.5366 0.065 Uiso 0.383(4) 1 calc R U P C 2
C41 C 0.8997(2) 0.4348(2) 0.31988(14) 0.0286(14) Uani 0.566(4) 1 d DG . P D 1
C42 C 0.9332(3) 0.5019(2) 0.29827(19) 0.0352(16) Uani 0.566(4) 1 d DG . P D 1
C43 C 0.9726(4) 0.5005(3) 0.2476(2) 0.055(2) Uani 0.566(4) 1 d G . P D 1
H43A H 0.9955 0.5464 0.2328 0.066 Uiso 0.566(4) 1 calc R U P D 1
C44 C 0.9786(4) 0.4320(4) 0.21851(18) 0.065(3) Uani 0.566(4) 1 d G . P D 1
H44A H 1.0056 0.4311 0.1839 0.078 Uiso 0.566(4) 1 calc R U P D 1
C45 C 0.9451(4) 0.3649(3) 0.2401(2) 0.0466(19) Uani 0.566(4) 1 d G . P D 1
H45A H 0.9492 0.3181 0.2202 0.056 Uiso 0.566(4) 1 calc R U P D 1
C46 C 0.9056(3) 0.3663(2) 0.29080(19) 0.0308(14) Uani 0.566(4) 1 d DG . P D 1
C47 C 0.9262(5) 0.5798(4) 0.3270(3) 0.0402(17) Uani 0.566(4) 1 d D . P D 1
H47A H 0.8734 0.5781 0.3485 0.048 Uiso 0.566(4) 1 calc R U P D 1
C48 C 0.9952(7) 0.5861(9) 0.3688(5) 0.095(4) Uani 0.566(4) 1 d D . P D 1
H48A H 0.9875 0.6329 0.3906 0.142 Uiso 0.566(4) 1 calc R U P D 1
H48B H 1.0487 0.5884 0.3498 0.142 Uiso 0.566(4) 1 calc R U P D 1
H48C H 0.9941 0.5411 0.3930 0.142 Uiso 0.566(4) 1 calc R U P D 1
C49 C 0.9202(10) 0.6491(6) 0.2906(5) 0.087(4) Uani 0.566(4) 1 d D U P D 1
H49A H 0.9346 0.6952 0.3116 0.131 Uiso 0.566(4) 1 calc R U P D 1
H49B H 0.8634 0.6538 0.2767 0.131 Uiso 0.566(4) 1 calc R U P D 1
H49C H 0.9586 0.6434 0.2597 0.131 Uiso 0.566(4) 1 calc R U P D 1
C50 C 0.8650(4) 0.2909(4) 0.3086(3) 0.0374(16) Uani 0.566(4) 1 d D . P D 1
H50A H 0.8274 0.3032 0.3400 0.045 Uiso 0.566(4) 1 calc R U P D 1
C51 C 0.8121(6) 0.2526(6) 0.2643(3) 0.055(2) Uani 0.566(4) 1 d D . P D 1
H51A H 0.7789 0.2114 0.2808 0.083 Uiso 0.566(4) 1 calc R U P D 1
H51B H 0.8483 0.2309 0.2360 0.083 Uiso 0.566(4) 1 calc R U P D 1
H51C H 0.7751 0.2908 0.2478 0.083 Uiso 0.566(4) 1 calc R U P D 1
C52 C 0.9285(6) 0.2321(5) 0.3294(4) 0.059(3) Uani 0.566(4) 1 d D . P D 1
H52A H 0.8997 0.1849 0.3403 0.088 Uiso 0.566(4) 1 calc R U P D 1
H52B H 0.9581 0.2534 0.3610 0.088 Uiso 0.566(4) 1 calc R U P D 1
H52C H 0.9681 0.2204 0.3001 0.088 Uiso 0.566(4) 1 calc R U P D 1
C41' C 0.9212(3) 0.4552(3) 0.32664(19) 0.0286(14) Uani 0.434(4) 1 d DG . P D 2
C42' C 0.9535(4) 0.5266(3) 0.3124(2) 0.0352(16) Uani 0.434(4) 1 d DG . P D 2
C43' C 1.0001(5) 0.5345(4) 0.2647(3) 0.055(2) Uani 0.434(4) 1 d G . P D 2
H43B H 1.0222 0.5833 0.2550 0.066 Uiso 0.434(4) 1 calc R U P D 2
C44' C 1.0144(5) 0.4711(5) 0.2314(3) 0.065(3) Uani 0.434(4) 1 d G . P D 2
H44B H 1.0463 0.4765 0.1988 0.078 Uiso 0.434(4) 1 calc R U P D 2
C45' C 0.9822(5) 0.3997(4) 0.2456(3) 0.0466(19) Uani 0.434(4) 1 d G . P D 2
H45B H 0.9920 0.3564 0.2228 0.056 Uiso 0.434(4) 1 calc R U P D 2
C46' C 0.9355(4) 0.3918(3) 0.2933(2) 0.0308(14) Uani 0.434(4) 1 d DG . P D 2
C47' C 0.9449(6) 0.5941(4) 0.3510(3) 0.0402(17) Uani 0.434(4) 1 d D . P D 2
H47B H 0.8867 0.5930 0.3653 0.048 Uiso 0.434(4) 1 calc R U P D 2
C48' C 1.0018(9) 0.5851(10) 0.4002(5) 0.095(4) Uani 0.434(4) 1 d D . P D 2
H48D H 0.9813 0.6171 0.4305 0.142 Uiso 0.434(4) 1 calc R U P D 2
H48E H 1.0580 0.6014 0.3903 0.142 Uiso 0.434(4) 1 calc R U P D 2
H48F H 1.0027 0.5312 0.4117 0.142 Uiso 0.434(4) 1 calc R U P D 2
C49' C 0.9565(13) 0.6710(6) 0.3235(5) 0.087(4) Uani 0.434(4) 1 d D U P D 2
H49D H 0.9022 0.6927 0.3142 0.131 Uiso 0.434(4) 1 calc R U P D 2
H49E H 0.9893 0.6643 0.2900 0.131 Uiso 0.434(4) 1 calc R U P D 2
H49F H 0.9857 0.7058 0.3485 0.131 Uiso 0.434(4) 1 calc R U P D 2
C50' C 0.8969(5) 0.3123(4) 0.3010(3) 0.0374(16) Uani 0.434(4) 1 d D . P D 2
H50B H 0.8542 0.3166 0.3306 0.045 Uiso 0.434(4) 1 calc R U P D 2
C51' C 0.8539(7) 0.2812(7) 0.2499(4) 0.055(2) Uani 0.434(4) 1 d D . P D 2
H51D H 0.8271 0.2321 0.2585 0.083 Uiso 0.434(4) 1 calc R U P D 2
H51E H 0.8949 0.2734 0.2207 0.083 Uiso 0.434(4) 1 calc R U P D 2
H51F H 0.8119 0.3181 0.2375 0.083 Uiso 0.434(4) 1 calc R U P D 2
C52' C 0.9616(7) 0.2535(7) 0.3200(5) 0.059(3) Uani 0.434(4) 1 d D . P D 2
H52D H 0.9346 0.2039 0.3266 0.088 Uiso 0.434(4) 1 calc R U P D 2
H52E H 0.9876 0.2714 0.3540 0.088 Uiso 0.434(4) 1 calc R U P D 2
H52F H 1.0042 0.2475 0.2916 0.088 Uiso 0.434(4) 1 calc R U P D 2
Li1 Li 0.3063(5) 0.3988(5) 0.3416(4) 0.045(2) Uani 1 1 d . . . . .
O1 O 0.1972(5) 0.3535(5) 0.3058(3) 0.0678(19) Uani 0.529(2) 1 d D . P E 1
O2 O 0.2063(7) 0.4466(7) 0.3948(4) 0.115(3) Uani 0.529(2) 1 d D U P E 1
C53 C 0.1928(11) 0.3426(9) 0.2488(4) 0.094(4) Uani 0.529(2) 1 d D . P E 1
H53A H 0.1612 0.2957 0.2409 0.142 Uiso 0.529(2) 1 calc R U P E 1
H53B H 0.2489 0.3377 0.2338 0.142 Uiso 0.529(2) 1 calc R U P E 1
H53C H 0.1650 0.3868 0.2319 0.142 Uiso 0.529(2) 1 calc R U P E 1
C54 C 0.1170(7) 0.3523(10) 0.3292(6) 0.118(4) Uani 0.529(2) 1 d D U P E 1
H54A H 0.1024 0.3007 0.3434 0.142 Uiso 0.529(2) 1 calc R U P E 1
H54B H 0.0742 0.3695 0.3028 0.142 Uiso 0.529(2) 1 calc R U P E 1
C55 C 0.1298(10) 0.4110(11) 0.3760(7) 0.184(6) Uani 0.529(2) 1 d D U P E 1
H55A H 0.0924 0.4544 0.3671 0.220 Uiso 0.529(2) 1 calc R U P E 1
H55B H 0.1058 0.3862 0.4090 0.220 Uiso 0.529(2) 1 calc R U P E 1
C56 C 0.2259(10) 0.4618(8) 0.4521(4) 0.094(3) Uani 0.529(2) 1 d D U P E 1
H56A H 0.1752 0.4768 0.4716 0.141 Uiso 0.529(2) 1 calc R U P E 1
H56B H 0.2665 0.5036 0.4543 0.141 Uiso 0.529(2) 1 calc R U P E 1
H56C H 0.2490 0.4153 0.4689 0.141 Uiso 0.529(2) 1 calc R U P E 1
O1' O 0.3262(6) 0.2815(6) 0.3665(4) 0.0678(19) Uani 0.471(2) 1 d D . P E 2
O2' O 0.2206(7) 0.3762(6) 0.4032(6) 0.115(3) Uani 0.471(2) 1 d D U P E 2
C53' C 0.3856(10) 0.2296(8) 0.3463(8) 0.094(4) Uani 0.471(2) 1 d D . P E 2
H53D H 0.3733 0.1778 0.3599 0.142 Uiso 0.471(2) 1 calc R U P E 2
H53E H 0.4409 0.2452 0.3588 0.142 Uiso 0.471(2) 1 calc R U P E 2
H53F H 0.3841 0.2295 0.3061 0.142 Uiso 0.471(2) 1 calc R U P E 2
C54' C 0.2832(8) 0.2619(13) 0.4153(5) 0.118(4) Uani 0.471(2) 1 d D . P E 2
H54C H 0.3049 0.2888 0.4480 0.142 Uiso 0.471(2) 1 calc R U P E 2
H54D H 0.2812 0.2057 0.4218 0.142 Uiso 0.471(2) 1 calc R U P E 2
C55' C 0.1987(10) 0.2952(7) 0.3950(13) 0.184(6) Uani 0.471(2) 1 d D U P E 2
H55C H 0.1875 0.2828 0.3560 0.220 Uiso 0.471(2) 1 calc R U P E 2
H55D H 0.1515 0.2788 0.4181 0.220 Uiso 0.471(2) 1 calc R U P E 2
C56' C 0.1401(8) 0.4120(9) 0.3974(8) 0.094(3) Uani 0.471(2) 1 d D U P E 2
H56D H 0.0996 0.3847 0.4203 0.141 Uiso 0.471(2) 1 calc R U P E 2
H56E H 0.1226 0.4098 0.3589 0.141 Uiso 0.471(2) 1 calc R U P E 2
H56F H 0.1434 0.4658 0.4092 0.141 Uiso 0.471(2) 1 calc R U P E 2
O3 O 0.2981(4) 0.5027(4) 0.2982(3) 0.0598(16) Uani 0.529(2) 1 d D . P E 1
O4 O 0.3572(5) 0.3782(4) 0.2654(3) 0.0578(15) Uani 0.529(2) 1 d D . P E 1
C57 C 0.2457(11) 0.5679(8) 0.3036(8) 0.130(5) Uani 0.529(2) 1 d D U P E 1
H57A H 0.2616 0.6069 0.2765 0.195 Uiso 0.529(2) 1 calc R U P E 1
H57B H 0.2514 0.5894 0.3406 0.195 Uiso 0.529(2) 1 calc R U P E 1
H57C H 0.1879 0.5526 0.2974 0.195 Uiso 0.529(2) 1 calc R U P E 1
C58 C 0.3352(7) 0.5018(6) 0.2442(4) 0.066(3) Uani 0.529(2) 1 d D . P E 1
H58A H 0.3626 0.5519 0.2376 0.079 Uiso 0.529(2) 1 calc R U P E 1
H58B H 0.2907 0.4959 0.2165 0.079 Uiso 0.529(2) 1 calc R U P E 1
C59 C 0.3997(7) 0.4366(6) 0.2361(5) 0.078(3) Uani 0.529(2) 1 d D . P E 1
H59A H 0.4073 0.4232 0.1969 0.094 Uiso 0.529(2) 1 calc R U P E 1
H59B H 0.4540 0.4492 0.2528 0.094 Uiso 0.529(2) 1 calc R U P E 1
C60 C 0.4129(9) 0.3144(8) 0.2586(8) 0.109(5) Uani 0.529(2) 1 d D . P E 1
H60A H 0.4019 0.2893 0.2233 0.163 Uiso 0.529(2) 1 calc R U P E 1
H60B H 0.4045 0.2774 0.2884 0.163 Uiso 0.529(2) 1 calc R U P E 1
H60C H 0.4703 0.3329 0.2593 0.163 Uiso 0.529(2) 1 calc R U P E 1
O3' O 0.3832(5) 0.4396(6) 0.4078(3) 0.0598(16) Uani 0.471(2) 1 d D . P E 2
O4' O 0.4425(5) 0.3952(5) 0.3134(3) 0.0578(15) Uani 0.471(2) 1 d D . P E 2
C57' C 0.3509(15) 0.4283(14) 0.4623(5) 0.130(5) Uani 0.471(2) 1 d D U P E 2
H57D H 0.2944 0.4077 0.4600 0.195 Uiso 0.471(2) 1 calc R U P E 2
H57E H 0.3500 0.4775 0.4818 0.195 Uiso 0.471(2) 1 calc R U P E 2
H57F H 0.3862 0.3918 0.4821 0.195 Uiso 0.471(2) 1 calc R U P E 2
C58' C 0.4720(6) 0.4287(9) 0.4073(4) 0.066(3) Uani 0.471(2) 1 d D . P E 2
H58C H 0.4875 0.3752 0.4167 0.079 Uiso 0.471(2) 1 calc R U P E 2
H58D H 0.5005 0.4647 0.4324 0.079 Uiso 0.471(2) 1 calc R U P E 2
C59' C 0.4904(9) 0.4469(9) 0.3476(4) 0.078(3) Uani 0.471(2) 1 d D . P E 2
H59C H 0.4753 0.5009 0.3395 0.094 Uiso 0.471(2) 1 calc R U P E 2
H59D H 0.5503 0.4402 0.3401 0.094 Uiso 0.471(2) 1 calc R U P E 2
C60' C 0.4567(12) 0.3930(14) 0.2551(5) 0.109(5) Uani 0.471(2) 1 d D . P E 2
H60D H 0.5017 0.3568 0.2470 0.163 Uiso 0.471(2) 1 calc R U P E 2
H60E H 0.4722 0.4444 0.2421 0.163 Uiso 0.471(2) 1 calc R U P E 2
H60F H 0.4060 0.3763 0.2364 0.163 Uiso 0.471(2) 1 calc R U P E 2
O5 O 0.3335(7) 0.2967(7) 0.3833(5) 0.114(3) Uani 0.529(2) 1 d D U P E 1
O6 O 0.4176(6) 0.4463(5) 0.3710(4) 0.088(2) Uani 0.529(2) 1 d D . P E 1
C61 C 0.2690(8) 0.2432(7) 0.3956(7) 0.081(4) Uani 0.529(2) 1 d D . P E 1
H61A H 0.2599 0.2417 0.4354 0.121 Uiso 0.529(2) 1 calc R U P E 1
H61B H 0.2851 0.1919 0.3828 0.121 Uiso 0.529(2) 1 calc R U P E 1
H61C H 0.2178 0.2591 0.3772 0.121 Uiso 0.529(2) 1 calc R U P E 1
C62 C 0.3923(10) 0.3139(9) 0.4250(7) 0.149(6) Uani 0.529(2) 1 d D U P E 1
H62A H 0.4307 0.2699 0.4294 0.178 Uiso 0.529(2) 1 calc R U P E 1
H62B H 0.3631 0.3219 0.4603 0.178 Uiso 0.529(2) 1 calc R U P E 1
C63 C 0.4428(12) 0.3876(8) 0.4101(8) 0.178(10) Uani 0.529(2) 1 d D . P E 1
H63A H 0.4524 0.4149 0.4451 0.214 Uiso 0.529(2) 1 calc R U P E 1
H63B H 0.4978 0.3693 0.3976 0.214 Uiso 0.529(2) 1 calc R U P E 1
C64 C 0.4219(11) 0.5263(6) 0.3786(7) 0.095(4) Uani 0.529(2) 1 d D U P E 1
H64A H 0.4559 0.5377 0.4109 0.143 Uiso 0.529(2) 1 calc R U P E 1
H64B H 0.3658 0.5468 0.3841 0.143 Uiso 0.529(2) 1 calc R U P E 1
H64C H 0.4468 0.5503 0.3462 0.143 Uiso 0.529(2) 1 calc R U P E 1
O5' O 0.2756(9) 0.3556(5) 0.2540(6) 0.114(3) Uani 0.471(2) 1 d D U P E 2
O6' O 0.2740(5) 0.5141(7) 0.3309(4) 0.088(2) Uani 0.471(2) 1 d D . P E 2
C61' C 0.2573(11) 0.2792(6) 0.2401(8) 0.081(4) Uani 0.471(2) 1 d D . P E 2
H61D H 0.2816 0.2672 0.2043 0.121 Uiso 0.471(2) 1 calc R U P E 2
H61E H 0.1971 0.2724 0.2385 0.121 Uiso 0.471(2) 1 calc R U P E 2
H61F H 0.2806 0.2447 0.2679 0.121 Uiso 0.471(2) 1 calc R U P E 2
C62' C 0.2194(12) 0.4183(7) 0.2450(9) 0.149(6) Uani 0.471(2) 1 d D U P E 2
H62C H 0.1627 0.4004 0.2539 0.178 Uiso 0.471(2) 1 calc R U P E 2
H62D H 0.2202 0.4309 0.2054 0.178 Uiso 0.471(2) 1 calc R U P E 2
C63' C 0.2359(14) 0.4934(9) 0.2776(6) 0.178(10) Uani 0.471(2) 1 d D . P E 2
H63C H 0.2670 0.5254 0.2511 0.214 Uiso 0.471(2) 1 calc R U P E 2
H63D H 0.1802 0.5172 0.2799 0.214 Uiso 0.471(2) 1 calc R U P E 2
C64' C 0.3456(9) 0.5610(8) 0.3251(8) 0.095(4) Uani 0.471(2) 1 d D U P E 2
H64D H 0.3287 0.6148 0.3210 0.143 Uiso 0.471(2) 1 calc R U P E 2
H64E H 0.3769 0.5448 0.2927 0.143 Uiso 0.471(2) 1 calc R U P E 2
H64F H 0.3805 0.5557 0.3578 0.143 Uiso 0.471(2) 1 calc R U P E 2
O1S O 0.1468(7) 0.3751(6) 0.1120(5) 0.086(4) Uani 0.471(2) 1 d D . P E 2
O2S O 0.2610(6) 0.4990(8) 0.1399(5) 0.109(5) Uani 0.471(2) 1 d D . P E 2
C1S C 0.0661(7) 0.3438(9) 0.1047(7) 0.079(5) Uani 0.471(2) 1 d D . P E 2
H1SA H 0.0563 0.3346 0.0655 0.118 Uiso 0.471(2) 1 calc R U P E 2
H1SB H 0.0247 0.3801 0.1186 0.118 Uiso 0.471(2) 1 calc R U P E 2
H1SC H 0.0617 0.2952 0.1248 0.118 Uiso 0.471(2) 1 calc R U P E 2
C2S C 0.1465(8) 0.4487(7) 0.0863(6) 0.086(5) Uani 0.471(2) 1 d D . P E 2
H2SA H 0.1129 0.4861 0.1073 0.103 Uiso 0.471(2) 1 calc R U P E 2
H2SB H 0.1252 0.4456 0.0483 0.103 Uiso 0.471(2) 1 calc R U P E 2
C3S C 0.2389(8) 0.4699(12) 0.0874(5) 0.109(7) Uani 0.471(2) 1 d D U P E 2
H3SA H 0.2728 0.4239 0.0789 0.131 Uiso 0.471(2) 1 calc R U P E 2
H3SB H 0.2504 0.5093 0.0590 0.131 Uiso 0.471(2) 1 calc R U P E 2
C4S C 0.3482(7) 0.5126(15) 0.1446(11) 0.131(8) Uani 0.471(2) 1 d D U P E 2
H4SA H 0.3694 0.5332 0.1099 0.196 Uiso 0.471(2) 1 calc R U P E 2
H4SB H 0.3766 0.4643 0.1531 0.196 Uiso 0.471(2) 1 calc R U P E 2
H4SC H 0.3585 0.5498 0.1740 0.196 Uiso 0.471(2) 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Dy1 N1 2.221(3) . ?
Dy1 N3 2.226(4) . ?
Dy1 N2 2.246(3) . ?
Dy1 N4 2.256(3) . ?
Dy1 C1 2.672(4) . ?
Dy1 C2 2.680(4) . ?
Dy1 C27 2.683(4) . ?
Dy1 C28 2.698(4) . ?
N1 C1 1.422(5) . ?
N1 C3' 1.425(6) . ?
N1 C3 1.429(4) . ?
N2 C2 1.408(5) . ?
N2 C15' 1.426(5) . ?
N2 C15 1.427(5) . ?
C1 C2 1.353(6) . ?
C1 H1A 1.02(5) . ?
C2 H2A 0.88(5) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 C9 1.541(6) . ?
C5 C6 1.3900 . ?
C5 H5A 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 C8 1.3900 . ?
C7 H7A 0.9500 . ?
C8 C12 1.539(6) . ?
C9 C11 1.520(8) . ?
C9 C10 1.524(7) . ?
C9 H9A 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.516(8) . ?
C12 C14 1.523(8) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C3' C4' 1.3900 . ?
C3' C8' 1.3900 . ?
C4' C5' 1.3900 . ?
C4' C9' 1.543(9) . ?
C5' C6' 1.3900 . ?
C5' H5'A 0.9500 . ?
C6' C7' 1.3900 . ?
C6' H6'A 0.9500 . ?
C7' C8' 1.3900 . ?
C7' H7'A 0.9500 . ?
C8' C12' 1.543(9) . ?
C9' C10' 1.528(9) . ?
C9' C11' 1.539(9) . ?
C9' H9'A 1.0000 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' C14' 1.519(9) . ?
C12' C13' 1.519(10) . ?
C12' H12B 1.0000 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 C21 1.546(7) . ?
C17 C18 1.3900 . ?
C17 H17A 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18A 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 C24 1.543(7) . ?
C21 C22 1.524(8) . ?
C21 C23 1.530(9) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.514(9) . ?
C24 C26 1.521(9) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C15' C16' 1.3900 . ?
C15' C20' 1.3900 . ?
C16' C17' 1.3900 . ?
C16' C21' 1.550(7) . ?
C17' C18' 1.3900 . ?
C17' H17B 0.9500 . ?
C18' C19' 1.3900 . ?
C18' H18B 0.9500 . ?
C19' C20' 1.3900 . ?
C19' H19B 0.9500 . ?
C20' C24' 1.544(7) . ?
C21' C22' 1.524(8) . ?
C21' C23' 1.531(8) . ?
C21' H21B 1.0000 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' C26' 1.522(8) . ?
C24' C25' 1.522(9) . ?
C24' H24B 1.0000 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
N3 C27 1.401(6) . ?
N3 C29' 1.410(6) . ?
N3 C29 1.468(5) . ?
N4 C28 1.415(5) . ?
N4 C41 1.416(5) . ?
N4 C41' 1.465(6) . ?
C27 C28 1.366(7) . ?
C27 H27A 0.99(6) . ?
C28 H28A 0.97(5) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 C35 1.511(7) . ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9500 . ?
C34 C38 1.513(7) . ?
C35 C36 1.541(9) . ?
C35 C37 1.543(8) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.527(8) . ?
C38 C39 1.531(7) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C29' C30' 1.3900 . ?
C29' C34' 1.3900 . ?
C30' C31' 1.3900 . ?
C30' C35' 1.521(9) . ?
C31' C32' 1.3900 . ?
C31' H31B 0.9500 . ?
C32' C33' 1.3900 . ?
C32' H32B 0.9500 . ?
C33' C34' 1.3900 . ?
C33' H33B 0.9500 . ?
C34' C38' 1.529(8) . ?
C35' C36' 1.543(10) . ?
C35' C37' 1.544(10) . ?
C35' H35B 1.0000 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
C38' C40' 1.528(10) . ?
C38' C39' 1.534(9) . ?
C38' H38B 1.0000 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 C47 1.529(7) . ?
C43 C44 1.3900 . ?
C43 H43A 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9500 . ?
C46 C50 1.529(7) . ?
C47 C49 1.501(9) . ?
C47 C48 1.511(9) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.529(8) . ?
C50 C52 1.533(9) . ?
C50 H50A 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C41' C42' 1.3900 . ?
C41' C46' 1.3900 . ?
C42' C43' 1.3900 . ?
C42' C47' 1.511(8) . ?
C43' C44' 1.3900 . ?
C43' H43B 0.9500 . ?
C44' C45' 1.3900 . ?
C44' H44B 0.9500 . ?
C45' C46' 1.3900 . ?
C45' H45B 0.9500 . ?
C46' C50' 1.529(8) . ?
C47' C49' 1.507(10) . ?
C47' C48' 1.519(10) . ?
C47' H47B 1.0000 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50' C51' 1.526(9) . ?
C50' C52' 1.532(9) . ?
C50' H50B 1.0000 . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
Li1 O4 2.061(12) . ?
Li1 O2' 2.078(15) . ?
Li1 O6' 2.089(16) . ?
Li1 O5 2.093(16) . ?
Li1 O3 2.098(12) . ?
Li1 O6 2.101(13) . ?
Li1 O1 2.116(12) . ?
Li1 O1' 2.153(14) . ?
Li1 O3' 2.154(12) . ?
Li1 O2 2.229(13) . ?
Li1 O4' 2.302(12) . ?
Li1 O5' 2.316(16) . ?
O1 C53 1.405(11) . ?
O1 C54 1.413(11) . ?
O2 C56 1.455(11) . ?
O2 C55 1.456(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.546(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O1' C53' 1.406(11) . ?
O1' C54' 1.418(11) . ?
O2' C56' 1.446(12) . ?
O2' C55' 1.467(12) . ?
C53' H53D 0.9800 . ?
C53' H53E 0.9800 . ?
C53' H53F 0.9800 . ?
C54' C55' 1.560(12) . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
C55' H55C 0.9900 . ?
C55' H55D 0.9900 . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
C56' H56F 0.9800 . ?
O3 C57 1.421(11) . ?
O3 C58 1.446(10) . ?
O4 C59 1.418(10) . ?
O4 C60 1.439(11) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.551(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O3' C57' 1.440(12) . ?
O3' C58' 1.444(10) . ?
O4' C60' 1.440(11) . ?
O4' C59' 1.449(11) . ?
C57' H57D 0.9800 . ?
C57' H57E 0.9800 . ?
C57' H57F 0.9800 . ?
C58' C59' 1.518(11) . ?
C58' H58C 0.9900 . ?
C58' H58D 0.9900 . ?
C59' H59C 0.9900 . ?
C59' H59D 0.9900 . ?
C60' H60D 0.9800 . ?
C60' H60E 0.9800 . ?
C60' H60F 0.9800 . ?
O5 C62 1.420(12) . ?
O5 C61 1.427(12) . ?
O6 C64 1.406(10) . ?
O6 C63 1.454(12) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.562(12) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O5' C61' 1.403(11) . ?
O5' C62' 1.435(12) . ?
O6' C64' 1.420(11) . ?
O6' C63' 1.480(12) . ?
C61' H61D 0.9800 . ?
C61' H61E 0.9800 . ?
C61' H61F 0.9800 . ?
C62' C63' 1.553(12) . ?
C62' H62C 0.9900 . ?
C62' H62D 0.9900 . ?
C63' H63C 0.9900 . ?
C63' H63D 0.9900 . ?
C64' H64D 0.9800 . ?
C64' H64E 0.9800 . ?
C64' H64F 0.9800 . ?
O1S C1S 1.422(11) . ?
O1S C2S 1.425(11) . ?
O2S C3S 1.423(12) . ?
O2S C4S 1.431(12) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.536(12) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?

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
N1 Dy1 N3 120.03(13) . . ?
N1 Dy1 N2 82.99(12) . . ?
N3 Dy1 N2 120.58(12) . . ?
N1 Dy1 N4 117.04(12) . . ?
N3 Dy1 N4 82.15(14) . . ?
N2 Dy1 N4 138.63(13) . . ?
N1 Dy1 C1 32.13(13) . . ?
N3 Dy1 C1 148.83(14) . . ?
N2 Dy1 C1 58.83(13) . . ?
N4 Dy1 C1 119.73(13) . . ?
N1 Dy1 C2 59.31(12) . . ?
N3 Dy1 C2 148.95(13) . . ?
N2 Dy1 C2 31.68(12) . . ?
N4 Dy1 C2 127.42(13) . . ?
C1 Dy1 C2 29.28(13) . . ?
N1 Dy1 C27 146.99(13) . . ?
N3 Dy1 C27 31.46(14) . . ?
N2 Dy1 C27 122.91(12) . . ?
N4 Dy1 C27 58.74(13) . . ?
C1 Dy1 C27 178.19(13) . . ?
C2 Dy1 C27 152.22(12) . . ?
N1 Dy1 C28 145.40(12) . . ?
N3 Dy1 C28 58.77(14) . . ?
N2 Dy1 C28 129.33(12) . . ?
N4 Dy1 C28 31.61(13) . . ?
C1 Dy1 C28 149.41(14) . . ?
C2 Dy1 C28 141.89(13) . . ?
C27 Dy1 C28 29.41(14) . . ?
C1 N1 C3' 123.4(4) . . ?
C1 N1 C3 114.4(3) . . ?
C1 N1 Dy1 91.7(2) . . ?
C3' N1 Dy1 143.5(3) . . ?
C3 N1 Dy1 150.5(3) . . ?
C2 N2 C15' 118.6(3) . . ?
C2 N2 C15 118.3(3) . . ?
C2 N2 Dy1 91.4(2) . . ?
C15' N2 Dy1 147.2(3) . . ?
C15 N2 Dy1 149.9(3) . . ?
C2 C1 N1 124.7(4) . . ?
C2 C1 Dy1 75.7(2) . . ?
N1 C1 Dy1 56.19(19) . . ?
C2 C1 H1A 121(3) . . ?
N1 C1 H1A 114(3) . . ?
Dy1 C1 H1A 143(3) . . ?
C1 C2 N2 124.6(4) . . ?
C1 C2 Dy1 75.0(2) . . ?
N2 C2 Dy1 56.91(19) . . ?
C1 C2 H2A 118(3) . . ?
N2 C2 H2A 118(4) . . ?
Dy1 C2 H2A 146(4) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 N1 118.7(3) . . ?
C8 C3 N1 121.2(3) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C9 118.3(3) . . ?
C3 C4 C9 121.7(3) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 C12 118.9(3) . . ?
C3 C8 C12 121.0(3) . . ?
C11 C9 C10 108.4(6) . . ?
C11 C9 C4 110.6(5) . . ?
C10 C9 C4 113.5(5) . . ?
C11 C9 H9A 108.1 . . ?
C10 C9 H9A 108.1 . . ?
C4 C9 H9A 108.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 110.0(6) . . ?
C13 C12 C8 112.3(5) . . ?
C14 C12 C8 110.9(5) . . ?
C13 C12 H12A 107.8 . . ?
C14 C12 H12A 107.8 . . ?
C8 C12 H12A 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4' C3' C8' 120.0 . . ?
C4' C3' N1 118.8(4) . . ?
C8' C3' N1 121.0(4) . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' C9' 120.9(5) . . ?
C5' C4' C9' 119.1(5) . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5'A 120.0 . . ?
C6' C5' H5'A 120.0 . . ?
C7' C6' C5' 120.0 . . ?
C7' C6' H6'A 120.0 . . ?
C5' C6' H6'A 120.0 . . ?
C6' C7' C8' 120.0 . . ?
C6' C7' H7'A 120.0 . . ?
C8' C7' H7'A 120.0 . . ?
C7' C8' C3' 120.0 . . ?
C7' C8' C12' 117.4(5) . . ?
C3' C8' C12' 122.6(5) . . ?
C10' C9' C11' 106.1(8) . . ?
C10' C9' C4' 119.3(9) . . ?
C11' C9' C4' 108.1(9) . . ?
C10' C9' H9'A 107.6 . . ?
C11' C9' H9'A 107.6 . . ?
C4' C9' H9'A 107.6 . . ?
C9' C10' H10D 109.5 . . ?
C9' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C9' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C9' C11' H11D 109.5 . . ?
C9' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C9' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C14' C12' C13' 109.8(8) . . ?
C14' C12' C8' 111.2(9) . . ?
C13' C12' C8' 112.8(9) . . ?
C14' C12' H12B 107.6 . . ?
C13' C12' H12B 107.6 . . ?
C8' C12' H12B 107.6 . . ?
C12' C13' H13D 109.5 . . ?
C12' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12' C14' H14D 109.5 . . ?
C12' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 N2 124.7(3) . . ?
C20 C15 N2 115.3(3) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 C21 121.5(4) . . ?
C17 C16 C21 118.4(4) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 C24 118.5(4) . . ?
C15 C20 C24 121.5(4) . . ?
C22 C21 C23 109.9(7) . . ?
C22 C21 C16 109.0(6) . . ?
C23 C21 C16 109.9(6) . . ?
C22 C21 H21A 109.4 . . ?
C23 C21 H21A 109.4 . . ?
C16 C21 H21A 109.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 111.5(7) . . ?
C25 C24 C20 115.8(6) . . ?
C26 C24 C20 111.2(6) . . ?
C25 C24 H24A 105.8 . . ?
C26 C24 H24A 105.8 . . ?
C20 C24 H24A 105.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16' C15' C20' 120.0 . . ?
C16' C15' N2 119.1(3) . . ?
C20' C15' N2 120.8(3) . . ?
C17' C16' C15' 120.0 . . ?
C17' C16' C21' 114.0(4) . . ?
C15' C16' C21' 125.5(4) . . ?
C16' C17' C18' 120.0 . . ?
C16' C17' H17B 120.0 . . ?
C18' C17' H17B 120.0 . . ?
C19' C18' C17' 120.0 . . ?
C19' C18' H18B 120.0 . . ?
C17' C18' H18B 120.0 . . ?
C18' C19' C20' 120.0 . . ?
C18' C19' H19B 120.0 . . ?
C20' C19' H19B 120.0 . . ?
C19' C20' C15' 120.0 . . ?
C19' C20' C24' 117.4(4) . . ?
C15' C20' C24' 122.6(4) . . ?
C22' C21' C23' 110.0(7) . . ?
C22' C21' C16' 115.8(6) . . ?
C23' C21' C16' 112.3(6) . . ?
C22' C21' H21B 106.0 . . ?
C23' C21' H21B 106.0 . . ?
C16' C21' H21B 106.0 . . ?
C21' C22' H22D 109.5 . . ?
C21' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C21' C23' H23D 109.5 . . ?
C21' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C21' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C26' C24' C25' 110.3(7) . . ?
C26' C24' C20' 112.1(6) . . ?
C25' C24' C20' 109.8(6) . . ?
C26' C24' H24B 108.2 . . ?
C25' C24' H24B 108.2 . . ?
C20' C24' H24B 108.2 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C24' C26' H26D 109.5 . . ?
C24' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C24' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C27 N3 C29' 109.2(4) . . ?
C27 N3 C29 121.6(3) . . ?
C27 N3 Dy1 92.5(3) . . ?
C29' N3 Dy1 158.2(4) . . ?
C29 N3 Dy1 142.8(3) . . ?
C28 N4 C41 118.5(3) . . ?
C28 N4 C41' 122.2(4) . . ?
C28 N4 Dy1 91.7(2) . . ?
C41 N4 Dy1 149.7(3) . . ?
C41' N4 Dy1 140.6(3) . . ?
C28 C27 N3 124.7(4) . . ?
C28 C27 Dy1 75.9(2) . . ?
N3 C27 Dy1 56.0(2) . . ?
C28 C27 H27A 116(3) . . ?
N3 C27 H27A 120(3) . . ?
Dy1 C27 H27A 149(3) . . ?
C27 C28 N4 123.5(4) . . ?
C27 C28 Dy1 74.7(2) . . ?
N4 C28 Dy1 56.7(2) . . ?
C27 C28 H28A 115(3) . . ?
N4 C28 H28A 121(3) . . ?
Dy1 C28 H28A 143(3) . . ?
C30 C29 C34 120.0 . . ?
C30 C29 N3 117.8(3) . . ?
C34 C29 N3 122.2(3) . . ?
C29 C30 C31 120.0 . . ?
C29 C30 C35 123.0(4) . . ?
C31 C30 C35 116.8(4) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 C38 118.4(4) . . ?
C29 C34 C38 121.6(4) . . ?
C30 C35 C36 113.9(6) . . ?
C30 C35 C37 112.9(6) . . ?
C36 C35 C37 110.7(6) . . ?
C30 C35 H35A 106.2 . . ?
C36 C35 H35A 106.2 . . ?
C37 C35 H35A 106.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C40 111.3(5) . . ?
C34 C38 C39 116.1(6) . . ?
C40 C38 C39 109.1(6) . . ?
C34 C38 H38A 106.6 . . ?
C40 C38 H38A 106.6 . . ?
C39 C38 H38A 106.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C30' C29' C34' 120.0 . . ?
C30' C29' N3 126.5(4) . . ?
C34' C29' N3 113.4(4) . . ?
C29' C30' C31' 120.0 . . ?
C29' C30' C35' 120.8(6) . . ?
C31' C30' C35' 119.2(6) . . ?
C30' C31' C32' 120.0 . . ?
C30' C31' H31B 120.0 . . ?
C32' C31' H31B 120.0 . . ?
C33' C32' C31' 120.0 . . ?
C33' C32' H32B 120.0 . . ?
C31' C32' H32B 120.0 . . ?
C32' C33' C34' 120.0 . . ?
C32' C33' H33B 120.0 . . ?
C34' C33' H33B 120.0 . . ?
C33' C34' C29' 120.0 . . ?
C33' C34' C38' 119.5(6) . . ?
C29' C34' C38' 120.5(6) . . ?
C30' C35' C36' 114.5(9) . . ?
C30' C35' C37' 112.3(8) . . ?
C36' C35' C37' 110.1(8) . . ?
C30' C35' H35B 106.5 . . ?
C36' C35' H35B 106.5 . . ?
C37' C35' H35B 106.5 . . ?
C35' C36' H36D 109.5 . . ?
C35' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C35' C37' H37D 109.5 . . ?
C35' C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C35' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C40' C38' C34' 113.0(8) . . ?
C40' C38' C39' 108.4(8) . . ?
C34' C38' C39' 114.7(9) . . ?
C40' C38' H38B 106.8 . . ?
C34' C38' H38B 106.8 . . ?
C39' C38' H38B 106.8 . . ?
C38' C39' H39D 109.5 . . ?
C38' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C38' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C38' C40' H40D 109.5 . . ?
C38' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C38' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 N4 113.6(3) . . ?
C46 C41 N4 126.4(3) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 C47 122.8(4) . . ?
C43 C42 C47 117.2(4) . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 C50 115.7(4) . . ?
C41 C46 C50 124.1(4) . . ?
C49 C47 C48 112.8(8) . . ?
C49 C47 C42 116.4(7) . . ?
C48 C47 C42 108.7(7) . . ?
C49 C47 H47A 106.1 . . ?
C48 C47 H47A 106.1 . . ?
C42 C47 H47A 106.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 C51 114.4(6) . . ?
C46 C50 C52 112.3(6) . . ?
C51 C50 C52 108.3(6) . . ?
C46 C50 H50A 107.1 . . ?
C51 C50 H50A 107.1 . . ?
C52 C50 H50A 107.1 . . ?
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 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C42' C41' C46' 120.0 . . ?
C42' C41' N4 122.7(4) . . ?
C46' C41' N4 116.8(4) . . ?
C43' C42' C41' 120.0 . . ?
C43' C42' C47' 119.5(5) . . ?
C41' C42' C47' 120.3(5) . . ?
C44' C43' C42' 120.0 . . ?
C44' C43' H43B 120.0 . . ?
C42' C43' H43B 120.0 . . ?
C43' C44' C45' 120.0 . . ?
C43' C44' H44B 120.0 . . ?
C45' C44' H44B 120.0 . . ?
C46' C45' C44' 120.0 . . ?
C46' C45' H45B 120.0 . . ?
C44' C45' H45B 120.0 . . ?
C45' C46' C41' 120.0 . . ?
C45' C46' C50' 114.4(5) . . ?
C41' C46' C50' 125.3(5) . . ?
C49' C47' C42' 113.7(8) . . ?
C49' C47' C48' 111.5(10) . . ?
C42' C47' C48' 110.9(9) . . ?
C49' C47' H47B 106.8 . . ?
C42' C47' H47B 106.8 . . ?
C48' C47' H47B 106.8 . . ?
C47' C48' H48D 109.5 . . ?
C47' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47' C49' H49D 109.5 . . ?
C47' C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C47' C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C51' C50' C46' 113.9(8) . . ?
C51' C50' C52' 108.7(7) . . ?
C46' C50' C52' 111.4(7) . . ?
C51' C50' H50B 107.5 . . ?
C46' C50' H50B 107.5 . . ?
C52' C50' H50B 107.5 . . ?
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 . . ?
C50' C52' H52D 109.5 . . ?
C50' C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C50' C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
O2' Li1 O6' 96.1(5) . . ?
O4 Li1 O5 102.0(6) . . ?
O4 Li1 O3 73.8(4) . . ?
O5 Li1 O3 171.5(6) . . ?
O4 Li1 O6 92.0(5) . . ?
O5 Li1 O6 89.4(5) . . ?
O3 Li1 O6 83.5(5) . . ?
O4 Li1 O1 84.0(5) . . ?
O5 Li1 O1 93.3(5) . . ?
O3 Li1 O1 93.5(5) . . ?
O6 Li1 O1 175.5(6) . . ?
O2' Li1 O1' 73.5(5) . . ?
O6' Li1 O1' 169.3(6) . . ?
O2' Li1 O3' 84.5(5) . . ?
O6' Li1 O3' 85.5(5) . . ?
O1' Li1 O3' 90.9(5) . . ?
O4 Li1 O2 151.2(6) . . ?
O5 Li1 O2 100.6(6) . . ?
O3 Li1 O2 85.8(5) . . ?
O6 Li1 O2 105.8(5) . . ?
O1 Li1 O2 77.2(5) . . ?
O2' Li1 O4' 147.7(6) . . ?
O6' Li1 O4' 103.1(5) . . ?
O1' Li1 O4' 85.2(5) . . ?
O3' Li1 O4' 71.6(4) . . ?
O2' Li1 O5' 117.5(6) . . ?
O6' Li1 O5' 98.2(5) . . ?
O1' Li1 O5' 89.0(5) . . ?
O3' Li1 O5' 156.9(6) . . ?
O4' Li1 O5' 85.4(5) . . ?
C53 O1 C54 110.4(11) . . ?
C53 O1 Li1 120.0(9) . . ?
C54 O1 Li1 126.9(8) . . ?
C56 O2 C55 124.3(12) . . ?
C56 O2 Li1 118.0(9) . . ?
C55 O2 Li1 105.8(9) . . ?
O1 C53 H53A 109.5 . . ?
O1 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O1 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O1 C54 C55 99.6(11) . . ?
O1 C54 H54A 111.9 . . ?
C55 C54 H54A 111.9 . . ?
O1 C54 H54B 111.9 . . ?
C55 C54 H54B 111.9 . . ?
H54A C54 H54B 109.6 . . ?
O2 C55 C54 128.8(14) . . ?
O2 C55 H55A 105.1 . . ?
C54 C55 H55A 105.1 . . ?
O2 C55 H55B 105.1 . . ?
C54 C55 H55B 105.1 . . ?
H55A C55 H55B 105.9 . . ?
O2 C56 H56A 109.5 . . ?
O2 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O2 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53' O1' C54' 118.1(13) . . ?
C53' O1' Li1 127.7(9) . . ?
C54' O1' Li1 113.1(10) . . ?
C56' O2' C55' 100.7(11) . . ?
C56' O2' Li1 116.5(10) . . ?
C55' O2' Li1 104.1(13) . . ?
O1' C53' H53D 109.5 . . ?
O1' C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
O1' C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
O1' C54' C55' 94.1(13) . . ?
O1' C54' H54C 112.9 . . ?
C55' C54' H54C 112.9 . . ?
O1' C54' H54D 112.9 . . ?
C55' C54' H54D 112.9 . . ?
H54C C54' H54D 110.3 . . ?
O2' C55' C54' 96.0(13) . . ?
O2' C55' H55C 112.5 . . ?
C54' C55' H55C 112.5 . . ?
O2' C55' H55D 112.5 . . ?
C54' C55' H55D 112.5 . . ?
H55C C55' H55D 110.1 . . ?
O2' C56' H56D 109.5 . . ?
O2' C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
O2' C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C57 O3 C58 109.8(10) . . ?
C57 O3 Li1 132.7(9) . . ?
C58 O3 Li1 115.1(6) . . ?
C59 O4 C60 101.1(9) . . ?
C59 O4 Li1 121.5(7) . . ?
C60 O4 Li1 119.2(9) . . ?
O3 C57 H57A 109.5 . . ?
O3 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O3 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O3 C58 C59 113.7(9) . . ?
O3 C58 H58A 108.8 . . ?
C59 C58 H58A 108.8 . . ?
O3 C58 H58B 108.8 . . ?
C59 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
O4 C59 C58 97.8(8) . . ?
O4 C59 H59A 112.2 . . ?
C58 C59 H59A 112.2 . . ?
O4 C59 H59B 112.2 . . ?
C58 C59 H59B 112.2 . . ?
H59A C59 H59B 109.8 . . ?
O4 C60 H60A 109.5 . . ?
O4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57' O3' C58' 110.4(12) . . ?
C57' O3' Li1 115.9(11) . . ?
C58' O3' Li1 121.4(7) . . ?
C60' O4' C59' 120.0(12) . . ?
C60' O4' Li1 116.6(10) . . ?
C59' O4' Li1 108.6(7) . . ?
O3' C57' H57D 109.5 . . ?
O3' C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
O3' C57' H57F 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
O3' C58' C59' 100.1(9) . . ?
O3' C58' H58C 111.8 . . ?
C59' C58' H58C 111.8 . . ?
O3' C58' H58D 111.8 . . ?
C59' C58' H58D 111.8 . . ?
H58C C58' H58D 109.5 . . ?
O4' C59' C58' 108.5(10) . . ?
O4' C59' H59C 110.0 . . ?
C58' C59' H59C 110.0 . . ?
O4' C59' H59D 110.0 . . ?
C58' C59' H59D 110.0 . . ?
H59C C59' H59D 108.4 . . ?
O4' C60' H60D 109.5 . . ?
O4' C60' H60E 109.5 . . ?
H60D C60' H60E 109.5 . . ?
O4' C60' H60F 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C62 O5 C61 118.3(12) . . ?
C62 O5 Li1 107.9(9) . . ?
C61 O5 Li1 120.2(9) . . ?
C64 O6 C63 126.5(13) . . ?
C64 O6 Li1 118.4(10) . . ?
C63 O6 Li1 100.7(9) . . ?
O5 C61 H61A 109.5 . . ?
O5 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O5 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O5 C62 C63 110.8(13) . . ?
O5 C62 H62A 109.5 . . ?
C63 C62 H62A 109.5 . . ?
O5 C62 H62B 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
O6 C63 C62 125.7(14) . . ?
O6 C63 H63A 105.9 . . ?
C62 C63 H63A 105.9 . . ?
O6 C63 H63B 105.9 . . ?
C62 C63 H63B 105.9 . . ?
H63A C63 H63B 106.2 . . ?
O6 C64 H64A 109.5 . . ?
O6 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O6 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61' O5' C62' 123.4(13) . . ?
C61' O5' Li1 125.1(11) . . ?
C62' O5' Li1 91.7(10) . . ?
C64' O6' C63' 113.0(13) . . ?
C64' O6' Li1 111.1(9) . . ?
C63' O6' Li1 88.8(9) . . ?
O5' C61' H61D 109.5 . . ?
O5' C61' H61E 109.5 . . ?
H61D C61' H61E 109.5 . . ?
O5' C61' H61F 109.5 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
O5' C62' C63' 116.9(15) . . ?
O5' C62' H62C 108.1 . . ?
C63' C62' H62C 108.1 . . ?
O5' C62' H62D 108.1 . . ?
C63' C62' H62D 108.1 . . ?
H62C C62' H62D 107.3 . . ?
O6' C63' C62' 136.5(15) . . ?
O6' C63' H63C 103.0 . . ?
C62' C63' H63C 103.0 . . ?
O6' C63' H63D 103.0 . . ?
C62' C63' H63D 103.0 . . ?
H63C C63' H63D 105.1 . . ?
O6' C64' H64D 109.5 . . ?
O6' C64' H64E 109.5 . . ?
H64D C64' H64E 109.5 . . ?
O6' C64' H64F 109.5 . . ?
H64D C64' H64F 109.5 . . ?
H64E C64' H64F 109.5 . . ?
C1S O1S C2S 106.5(11) . . ?
C3S O2S C4S 112.1(14) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C3S 101.8(12) . . ?
O1S C2S H2SA 111.4 . . ?
C3S C2S H2SA 111.4 . . ?
O1S C2S H2SB 111.4 . . ?
C3S C2S H2SB 111.4 . . ?
H2SA C2S H2SB 109.3 . . ?
O2S C3S C2S 110.0(11) . . ?
O2S C3S H3SA 109.7 . . ?
C2S C3S H3SA 109.7 . . ?
O2S C3S H3SB 109.7 . . ?
C2S C3S H3SB 109.7 . . ?
H3SA C3S H3SB 108.2 . . ?
O2S C4S H4SA 109.5 . . ?
O2S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
O2S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

_refine_diff_density_max         1.578
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.094

