# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_dal_24_52
_database_code_depnum_ccdc_archive 'CCDC 2439982'
loop_
_audit_author_name
_audit_author_address
'Daniel K. Unruh'
;The University of Iowa
United States of America
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;
_audit_creation_date             2025-03-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H96 B2 Li2, 1[C6H14], 0.5[C6H14]'
_chemical_formula_sum            'C77 H117 B2 Li2'
_chemical_formula_weight         1078.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6910(6)
_cell_length_b                   13.2184(8)
_cell_length_c                   27.5291(15)
_cell_angle_alpha                94.734(2)
_cell_angle_beta                 95.397(2)
_cell_angle_gamma                108.591(2)
_cell_volume                     3644.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2341
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.374
_cell_measurement_theta_min      2.556
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0770 before and 0.0484 after correction.
The Ratio of minimum to maximum transmission is 0.9230.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.982
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1190
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.134
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            90201
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.377
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture DUO with Photon 3'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13465
_reflns_number_total             18108
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         18108
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+2.2148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1589
_refine_special_details          
'Disordered tert-butyl moieties were treated with RIGU and SIMU restraints.,SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 C61-C64 \\sim C61-C64A
 with sigma of 0.02
 C61-C62 \\sim C61-C62A
 with sigma of 0.02
 C61-C63 \\sim C61-C63A
 with sigma of 0.02
 C47-C49 \\sim C47-C49A
 with sigma of 0.02
 C47-C48 \\sim C47-C48A
 with sigma of 0.02
 C47-C50 \\sim C47-C50A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C64 \\sim C64A \\sim C63 \\sim C63A \\sim C62A \\sim C62: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C61, C63, C63A, C64, C64A, C62, C62A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=
 Sof(H63F)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(1)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(1)
 Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49A)=Sof(H49D)=Sof(H49E)=
 Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(2)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C12(H12), C22(H22), C24(H24),
 C26(H26), C33(H33), C34(H34), C35(H35), C38(H38), C40(H40), C42(H42), C52(H52),
  C54(H54), C56(H56)
6.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), B1(H1A,
 H1B,H1C), B2(H2A,H2B,H2C), C64(H64A,H64B,H64C), C62(H62A,H62B,H62C), C63(H63A,
 H63B,H63C), C64A(H64D,H64E,H64F), C63A(H63D,H63E,H63F), C62A(H62D,H62E,H62F),
 C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C48A(H48D,H48E,
 H48F), C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 1.01727(14) 0.40606(11) 0.34387(5) 0.0205(3) Uani 1 1 d . . . . .
C2 C 1.13841(14) 0.48305(12) 0.33576(5) 0.0212(3) Uani 1 1 d . . . . .
C3 C 1.25581(15) 0.50460(13) 0.36704(5) 0.0258(3) Uani 1 1 d . . . . .
H3 H 1.335172 0.556457 0.360386 0.031 Uiso 1 1 calc R U . . .
C4 C 1.25723(15) 0.45038(14) 0.40803(6) 0.0287(3) Uani 1 1 d . . . . .
H4 H 1.336841 0.465712 0.429937 0.034 Uiso 1 1 calc R U . . .
C5 C 1.14101(15) 0.37356(13) 0.41662(6) 0.0267(3) Uani 1 1 d . . . . .
H5 H 1.141873 0.336011 0.444561 0.032 Uiso 1 1 calc R U . . .
C6 C 1.02247(14) 0.35017(12) 0.38502(5) 0.0219(3) Uani 1 1 d . . . . .
C7 C 0.90483(15) 0.26355(12) 0.39713(5) 0.0227(3) Uani 1 1 d . . . . .
C8 C 0.84100(15) 0.17124(12) 0.36435(6) 0.0239(3) Uani 1 1 d . . . . .
H8 H 0.868901 0.165641 0.332765 0.029 Uiso 1 1 calc R U . . .
C9 C 0.73672(16) 0.08663(12) 0.37694(6) 0.0264(3) Uani 1 1 d . . . . .
C10 C 0.69520(16) 0.09881(12) 0.42291(6) 0.0266(3) Uani 1 1 d . . . . .
H10 H 0.623230 0.042581 0.431674 0.032 Uiso 1 1 calc R U . . .
C11 C 0.75583(15) 0.19110(12) 0.45674(6) 0.0251(3) Uani 1 1 d . . . . .
C12 C 0.86211(15) 0.27180(12) 0.44347(5) 0.0233(3) Uani 1 1 d . . . . .
H12 H 0.906718 0.333811 0.466263 0.028 Uiso 1 1 calc R U . . .
C13 C 0.67379(17) -0.01628(13) 0.34048(6) 0.0311(3) Uani 1 1 d . . . . .
C14 C 0.6085(2) 0.01191(16) 0.29388(8) 0.0453(5) Uani 1 1 d . . . . .
H14A H 0.535488 0.037358 0.301988 0.068 Uiso 1 1 calc R U . . .
H14B H 0.573603 -0.052111 0.269604 0.068 Uiso 1 1 calc R U . . .
H14C H 0.674713 0.068517 0.280239 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5676(2) -0.10239(16) 0.36157(9) 0.0555(6) Uani 1 1 d . . . . .
H15A H 0.607309 -0.120880 0.391685 0.083 Uiso 1 1 calc R U . . .
H15B H 0.531683 -0.166616 0.337444 0.083 Uiso 1 1 calc R U . . .
H15C H 0.495758 -0.074960 0.369120 0.083 Uiso 1 1 calc R U . . .
C16 C 0.7803(2) -0.06355(15) 0.32643(7) 0.0408(4) Uani 1 1 d . . . . .
H16A H 0.848650 -0.009861 0.312186 0.061 Uiso 1 1 calc R U . . .
H16B H 0.739461 -0.127282 0.302288 0.061 Uiso 1 1 calc R U . . .
H16C H 0.821159 -0.083843 0.355798 0.061 Uiso 1 1 calc R U . . .
C17 C 0.70130(17) 0.20118(13) 0.50601(6) 0.0312(3) Uani 1 1 d . . . . .
C18 C 0.6897(2) 0.10081(15) 0.53176(7) 0.0386(4) Uani 1 1 d . . . . .
H18A H 0.630165 0.037168 0.510586 0.058 Uiso 1 1 calc R U . . .
H18B H 0.653622 0.107583 0.562843 0.058 Uiso 1 1 calc R U . . .
H18C H 0.777881 0.093437 0.538336 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5621(2) 0.21157(18) 0.49586(8) 0.0465(5) Uani 1 1 d . . . . .
H19A H 0.569322 0.278196 0.481394 0.070 Uiso 1 1 calc R U . . .
H19B H 0.523703 0.213122 0.526749 0.070 Uiso 1 1 calc R U . . .
H19C H 0.504665 0.150004 0.472963 0.070 Uiso 1 1 calc R U . . .
C20 C 0.7900(2) 0.29913(17) 0.54076(7) 0.0543(6) Uani 1 1 d . . . . .
H20A H 0.879104 0.293568 0.547528 0.081 Uiso 1 1 calc R U . . .
H20B H 0.751749 0.302059 0.571615 0.081 Uiso 1 1 calc R U . . .
H20C H 0.796172 0.364608 0.525447 0.081 Uiso 1 1 calc R U . . .
C21 C 1.13887(13) 0.54422(12) 0.29232(5) 0.0218(3) Uani 1 1 d . . . . .
C22 C 1.13935(14) 0.49531(12) 0.24538(5) 0.0218(3) Uani 1 1 d . . . . .
H22 H 1.148187 0.425892 0.241872 0.026 Uiso 1 1 calc R U . . .
C23 C 1.12709(14) 0.54629(12) 0.20328(5) 0.0227(3) Uani 1 1 d . . . . .
C24 C 1.11476(14) 0.64814(12) 0.20985(6) 0.0242(3) Uani 1 1 d . . . . .
H24 H 1.104677 0.683187 0.181690 0.029 Uiso 1 1 calc R U . . .
C25 C 1.11663(14) 0.70127(12) 0.25658(6) 0.0240(3) Uani 1 1 d . . . . .
C26 C 1.12929(14) 0.64770(12) 0.29731(5) 0.0234(3) Uani 1 1 d . . . . .
H26 H 1.131480 0.682164 0.329207 0.028 Uiso 1 1 calc R U . . .
C27 C 1.10117(16) 0.81324(13) 0.26079(6) 0.0295(3) Uani 1 1 d . . . . .
C28 C 0.96423(19) 0.80533(15) 0.23453(8) 0.0422(4) Uani 1 1 d . . . . .
H28A H 0.954614 0.876803 0.236801 0.063 Uiso 1 1 calc R U . . .
H28B H 0.894072 0.756695 0.250172 0.063 Uiso 1 1 calc R U . . .
H28C H 0.956798 0.777465 0.199890 0.063 Uiso 1 1 calc R U . . .
C29 C 1.2098(2) 0.88970(15) 0.23587(9) 0.0489(5) Uani 1 1 d . . . . .
H29A H 1.202411 0.861224 0.201319 0.073 Uiso 1 1 calc R U . . .
H29B H 1.297541 0.895962 0.252568 0.073 Uiso 1 1 calc R U . . .
H29C H 1.198933 0.960719 0.237825 0.073 Uiso 1 1 calc R U . . .
C30 C 1.1118(2) 0.86123(16) 0.31412(7) 0.0477(5) Uani 1 1 d . . . . .
H30A H 1.106752 0.934079 0.314850 0.072 Uiso 1 1 calc R U . . .
H30B H 1.196847 0.864037 0.331920 0.072 Uiso 1 1 calc R U . . .
H30C H 1.038506 0.816332 0.329763 0.072 Uiso 1 1 calc R U . . .
C31 C 0.61878(14) 0.59400(11) 0.20560(5) 0.0209(3) Uani 1 1 d . . . . .
C32 C 0.54175(13) 0.61217(11) 0.24283(5) 0.0201(3) Uani 1 1 d . . . . .
C33 C 0.47117(14) 0.68394(11) 0.23965(5) 0.0222(3) Uani 1 1 d . . . . .
H33 H 0.420446 0.693936 0.265051 0.027 Uiso 1 1 calc R U . . .
C34 C 0.47483(15) 0.74094(12) 0.19937(6) 0.0249(3) Uani 1 1 d . . . . .
H34 H 0.429257 0.791829 0.197508 0.030 Uiso 1 1 calc R U . . .
C35 C 0.54609(15) 0.72261(12) 0.16175(5) 0.0239(3) Uani 1 1 d . . . . .
H35 H 0.548049 0.760948 0.133969 0.029 Uiso 1 1 calc R U . . .
C36 C 0.61492(14) 0.64875(12) 0.16408(5) 0.0218(3) Uani 1 1 d . . . . .
C37 C 0.67779(14) 0.62704(12) 0.12001(5) 0.0221(3) Uani 1 1 d . . . . .
C38 C 0.64531(15) 0.52113(13) 0.09745(5) 0.0243(3) Uani 1 1 d . . . . .
H38 H 0.589857 0.463823 0.112286 0.029 Uiso 1 1 calc R U . . .
C39 C 0.69234(15) 0.49820(13) 0.05394(6) 0.0266(3) Uani 1 1 d . . . . .
C40 C 0.77532(16) 0.58425(14) 0.03326(6) 0.0286(3) Uani 1 1 d . . . . .
H40 H 0.808631 0.569691 0.003615 0.034 Uiso 1 1 calc R U . . .
C41 C 0.81068(16) 0.69028(14) 0.05460(6) 0.0290(3) Uani 1 1 d . . . . .
C42 C 0.76047(15) 0.71023(13) 0.09837(5) 0.0256(3) Uani 1 1 d . . . . .
H42 H 0.783446 0.782058 0.113534 0.031 Uiso 1 1 calc R U . . .
C43 C 0.90164(18) 0.78549(15) 0.03248(6) 0.0370(4) Uani 1 1 d . . . . .
C44 C 1.0319(2) 0.8360(2) 0.06768(8) 0.0580(6) Uani 1 1 d . . . . .
H44A H 1.011863 0.861066 0.099605 0.087 Uiso 1 1 calc R U . . .
H44B H 1.090695 0.896896 0.053900 0.087 Uiso 1 1 calc R U . . .
H44C H 1.075951 0.782106 0.071958 0.087 Uiso 1 1 calc R U . . .
C45 C 0.8320(2) 0.86897(17) 0.02503(8) 0.0515(5) Uani 1 1 d . . . . .
H45A H 0.748074 0.835475 0.003351 0.077 Uiso 1 1 calc R U . . .
H45B H 0.889615 0.928591 0.010105 0.077 Uiso 1 1 calc R U . . .
H45C H 0.813926 0.896280 0.056871 0.077 Uiso 1 1 calc R U . . .
C46 C 0.9359(2) 0.75126(19) -0.01786(8) 0.0533(6) Uani 1 1 d . . . . .
H46A H 0.983234 0.699320 -0.014317 0.080 Uiso 1 1 calc R U . . .
H46B H 0.992558 0.814513 -0.030829 0.080 Uiso 1 1 calc R U . . .
H46C H 0.853754 0.718101 -0.040581 0.080 Uiso 1 1 calc R U . . .
C47 C 0.65198(17) 0.38326(14) 0.02741(6) 0.0311(3) Uani 1 1 d D . . . .
C51 C 0.53755(13) 0.55079(11) 0.28636(5) 0.0195(3) Uani 1 1 d . . . . .
C52 C 0.46233(13) 0.44191(11) 0.28154(5) 0.0206(3) Uani 1 1 d . . . . .
H52 H 0.405793 0.409950 0.251764 0.025 Uiso 1 1 calc R U . . .
C53 C 0.46804(13) 0.37853(11) 0.31948(5) 0.0207(3) Uani 1 1 d . . . . .
C54 C 0.55110(14) 0.42824(11) 0.36302(5) 0.0213(3) Uani 1 1 d . . . . .
H54 H 0.556376 0.386264 0.389049 0.026 Uiso 1 1 calc R U . . .
C55 C 0.62693(14) 0.53780(11) 0.36969(5) 0.0208(3) Uani 1 1 d . . . . .
C56 C 0.61808(14) 0.59808(11) 0.33083(5) 0.0206(3) Uani 1 1 d . . . . .
H56 H 0.667719 0.672619 0.334683 0.025 Uiso 1 1 calc R U . . .
C57 C 0.39011(15) 0.25767(12) 0.31082(6) 0.0261(3) Uani 1 1 d . . . . .
C58 C 0.41215(19) 0.20076(13) 0.35551(7) 0.0372(4) Uani 1 1 d . . . . .
H58A H 0.506954 0.210021 0.362645 0.056 Uiso 1 1 calc R U . . .
H58B H 0.361008 0.123973 0.348481 0.056 Uiso 1 1 calc R U . . .
H58C H 0.382575 0.231872 0.383998 0.056 Uiso 1 1 calc R U . . .
C59 C 0.24069(16) 0.23995(13) 0.29948(7) 0.0331(4) Uani 1 1 d . . . . .
H59A H 0.210584 0.272798 0.327324 0.050 Uiso 1 1 calc R U . . .
H59B H 0.191385 0.162674 0.293888 0.050 Uiso 1 1 calc R U . . .
H59C H 0.224773 0.273077 0.269976 0.050 Uiso 1 1 calc R U . . .
C60 C 0.43839(18) 0.20798(13) 0.26660(7) 0.0358(4) Uani 1 1 d . . . . .
H60A H 0.421772 0.241701 0.237377 0.054 Uiso 1 1 calc R U . . .
H60B H 0.390113 0.130547 0.260609 0.054 Uiso 1 1 calc R U . . .
H60C H 0.533942 0.220126 0.273744 0.054 Uiso 1 1 calc R U . . .
C61 C 0.71602(15) 0.58868(12) 0.41840(5) 0.0248(3) Uani 1 1 d D . . . .
C65 C 1.12030(15) 0.48577(13) 0.15240(5) 0.0267(3) Uani 1 1 d . . . . .
C66 C 0.99953(17) 0.38232(16) 0.14546(6) 0.0377(4) Uani 1 1 d . . . . .
H66A H 0.997158 0.340641 0.114051 0.057 Uiso 1 1 calc R U . . .
H66B H 0.917785 0.400847 0.145563 0.057 Uiso 1 1 calc R U . . .
H66C H 1.006560 0.339466 0.172353 0.057 Uiso 1 1 calc R U . . .
C67 C 1.24781(16) 0.45691(14) 0.14952(6) 0.0306(3) Uani 1 1 d . . . . .
H67A H 1.254114 0.408350 0.173975 0.046 Uiso 1 1 calc R U . . .
H67B H 1.325315 0.522600 0.156136 0.046 Uiso 1 1 calc R U . . .
H67C H 1.245403 0.421372 0.116593 0.046 Uiso 1 1 calc R U . . .
C68 C 1.1057(2) 0.55299(17) 0.11073(6) 0.0421(4) Uani 1 1 d . . . . .
H68A H 1.182148 0.619447 0.114819 0.063 Uiso 1 1 calc R U . . .
H68B H 1.023647 0.570720 0.111674 0.063 Uiso 1 1 calc R U . . .
H68C H 1.102139 0.511754 0.079060 0.063 Uiso 1 1 calc R U . . .
B1 B 0.88216(16) 0.39824(14) 0.31005(6) 0.0232(3) Uani 1 1 d . . . . .
H1A H 0.788608 0.338314 0.325524 0.035 Uiso 1 1 calc R U . . .
H1B H 0.886482 0.364803 0.268584 0.035 Uiso 1 1 calc R U . . .
H1C H 0.870830 0.485794 0.310857 0.035 Uiso 1 1 calc R U . . .
B2 B 0.71486(16) 0.52364(14) 0.21589(6) 0.0234(3) Uani 1 1 d . . . . .
H2A H 0.789907 0.533990 0.185451 0.035 Uiso 1 1 calc R U . . .
H2B H 0.648857 0.430668 0.213935 0.035 Uiso 1 1 calc R U . . .
H2C H 0.777336 0.553872 0.255941 0.035 Uiso 1 1 calc R U . . .
Li3 Li 0.6928(3) 0.4409(2) 0.29266(10) 0.0310(6) Uani 1 1 d . . . . .
Li2 Li 0.9198(3) 0.5142(2) 0.24350(10) 0.0311(6) Uani 1 1 d . . . . .
C64 C 0.8045(3) 0.5225(2) 0.43299(10) 0.0327(6) Uani 0.739(5) 1 d D U P A 1
H64A H 0.748683 0.448558 0.435354 0.049 Uiso 0.739(5) 1 calc R U P A 1
H64B H 0.857264 0.554258 0.464874 0.049 Uiso 0.739(5) 1 calc R U P A 1
H64C H 0.864139 0.522094 0.408097 0.049 Uiso 0.739(5) 1 calc R U P A 1
C62 C 0.6247(3) 0.5886(3) 0.45875(9) 0.0414(8) Uani 0.739(5) 1 d D U P A 1
H62A H 0.562280 0.625992 0.448964 0.062 Uiso 0.739(5) 1 calc R U P A 1
H62B H 0.679009 0.625453 0.489742 0.062 Uiso 0.739(5) 1 calc R U P A 1
H62C H 0.574884 0.514308 0.463109 0.062 Uiso 0.739(5) 1 calc R U P A 1
C63 C 0.8051(4) 0.7039(2) 0.41682(12) 0.0530(10) Uani 0.739(5) 1 d D U P A 1
H63A H 0.859034 0.705997 0.389800 0.079 Uiso 0.739(5) 1 calc R U P A 1
H63B H 0.863681 0.730202 0.447988 0.079 Uiso 0.739(5) 1 calc R U P A 1
H63C H 0.749833 0.749621 0.411641 0.079 Uiso 0.739(5) 1 calc R U P A 1
C64A C 0.7372(14) 0.5043(7) 0.4487(3) 0.056(2) Uani 0.261(5) 1 d D U P A 2
H64D H 0.651429 0.458907 0.456816 0.084 Uiso 0.261(5) 1 calc R U P A 2
H64E H 0.795989 0.539270 0.479124 0.084 Uiso 0.261(5) 1 calc R U P A 2
H64F H 0.778128 0.459731 0.429976 0.084 Uiso 0.261(5) 1 calc R U P A 2
C63A C 0.8486(8) 0.6656(9) 0.4065(3) 0.0422(19) Uani 0.261(5) 1 d D U P A 2
H63D H 0.893083 0.624704 0.387314 0.063 Uiso 0.261(5) 1 calc R U P A 2
H63E H 0.905816 0.700839 0.437119 0.063 Uiso 0.261(5) 1 calc R U P A 2
H63F H 0.831064 0.720057 0.387353 0.063 Uiso 0.261(5) 1 calc R U P A 2
C62A C 0.6448(7) 0.6528(7) 0.4468(3) 0.0346(17) Uani 0.261(5) 1 d D U P A 2
H62D H 0.633384 0.709571 0.427859 0.052 Uiso 0.261(5) 1 calc R U P A 2
H62E H 0.697807 0.685161 0.478550 0.052 Uiso 0.261(5) 1 calc R U P A 2
H62F H 0.557405 0.604808 0.452120 0.052 Uiso 0.261(5) 1 calc R U P A 2
C49 C 0.5758(2) 0.37825(18) -0.02342(7) 0.0392(5) Uani 0.891(3) 1 d D . P B 1
H49A H 0.495893 0.397693 -0.019490 0.059 Uiso 0.891(3) 1 calc R U P B 1
H49B H 0.549997 0.305167 -0.040462 0.059 Uiso 0.891(3) 1 calc R U P B 1
H49C H 0.632951 0.428711 -0.042730 0.059 Uiso 0.891(3) 1 calc R U P B 1
C48 C 0.7780(2) 0.35314(19) 0.02031(8) 0.0416(5) Uani 0.891(3) 1 d D . P B 1
H48A H 0.834610 0.404507 0.001220 0.062 Uiso 0.891(3) 1 calc R U P B 1
H48B H 0.752028 0.280560 0.002712 0.062 Uiso 0.891(3) 1 calc R U P B 1
H48C H 0.827109 0.355268 0.052482 0.062 Uiso 0.891(3) 1 calc R U P B 1
C50 C 0.5644(3) 0.30089(17) 0.05589(8) 0.0461(6) Uani 0.891(3) 1 d D . P B 1
H50A H 0.611259 0.304411 0.088668 0.069 Uiso 0.891(3) 1 calc R U P B 1
H50B H 0.543878 0.228780 0.038359 0.069 Uiso 0.891(3) 1 calc R U P B 1
H50C H 0.481539 0.316310 0.059033 0.069 Uiso 0.891(3) 1 calc R U P B 1
C48A C 0.695(2) 0.3725(15) -0.0235(6) 0.054(5) Uani 0.109(3) 1 d D . P B 2
H48D H 0.662974 0.418330 -0.044190 0.081 Uiso 0.109(3) 1 calc R U P B 2
H48E H 0.656613 0.297425 -0.038274 0.081 Uiso 0.109(3) 1 calc R U P B 2
H48F H 0.791980 0.394663 -0.020631 0.081 Uiso 0.109(3) 1 calc R U P B 2
C49A C 0.4938(14) 0.3386(17) 0.0170(8) 0.055(6) Uani 0.109(3) 1 d D . P B 2
H49D H 0.463382 0.376949 -0.008085 0.083 Uiso 0.109(3) 1 calc R U P B 2
H49E H 0.456395 0.349702 0.047371 0.083 Uiso 0.109(3) 1 calc R U P B 2
H49F H 0.464216 0.261617 0.005312 0.083 Uiso 0.109(3) 1 calc R U P B 2
C50A C 0.6932(19) 0.3099(13) 0.0594(7) 0.050(5) Uani 0.109(3) 1 d D . P B 2
H50D H 0.790440 0.334850 0.066781 0.075 Uiso 0.109(3) 1 calc R U P B 2
H50E H 0.662470 0.236709 0.042233 0.075 Uiso 0.109(3) 1 calc R U P B 2
H50F H 0.653792 0.310271 0.090122 0.075 Uiso 0.109(3) 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
C1 C2 1.419(2) . ?
C1 C6 1.409(2) . ?
C1 B1 1.613(2) . ?
C2 C3 1.388(2) . ?
C2 C21 1.497(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(2) . ?
C6 C7 1.492(2) . ?
C7 C8 1.393(2) . ?
C7 C12 1.402(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(2) . ?
C9 C10 1.393(2) . ?
C9 C13 1.541(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(2) . ?
C11 C12 1.390(2) . ?
C11 C17 1.538(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.532(3) . ?
C13 C15 1.527(3) . ?
C13 C16 1.528(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.531(2) . ?
C17 C19 1.540(3) . ?
C17 C20 1.528(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.398(2) . ?
C21 C26 1.400(2) . ?
C21 Li2 2.485(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.404(2) . ?
C22 Li2 2.435(3) . ?
C23 C24 1.393(2) . ?
C23 C65 1.538(2) . ?
C23 Li2 2.501(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.409(2) . ?
C24 Li2 2.572(3) . ?
C25 C26 1.393(2) . ?
C25 C27 1.537(2) . ?
C25 Li2 2.658(3) . ?
C26 H26 0.9500 . ?
C26 Li2 2.598(3) . ?
C27 C28 1.539(2) . ?
C27 C29 1.535(2) . ?
C27 C30 1.530(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.425(2) . ?
C31 C36 1.407(2) . ?
C31 B2 1.612(2) . ?
C32 C33 1.391(2) . ?
C32 C51 1.4979(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(2) . ?
C36 C37 1.492(2) . ?
C37 C38 1.404(2) . ?
C37 C42 1.390(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(2) . ?
C39 C40 1.401(2) . ?
C39 C47 1.539(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(2) . ?
C41 C42 1.403(2) . ?
C41 C43 1.535(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.539(3) . ?
C43 C45 1.531(3) . ?
C43 C46 1.535(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.537(2) . ?
C47 C48 1.546(3) . ?
C47 C50 1.519(3) . ?
C47 C48A 1.523(15) . ?
C47 C49A 1.592(14) . ?
C47 C50A 1.500(14) . ?
C51 C52 1.3949(19) . ?
C51 C56 1.4011(19) . ?
C51 Li3 2.533(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.401(2) . ?
C52 Li3 2.458(3) . ?
C53 C54 1.398(2) . ?
C53 C57 1.534(2) . ?
C53 Li3 2.484(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.403(2) . ?
C54 Li3 2.553(3) . ?
C55 C56 1.399(2) . ?
C55 C61 1.536(2) . ?
C55 Li3 2.653(3) . ?
C56 H56 0.9500 . ?
C56 Li3 2.629(3) . ?
C57 C58 1.532(2) . ?
C57 C59 1.536(2) . ?
C57 C60 1.543(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C64 1.528(3) . ?
C61 C62 1.546(3) . ?
C61 C63 1.524(3) . ?
C61 C64A 1.508(8) . ?
C61 C63A 1.540(7) . ?
C61 C62A 1.523(7) . ?
C65 C66 1.536(2) . ?
C65 C67 1.535(2) . ?
C65 C68 1.534(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
B1 H1A 1.2000 . ?
B1 H1B 1.2000 . ?
B1 H1C 1.2000 . ?
B1 Li3 2.288(3) . ?
B1 Li2 2.465(3) . ?
B2 H2A 1.2000 . ?
B2 H2B 1.2000 . ?
B2 H2C 1.2000 . ?
B2 Li3 2.455(3) . ?
B2 Li2 2.296(3) . ?
Li3 Li2 2.828(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 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
C2 C1 B1 118.64(12) . . ?
C6 C1 C2 116.48(13) . . ?
C6 C1 B1 124.46(13) . . ?
C1 C2 C21 118.75(12) . . ?
C3 C2 C1 122.29(13) . . ?
C3 C2 C21 118.95(13) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.98(14) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.16(14) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.38(14) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 122.75(13) . . ?
C5 C6 C1 120.66(14) . . ?
C5 C6 C7 116.59(13) . . ?
C8 C7 C6 121.27(13) . . ?
C8 C7 C12 119.00(14) . . ?
C12 C7 C6 119.63(13) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.39(14) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C13 119.55(14) . . ?
C10 C9 C8 117.91(14) . . ?
C10 C9 C13 122.54(14) . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.41(14) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C17 119.67(14) . . ?
C12 C11 C10 117.89(14) . . ?
C12 C11 C17 122.42(14) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.34(14) . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C9 108.97(13) . . ?
C15 C13 C9 112.31(14) . . ?
C15 C13 C14 108.26(17) . . ?
C15 C13 C16 108.20(15) . . ?
C16 C13 C9 110.38(14) . . ?
C16 C13 C14 108.64(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 C19 108.66(14) . . ?
C18 C17 C11 110.15(13) . . ?
C18 C17 C19 108.87(15) . . ?
C20 C17 C11 112.36(14) . . ?
C20 C17 C18 108.12(16) . . ?
C20 C17 C19 108.61(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C21 Li2 116.62(11) . . ?
C22 C21 C2 119.98(13) . . ?
C22 C21 C26 118.87(13) . . ?
C22 C21 Li2 71.52(10) . . ?
C26 C21 C2 121.00(13) . . ?
C26 C21 Li2 78.49(11) . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.58(14) . . ?
C21 C22 Li2 75.49(11) . . ?
C23 C22 H22 119.2 . . ?
C23 C22 Li2 76.10(11) . . ?
Li2 C22 H22 120.2 . . ?
C22 C23 C65 119.15(13) . . ?
C22 C23 Li2 70.88(10) . . ?
C24 C23 C22 117.61(13) . . ?
C24 C23 C65 123.15(13) . . ?
C24 C23 Li2 76.90(11) . . ?
C65 C23 Li2 119.36(12) . . ?
C23 C24 H24 118.7 . . ?
C23 C24 C25 122.63(14) . . ?
C23 C24 Li2 71.27(11) . . ?
C25 C24 H24 118.7 . . ?
C25 C24 Li2 77.74(11) . . ?
Li2 C24 H24 123.8 . . ?
C24 C25 C27 119.56(14) . . ?
C24 C25 Li2 71.05(10) . . ?
C26 C25 C24 117.74(14) . . ?
C26 C25 C27 122.67(14) . . ?
C26 C25 Li2 72.26(10) . . ?
C27 C25 Li2 126.08(11) . . ?
C21 C26 H26 119.2 . . ?
C21 C26 Li2 69.62(10) . . ?
C25 C26 C21 121.53(14) . . ?
C25 C26 H26 119.2 . . ?
C25 C26 Li2 77.03(11) . . ?
Li2 C26 H26 125.9 . . ?
C25 C27 C28 109.33(13) . . ?
C29 C27 C25 109.31(14) . . ?
C29 C27 C28 108.80(16) . . ?
C30 C27 C25 112.67(14) . . ?
C30 C27 C28 108.15(15) . . ?
C30 C27 C29 108.50(16) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 B2 118.78(12) . . ?
C36 C31 C32 116.48(13) . . ?
C36 C31 B2 124.41(13) . . ?
C31 C32 C51 118.02(12) . . ?
C33 C32 C31 122.11(13) . . ?
C33 C32 C51 119.87(13) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.03(13) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.16(14) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.23(14) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C37 121.79(13) . . ?
C35 C36 C31 120.85(13) . . ?
C35 C36 C37 117.29(13) . . ?
C38 C37 C36 119.61(13) . . ?
C42 C37 C36 121.41(14) . . ?
C42 C37 C38 118.80(14) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.56(14) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C40 117.92(15) . . ?
C38 C39 C47 122.16(14) . . ?
C40 C39 C47 119.88(14) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 C39 122.36(14) . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C42 118.01(14) . . ?
C40 C41 C43 123.04(15) . . ?
C42 C41 C43 118.95(15) . . ?
C37 C42 C41 121.35(15) . . ?
C37 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C41 C43 C44 108.81(15) . . ?
C45 C43 C41 109.88(15) . . ?
C45 C43 C44 110.15(18) . . ?
C45 C43 C46 107.19(17) . . ?
C46 C43 C41 112.26(16) . . ?
C46 C43 C44 108.54(17) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C39 C47 C48 109.66(14) . . ?
C39 C47 C49A 107.5(7) . . ?
C49 C47 C39 109.22(14) . . ?
C49 C47 C48 108.57(15) . . ?
C50 C47 C39 112.19(15) . . ?
C50 C47 C49 108.74(17) . . ?
C50 C47 C48 108.39(17) . . ?
C48A C47 C39 116.2(7) . . ?
C48A C47 C49A 103.4(11) . . ?
C50A C47 C39 111.3(7) . . ?
C50A C47 C48A 110.9(11) . . ?
C50A C47 C49A 106.9(12) . . ?
C32 C51 Li3 116.43(11) . . ?
C52 C51 C32 119.84(12) . . ?
C52 C51 C56 118.87(13) . . ?
C52 C51 Li3 70.84(10) . . ?
C56 C51 C32 121.01(12) . . ?
C56 C51 Li3 78.07(11) . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.67(13) . . ?
C51 C52 Li3 76.75(11) . . ?
C53 C52 H52 119.2 . . ?
C53 C52 Li3 74.54(10) . . ?
Li3 C52 H52 120.6 . . ?
C52 C53 C57 119.30(13) . . ?
C52 C53 Li3 72.54(10) . . ?
C54 C53 C52 117.77(13) . . ?
C54 C53 C57 122.84(13) . . ?
C54 C53 Li3 76.63(11) . . ?
C57 C53 Li3 117.94(12) . . ?
C53 C54 H54 118.8 . . ?
C53 C54 C55 122.43(13) . . ?
C53 C54 Li3 71.17(10) . . ?
C55 C54 H54 118.8 . . ?
C55 C54 Li3 78.35(11) . . ?
Li3 C54 H54 123.0 . . ?
C54 C55 C61 120.37(13) . . ?
C54 C55 Li3 70.46(10) . . ?
C56 C55 C54 117.87(13) . . ?
C56 C55 C61 121.76(13) . . ?
C56 C55 Li3 73.69(10) . . ?
C61 C55 Li3 126.70(11) . . ?
C51 C56 H56 119.3 . . ?
C51 C56 Li3 70.51(10) . . ?
C55 C56 C51 121.37(13) . . ?
C55 C56 H56 119.3 . . ?
C55 C56 Li3 75.59(10) . . ?
Li3 C56 H56 126.5 . . ?
C53 C57 C59 109.78(12) . . ?
C53 C57 C60 108.22(12) . . ?
C58 C57 C53 112.03(13) . . ?
C58 C57 C59 108.69(14) . . ?
C58 C57 C60 108.51(14) . . ?
C59 C57 C60 109.58(14) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55 C61 C62 107.91(14) . . ?
C55 C61 C63A 108.1(3) . . ?
C64 C61 C55 110.77(14) . . ?
C64 C61 C62 107.99(18) . . ?
C63 C61 C55 113.24(15) . . ?
C63 C61 C64 108.3(2) . . ?
C63 C61 C62 108.5(2) . . ?
C64A C61 C55 111.5(4) . . ?
C64A C61 C63A 111.8(6) . . ?
C64A C61 C62A 108.8(6) . . ?
C62A C61 C55 107.1(3) . . ?
C62A C61 C63A 109.4(5) . . ?
C66 C65 C23 108.57(13) . . ?
C67 C65 C23 109.44(12) . . ?
C67 C65 C66 109.48(14) . . ?
C68 C65 C23 112.08(14) . . ?
C68 C65 C66 108.69(14) . . ?
C68 C65 C67 108.55(14) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C1 B1 H1A 109.5 . . ?
C1 B1 H1B 109.5 . . ?
C1 B1 H1C 109.5 . . ?
C1 B1 Li3 153.48(14) . . ?
C1 B1 Li2 113.32(11) . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
Li3 B1 H1A 68.0 . . ?
Li3 B1 H1B 95.6 . . ?
Li3 B1 H1C 51.8 . . ?
Li3 B1 Li2 72.90(10) . . ?
Li2 B1 H1A 137.2 . . ?
Li2 B1 H1B 57.4 . . ?
Li2 B1 H1C 53.8 . . ?
C31 B2 H2A 109.5 . . ?
C31 B2 H2B 109.5 . . ?
C31 B2 H2C 109.5 . . ?
C31 B2 Li3 114.65(12) . . ?
C31 B2 Li2 149.90(14) . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
Li3 B2 H2A 135.4 . . ?
Li3 B2 H2B 61.5 . . ?
Li3 B2 H2C 49.3 . . ?
Li2 B2 H2A 65.6 . . ?
Li2 B2 H2B 99.7 . . ?
Li2 B2 H2C 51.6 . . ?
Li2 B2 Li3 72.96(10) . . ?
C51 Li3 C54 66.39(8) . . ?
C51 Li3 C55 56.11(8) . . ?
C51 Li3 C56 31.42(6) . . ?
C51 Li3 Li2 114.70(12) . . ?
C52 Li3 C51 32.41(6) . . ?
C52 Li3 C53 32.92(6) . . ?
C52 Li3 C54 57.09(8) . . ?
C52 Li3 C55 66.39(8) . . ?
C52 Li3 C56 56.37(8) . . ?
C52 Li3 Li2 136.24(13) . . ?
C53 Li3 C51 58.22(8) . . ?
C53 Li3 C54 32.19(6) . . ?
C53 Li3 C55 56.98(8) . . ?
C53 Li3 C56 66.53(8) . . ?
C53 Li3 Li2 168.21(14) . . ?
C54 Li3 C55 31.19(6) . . ?
C54 Li3 C56 55.16(7) . . ?
C54 Li3 Li2 157.53(14) . . ?
C55 Li3 Li2 128.90(13) . . ?
C56 Li3 C55 30.71(5) . . ?
C56 Li3 Li2 112.98(12) . . ?
B1 Li3 C51 160.24(15) . . ?
B1 Li3 C52 165.20(15) . . ?
B1 Li3 C53 133.48(13) . . ?
B1 Li3 C54 114.39(12) . . ?
B1 Li3 C55 113.38(12) . . ?
B1 Li3 C56 131.25(13) . . ?
B1 Li3 B2 106.16(12) . . ?
B1 Li3 Li2 56.43(9) . . ?
B2 Li3 C51 71.49(9) . . ?
B2 Li3 C52 85.40(10) . . ?
B2 Li3 C53 117.69(12) . . ?
B2 Li3 C54 137.78(13) . . ?
B2 Li3 C55 119.96(13) . . ?
B2 Li3 C56 89.39(10) . . ?
B2 Li3 Li2 50.92(8) . . ?
C21 Li2 C23 58.74(8) . . ?
C21 Li2 C24 66.72(8) . . ?
C21 Li2 C25 56.47(8) . . ?
C21 Li2 C26 31.89(6) . . ?
C21 Li2 Li3 116.61(12) . . ?
C22 Li2 C21 32.99(6) . . ?
C22 Li2 C23 33.02(6) . . ?
C22 Li2 C24 57.01(8) . . ?
C22 Li2 C25 66.66(8) . . ?
C22 Li2 C26 57.10(8) . . ?
C22 Li2 B1 87.23(10) . . ?
C22 Li2 Li3 137.90(13) . . ?
C23 Li2 C24 31.83(6) . . ?
C23 Li2 C25 56.81(8) . . ?
C23 Li2 C26 66.84(8) . . ?
C23 Li2 Li3 169.13(14) . . ?
C24 Li2 C25 31.21(6) . . ?
C24 Li2 C26 55.29(8) . . ?
C24 Li2 Li3 158.38(14) . . ?
C25 Li2 Li3 130.55(13) . . ?
C26 Li2 C25 30.71(6) . . ?
C26 Li2 Li3 115.05(12) . . ?
B1 Li2 C21 72.29(9) . . ?
B1 Li2 C23 119.77(12) . . ?
B1 Li2 C24 138.97(13) . . ?
B1 Li2 C25 120.34(12) . . ?
B1 Li2 C26 89.83(10) . . ?
B1 Li2 Li3 50.67(9) . . ?
B2 Li2 C21 163.28(15) . . ?
B2 Li2 C22 162.09(15) . . ?
B2 Li2 C23 131.23(13) . . ?
B2 Li2 C24 114.08(12) . . ?
B2 Li2 C25 114.77(13) . . ?
B2 Li2 C26 133.55(14) . . ?
B2 Li2 B1 105.60(12) . . ?
B2 Li2 Li3 56.11(9) . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64A H64D 109.5 . . ?
C61 C64A H64E 109.5 . . ?
C61 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C61 C63A H63D 109.5 . . ?
C61 C63A H63E 109.5 . . ?
C61 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C61 C62A H62D 109.5 . . ?
C61 C62A H62E 109.5 . . ?
C61 C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C48A H48D 109.5 . . ?
C47 C48A H48E 109.5 . . ?
C47 C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47 C49A H49D 109.5 . . ?
C47 C49A H49E 109.5 . . ?
C47 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47 C50A H50D 109.5 . . ?
C47 C50A H50E 109.5 . . ?
C47 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.3(2) . . . . ?
C1 C2 C21 C22 -77.75(17) . . . . ?
C1 C2 C21 C26 97.68(17) . . . . ?
C1 C2 C21 Li2 5.35(18) . . . . ?
C1 C6 C7 C8 59.7(2) . . . . ?
C1 C6 C7 C12 -124.16(16) . . . . ?
C2 C1 C6 C5 2.2(2) . . . . ?
C2 C1 C6 C7 -177.27(13) . . . . ?
C2 C1 B1 Li3 -92.6(3) . . . . ?
C2 C1 B1 Li2 5.85(18) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C2 C21 C22 C23 173.87(13) . . . . ?
C2 C21 C22 Li2 110.64(14) . . . . ?
C2 C21 C26 C25 -173.69(13) . . . . ?
C2 C21 C26 Li2 -114.27(14) . . . . ?
C3 C2 C21 C22 103.16(16) . . . . ?
C3 C2 C21 C26 -81.42(18) . . . . ?
C3 C2 C21 Li2 -173.75(13) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C1 -1.4(2) . . . . ?
C4 C5 C6 C7 178.13(14) . . . . ?
C5 C6 C7 C8 -119.80(16) . . . . ?
C5 C6 C7 C12 56.36(19) . . . . ?
C6 C1 C2 C3 -1.4(2) . . . . ?
C6 C1 C2 C21 179.54(13) . . . . ?
C6 C1 B1 Li3 79.8(3) . . . . ?
C6 C1 B1 Li2 178.23(14) . . . . ?
C6 C7 C8 C9 175.45(14) . . . . ?
C6 C7 C12 C11 -177.78(13) . . . . ?
C7 C8 C9 C10 2.1(2) . . . . ?
C7 C8 C9 C13 -176.94(14) . . . . ?
C8 C7 C12 C11 -1.5(2) . . . . ?
C8 C9 C10 C11 -1.3(2) . . . . ?
C8 C9 C13 C14 -63.6(2) . . . . ?
C8 C9 C13 C15 176.48(17) . . . . ?
C8 C9 C13 C16 55.6(2) . . . . ?
C9 C10 C11 C12 -0.9(2) . . . . ?
C9 C10 C11 C17 177.55(15) . . . . ?
C10 C9 C13 C14 117.43(18) . . . . ?
C10 C9 C13 C15 -2.5(2) . . . . ?
C10 C9 C13 C16 -123.36(17) . . . . ?
C10 C11 C12 C7 2.3(2) . . . . ?
C10 C11 C17 C18 51.8(2) . . . . ?
C10 C11 C17 C19 -67.39(19) . . . . ?
C10 C11 C17 C20 172.40(17) . . . . ?
C12 C7 C8 C9 -0.7(2) . . . . ?
C12 C11 C17 C18 -129.89(16) . . . . ?
C12 C11 C17 C19 110.93(18) . . . . ?
C12 C11 C17 C20 -9.3(2) . . . . ?
C13 C9 C10 C11 177.71(15) . . . . ?
C17 C11 C12 C7 -176.06(14) . . . . ?
C21 C2 C3 C4 178.78(14) . . . . ?
C21 C22 C23 C24 0.2(2) . . . . ?
C21 C22 C23 C65 -176.55(13) . . . . ?
C21 C22 C23 Li2 -62.93(14) . . . . ?
C22 C21 C26 C25 1.8(2) . . . . ?
C22 C21 C26 Li2 61.21(13) . . . . ?
C22 C23 C24 C25 1.2(2) . . . . ?
C22 C23 C24 Li2 -59.92(13) . . . . ?
C22 C23 C65 C66 59.41(18) . . . . ?
C22 C23 C65 C67 -60.04(18) . . . . ?
C22 C23 C65 C68 179.47(14) . . . . ?
C23 C24 C25 C26 -1.0(2) . . . . ?
C23 C24 C25 C27 -179.44(13) . . . . ?
C23 C24 C25 Li2 -58.04(14) . . . . ?
C24 C23 C65 C66 -117.16(16) . . . . ?
C24 C23 C65 C67 123.39(16) . . . . ?
C24 C23 C65 C68 2.9(2) . . . . ?
C24 C25 C26 C21 -0.5(2) . . . . ?
C24 C25 C26 Li2 -56.39(13) . . . . ?
C24 C25 C27 C28 62.32(19) . . . . ?
C24 C25 C27 C29 -56.7(2) . . . . ?
C24 C25 C27 C30 -177.40(15) . . . . ?
C26 C21 C22 C23 -1.6(2) . . . . ?
C26 C21 C22 Li2 -64.88(14) . . . . ?
C26 C25 C27 C28 -116.01(17) . . . . ?
C26 C25 C27 C29 125.00(17) . . . . ?
C26 C25 C27 C30 4.3(2) . . . . ?
C27 C25 C26 C21 177.87(13) . . . . ?
C27 C25 C26 Li2 121.96(15) . . . . ?
C31 C32 C33 C34 -0.3(2) . . . . ?
C31 C32 C51 C52 -74.43(17) . . . . ?
C31 C32 C51 C56 99.35(16) . . . . ?
C31 C32 C51 Li3 7.67(17) . . . . ?
C31 C36 C37 C38 53.12(19) . . . . ?
C31 C36 C37 C42 -131.81(15) . . . . ?
C32 C31 C36 C35 4.4(2) . . . . ?
C32 C31 C36 C37 -172.66(13) . . . . ?
C32 C31 B2 Li3 6.58(18) . . . . ?
C32 C31 B2 Li2 -92.0(3) . . . . ?
C32 C33 C34 C35 2.1(2) . . . . ?
C32 C51 C52 C53 172.27(13) . . . . ?
C32 C51 C52 Li3 110.11(14) . . . . ?
C32 C51 C56 C55 -172.15(13) . . . . ?
C32 C51 C56 Li3 -113.81(14) . . . . ?
C33 C32 C51 C52 105.30(16) . . . . ?
C33 C32 C51 C56 -80.92(17) . . . . ?
C33 C32 C51 Li3 -172.60(12) . . . . ?
C33 C34 C35 C36 -0.6(2) . . . . ?
C34 C35 C36 C31 -2.7(2) . . . . ?
C34 C35 C36 C37 174.43(13) . . . . ?
C35 C36 C37 C38 -123.99(15) . . . . ?
C35 C36 C37 C42 51.07(19) . . . . ?
C36 C31 C32 C33 -2.9(2) . . . . ?
C36 C31 C32 C51 176.80(12) . . . . ?
C36 C31 B2 Li3 179.79(13) . . . . ?
C36 C31 B2 Li2 81.2(3) . . . . ?
C36 C37 C38 C39 174.33(14) . . . . ?
C36 C37 C42 C41 -174.65(14) . . . . ?
C37 C38 C39 C40 0.8(2) . . . . ?
C37 C38 C39 C47 -176.85(14) . . . . ?
C38 C37 C42 C41 0.5(2) . . . . ?
C38 C39 C40 C41 -0.4(2) . . . . ?
C38 C39 C47 C49 117.10(18) . . . . ?
C38 C39 C47 C48 -124.05(17) . . . . ?
C38 C39 C47 C50 -3.5(2) . . . . ?
C38 C39 C47 C48A 171.4(10) . . . . ?
C38 C39 C47 C49A 56.2(9) . . . . ?
C38 C39 C47 C50A -60.5(9) . . . . ?
C39 C40 C41 C42 0.0(2) . . . . ?
C39 C40 C41 C43 179.91(15) . . . . ?
C40 C39 C47 C49 -60.5(2) . . . . ?
C40 C39 C47 C48 58.3(2) . . . . ?
C40 C39 C47 C50 178.83(16) . . . . ?
C40 C39 C47 C48A -6.3(10) . . . . ?
C40 C39 C47 C49A -121.4(9) . . . . ?
C40 C39 C47 C50A 121.9(9) . . . . ?
C40 C41 C42 C37 0.0(2) . . . . ?
C40 C41 C43 C44 -114.2(2) . . . . ?
C40 C41 C43 C45 125.17(18) . . . . ?
C40 C41 C43 C46 6.0(3) . . . . ?
C42 C37 C38 C39 -0.9(2) . . . . ?
C42 C41 C43 C44 65.8(2) . . . . ?
C42 C41 C43 C45 -54.9(2) . . . . ?
C42 C41 C43 C46 -174.07(17) . . . . ?
C43 C41 C42 C37 -179.96(15) . . . . ?
C47 C39 C40 C41 177.36(15) . . . . ?
C51 C32 C33 C34 180.00(13) . . . . ?
C51 C52 C53 C54 0.7(2) . . . . ?
C51 C52 C53 C57 -176.01(13) . . . . ?
C51 C52 C53 Li3 -63.25(14) . . . . ?
C52 C51 C56 C55 1.7(2) . . . . ?
C52 C51 C56 Li3 60.02(13) . . . . ?
C52 C53 C54 C55 0.3(2) . . . . ?
C52 C53 C54 Li3 -61.73(13) . . . . ?
C52 C53 C57 C58 177.88(14) . . . . ?
C52 C53 C57 C59 -61.27(18) . . . . ?
C52 C53 C57 C60 58.29(17) . . . . ?
C53 C54 C55 C56 -0.2(2) . . . . ?
C53 C54 C55 C61 179.62(13) . . . . ?
C53 C54 C55 Li3 -58.58(14) . . . . ?
C54 C53 C57 C58 1.4(2) . . . . ?
C54 C53 C57 C59 122.23(15) . . . . ?
C54 C53 C57 C60 -118.21(16) . . . . ?
C54 C55 C56 C51 -0.8(2) . . . . ?
C54 C55 C56 Li3 -56.71(13) . . . . ?
C54 C55 C61 C64 50.3(2) . . . . ?
C54 C55 C61 C62 -67.7(2) . . . . ?
C54 C55 C61 C63 172.2(2) . . . . ?
C54 C55 C61 C64A 15.3(6) . . . . ?
C54 C55 C61 C63A 138.5(5) . . . . ?
C54 C55 C61 C62A -103.7(4) . . . . ?
C56 C51 C52 C53 -1.6(2) . . . . ?
C56 C51 C52 Li3 -63.80(14) . . . . ?
C56 C55 C61 C64 -129.83(19) . . . . ?
C56 C55 C61 C62 112.1(2) . . . . ?
C56 C55 C61 C63 -8.0(3) . . . . ?
C56 C55 C61 C64A -164.9(6) . . . . ?
C56 C55 C61 C63A -41.6(5) . . . . ?
C56 C55 C61 C62A 76.2(4) . . . . ?
C57 C53 C54 C55 176.84(13) . . . . ?
C57 C53 C54 Li3 114.83(15) . . . . ?
C61 C55 C56 C51 179.38(13) . . . . ?
C61 C55 C56 Li3 123.45(14) . . . . ?
C65 C23 C24 C25 177.79(13) . . . . ?
C65 C23 C24 Li2 116.70(15) . . . . ?
B1 C1 C2 C3 171.59(14) . . . . ?
B1 C1 C2 C21 -7.47(19) . . . . ?
B1 C1 C6 C5 -170.35(14) . . . . ?
B1 C1 C6 C7 10.2(2) . . . . ?
B2 C31 C32 C33 170.82(13) . . . . ?
B2 C31 C32 C51 -9.46(19) . . . . ?
B2 C31 C36 C35 -168.99(14) . . . . ?
B2 C31 C36 C37 14.0(2) . . . . ?
Li3 C51 C52 C53 62.16(14) . . . . ?
Li3 C51 C56 C55 -58.34(14) . . . . ?
Li3 C52 C53 C54 63.93(14) . . . . ?
Li3 C52 C53 C57 -112.75(14) . . . . ?
Li3 C53 C54 C55 62.01(15) . . . . ?
Li3 C53 C57 C58 93.14(16) . . . . ?
Li3 C53 C57 C59 -146.00(13) . . . . ?
Li3 C53 C57 C60 -26.44(17) . . . . ?
Li3 C54 C55 C56 58.35(13) . . . . ?
Li3 C54 C55 C61 -121.80(14) . . . . ?
Li3 C55 C56 C51 55.94(14) . . . . ?
Li3 C55 C61 C64 -37.0(2) . . . . ?
Li3 C55 C61 C62 -155.01(19) . . . . ?
Li3 C55 C61 C63 84.8(3) . . . . ?
Li3 C55 C61 C64A -72.0(6) . . . . ?
Li3 C55 C61 C63A 51.2(5) . . . . ?
Li3 C55 C61 C62A 169.0(4) . . . . ?
Li2 C21 C22 C23 63.23(14) . . . . ?
Li2 C21 C26 C25 -59.42(14) . . . . ?
Li2 C22 C23 C24 63.13(14) . . . . ?
Li2 C22 C23 C65 -113.63(14) . . . . ?
Li2 C23 C24 C25 61.10(15) . . . . ?
Li2 C23 C65 C66 -23.90(18) . . . . ?
Li2 C23 C65 C67 -143.35(13) . . . . ?
Li2 C23 C65 C68 96.16(16) . . . . ?
Li2 C24 C25 C26 57.00(13) . . . . ?
Li2 C24 C25 C27 -121.41(14) . . . . ?
Li2 C25 C26 C21 55.91(14) . . . . ?
Li2 C25 C27 C28 -24.9(2) . . . . ?
Li2 C25 C27 C29 -143.90(15) . . . . ?
Li2 C25 C27 C30 95.39(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.644 0.000 0.000 708.0 109.9 '2 C6H14'
2 0.000 0.000 0.500 202.1 48.1 '1 C6H14'

_olex2_exptl_crystal_mounting_method 'MiTeGen 100 micron MicroLoop'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_mo_dal24_73
_database_code_depnum_ccdc_archive 'CCDC 2439983'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;University of Iowa
United States of America
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT094_mo_dal24_73         
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.27 Report
RESPONSE: Due to slight disorder about the uranium atom. 
;
_vrf_PLAT213_mo_dal24_73         
;
PROBLEM: Atom C65             has ADP max/min Ratio .....        3.3 prolat
RESPONSE: Due to slight disorder about tert-butyl moiety.
;
_vrf_PLAT220_mo_dal24_73         
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.9 Ratio 
RESPONSE: Due to slight disorder about tert-butyl moieties within the 
          structure.
;
_vrf_PLAT222_mo_dal24_73         
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        5.5 Ratio 
RESPONSE: Due to slight disorder about tert-butyl and hexane moieties 
          within the structure.
;
_vrf_PLAT242_mo_dal24_73         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         U1 Check 
RESPONSE: Due to slight disorder of the molecules bound to the uranium atom.
;
_vrf_PLAT601_mo_dal24_73         
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS   <=         34 Ang**3
RESPONSE: There was no electron density detected in this void space.
;
_vrf_PLAT910_mo_dal24_73         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          5 Note  
RESPONSE: These reflections were omitted due to slight misalignment of the 
          beamstop.
;
_vrf_PLAT911_mo_dal24_73         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         22 Report
RESPONSE: These reflections were omitted during the absorption correction.
;
_vrf_PLAT913_mo_dal24_73         
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....         15 Note  
RESPONSE: These reflections were omitted due to slight misalignment of the 
          beamstop.
;
_vrf_PLAT971_mo_dal24_73         
;
PROBLEM: Check Calcd Resid. Dens.  0.86Ang From U1              1.93 eA-3  
RESPONSE: Due to slight disorder about the uranium atom.
;
_vrf_PLAT977_mo_dal24_73         
;
PROBLEM: Check Negative Difference Density on H70       .      -0.38 eA-3  
RESPONSE: Due to slight disorder about the uranium atom that creates 
          ripples in the electron density map near the hydrogen atom 
          positions of the BH3 moieties.
;
# end Validation Reply Form

_audit_creation_date             2025-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7221)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_formula_moiety         'C110 H162.58 B3 O4 U, 2(C5 H12)'
_chemical_formula_sum            'C120 H186.58 B3 O4 U'
_chemical_formula_weight         1963.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.7381(6)
_cell_length_b                   16.4819(5)
_cell_length_c                   30.7694(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.2340(10)
_cell_angle_gamma                90
_cell_volume                     11522.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9671
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.375
_cell_measurement_theta_min      2.471
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0788 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.9441.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4182
_exptl_crystal_preparation       'Salt Metathesis'
_exptl_crystal_recrystallization_method 'Concentrate and cool'
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            126317
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.411
_diffrn_reflns_theta_min         1.998
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE DUO'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11341
_reflns_number_total             11804
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.865
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         11804
_refine_ls_number_restraints     522
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+23.3190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0706
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 C59-C60 \\sim C59-C65
 with sigma of 0.02
 C59-C66 \\sim C59-C63
 with sigma of 0.02
 C59-C62 \\sim C59-C61
 with sigma of 0.02
 C18-C21 \\sim C18-C20
 with sigma of 0.02
 C18-C19 \\sim C18-C24
 with sigma of 0.02
 C18-C23 \\sim C18-C22
 with sigma of 0.02
 C31-C35 \\sim C31-C34
 with sigma of 0.02
 C31-C33 \\sim C31-C32
 with sigma of 0.02
 C31-C37 \\sim C31-C36
 with sigma of 0.02
 C38-C44 \\sim C38-C43
 with sigma of 0.02
 C38-C40 \\sim C38-C39
 with sigma of 0.02
 C38-C42 \\sim C38-C41
 with sigma of 0.02
 O1-C69 \\sim O1-C68
 with sigma of 0.02
 O2-C70 \\sim O2-C71
 with sigma of 0.02
 C69-C70 \\sim C68-C71
 with sigma of 0.02
 O1-C70 \\sim O1-C71
 with sigma of 0.04
 O2-C69 \\sim O2-C68
 with sigma of 0.04
 C73-C74 \\sim C82-C80
 with sigma of 0.02
 C74-C75 \\sim C80-C79
 with sigma of 0.02
 C75-C81 \\sim C79-C78
 with sigma of 0.02
 C81-C76 \\sim C78-C77
 with sigma of 0.02
 C73-C75 \\sim C82-C79
 with sigma of 0.04
 C74-C81 \\sim C80-C78
 with sigma of 0.04
 C75-C76 \\sim C79-C77
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C31 \\sim C35 \\sim C33 \\sim C37 \\sim C34 \\sim C36 \\sim C32: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C18 \\sim C21 \\sim C19 \\sim C23 \\sim C20 \\sim C24 \\sim C22: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C38 \\sim C44 \\sim C40 \\sim C42 \\sim C43 \\sim C39 \\sim C41: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C75 \\sim C81 \\sim C76 \\sim C82 \\sim C80 \\sim C79 \\sim C78 \\sim C77 \\sim
C73 \\sim C74: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C71) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C31, C35, C33, C37, C34, C36, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C18, C21, C19, C23, C20, C24, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C38, C44, C40, C42, C43, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C73, C74, C75, C81, C82, C80, C79, C78, C76, C77
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=1-FVAR(1)
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(1)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=1-FVAR(2)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(2)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(3)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(3)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(4)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(4)
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(C71)=Sof(H71A)=Sof(H71B)=1-FVAR(5)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70)=FVAR(5)
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(C79)=
 Sof(H79A)=Sof(H79B)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C77)=Sof(H77A)=Sof(H77B)=
 Sof(H77C)=1-FVAR(6)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=
 Sof(H75A)=Sof(H75B)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C76)=Sof(H76A)=Sof(H76B)=
 Sof(H76C)=FVAR(6)
 Fixed Sof: H2A(0.5) H2B(0.5) H2C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C74(H74A,H74B), C75(H75A,H75B), C81(H81A,H81B), C68(H68A,
 H68B), C71(H71A,H71B), C80(H80A,H80B), C79(H79A,H79B), C78(H78A,H78B)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C54(H54), C5(H5), C47(H47), C10(H10), C30(H30), C50(H50), C8(H8),
 C52(H52), C28(H28), C4(H4), C26(H26), C3(H3), C48(H48), C70(H70)
6.c Idealised Me refined as rotating group:
 B2(H2A,H2B,H2C), C58(H58A,H58B,H58C), C67(H67A,H67B,H67C), C56(H56A,H56B,
 H56C), B1(H1A,H1B,H1C), C57(H57A,H57B,H57C), C72(H72A,H72B,H72C), C17(H17A,
 H17B,H17C), C15(H15A,H15B,H15C), C35(H35A,H35B,H35C), C33(H33A,H33B,H33C),
 C14(H14A,H14B,H14C), C37(H37A,H37B,H37C), C60(H60A,H60B,H60C), C21(H21A,H21B,
 H21C), C44(H44A,H44B,H44C), C66(H66A,H66B,H66C), C62(H62A,H62B,H62C), C73(H73A,
 H73B,H73C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C19(H19A,H19B,H19C),
 C23(H23A,H23B,H23C), C76(H76A,H76B,H76C), C61(H61A,H61B,H61C), C63(H63A,H63B,
 H63C), C65(H65A,H65B,H65C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C22(H22A,
 H22B,H22C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C32(H32A,H32B,H32C),
 C43(H43A,H43B,H43C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C82(H82A,H82B,
 H82C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
U1 U 0.500000 0.23659(2) 0.250000 0.01540(4) Uani 1 2 d S T P A .
O1 O 0.47870(9) 0.24756(11) 0.16675(6) 0.0330(4) Uani 1 1 d D . . . .
O2 O 0.51148(8) 0.09589(11) 0.20077(6) 0.0305(4) Uani 1 1 d D . . . .
C45 C 0.500000 0.4992(2) 0.250000 0.0178(6) Uani 1 2 d S T P A .
C53 C 0.67885(10) 0.45039(14) 0.32244(8) 0.0209(5) Uani 1 1 d . . . . .
C12 C 0.34128(10) 0.02551(15) 0.18411(8) 0.0210(5) Uani 1 1 d . . . . .
H12 H 0.349333 0.001482 0.211768 0.025 Uiso 1 1 calc R U . . .
C6 C 0.28517(10) 0.13526(13) 0.22144(8) 0.0178(4) Uani 1 1 d . . . . .
C46 C 0.53698(10) 0.54563(14) 0.27896(8) 0.0200(5) Uani 1 1 d . . . . .
C7 C 0.31218(10) 0.10049(14) 0.18160(8) 0.0197(5) Uani 1 1 d . . . . .
C54 C 0.63182(10) 0.47117(14) 0.29443(8) 0.0198(5) Uani 1 1 d . . . . .
H54 H 0.633481 0.458989 0.264330 0.024 Uiso 1 1 calc R U . . .
C49 C 0.58226(10) 0.50964(14) 0.30996(8) 0.0198(5) Uani 1 1 d . . . . .
C11 C 0.35867(10) -0.01456(15) 0.14667(8) 0.0234(5) Uani 1 1 d . . . . .
C1 C 0.31745(10) 0.17425(13) 0.25575(8) 0.0179(4) Uani 1 1 d . . . . .
C5 C 0.22451(10) 0.12337(14) 0.22359(8) 0.0220(5) Uani 1 1 d . . . . .
H5 H 0.203429 0.099296 0.199645 0.026 Uiso 1 1 calc R U . . .
C29 C 0.35765(11) 0.33311(15) 0.37944(8) 0.0247(5) Uani 1 1 d . . . . .
C47 C 0.53537(10) 0.63036(15) 0.27950(9) 0.0249(5) Uani 1 1 d . . . . .
H47 H 0.558984 0.659042 0.300503 0.030 Uiso 1 1 calc R U . . .
C25 C 0.31610(10) 0.22366(15) 0.33474(8) 0.0220(5) Uani 1 1 d . . . . .
C10 C 0.34830(12) 0.02406(16) 0.10654(8) 0.0273(5) Uani 1 1 d . . . . .
H10 H 0.360539 -0.001992 0.080875 0.033 Uiso 1 1 calc R U . . .
C30 C 0.33360(10) 0.30381(15) 0.33985(8) 0.0236(5) Uani 1 1 d . . . . .
H30 H 0.329155 0.339853 0.315852 0.028 Uiso 1 1 calc R U . . .
C50 C 0.57933(11) 0.52529(15) 0.35421(8) 0.0244(5) Uani 1 1 d . . . . .
H50 H 0.545564 0.551636 0.364750 0.029 Uiso 1 1 calc R U . . .
C55 C 0.73549(10) 0.41097(14) 0.30608(9) 0.0235(5) Uani 1 1 d . . . . .
C9 C 0.32083(13) 0.09893(15) 0.10299(8) 0.0290(6) Uani 1 1 d . . . . .
C8 C 0.30191(11) 0.13525(15) 0.14105(8) 0.0249(5) Uani 1 1 d . . . . .
H8 H 0.281358 0.185378 0.139023 0.030 Uiso 1 1 calc R U . . .
C2 C 0.28640(10) 0.19225(13) 0.29361(8) 0.0198(5) Uani 1 1 d . . . . .
C52 C 0.67431(11) 0.46617(15) 0.36653(9) 0.0255(5) Uani 1 1 d . . . . .
H52 H 0.706082 0.451204 0.385844 0.031 Uiso 1 1 calc R U . . .
B2 B 0.500000 0.4011(2) 0.250000 0.0177(7) Uani 1 2 d S T P . .
H2A H 0.451598 0.376829 0.239969 0.027 Uiso 0.5 1 calc R U P A .
H2B H 0.514072 0.376829 0.285677 0.027 Uiso 0.5 1 calc R U P . .
H2C H 0.534330 0.376829 0.224354 0.027 Uiso 0.5 1 calc R U P . .
C51 C 0.62512(11) 0.50302(16) 0.38362(8) 0.0259(5) Uani 1 1 d . . . . .
C28 C 0.36564(13) 0.27859(18) 0.41344(9) 0.0349(6) Uani 1 1 d . . . . .
H28 H 0.382213 0.297454 0.440400 0.042 Uiso 1 1 calc R U . . .
C4 C 0.19460(11) 0.14603(15) 0.25995(9) 0.0253(5) Uani 1 1 d . . . . .
H4 H 0.153107 0.139775 0.260569 0.030 Uiso 1 1 calc R U . . .
C58 C 0.73179(12) 0.39511(16) 0.25711(9) 0.0297(6) Uani 1 1 d . . . . .
H58A H 0.698049 0.359870 0.250027 0.045 Uiso 1 1 calc R U . . .
H58B H 0.768021 0.368570 0.248339 0.045 Uiso 1 1 calc R U . . .
H58C H 0.726916 0.446726 0.241577 0.045 Uiso 1 1 calc R U . . .
C26 C 0.32463(13) 0.17098(17) 0.36989(9) 0.0344(6) Uani 1 1 d . . . . .
H26 H 0.312681 0.115994 0.366755 0.041 Uiso 1 1 calc R U . . .
C67 C 0.43686(15) 0.30237(19) 0.14701(9) 0.0401(7) Uani 1 1 d . . . . .
H67A H 0.397349 0.278814 0.147896 0.060 Uiso 1 1 calc R U . . .
H67B H 0.446676 0.311945 0.116706 0.060 Uiso 1 1 calc R U . . .
H67C H 0.437873 0.353910 0.162902 0.060 Uiso 1 1 calc R U . . .
C56 C 0.78862(11) 0.46602(16) 0.31635(10) 0.0315(6) Uani 1 1 d . . . . .
H56A H 0.782848 0.518211 0.301534 0.047 Uiso 1 1 calc R U . . .
H56B H 0.824389 0.440075 0.306251 0.047 Uiso 1 1 calc R U . . .
H56C H 0.792576 0.474932 0.347815 0.047 Uiso 1 1 calc R U . . .
C31 C 0.37216(12) 0.42370(16) 0.38391(9) 0.0308(5) Uani 1 1 d D U . . .
C3 C 0.22593(11) 0.17791(15) 0.29541(9) 0.0241(5) Uani 1 1 d . . . . .
H3 H 0.206171 0.190185 0.321248 0.029 Uiso 1 1 calc R U . . .
B1 B 0.38411(11) 0.20253(17) 0.25089(9) 0.0197(5) Uani 1 1 d . . . . .
H1A H 0.410177 0.151941 0.231240 0.030 Uiso 1 1 calc R U . A .
H1B H 0.407227 0.211244 0.286312 0.030 Uiso 1 1 calc R U . . .
H1C H 0.384978 0.265634 0.231474 0.030 Uiso 1 1 calc R U . . .
C48 C 0.500000 0.6732(2) 0.250000 0.0271(8) Uani 1 2 d S T P . .
H48 H 0.500003 0.730886 0.249998 0.033 Uiso 1 2 calc R U P . .
C57 C 0.74417(12) 0.32891(15) 0.32870(10) 0.0297(6) Uani 1 1 d . . . . .
H57A H 0.749139 0.337245 0.360167 0.045 Uiso 1 1 calc R U . . .
H57B H 0.779282 0.302325 0.317910 0.045 Uiso 1 1 calc R U . . .
H57C H 0.709643 0.294616 0.322518 0.045 Uiso 1 1 calc R U . . .
C27 C 0.35012(15) 0.1965(2) 0.40941(9) 0.0411(7) Uani 1 1 d . . . . .
C13 C 0.38426(12) -0.10114(16) 0.14767(9) 0.0289(6) Uani 1 1 d . . . . .
C69 C 0.46852(16) 0.1699(2) 0.14327(12) 0.0258(11) Uani 0.712(8) 1 d D . P A 1
H69A H 0.467963 0.179095 0.111462 0.031 Uiso 0.712(8) 1 calc R U P A 1
H69B H 0.430263 0.146288 0.150922 0.031 Uiso 0.712(8) 1 calc R U P A 1
C59 C 0.62134(13) 0.52297(19) 0.43213(9) 0.0366(7) Uani 1 1 d D . . . .
C72 C 0.55577(15) 0.0360(2) 0.21184(15) 0.0576(11) Uani 1 1 d . . . . .
H72A H 0.594432 0.056187 0.203897 0.086 Uiso 1 1 calc R U . . .
H72B H 0.546866 -0.014370 0.195965 0.086 Uiso 1 1 calc R U . . .
H72C H 0.556108 0.025380 0.243190 0.086 Uiso 1 1 calc R U . . .
C70 C 0.5181(2) 0.1134(3) 0.15671(13) 0.0337(11) Uani 0.712(8) 1 d D . P A 1
H70 H 0.547980 0.093511 0.138778 0.040 Uiso 0.712(8) 1 calc R U P A 1
C17 C 0.39979(16) -0.1299(2) 0.19369(11) 0.0478(8) Uani 1 1 d . . . . .
H17A H 0.416724 -0.184512 0.192662 0.072 Uiso 1 1 calc R U . . .
H17B H 0.364151 -0.131056 0.210592 0.072 Uiso 1 1 calc R U . . .
H17C H 0.428489 -0.092658 0.207449 0.072 Uiso 1 1 calc R U . . .
C18 C 0.30870(17) 0.14052(19) 0.05863(10) 0.0468(7) Uani 1 1 d D U . . .
C15 C 0.43966(14) -0.1058(2) 0.12087(12) 0.0465(8) Uani 1 1 d . . . . .
H15A H 0.470158 -0.070373 0.133894 0.070 Uiso 1 1 calc R U . . .
H15B H 0.430142 -0.088089 0.091006 0.070 Uiso 1 1 calc R U . . .
H15C H 0.454054 -0.161802 0.120578 0.070 Uiso 1 1 calc R U . . .
C35 C 0.39897(19) 0.4438(2) 0.42905(12) 0.0435(10) Uani 0.865(6) 1 d D U P B 1
H35A H 0.371171 0.428863 0.451250 0.065 Uiso 0.865(6) 1 calc R U P B 1
H35B H 0.407236 0.502079 0.430893 0.065 Uiso 0.865(6) 1 calc R U P B 1
H35C H 0.435644 0.413324 0.433890 0.065 Uiso 0.865(6) 1 calc R U P B 1
C33 C 0.4148(2) 0.4490(2) 0.34994(13) 0.0452(10) Uani 0.865(6) 1 d D U P B 1
H33A H 0.450566 0.415874 0.352961 0.068 Uiso 0.865(6) 1 calc R U P B 1
H33B H 0.425028 0.506305 0.353961 0.068 Uiso 0.865(6) 1 calc R U P B 1
H33C H 0.396541 0.441048 0.320880 0.068 Uiso 0.865(6) 1 calc R U P B 1
C14 C 0.33776(14) -0.15888(18) 0.12714(12) 0.0433(7) Uani 1 1 d . . . . .
H14A H 0.353659 -0.214122 0.126600 0.065 Uiso 1 1 calc R U . . .
H14B H 0.327585 -0.141251 0.097375 0.065 Uiso 1 1 calc R U . . .
H14C H 0.302430 -0.158027 0.144393 0.065 Uiso 1 1 calc R U . . .
C38 C 0.3601(2) 0.1382(2) 0.44813(11) 0.0658(10) Uani 1 1 d D U . . .
C37 C 0.31480(17) 0.4720(2) 0.37783(18) 0.0493(11) Uani 0.865(6) 1 d D U P B 1
H37A H 0.296792 0.460490 0.349035 0.074 Uiso 0.865(6) 1 calc R U P B 1
H37B H 0.323329 0.530131 0.380288 0.074 Uiso 0.865(6) 1 calc R U P B 1
H37C H 0.287615 0.456220 0.400287 0.074 Uiso 0.865(6) 1 calc R U P B 1
C60 C 0.6269(2) 0.6140(3) 0.43763(13) 0.0522(13) Uani 0.819(6) 1 d D . P C 1
H60A H 0.595664 0.641029 0.420201 0.078 Uiso 0.819(6) 1 calc R U P C 1
H60B H 0.665355 0.631786 0.427894 0.078 Uiso 0.819(6) 1 calc R U P C 1
H60C H 0.623275 0.628149 0.468344 0.078 Uiso 0.819(6) 1 calc R U P C 1
C21 C 0.3337(4) 0.2244(3) 0.0592(2) 0.0446(14) Uani 0.558(5) 1 d D U P D 1
H21A H 0.317218 0.255310 0.083075 0.067 Uiso 0.558(5) 1 calc R U P D 1
H21B H 0.323636 0.251367 0.031508 0.067 Uiso 0.558(5) 1 calc R U P D 1
H21C H 0.376581 0.221586 0.063401 0.067 Uiso 0.558(5) 1 calc R U P D 1
C44 C 0.3508(3) 0.0485(2) 0.43469(14) 0.0668(13) Uani 0.907(5) 1 d D U P E 1
H44A H 0.309571 0.040070 0.425268 0.100 Uiso 0.907(5) 1 calc R U P E 1
H44B H 0.360596 0.013207 0.459577 0.100 Uiso 0.907(5) 1 calc R U P E 1
H44C H 0.376297 0.035328 0.410731 0.100 Uiso 0.907(5) 1 calc R U P E 1
C66 C 0.5613(2) 0.4947(4) 0.44819(14) 0.0609(15) Uani 0.819(6) 1 d D . P C 1
H66A H 0.558222 0.509212 0.478909 0.091 Uiso 0.819(6) 1 calc R U P C 1
H66B H 0.557903 0.435767 0.444881 0.091 Uiso 0.819(6) 1 calc R U P C 1
H66C H 0.529636 0.521287 0.430993 0.091 Uiso 0.819(6) 1 calc R U P C 1
C62 C 0.6692(2) 0.4796(3) 0.45955(12) 0.0513(13) Uani 0.819(6) 1 d D . P C 1
H62A H 0.707959 0.499741 0.451748 0.077 Uiso 0.819(6) 1 calc R U P C 1
H62B H 0.666957 0.421058 0.454041 0.077 Uiso 0.819(6) 1 calc R U P C 1
H62C H 0.663456 0.490053 0.490444 0.077 Uiso 0.819(6) 1 calc R U P C 1
C73 C 0.4132(2) 0.7875(3) 0.32541(17) 0.0602(11) Uani 0.843(4) 1 d D U P F 1
H73A H 0.389073 0.792323 0.298441 0.090 Uiso 0.843(4) 1 calc R U P F 1
H73B H 0.454828 0.793702 0.318962 0.090 Uiso 0.843(4) 1 calc R U P F 1
H73C H 0.401954 0.829820 0.345835 0.090 Uiso 0.843(4) 1 calc R U P F 1
C74 C 0.40401(19) 0.7088(3) 0.34451(16) 0.0568(10) Uani 0.843(4) 1 d D U P F 1
H74A H 0.414230 0.666394 0.323317 0.068 Uiso 0.843(4) 1 calc R U P F 1
H74B H 0.361786 0.702692 0.350523 0.068 Uiso 0.843(4) 1 calc R U P F 1
C40 C 0.3182(3) 0.1600(3) 0.48338(14) 0.0877(15) Uani 0.907(5) 1 d D U P E 1
H40A H 0.327050 0.214920 0.494041 0.131 Uiso 0.907(5) 1 calc R U P E 1
H40B H 0.322924 0.121335 0.507443 0.131 Uiso 0.907(5) 1 calc R U P E 1
H40C H 0.277656 0.158046 0.471483 0.131 Uiso 0.907(5) 1 calc R U P E 1
C75 C 0.4411(2) 0.6954(3) 0.38736(16) 0.0626(11) Uani 0.843(4) 1 d D U P F 1
H75A H 0.435174 0.638851 0.397055 0.075 Uiso 0.843(4) 1 calc R U P F 1
H75B H 0.483199 0.701509 0.380959 0.075 Uiso 0.843(4) 1 calc R U P F 1
C42 C 0.4248(3) 0.1441(3) 0.46558(17) 0.0881(16) Uani 0.907(5) 1 d D U P E 1
H42A H 0.451233 0.131259 0.442148 0.132 Uiso 0.907(5) 1 calc R U P E 1
H42B H 0.431288 0.105485 0.489506 0.132 Uiso 0.907(5) 1 calc R U P E 1
H42C H 0.432712 0.199271 0.476123 0.132 Uiso 0.907(5) 1 calc R U P E 1
C81 C 0.4286(2) 0.7478(4) 0.4221(2) 0.0789(14) Uani 0.843(4) 1 d D U P F 1
H81A H 0.385790 0.746591 0.426951 0.095 Uiso 0.843(4) 1 calc R U P F 1
H81B H 0.439242 0.804048 0.414291 0.095 Uiso 0.843(4) 1 calc R U P F 1
C19 C 0.2360(3) 0.1580(4) 0.05550(18) 0.0518(14) Uani 0.558(5) 1 d D U P D 1
H19A H 0.214774 0.106427 0.057084 0.078 Uiso 0.558(5) 1 calc R U P D 1
H19B H 0.225504 0.184999 0.027881 0.078 Uiso 0.558(5) 1 calc R U P D 1
H19C H 0.225163 0.192948 0.079706 0.078 Uiso 0.558(5) 1 calc R U P D 1
C23 C 0.3198(4) 0.0930(4) 0.02047(18) 0.0533(16) Uani 0.558(5) 1 d D U P D 1
H23A H 0.362055 0.082240 0.019187 0.080 Uiso 0.558(5) 1 calc R U P D 1
H23B H 0.306311 0.122896 -0.005581 0.080 Uiso 0.558(5) 1 calc R U P D 1
H23C H 0.298446 0.041402 0.021866 0.080 Uiso 0.558(5) 1 calc R U P D 1
C76 C 0.4642(4) 0.7225(6) 0.4668(3) 0.124(3) Uani 0.843(4) 1 d D U P F 1
H76A H 0.505085 0.709776 0.460483 0.186 Uiso 0.843(4) 1 calc R U P F 1
H76B H 0.445631 0.674695 0.479374 0.186 Uiso 0.843(4) 1 calc R U P F 1
H76C H 0.463349 0.767587 0.487500 0.186 Uiso 0.843(4) 1 calc R U P F 1
C61 C 0.6780(8) 0.5712(15) 0.4483(7) 0.062(7) Uani 0.181(6) 1 d D . P C 2
H61A H 0.679323 0.623419 0.433140 0.093 Uiso 0.181(6) 1 calc R U P C 2
H61B H 0.713164 0.539555 0.442029 0.093 Uiso 0.181(6) 1 calc R U P C 2
H61C H 0.676648 0.580490 0.479672 0.093 Uiso 0.181(6) 1 calc R U P C 2
C63 C 0.6172(11) 0.4454(11) 0.4591(5) 0.060(7) Uani 0.181(6) 1 d D . P C 2
H63A H 0.649489 0.408858 0.452078 0.090 Uiso 0.181(6) 1 calc R U P C 2
H63B H 0.579480 0.418664 0.452304 0.090 Uiso 0.181(6) 1 calc R U P C 2
H63C H 0.620040 0.459072 0.490072 0.090 Uiso 0.181(6) 1 calc R U P C 2
C65 C 0.5699(9) 0.5783(17) 0.4444(6) 0.068(8) Uani 0.181(6) 1 d D . P C 2
H65A H 0.576044 0.596618 0.474560 0.101 Uiso 0.181(6) 1 calc R U P C 2
H65B H 0.532890 0.547991 0.441517 0.101 Uiso 0.181(6) 1 calc R U P C 2
H65C H 0.568126 0.625440 0.425011 0.101 Uiso 0.181(6) 1 calc R U P C 2
C20 C 0.2961(7) 0.2247(5) 0.0595(3) 0.066(2) Uani 0.442(5) 1 d D U P D 2
H20A H 0.257153 0.233268 0.071262 0.098 Uiso 0.442(5) 1 calc R U P D 2
H20B H 0.296606 0.246654 0.029914 0.098 Uiso 0.442(5) 1 calc R U P D 2
H20C H 0.325891 0.252541 0.077954 0.098 Uiso 0.442(5) 1 calc R U P D 2
C24 C 0.2712(4) 0.0869(5) 0.0295(2) 0.0456(17) Uani 0.442(5) 1 d D U P D 2
H24A H 0.289477 0.033182 0.027713 0.068 Uiso 0.442(5) 1 calc R U P D 2
H24B H 0.267567 0.110857 0.000396 0.068 Uiso 0.442(5) 1 calc R U P D 2
H24C H 0.232035 0.081488 0.041434 0.068 Uiso 0.442(5) 1 calc R U P D 2
C22 C 0.3742(4) 0.1366(6) 0.0343(3) 0.0582(18) Uani 0.442(5) 1 d D U P D 2
H22A H 0.403758 0.166621 0.051835 0.087 Uiso 0.442(5) 1 calc R U P D 2
H22B H 0.370078 0.161112 0.005281 0.087 Uiso 0.442(5) 1 calc R U P D 2
H22C H 0.386553 0.079974 0.031604 0.087 Uiso 0.442(5) 1 calc R U P D 2
C34 C 0.4341(9) 0.4343(16) 0.4058(9) 0.047(4) Uani 0.135(6) 1 d D U P B 2
H34A H 0.434124 0.413213 0.435551 0.071 Uiso 0.135(6) 1 calc R U P B 2
H34B H 0.444541 0.491969 0.406419 0.071 Uiso 0.135(6) 1 calc R U P B 2
H34C H 0.462968 0.404328 0.389172 0.071 Uiso 0.135(6) 1 calc R U P B 2
C36 C 0.3246(11) 0.4724(16) 0.4050(10) 0.048(4) Uani 0.135(6) 1 d D U P B 2
H36A H 0.287243 0.465183 0.388455 0.072 Uiso 0.135(6) 1 calc R U P B 2
H36B H 0.335420 0.529952 0.405199 0.072 Uiso 0.135(6) 1 calc R U P B 2
H36C H 0.320342 0.453588 0.434896 0.072 Uiso 0.135(6) 1 calc R U P B 2
C32 C 0.3833(12) 0.4668(13) 0.3393(6) 0.035(3) Uani 0.135(6) 1 d D U P B 2
H32A H 0.409925 0.433576 0.322372 0.053 Uiso 0.135(6) 1 calc R U P B 2
H32B H 0.401192 0.520154 0.344763 0.053 Uiso 0.135(6) 1 calc R U P B 2
H32C H 0.345833 0.473606 0.322861 0.053 Uiso 0.135(6) 1 calc R U P B 2
C43 C 0.390(2) 0.058(2) 0.4400(16) 0.078(5) Uani 0.093(5) 1 d D U P E 2
H43A H 0.374946 0.034698 0.412537 0.117 Uiso 0.093(5) 1 calc R U P E 2
H43B H 0.383010 0.020455 0.463872 0.117 Uiso 0.093(5) 1 calc R U P E 2
H43C H 0.432872 0.066860 0.438261 0.117 Uiso 0.093(5) 1 calc R U P E 2
C39 C 0.2963(12) 0.109(3) 0.4547(15) 0.077(4) Uani 0.093(5) 1 d D U P E 2
H39A H 0.272404 0.153995 0.464711 0.116 Uiso 0.093(5) 1 calc R U P E 2
H39B H 0.296713 0.065258 0.476527 0.116 Uiso 0.093(5) 1 calc R U P E 2
H39C H 0.279325 0.087977 0.427116 0.116 Uiso 0.093(5) 1 calc R U P E 2
C41 C 0.382(3) 0.188(2) 0.4892(9) 0.073(5) Uani 0.093(5) 1 d D U P E 2
H41A H 0.420512 0.211384 0.484060 0.110 Uiso 0.093(5) 1 calc R U P E 2
H41B H 0.384782 0.151799 0.514500 0.110 Uiso 0.093(5) 1 calc R U P E 2
H41C H 0.353704 0.231414 0.494638 0.110 Uiso 0.093(5) 1 calc R U P E 2
C68 C 0.5116(5) 0.1949(6) 0.1386(3) 0.038(3) Uani 0.288(8) 1 d D . P A 2
H68A H 0.554604 0.200982 0.143717 0.045 Uiso 0.288(8) 1 calc R U P A 2
H68B H 0.501165 0.204408 0.107475 0.045 Uiso 0.288(8) 1 calc R U P A 2
C71 C 0.4903(6) 0.1151(6) 0.1536(3) 0.030(3) Uani 0.288(8) 1 d D U P A 2
H71A H 0.504525 0.072169 0.134039 0.036 Uiso 0.288(8) 1 calc R U P A 2
H71B H 0.446766 0.114499 0.151668 0.036 Uiso 0.288(8) 1 calc R U P A 2
C82 C 0.4045(12) 0.8014(15) 0.3769(10) 0.075(4) Uani 0.157(4) 1 d D U P F 2
H82A H 0.377604 0.825733 0.354906 0.112 Uiso 0.157(4) 1 calc R U P F 2
H82B H 0.444641 0.802012 0.366496 0.112 Uiso 0.157(4) 1 calc R U P F 2
H82C H 0.403123 0.832651 0.403976 0.112 Uiso 0.157(4) 1 calc R U P F 2
C80 C 0.3870(13) 0.7196(16) 0.3848(8) 0.075(3) Uani 0.157(4) 1 d D U P F 2
H80A H 0.408703 0.681845 0.366200 0.091 Uiso 0.157(4) 1 calc R U P F 2
H80B H 0.344324 0.712893 0.378220 0.091 Uiso 0.157(4) 1 calc R U P F 2
C79 C 0.4017(13) 0.7014(18) 0.4341(8) 0.083(3) Uani 0.157(4) 1 d D U P F 2
H79A H 0.364096 0.699092 0.449220 0.100 Uiso 0.157(4) 1 calc R U P F 2
H79B H 0.419533 0.646648 0.436124 0.100 Uiso 0.157(4) 1 calc R U P F 2
C78 C 0.4397(15) 0.7560(17) 0.4575(10) 0.083(3) Uani 0.157(4) 1 d D U P F 2
H78A H 0.418285 0.801660 0.470533 0.100 Uiso 0.157(4) 1 calc R U P F 2
H78B H 0.471773 0.776935 0.439677 0.100 Uiso 0.157(4) 1 calc R U P F 2
C77 C 0.4629(15) 0.689(2) 0.4937(11) 0.089(6) Uani 0.157(4) 1 d D U P F 2
H77A H 0.473396 0.638634 0.478924 0.133 Uiso 0.157(4) 1 calc R U P F 2
H77B H 0.431607 0.678006 0.513887 0.133 Uiso 0.157(4) 1 calc R U P F 2
H77C H 0.497539 0.710307 0.509840 0.133 Uiso 0.157(4) 1 calc R U P F 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
U1 O1 2.5947(19) . ?
U1 O1 2.5947(19) 2_655 ?
U1 O2 2.7877(18) . ?
U1 O2 2.7877(18) 2_655 ?
U1 B2 2.711(4) . ?
U1 B1 2.695(3) 2_655 ?
U1 B1 2.695(3) . ?
U1 H1C 2.6978 . ?
O1 C67 1.430(3) . ?
O1 C69 1.483(4) . ?
O1 C68 1.453(9) . ?
O2 C72 1.442(3) . ?
O2 C70 1.400(5) . ?
O2 C71 1.545(10) . ?
C45 C46 1.424(3) . ?
C45 C46 1.424(3) 2_655 ?
C45 B2 1.617(5) . ?
C53 C54 1.390(3) . ?
C53 C55 1.544(3) . ?
C53 C52 1.389(4) . ?
C12 H12 0.9500 . ?
C12 C7 1.403(3) . ?
C12 C11 1.398(3) . ?
C6 C7 1.506(3) . ?
C6 C1 1.416(3) . ?
C6 C5 1.397(3) . ?
C46 C49 1.498(3) . ?
C46 C47 1.397(3) . ?
C7 C8 1.385(3) . ?
C54 H54 0.9500 . ?
C54 C49 1.394(3) . ?
C49 C50 1.390(4) . ?
C11 C10 1.401(4) . ?
C11 C13 1.541(4) . ?
C1 C2 1.417(3) . ?
C1 B1 1.598(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(4) . ?
C29 C30 1.402(3) . ?
C29 C28 1.386(4) . ?
C29 C31 1.534(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(3) . ?
C25 C30 1.387(3) . ?
C25 C2 1.503(3) . ?
C25 C26 1.395(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(4) . ?
C30 H30 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.402(4) . ?
C55 C58 1.528(4) . ?
C55 C56 1.534(3) . ?
C55 C57 1.530(3) . ?
C9 C8 1.398(4) . ?
C9 C18 1.543(4) . ?
C8 H8 0.9500 . ?
C2 C3 1.398(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.394(4) . ?
B2 H2A 1.2000 . ?
B2 H2B 1.2000 . ?
B2 H2C 1.2000 . ?
C51 C59 1.534(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.402(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.392(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C31 C35 1.531(4) . ?
C31 C33 1.512(5) . ?
C31 C37 1.533(5) . ?
C31 C34 1.547(16) . ?
C31 C36 1.513(16) . ?
C31 C32 1.576(16) . ?
C3 H3 0.9500 . ?
B1 H1A 1.2000 . ?
B1 H1B 1.2000 . ?
B1 H1C 1.2000 . ?
C48 H48 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C27 C38 1.541(4) . ?
C13 C17 1.522(4) . ?
C13 C15 1.534(4) . ?
C13 C14 1.540(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.508(6) . ?
C59 C60 1.515(5) . ?
C59 C66 1.542(5) . ?
C59 C62 1.529(5) . ?
C59 C61 1.577(14) . ?
C59 C63 1.528(15) . ?
C59 C65 1.542(15) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C70 H70 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C21 1.495(6) . ?
C18 C19 1.678(7) . ?
C18 C23 1.442(7) . ?
C18 C20 1.418(9) . ?
C18 C24 1.501(7) . ?
C18 C22 1.694(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C38 C44 1.548(6) . ?
C38 C40 1.514(7) . ?
C38 C42 1.549(7) . ?
C38 C43 1.52(2) . ?
C38 C39 1.55(2) . ?
C38 C41 1.569(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C74 1.442(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.553(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C81 1.413(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C76 1.622(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C71 1.481(12) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 C80 1.430(19) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C79 1.569(19) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C78 1.42(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C77 1.64(2) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 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
O1 U1 O1 172.01(8) . 2_655 ?
O1 U1 O2 62.57(6) 2_655 2_655 ?
O1 U1 O2 125.21(6) . 2_655 ?
O1 U1 O2 125.21(6) 2_655 . ?
O1 U1 O2 62.57(6) . . ?
O1 U1 B2 86.00(4) 2_655 . ?
O1 U1 B2 86.00(4) . . ?
O1 U1 B1 98.59(7) 2_655 . ?
O1 U1 B1 83.09(7) . . ?
O1 U1 B1 98.59(7) . 2_655 ?
O1 U1 B1 83.09(7) 2_655 2_655 ?
O1 U1 H1C 68.7 . . ?
O1 U1 H1C 109.8 2_655 . ?
O2 U1 O2 67.42(8) 2_655 . ?
B2 U1 O2 146.29(4) . 2_655 ?
B2 U1 O2 146.29(4) . . ?
B1 U1 O2 73.08(7) . 2_655 ?
B1 U1 O2 73.08(7) 2_655 . ?
B1 U1 O2 86.82(7) 2_655 2_655 ?
B1 U1 O2 86.82(7) . . ?
B1 U1 B2 102.02(6) . . ?
B1 U1 B2 102.02(6) 2_655 . ?
B1 U1 B1 155.96(12) . 2_655 ?
B1 U1 H1C 25.7 . . ?
B1 U1 H1C 167.1 2_655 . ?
H1C U1 O2 98.2 . . ?
H1C U1 O2 98.7 . 2_655 ?
H1C U1 B2 79.8 . . ?
C67 O1 U1 123.97(16) . . ?
C67 O1 C69 104.4(2) . . ?
C67 O1 C68 118.2(5) . . ?
C69 O1 U1 116.13(17) . . ?
C68 O1 U1 117.8(4) . . ?
C72 O2 U1 121.37(17) . . ?
C72 O2 C71 123.5(5) . . ?
C70 O2 U1 111.77(19) . . ?
C70 O2 C72 105.6(3) . . ?
C71 O2 U1 108.0(4) . . ?
C46 C45 C46 115.0(3) . 2_655 ?
C46 C45 B2 122.50(15) 2_655 . ?
C46 C45 B2 122.50(15) . . ?
C54 C53 C55 122.2(2) . . ?
C52 C53 C54 118.4(2) . . ?
C52 C53 C55 119.5(2) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C7 121.3(2) . . ?
C1 C6 C7 124.3(2) . . ?
C5 C6 C7 114.8(2) . . ?
C5 C6 C1 120.8(2) . . ?
C45 C46 C49 124.0(2) . . ?
C47 C46 C45 122.0(2) . . ?
C47 C46 C49 114.0(2) . . ?
C12 C7 C6 119.8(2) . . ?
C8 C7 C12 118.5(2) . . ?
C8 C7 C6 121.1(2) . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C49 120.8(2) . . ?
C49 C54 H54 119.6 . . ?
C54 C49 C46 120.4(2) . . ?
C50 C49 C46 119.5(2) . . ?
C50 C49 C54 119.4(2) . . ?
C12 C11 C10 117.9(2) . . ?
C12 C11 C13 122.7(2) . . ?
C10 C11 C13 119.3(2) . . ?
C6 C1 C2 116.6(2) . . ?
C6 C1 B1 121.9(2) . . ?
C2 C1 B1 121.4(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C30 C29 C31 119.2(2) . . ?
C28 C29 C30 117.9(2) . . ?
C28 C29 C31 122.8(2) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.2(2) . . ?
C48 C47 H47 119.4 . . ?
C30 C25 C2 122.8(2) . . ?
C30 C25 C26 118.3(2) . . ?
C26 C25 C2 118.9(2) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 C11 122.3(2) . . ?
C9 C10 H10 118.9 . . ?
C29 C30 H30 119.1 . . ?
C25 C30 C29 121.8(2) . . ?
C25 C30 H30 119.1 . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.4(2) . . ?
C51 C50 H50 119.3 . . ?
C58 C55 C53 112.3(2) . . ?
C58 C55 C56 108.5(2) . . ?
C58 C55 C57 107.4(2) . . ?
C56 C55 C53 110.1(2) . . ?
C57 C55 C53 108.5(2) . . ?
C57 C55 C56 110.0(2) . . ?
C10 C9 C8 117.9(2) . . ?
C10 C9 C18 122.0(3) . . ?
C8 C9 C18 120.0(3) . . ?
C7 C8 C9 122.1(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C1 C2 C25 122.9(2) . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 C25 115.8(2) . . ?
C53 C52 H52 118.6 . . ?
C53 C52 C51 122.8(2) . . ?
C51 C52 H52 118.6 . . ?
U1 B2 H2A 70.5 . . ?
U1 B2 H2B 70.5 . . ?
U1 B2 H2C 70.5 . . ?
C45 B2 U1 180.0 . . ?
C45 B2 H2A 109.5 . . ?
C45 B2 H2B 109.5 . . ?
C45 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
C50 C51 C59 120.2(2) . . ?
C52 C51 C50 117.2(2) . . ?
C52 C51 C59 122.5(2) . . ?
C29 C28 H28 118.9 . . ?
C29 C28 C27 122.3(3) . . ?
C27 C28 H28 118.9 . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 119.1(2) . . ?
C3 C4 H4 120.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.0(3) . . ?
C27 C26 H26 119.0 . . ?
O1 C67 H67A 109.5 . . ?
O1 C67 H67B 109.5 . . ?
O1 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C29 C31 C34 109.7(10) . . ?
C29 C31 C32 113.7(9) . . ?
C35 C31 C29 111.6(2) . . ?
C35 C31 C37 107.8(3) . . ?
C33 C31 C29 110.3(2) . . ?
C33 C31 C35 108.9(3) . . ?
C33 C31 C37 109.8(3) . . ?
C37 C31 C29 108.4(2) . . ?
C34 C31 C32 98.8(14) . . ?
C36 C31 C29 113.6(11) . . ?
C36 C31 C34 114.1(16) . . ?
C36 C31 C32 106.0(15) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
U1 B1 H1A 68.7 . . ?
U1 B1 H1B 65.8 . . ?
U1 B1 H1C 77.3 . . ?
C1 B1 U1 173.08(18) . . ?
C1 B1 H1A 109.5 . . ?
C1 B1 H1B 109.5 . . ?
C1 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
C47 C48 C47 118.5(3) 2_655 . ?
C47 C48 H48 120.7 2_655 . ?
C47 C48 H48 120.7 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C28 C27 C38 120.3(3) . . ?
C26 C27 C28 117.6(3) . . ?
C26 C27 C38 122.1(3) . . ?
C17 C13 C11 112.4(2) . . ?
C17 C13 C15 108.6(3) . . ?
C17 C13 C14 108.6(3) . . ?
C15 C13 C11 110.7(2) . . ?
C15 C13 C14 108.3(2) . . ?
C14 C13 C11 108.1(2) . . ?
O1 C69 H69A 110.2 . . ?
O1 C69 H69B 110.2 . . ?
O1 C69 C70 107.4(3) . . ?
H69A C69 H69B 108.5 . . ?
C70 C69 H69A 110.2 . . ?
C70 C69 H69B 110.2 . . ?
C51 C59 C66 109.3(3) . . ?
C51 C59 C61 109.8(8) . . ?
C51 C59 C65 115.9(7) . . ?
C60 C59 C51 108.3(3) . . ?
C60 C59 C66 109.5(3) . . ?
C60 C59 C62 110.3(3) . . ?
C62 C59 C51 111.8(3) . . ?
C62 C59 C66 107.6(3) . . ?
C63 C59 C51 110.8(7) . . ?
C63 C59 C61 108.5(13) . . ?
C63 C59 C65 107.4(14) . . ?
C65 C59 C61 104.0(13) . . ?
O2 C72 H72A 109.5 . . ?
O2 C72 H72B 109.5 . . ?
O2 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O2 C70 C69 106.6(3) . . ?
O2 C70 H70 126.7 . . ?
C69 C70 H70 126.7 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 C19 105.6(3) . . ?
C9 C18 C22 104.2(4) . . ?
C21 C18 C9 110.2(3) . . ?
C21 C18 C19 102.4(4) . . ?
C23 C18 C9 116.6(3) . . ?
C23 C18 C21 115.7(5) . . ?
C23 C18 C19 104.5(4) . . ?
C20 C18 C9 116.6(4) . . ?
C20 C18 C24 118.6(6) . . ?
C20 C18 C22 103.1(7) . . ?
C24 C18 C9 110.1(4) . . ?
C24 C18 C22 101.7(5) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C38 C44 112.0(3) . . ?
C27 C38 C42 109.8(3) . . ?
C27 C38 C39 100.8(16) . . ?
C27 C38 C41 109.2(15) . . ?
C44 C38 C42 105.7(4) . . ?
C40 C38 C27 109.1(4) . . ?
C40 C38 C44 109.6(4) . . ?
C40 C38 C42 110.6(4) . . ?
C43 C38 C27 118.1(19) . . ?
C43 C38 C39 100(3) . . ?
C43 C38 C41 117(3) . . ?
C39 C38 C41 109(3) . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C59 C66 H66A 109.5 . . ?
C59 C66 H66B 109.5 . . ?
C59 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
C73 C74 H74A 109.0 . . ?
C73 C74 H74B 109.0 . . ?
C73 C74 C75 113.0(4) . . ?
H74A C74 H74B 107.8 . . ?
C75 C74 H74A 109.0 . . ?
C75 C74 H74B 109.0 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C74 C75 H75A 108.3 . . ?
C74 C75 H75B 108.3 . . ?
H75A C75 H75B 107.4 . . ?
C81 C75 C74 115.9(5) . . ?
C81 C75 H75A 108.3 . . ?
C81 C75 H75B 108.3 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C75 C81 H81A 109.2 . . ?
C75 C81 H81B 109.2 . . ?
C75 C81 C76 112.0(5) . . ?
H81A C81 H81B 107.9 . . ?
C76 C81 H81A 109.2 . . ?
C76 C81 H81B 109.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C81 C76 H76A 109.5 . . ?
C81 C76 H76B 109.5 . . ?
C81 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C63 H63A 109.5 . . ?
C59 C63 H63B 109.5 . . ?
C59 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C59 C65 H65A 109.5 . . ?
C59 C65 H65B 109.5 . . ?
C59 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C68 H68A 111.9 . . ?
O1 C68 H68B 111.9 . . ?
O1 C68 C71 99.4(8) . . ?
H68A C68 H68B 109.6 . . ?
C71 C68 H68A 111.9 . . ?
C71 C68 H68B 111.9 . . ?
O2 C71 H71A 109.1 . . ?
O2 C71 H71B 109.1 . . ?
C68 C71 O2 112.4(8) . . ?
C68 C71 H71A 109.1 . . ?
C68 C71 H71B 109.1 . . ?
H71A C71 H71B 107.9 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
C82 C80 H80A 110.3 . . ?
C82 C80 H80B 110.3 . . ?
C82 C80 C79 107.1(18) . . ?
H80A C80 H80B 108.5 . . ?
C79 C80 H80A 110.3 . . ?
C79 C80 H80B 110.3 . . ?
C80 C79 H79A 107.8 . . ?
C80 C79 H79B 107.8 . . ?
H79A C79 H79B 107.1 . . ?
C78 C79 C80 118(2) . . ?
C78 C79 H79A 107.8 . . ?
C78 C79 H79B 107.8 . . ?
C79 C78 H78A 112.7 . . ?
C79 C78 H78B 112.7 . . ?
C79 C78 C77 95.1(18) . . ?
H78A C78 H78B 110.2 . . ?
C77 C78 H78A 112.7 . . ?
C77 C78 H78B 112.7 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C69 C70 -49.7(3) . . . . ?
U1 O1 C68 C71 63.1(8) . . . . ?
U1 O2 C70 C69 -51.4(4) . . . . ?
U1 O2 C71 C68 42.5(10) . . . . ?
O1 C69 C70 O2 66.9(4) . . . . ?
O1 C68 C71 O2 -67.3(10) . . . . ?
C45 C46 C49 C54 67.2(3) . . . . ?
C45 C46 C49 C50 -122.5(2) . . . . ?
C45 C46 C47 C48 -3.8(3) . . . . ?
C53 C54 C49 C46 168.6(2) . . . . ?
C53 C54 C49 C50 -1.8(3) . . . . ?
C53 C52 C51 C50 -0.8(4) . . . . ?
C53 C52 C51 C59 -177.8(2) . . . . ?
C12 C7 C8 C9 -1.5(4) . . . . ?
C12 C11 C10 C9 -1.1(4) . . . . ?
C12 C11 C13 C17 -11.7(4) . . . . ?
C12 C11 C13 C15 -133.3(3) . . . . ?
C12 C11 C13 C14 108.2(3) . . . . ?
C6 C7 C8 C9 -172.5(2) . . . . ?
C6 C1 C2 C25 172.0(2) . . . . ?
C6 C1 C2 C3 -4.9(3) . . . . ?
C6 C5 C4 C3 -2.7(4) . . . . ?
C46 C45 C46 C49 -175.6(3) 2_655 . . . ?
C46 C45 C46 C47 1.87(17) 2_655 . . . ?
C46 C49 C50 C51 -170.6(2) . . . . ?
C46 C47 C48 C47 1.88(17) . . . 2_655 ?
C7 C12 C11 C10 2.6(4) . . . . ?
C7 C12 C11 C13 -172.8(2) . . . . ?
C7 C6 C1 C2 -170.7(2) . . . . ?
C7 C6 C1 B1 13.7(3) . . . . ?
C7 C6 C5 C4 174.6(2) . . . . ?
C54 C53 C55 C58 -2.5(3) . . . . ?
C54 C53 C55 C56 118.5(3) . . . . ?
C54 C53 C55 C57 -121.0(2) . . . . ?
C54 C53 C52 C51 -1.1(4) . . . . ?
C54 C49 C50 C51 -0.1(4) . . . . ?
C49 C46 C47 C48 173.84(19) . . . . ?
C49 C50 C51 C52 1.4(4) . . . . ?
C49 C50 C51 C59 178.5(2) . . . . ?
C11 C12 C7 C6 169.8(2) . . . . ?
C11 C12 C7 C8 -1.3(3) . . . . ?
C11 C10 C9 C8 -1.5(4) . . . . ?
C11 C10 C9 C18 -179.1(3) . . . . ?
C1 C6 C7 C12 77.8(3) . . . . ?
C1 C6 C7 C8 -111.3(3) . . . . ?
C1 C6 C5 C4 -2.8(4) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C5 C6 C7 C12 -99.5(3) . . . . ?
C5 C6 C7 C8 71.4(3) . . . . ?
C5 C6 C1 C2 6.5(3) . . . . ?
C5 C6 C1 B1 -169.2(2) . . . . ?
C5 C4 C3 C2 4.3(4) . . . . ?
C29 C28 C27 C26 -1.5(5) . . . . ?
C29 C28 C27 C38 179.8(3) . . . . ?
C47 C46 C49 C54 -110.4(3) . . . . ?
C47 C46 C49 C50 59.9(3) . . . . ?
C25 C2 C3 C4 -177.5(2) . . . . ?
C25 C26 C27 C28 1.9(5) . . . . ?
C25 C26 C27 C38 -179.4(3) . . . . ?
C10 C11 C13 C17 172.9(3) . . . . ?
C10 C11 C13 C15 51.3(3) . . . . ?
C10 C11 C13 C14 -67.1(3) . . . . ?
C10 C9 C8 C7 2.9(4) . . . . ?
C10 C9 C18 C21 -126.2(4) . . . . ?
C10 C9 C18 C19 123.9(4) . . . . ?
C10 C9 C18 C23 8.4(6) . . . . ?
C10 C9 C18 C20 -162.7(7) . . . . ?
C10 C9 C18 C24 58.5(5) . . . . ?
C10 C9 C18 C22 -49.9(4) . . . . ?
C30 C29 C28 C27 -0.5(4) . . . . ?
C30 C29 C31 C35 -179.0(3) . . . . ?
C30 C29 C31 C33 -57.7(4) . . . . ?
C30 C29 C31 C37 62.5(4) . . . . ?
C30 C29 C31 C34 -133.9(12) . . . . ?
C30 C29 C31 C36 97.1(14) . . . . ?
C30 C29 C31 C32 -24.3(11) . . . . ?
C30 C25 C2 C1 77.7(3) . . . . ?
C30 C25 C2 C3 -105.3(3) . . . . ?
C30 C25 C26 C27 -0.2(4) . . . . ?
C50 C51 C59 C60 -69.4(4) . . . . ?
C50 C51 C59 C66 49.8(4) . . . . ?
C50 C51 C59 C62 168.9(3) . . . . ?
C50 C51 C59 C61 -126.0(11) . . . . ?
C50 C51 C59 C63 114.1(11) . . . . ?
C50 C51 C59 C65 -8.5(13) . . . . ?
C55 C53 C54 C49 -177.4(2) . . . . ?
C55 C53 C52 C51 178.7(2) . . . . ?
C8 C9 C18 C21 56.3(5) . . . . ?
C8 C9 C18 C19 -53.6(4) . . . . ?
C8 C9 C18 C23 -169.0(4) . . . . ?
C8 C9 C18 C20 19.8(8) . . . . ?
C8 C9 C18 C24 -119.0(5) . . . . ?
C8 C9 C18 C22 132.7(4) . . . . ?
C2 C25 C30 C29 175.7(2) . . . . ?
C2 C25 C26 C27 -177.9(3) . . . . ?
C52 C53 C54 C49 2.4(3) . . . . ?
C52 C53 C55 C58 177.8(2) . . . . ?
C52 C53 C55 C56 -61.3(3) . . . . ?
C52 C53 C55 C57 59.3(3) . . . . ?
C52 C51 C59 C60 107.5(3) . . . . ?
C52 C51 C59 C66 -133.2(3) . . . . ?
C52 C51 C59 C62 -14.2(4) . . . . ?
C52 C51 C59 C61 50.9(11) . . . . ?
C52 C51 C59 C63 -68.9(11) . . . . ?
C52 C51 C59 C65 168.4(13) . . . . ?
B2 C45 C46 C49 4.4(3) . . . . ?
B2 C45 C46 C47 -178.13(17) . . . . ?
C28 C29 C30 C25 2.3(4) . . . . ?
C28 C29 C31 C35 3.0(4) . . . . ?
C28 C29 C31 C33 124.2(3) . . . . ?
C28 C29 C31 C37 -115.5(3) . . . . ?
C28 C29 C31 C34 48.1(12) . . . . ?
C28 C29 C31 C36 -81.0(14) . . . . ?
C28 C29 C31 C32 157.7(11) . . . . ?
C28 C27 C38 C44 -169.7(4) . . . . ?
C28 C27 C38 C40 68.8(5) . . . . ?
C28 C27 C38 C42 -52.5(5) . . . . ?
C28 C27 C38 C43 -131(3) . . . . ?
C28 C27 C38 C39 121(2) . . . . ?
C28 C27 C38 C41 6(3) . . . . ?
C26 C25 C30 C29 -2.0(4) . . . . ?
C26 C25 C2 C1 -104.7(3) . . . . ?
C26 C25 C2 C3 72.4(3) . . . . ?
C26 C27 C38 C44 11.7(6) . . . . ?
C26 C27 C38 C40 -109.9(4) . . . . ?
C26 C27 C38 C42 128.8(4) . . . . ?
C26 C27 C38 C43 50(3) . . . . ?
C26 C27 C38 C39 -58(2) . . . . ?
C26 C27 C38 C41 -173(3) . . . . ?
C67 O1 C69 C70 170.0(3) . . . . ?
C67 O1 C68 C71 -117.1(7) . . . . ?
C31 C29 C30 C25 -175.8(2) . . . . ?
C31 C29 C28 C27 177.5(3) . . . . ?
B1 C1 C2 C25 -12.4(3) . . . . ?
B1 C1 C2 C3 170.7(2) . . . . ?
C13 C11 C10 C9 174.4(2) . . . . ?
C72 O2 C70 C69 174.7(3) . . . . ?
C72 O2 C71 C68 -108.0(8) . . . . ?
C18 C9 C8 C7 -179.5(3) . . . . ?
C73 C74 C75 C81 63.0(6) . . . . ?
C74 C75 C81 C76 173.5(5) . . . . ?
C82 C80 C79 C78 -15(4) . . . . ?
C80 C79 C78 C77 -154(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_mo_dal24_82
_database_code_depnum_ccdc_archive 'CCDC 2439984'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;University of Iowa
United States of America
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_mo_dal24_82         
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.6 Ratio 
RESPONSE: Due to slight disorder about tert-butyl moieties within the 
          structure.
;
_vrf_PLAT222_mo_dal24_82         
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        4.1 Ratio 
RESPONSE: Due to slight disorder about tert-butyl moieties within the 
          structure.
;
_vrf_PLAT601_mo_dal24_82         
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS   <=         77 Ang**3
RESPONSE: There was no electron density detected in this void space.
;
_vrf_PLAT906_mo_dal24_82         
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.388 Check 
RESPONSE: Due weak high diffraction intensity.
;
_vrf_PLAT910_mo_dal24_82         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          9 Note  
RESPONSE: These reflections were omitted during the absorption correction.
;
_vrf_PLAT977_mo_dal24_82         
;
PROBLEM: Check Negative Difference Density on H3A       .      -0.49 eA-3  
RESPONSE: Due to slight disorder about the uranium atom creates ripples 
          in the electron density map near the hydrogen atom positions 
          of the BH3 moieties.
;
# end Validation Reply Form

_audit_creation_date             2025-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7221)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_formula_moiety         'C110 H160 B3 Nd O2'
_chemical_formula_sum            'C110 H160 B3 Nd O2'
_chemical_formula_weight         1691.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4185(6)
_cell_length_b                   30.3781(12)
_cell_length_c                   23.2224(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.375(2)
_cell_angle_gamma                90
_cell_volume                     10108.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9214
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.413
_cell_measurement_theta_min      2.216
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0945 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.9575.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3644
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.114
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            271583
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         1.888
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE DUO'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19592
_reflns_number_total             20738
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         20738
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²+12.3549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0750
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 C51-C56 \\sim C51-C57
 with sigma of 0.02
 C51-C54 \\sim C51-C55
 with sigma of 0.02
 C51-C52 \\sim C51-C53
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C53, C54, C51, C55, C56, C57, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=1-FVAR(1)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C107(H10A,H10B), C106(H10C,H10D), C113(H11A,H11B), C112(H11C,H11D), C109(H10E,
 H10F), C108(H10G,H10H), C110(H11E,H11F), C111(H11G,H11H)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C43(H43), C42(H42), C23(H23), C94(H94), C5(H5), C80(H80), C59(H59),
 C8(H8), C93(H93), C39(H39), C3(H3), C79(H79), C22(H22), C4(H4), C63(H63),
 C12(H12), C97(H97), C37(H37), C46(H46), C60(H60), C38(H38), C74(H74), C83(H83),
  C76(H76), C26(H26), C75(H75)
5.c Idealised Me refined as rotating group:
 C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C91(H91A,H91B,H91C), C66(H66A,H66B,
 H66C), B1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C65(H65A,H65B,H65C), C48(H48A,
 H48B,H48C), C89(H89A,H89B,H89C), C30(H30A,H30B,H30C), C67(H67A,H67B,H67C),
 C85(H85A,H85B,H85C), B3(H3A,H3B,H3C), C49(H49A,H49B,H49C), C33(H33A,H33B,H33C),
  C19(H19A,H19B,H19C), B2(H2A,H2B,H2C), C34(H34A,H34B,H34C), C105(H10I,H10J,
 H10K), C50(H50A,H50B,H50C), C103(H10L,H10M,H10N), C90(H90A,H90B,H90C),
 C20(H20A,H20B,H20C), C15(H15A,H15B,H15C), C100(H10O,H10P,H10Q), C28(H28A,H28B,
 H28C), C14(H14A,H14B,H14C), C69(H69A,H69B,H69C), C104(H10R,H10S,H10T),
 C70(H70A,H70B,H70C), C32(H32A,H32B,H32C), C101(H10U,H10V,H10W), C18(H18A,H18B,
 H18C), C99(H99A,H99B,H99C), C29(H29A,H29B,H29C), C71(H71A,H71B,H71C), C56(H56A,
 H56B,H56C), C54(H54A,H54B,H54C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C57(H57A,H57B,H57C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Nd1 Nd 0.40827(2) 0.71705(2) 0.72216(2) 0.01021(3) Uani 1 1 d . . . . .
O1 O 0.40451(9) 0.79606(4) 0.70142(6) 0.0149(3) Uani 1 1 d . . . . .
O2 O 0.41075(9) 0.63828(4) 0.74423(6) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.64042(13) 0.73129(6) 0.84726(8) 0.0130(4) Uani 1 1 d . . . . .
C2 C 0.65278(13) 0.77047(6) 0.88044(8) 0.0132(4) Uani 1 1 d . . . . .
C9 C 0.70462(13) 0.61638(6) 0.85526(9) 0.0160(4) Uani 1 1 d . . . . .
H9 H 0.692889 0.617194 0.894697 0.019 Uiso 1 1 calc R U . . .
C43 C 0.27329(13) 0.63499(6) 0.55866(8) 0.0151(4) Uani 1 1 d . . . . .
H43 H 0.258412 0.665468 0.557921 0.018 Uiso 1 1 calc R U . . .
C73 C 0.10011(13) 0.69579(6) 0.81003(8) 0.0145(4) Uani 1 1 d . . . . .
C41 C 0.36046(13) 0.62123(6) 0.54371(8) 0.0140(4) Uani 1 1 d . . . . .
C21 C 0.57996(13) 0.80557(6) 0.87999(8) 0.0138(4) Uani 1 1 d . . . . .
C42 C 0.38160(13) 0.57659(6) 0.54514(8) 0.0151(4) Uani 1 1 d . . . . .
H42 H 0.440635 0.567206 0.535207 0.018 Uiso 1 1 calc R U . . .
C23 C 0.49086(13) 0.79549(6) 0.89475(8) 0.0141(4) Uani 1 1 d . . . . .
H23 H 0.474413 0.765616 0.900178 0.017 Uiso 1 1 calc R U . . .
C72 C 0.13793(13) 0.72763(6) 0.77457(8) 0.0125(4) Uani 1 1 d . . . . .
C82 C 0.13098(13) 0.82235(6) 0.62115(8) 0.0145(4) Uani 1 1 d . . . . .
C94 C 0.10222(13) 0.61398(7) 0.81230(8) 0.0162(4) Uani 1 1 d . . . . .
H94 H 0.046239 0.614847 0.786552 0.019 Uiso 1 1 calc R U . . .
C78 C 0.10364(12) 0.79984(6) 0.71829(8) 0.0133(4) Uani 1 1 d . . . . .
C6 C 0.71065(13) 0.69885(6) 0.85720(8) 0.0138(4) Uani 1 1 d . . . . .
C5 C 0.78915(13) 0.70604(7) 0.89760(8) 0.0155(4) Uani 1 1 d . . . . .
H5 H 0.834172 0.683325 0.905027 0.019 Uiso 1 1 calc R U . . .
C80 C 0.11975(13) 0.78952(6) 0.66180(8) 0.0138(4) Uani 1 1 d . . . . .
H80 H 0.123169 0.759507 0.650738 0.017 Uiso 1 1 calc R U . . .
C7 C 0.71087(12) 0.65588(6) 0.82527(8) 0.0145(4) Uani 1 1 d . . . . .
C59 C 0.52458(13) 0.80218(6) 0.52416(8) 0.0137(4) Uani 1 1 d . . . . .
H59 H 0.470489 0.802759 0.496792 0.016 Uiso 1 1 calc R U . . .
C84 C 0.15144(14) 0.80934(7) 0.56002(8) 0.0187(4) Uani 1 1 d . . . . .
C92 C 0.14754(13) 0.65347(6) 0.82867(8) 0.0146(4) Uani 1 1 d . . . . .
C8 C 0.72813(13) 0.65433(6) 0.76750(9) 0.0162(4) Uani 1 1 d . . . . .
H8 H 0.732380 0.681082 0.746774 0.019 Uiso 1 1 calc R U . . .
C77 C 0.08112(13) 0.76495(6) 0.75980(8) 0.0136(4) Uani 1 1 d . . . . .
C35 C 0.46245(12) 0.69113(6) 0.55002(8) 0.0122(4) Uani 1 1 d . . . . .
C36 C 0.51820(13) 0.71969(6) 0.51982(8) 0.0140(4) Uani 1 1 d . . . . .
C40 C 0.42575(13) 0.65334(6) 0.51978(8) 0.0139(4) Uani 1 1 d . . . . .
C44 C 0.31790(14) 0.54499(6) 0.56089(8) 0.0156(4) Uani 1 1 d . . . . .
C93 C 0.22918(13) 0.65196(6) 0.86661(8) 0.0147(4) Uani 1 1 d . . . . .
H93 H 0.260056 0.678645 0.878316 0.018 Uiso 1 1 calc R U . . .
C61 C 0.56676(13) 0.84198(6) 0.54285(8) 0.0135(4) Uani 1 1 d . . . . .
C39 C 0.44620(14) 0.64446(7) 0.46335(9) 0.0178(4) Uani 1 1 d . . . . .
H39 H 0.422185 0.618503 0.444351 0.021 Uiso 1 1 calc R U . . .
C3 C 0.73368(14) 0.77752(6) 0.91810(8) 0.0167(4) Uani 1 1 d . . . . .
H3 H 0.741938 0.804737 0.938170 0.020 Uiso 1 1 calc R U . . .
C45 C 0.20831(13) 0.60465(7) 0.57455(8) 0.0159(4) Uani 1 1 d . . . . .
C79 C 0.09844(13) 0.84410(6) 0.73381(8) 0.0154(4) Uani 1 1 d . . . . .
H79 H 0.088128 0.851481 0.772337 0.018 Uiso 1 1 calc R U . . .
C22 C 0.60312(14) 0.84930(6) 0.87138(8) 0.0167(4) Uani 1 1 d . . . . .
H22 H 0.663402 0.856190 0.861081 0.020 Uiso 1 1 calc R U . . .
C11 C 0.71516(13) 0.57568(6) 0.82878(9) 0.0168(4) Uani 1 1 d . . . . .
C4 C 0.80195(13) 0.74560(7) 0.92670(8) 0.0176(4) Uani 1 1 d . . . . .
H4 H 0.856977 0.750770 0.952282 0.021 Uiso 1 1 calc R U . . .
C63 C 0.64639(13) 0.84015(6) 0.58283(8) 0.0153(4) Uani 1 1 d . . . . .
H63 H 0.675802 0.866860 0.595959 0.018 Uiso 1 1 calc R U . . .
C96 C 0.26682(13) 0.61185(6) 0.88793(8) 0.0147(4) Uani 1 1 d . . . . .
C58 C 0.56003(13) 0.76169(6) 0.54473(8) 0.0137(4) Uani 1 1 d . . . . .
C64 C 0.52444(13) 0.88580(6) 0.51947(8) 0.0159(4) Uani 1 1 d . . . . .
C10 C 0.73936(13) 0.61432(7) 0.73923(9) 0.0179(4) Uani 1 1 d . . . . .
C62 C 0.68416(13) 0.80031(7) 0.60411(8) 0.0168(4) Uani 1 1 d . . . . .
C12 C 0.73245(13) 0.57549(7) 0.77066(9) 0.0179(4) Uani 1 1 d . . . . .
H12 H 0.739712 0.548074 0.752000 0.021 Uiso 1 1 calc R U . . .
C97 C 0.22007(13) 0.57324(6) 0.86999(9) 0.0162(4) Uani 1 1 d . . . . .
H97 H 0.245432 0.545782 0.883510 0.019 Uiso 1 1 calc R U . . .
C102 C 0.35550(13) 0.61212(7) 0.93133(9) 0.0170(4) Uani 1 1 d . . . . .
C25 C 0.53981(15) 0.88344(6) 0.87751(8) 0.0172(4) Uani 1 1 d . . . . .
C37 C 0.53596(13) 0.71038(6) 0.46291(9) 0.0166(4) Uani 1 1 d . . . . .
H37 H 0.572750 0.730181 0.443377 0.020 Uiso 1 1 calc R U . . .
C46 C 0.23249(13) 0.55997(7) 0.57585(8) 0.0162(4) Uani 1 1 d . . . . .
H46 H 0.189020 0.539122 0.587355 0.019 Uiso 1 1 calc R U . . .
C95 C 0.13669(13) 0.57365(7) 0.83257(9) 0.0169(4) Uani 1 1 d . . . . .
C60 C 0.63978(13) 0.76132(6) 0.58466(8) 0.0159(4) Uani 1 1 d . . . . .
H60 H 0.664472 0.733943 0.598954 0.019 Uiso 1 1 calc R U . . .
C107 C 0.33095(14) 0.60929(7) 0.72875(9) 0.0196(4) Uani 1 1 d . . . . .
H10A H 0.301380 0.615763 0.689121 0.024 Uiso 1 1 calc R U . . .
H10B H 0.283762 0.612795 0.756293 0.024 Uiso 1 1 calc R U . . .
C38 C 0.50070(14) 0.67278(7) 0.43478(9) 0.0190(4) Uani 1 1 d . . . . .
H38 H 0.513746 0.666514 0.396418 0.023 Uiso 1 1 calc R U . . .
C74 C 0.01209(14) 0.70159(7) 0.82923(9) 0.0204(4) Uani 1 1 d . . . . .
H74 H -0.012448 0.679217 0.851790 0.024 Uiso 1 1 calc R U . . .
C81 C 0.10805(13) 0.87767(6) 0.69404(9) 0.0169(4) Uani 1 1 d . . . . .
C83 C 0.12450(13) 0.86602(6) 0.63822(9) 0.0169(4) Uani 1 1 d . . . . .
H83 H 0.131556 0.888646 0.610799 0.020 Uiso 1 1 calc R U . . .
C86 C 0.16644(16) 0.84923(8) 0.52176(9) 0.0266(5) Uani 1 1 d . . . . .
H86A H 0.109638 0.867190 0.517155 0.040 Uiso 1 1 calc R U . . .
H86B H 0.180767 0.839125 0.483654 0.040 Uiso 1 1 calc R U . . .
H86C H 0.218524 0.866899 0.539981 0.040 Uiso 1 1 calc R U . . .
C106 C 0.49747(14) 0.61336(7) 0.74248(9) 0.0203(4) Uani 1 1 d . . . . .
H10C H 0.528242 0.608078 0.782143 0.024 Uiso 1 1 calc R U . . .
H10D H 0.541195 0.629504 0.720130 0.024 Uiso 1 1 calc R U . . .
C87 C 0.24124(16) 0.78130(8) 0.56601(10) 0.0280(5) Uani 1 1 d . . . . .
H87A H 0.292778 0.798468 0.585842 0.042 Uiso 1 1 calc R U . . .
H87B H 0.256500 0.772864 0.527430 0.042 Uiso 1 1 calc R U . . .
H87C H 0.231465 0.754756 0.588548 0.042 Uiso 1 1 calc R U . . .
C24 C 0.42583(14) 0.82850(6) 0.90162(8) 0.0156(4) Uani 1 1 d . . . . .
C31 C 0.32941(14) 0.81832(7) 0.92085(9) 0.0178(4) Uani 1 1 d . . . . .
C76 C -0.00460(13) 0.77079(7) 0.78157(8) 0.0165(4) Uani 1 1 d . . . . .
H76 H -0.039307 0.796943 0.772511 0.020 Uiso 1 1 calc R U . . .
C113 C 0.48307(14) 0.81467(7) 0.67497(9) 0.0200(4) Uani 1 1 d . . . . .
H11A H 0.466617 0.818835 0.632787 0.024 Uiso 1 1 calc R U . . .
H11B H 0.538219 0.795131 0.681239 0.024 Uiso 1 1 calc R U . . .
C51 C 0.11093(14) 0.61876(8) 0.58885(9) 0.0234(4) Uani 1 1 d D . . . .
C98 C 0.08662(15) 0.53017(7) 0.81515(10) 0.0231(4) Uani 1 1 d . . . . .
C26 C 0.45187(14) 0.87237(6) 0.89241(8) 0.0175(4) Uani 1 1 d . . . . .
H26 H 0.408009 0.895184 0.896507 0.021 Uiso 1 1 calc R U . . .
C91 C 0.17354(16) 0.93479(7) 0.76436(9) 0.0236(4) Uani 1 1 d . . . . .
H91A H 0.235611 0.927651 0.753577 0.035 Uiso 1 1 calc R U . . .
H91B H 0.160581 0.916533 0.797334 0.035 Uiso 1 1 calc R U . . .
H91C H 0.171465 0.965936 0.775118 0.035 Uiso 1 1 calc R U . . .
C17 C 0.76075(15) 0.61481(7) 0.67576(9) 0.0230(4) Uani 1 1 d . . . . .
C13 C 0.70822(14) 0.53310(7) 0.86399(9) 0.0197(4) Uani 1 1 d . . . . .
C66 C 0.58229(16) 0.92579(7) 0.54203(10) 0.0239(4) Uani 1 1 d . . . . .
H66A H 0.552035 0.952790 0.526337 0.036 Uiso 1 1 calc R U . . .
H66B H 0.644998 0.923685 0.529746 0.036 Uiso 1 1 calc R U . . .
H66C H 0.586818 0.926477 0.584445 0.036 Uiso 1 1 calc R U . . .
C88 C 0.09996(15) 0.92577(7) 0.71282(9) 0.0214(4) Uani 1 1 d . . . . .
C27 C 0.57219(16) 0.93141(7) 0.87054(9) 0.0226(4) Uani 1 1 d . . . . .
C75 C -0.03965(14) 0.73929(7) 0.81592(9) 0.0219(4) Uani 1 1 d . . . . .
H75 H -0.098285 0.743380 0.830206 0.026 Uiso 1 1 calc R U . . .
C112 C 0.50260(15) 0.85838(7) 0.70482(10) 0.0223(4) Uani 1 1 d . . . . .
H11C H 0.530457 0.879594 0.679319 0.027 Uiso 1 1 calc R U . . .
H11D H 0.544576 0.854948 0.741277 0.027 Uiso 1 1 calc R U . . .
B1 B 0.55195(14) 0.72508(7) 0.79987(9) 0.0128(4) Uani 1 1 d . . . . .
H1A H 0.574801 0.705037 0.759202 0.019 Uiso 1 1 calc R U . . .
H1B H 0.522414 0.760510 0.784052 0.019 Uiso 1 1 calc R U . . .
H1C H 0.492298 0.705030 0.820814 0.019 Uiso 1 1 calc R U . . .
C16 C 0.72801(17) 0.49177(7) 0.82967(11) 0.0285(5) Uani 1 1 d . . . . .
H16A H 0.791005 0.493574 0.817756 0.043 Uiso 1 1 calc R U . . .
H16B H 0.682338 0.489569 0.795248 0.043 Uiso 1 1 calc R U . . .
H16C H 0.723367 0.465701 0.854052 0.043 Uiso 1 1 calc R U . . .
C47 C 0.34249(14) 0.49579(6) 0.55866(9) 0.0195(4) Uani 1 1 d . . . . .
C65 C 0.42582(14) 0.89066(7) 0.53791(10) 0.0228(4) Uani 1 1 d . . . . .
H65A H 0.429244 0.890208 0.580288 0.034 Uiso 1 1 calc R U . . .
H65B H 0.386660 0.866254 0.521884 0.034 Uiso 1 1 calc R U . . .
H65C H 0.398668 0.918627 0.523306 0.034 Uiso 1 1 calc R U . . .
C109 C 0.46826(16) 0.57052(7) 0.71321(11) 0.0275(5) Uani 1 1 d . . . . .
H10E H 0.511174 0.546315 0.726833 0.033 Uiso 1 1 calc R U . . .
H10F H 0.465641 0.572984 0.670547 0.033 Uiso 1 1 calc R U . . .
C48 C 0.43088(15) 0.48588(7) 0.59979(9) 0.0226(4) Uani 1 1 d . . . . .
H48A H 0.418803 0.491520 0.639833 0.034 Uiso 1 1 calc R U . . .
H48B H 0.481863 0.504852 0.590043 0.034 Uiso 1 1 calc R U . . .
H48C H 0.448418 0.454963 0.595741 0.034 Uiso 1 1 calc R U . . .
C89 C 0.1150(2) 0.95795(7) 0.66360(11) 0.0338(6) Uani 1 1 d . . . . .
H89A H 0.110910 0.988264 0.677540 0.051 Uiso 1 1 calc R U . . .
H89B H 0.066881 0.953106 0.630965 0.051 Uiso 1 1 calc R U . . .
H89C H 0.176743 0.952996 0.650928 0.051 Uiso 1 1 calc R U . . .
C108 C 0.37129(17) 0.56345(7) 0.73208(12) 0.0313(5) Uani 1 1 d . . . . .
H10G H 0.333798 0.543135 0.705499 0.038 Uiso 1 1 calc R U . . .
H10H H 0.375092 0.551671 0.772024 0.038 Uiso 1 1 calc R U . . .
C30 C 0.60416(16) 0.93814(7) 0.81023(10) 0.0248(5) Uani 1 1 d . . . . .
H30A H 0.551197 0.933589 0.780546 0.037 Uiso 1 1 calc R U . . .
H30B H 0.653586 0.916968 0.804481 0.037 Uiso 1 1 calc R U . . .
H30C H 0.628083 0.968144 0.807177 0.037 Uiso 1 1 calc R U . . .
C67 C 0.51826(16) 0.88581(7) 0.45322(9) 0.0217(4) Uani 1 1 d . . . . .
H67A H 0.492276 0.913912 0.438276 0.033 Uiso 1 1 calc R U . . .
H67B H 0.477776 0.861679 0.437773 0.033 Uiso 1 1 calc R U . . .
H67C H 0.580764 0.881863 0.441200 0.033 Uiso 1 1 calc R U . . .
C85 C 0.06986(16) 0.78228(8) 0.53003(9) 0.0257(5) Uani 1 1 d . . . . .
H85A H 0.058100 0.756898 0.554230 0.039 Uiso 1 1 calc R U . . .
H85B H 0.085662 0.771986 0.492331 0.039 Uiso 1 1 calc R U . . .
H85C H 0.013795 0.800710 0.524399 0.039 Uiso 1 1 calc R U . . .
B3 B 0.23974(14) 0.72264(7) 0.75397(9) 0.0131(4) Uani 1 1 d . . . . .
H3A H 0.233384 0.706172 0.706727 0.020 Uiso 1 1 calc R U . . .
H3B H 0.286965 0.699731 0.787602 0.020 Uiso 1 1 calc R U . . .
H3C H 0.275174 0.758285 0.752136 0.020 Uiso 1 1 calc R U . . .
C49 C 0.26369(17) 0.46625(7) 0.57569(12) 0.0302(5) Uani 1 1 d . . . . .
H49A H 0.282419 0.435317 0.573746 0.045 Uiso 1 1 calc R U . . .
H49B H 0.207192 0.471247 0.548931 0.045 Uiso 1 1 calc R U . . .
H49C H 0.251116 0.473298 0.615262 0.045 Uiso 1 1 calc R U . . .
C110 C 0.36241(14) 0.83056(7) 0.73401(9) 0.0201(4) Uani 1 1 d . . . . .
H11E H 0.376420 0.825622 0.776222 0.024 Uiso 1 1 calc R U . . .
H11F H 0.293849 0.831127 0.724086 0.024 Uiso 1 1 calc R U . . .
C111 C 0.40514(15) 0.87268(7) 0.71658(10) 0.0232(4) Uani 1 1 d . . . . .
H11G H 0.407986 0.894691 0.748158 0.028 Uiso 1 1 calc R U . . .
H11H H 0.369773 0.885175 0.681371 0.028 Uiso 1 1 calc R U . . .
C33 C 0.25251(15) 0.83485(8) 0.87484(10) 0.0269(5) Uani 1 1 d . . . . .
H33A H 0.261900 0.866246 0.867690 0.040 Uiso 1 1 calc R U . . .
H33B H 0.191400 0.830490 0.888693 0.040 Uiso 1 1 calc R U . . .
H33C H 0.255181 0.818364 0.838790 0.040 Uiso 1 1 calc R U . . .
C19 C 0.84637(17) 0.64404(8) 0.67100(11) 0.0338(6) Uani 1 1 d . . . . .
H19A H 0.899810 0.632362 0.696135 0.051 Uiso 1 1 calc R U . . .
H19B H 0.833027 0.674086 0.683049 0.051 Uiso 1 1 calc R U . . .
H19C H 0.860946 0.644333 0.630776 0.051 Uiso 1 1 calc R U . . .
B2 B 0.44285(14) 0.70110(7) 0.61541(9) 0.0128(4) Uani 1 1 d . . . . .
H2A H 0.384277 0.729160 0.615474 0.019 Uiso 1 1 calc R U . . .
H2B H 0.513489 0.713443 0.642853 0.019 Uiso 1 1 calc R U . . .
H2C H 0.416105 0.668156 0.636820 0.019 Uiso 1 1 calc R U . . .
C34 C 0.31443(15) 0.76892(7) 0.92923(12) 0.0290(5) Uani 1 1 d . . . . .
H34A H 0.319337 0.753503 0.892630 0.043 Uiso 1 1 calc R U . . .
H34B H 0.252339 0.763974 0.941418 0.043 Uiso 1 1 calc R U . . .
H34C H 0.362024 0.757688 0.959018 0.043 Uiso 1 1 calc R U . . .
C68 C 0.77244(14) 0.79799(7) 0.64791(9) 0.0229(5) Uani 1 1 d . . . . .
C105 C 0.38810(16) 0.56560(8) 0.94958(11) 0.0295(5) Uani 1 1 d . . . . .
H10I H 0.338626 0.550521 0.967610 0.044 Uiso 1 1 calc R U . . .
H10J H 0.444272 0.567499 0.977397 0.044 Uiso 1 1 calc R U . . .
H10K H 0.402235 0.549062 0.915384 0.044 Uiso 1 1 calc R U . . .
C50 C 0.35980(16) 0.48380(7) 0.49637(10) 0.0258(5) Uani 1 1 d . . . . .
H50A H 0.411511 0.501517 0.484904 0.039 Uiso 1 1 calc R U . . .
H50B H 0.303311 0.489769 0.470005 0.039 Uiso 1 1 calc R U . . .
H50C H 0.375607 0.452498 0.494531 0.039 Uiso 1 1 calc R U . . .
C103 C 0.43430(14) 0.63529(8) 0.90373(9) 0.0248(5) Uani 1 1 d . . . . .
H10L H 0.447299 0.619192 0.868948 0.037 Uiso 1 1 calc R U . . .
H10M H 0.490656 0.636011 0.931513 0.037 Uiso 1 1 calc R U . . .
H10N H 0.415243 0.665447 0.893134 0.037 Uiso 1 1 calc R U . . .
C90 C 0.00231(17) 0.93370(8) 0.73129(13) 0.0353(6) Uani 1 1 d . . . . .
H90A H -0.007358 0.914246 0.763753 0.053 Uiso 1 1 calc R U . . .
H90B H -0.044922 0.927482 0.698617 0.053 Uiso 1 1 calc R U . . .
H90C H -0.003104 0.964439 0.743286 0.053 Uiso 1 1 calc R U . . .
C20 C 0.78211(19) 0.56877(8) 0.65354(10) 0.0323(5) Uani 1 1 d . . . . .
H20A H 0.797243 0.570881 0.613520 0.048 Uiso 1 1 calc R U . . .
H20B H 0.727424 0.549791 0.654879 0.048 Uiso 1 1 calc R U . . .
H20C H 0.835314 0.556206 0.678021 0.048 Uiso 1 1 calc R U . . .
C15 C 0.77922(17) 0.53466(8) 0.91850(10) 0.0297(5) Uani 1 1 d . . . . .
H15A H 0.774218 0.507698 0.941111 0.045 Uiso 1 1 calc R U . . .
H15B H 0.766269 0.560232 0.942063 0.045 Uiso 1 1 calc R U . . .
H15C H 0.842435 0.537055 0.907053 0.045 Uiso 1 1 calc R U . . .
C100 C 0.14158(17) 0.50673(8) 0.77162(13) 0.0368(6) Uani 1 1 d . . . . .
H10O H 0.205671 0.501615 0.789154 0.055 Uiso 1 1 calc R U . . .
H10P H 0.142487 0.525072 0.736971 0.055 Uiso 1 1 calc R U . . .
H10Q H 0.111825 0.478463 0.760809 0.055 Uiso 1 1 calc R U . . .
C28 C 0.4950(2) 0.96457(7) 0.87804(12) 0.0393(6) Uani 1 1 d . . . . .
H28A H 0.517887 0.994417 0.872090 0.059 Uiso 1 1 calc R U . . .
H28B H 0.476409 0.962084 0.917241 0.059 Uiso 1 1 calc R U . . .
H28C H 0.441072 0.958506 0.849599 0.059 Uiso 1 1 calc R U . . .
C14 C 0.60948(16) 0.52970(8) 0.88215(11) 0.0296(5) Uani 1 1 d . . . . .
H14A H 0.564016 0.528727 0.847518 0.044 Uiso 1 1 calc R U . . .
H14B H 0.596984 0.555371 0.905651 0.044 Uiso 1 1 calc R U . . .
H14C H 0.604297 0.502812 0.904904 0.044 Uiso 1 1 calc R U . . .
C69 C 0.74625(16) 0.77685(8) 0.70428(10) 0.0289(5) Uani 1 1 d . . . . .
H69A H 0.704636 0.796645 0.722648 0.043 Uiso 1 1 calc R U . . .
H69B H 0.802983 0.771703 0.730775 0.043 Uiso 1 1 calc R U . . .
H69C H 0.714481 0.748763 0.695241 0.043 Uiso 1 1 calc R U . . .
C104 C 0.33548(15) 0.63726(8) 0.98604(9) 0.0234(4) Uani 1 1 d . . . . .
H10R H 0.318280 0.667702 0.975771 0.035 Uiso 1 1 calc R U . . .
H10S H 0.391396 0.637130 1.014192 0.035 Uiso 1 1 calc R U . . .
H10T H 0.283991 0.622977 1.003046 0.035 Uiso 1 1 calc R U . . .
C70 C 0.81477(17) 0.84355(8) 0.66232(11) 0.0343(6) Uani 1 1 d . . . . .
H70A H 0.830699 0.857589 0.626719 0.051 Uiso 1 1 calc R U . . .
H70B H 0.871257 0.840343 0.689630 0.051 Uiso 1 1 calc R U . . .
H70C H 0.769372 0.861814 0.679820 0.051 Uiso 1 1 calc R U . . .
C32 C 0.31925(17) 0.84140(8) 0.97876(10) 0.0287(5) Uani 1 1 d . . . . .
H32A H 0.366663 0.830146 1.008641 0.043 Uiso 1 1 calc R U . . .
H32B H 0.256989 0.835573 0.990180 0.043 Uiso 1 1 calc R U . . .
H32C H 0.327618 0.873193 0.974364 0.043 Uiso 1 1 calc R U . . .
C101 C 0.0815(2) 0.50052(8) 0.86803(13) 0.0399(6) Uani 1 1 d . . . . .
H10U H 0.047221 0.473582 0.856170 0.060 Uiso 1 1 calc R U . . .
H10V H 0.049299 0.516127 0.896932 0.060 Uiso 1 1 calc R U . . .
H10W H 0.144854 0.492892 0.884846 0.060 Uiso 1 1 calc R U . . .
C18 C 0.67671(17) 0.63344(9) 0.63681(10) 0.0327(6) Uani 1 1 d . . . . .
H18A H 0.659902 0.662269 0.651504 0.049 Uiso 1 1 calc R U . . .
H18B H 0.623627 0.613306 0.636935 0.049 Uiso 1 1 calc R U . . .
H18C H 0.693022 0.636625 0.597165 0.049 Uiso 1 1 calc R U . . .
C99 C -0.01332(16) 0.53825(8) 0.78733(13) 0.0360(6) Uani 1 1 d . . . . .
H99A H -0.011760 0.554601 0.751066 0.054 Uiso 1 1 calc R U . . .
H99B H -0.047403 0.555372 0.813911 0.054 Uiso 1 1 calc R U . . .
H99C H -0.044721 0.509959 0.779209 0.054 Uiso 1 1 calc R U . . .
C29 C 0.6565(2) 0.94093(8) 0.91542(11) 0.0437(7) Uani 1 1 d . . . . .
H29A H 0.706821 0.920143 0.910064 0.066 Uiso 1 1 calc R U . . .
H29B H 0.638048 0.937655 0.954552 0.066 Uiso 1 1 calc R U . . .
H29C H 0.678403 0.971064 0.910228 0.066 Uiso 1 1 calc R U . . .
C71 C 0.84627(15) 0.76993(9) 0.62230(11) 0.0340(6) Uani 1 1 d . . . . .
H71A H 0.821593 0.740247 0.614138 0.051 Uiso 1 1 calc R U . . .
H71B H 0.902479 0.768172 0.650106 0.051 Uiso 1 1 calc R U . . .
H71C H 0.861910 0.783437 0.586287 0.051 Uiso 1 1 calc R U . . .
C56 C 0.0353(2) 0.59243(11) 0.54914(15) 0.0250(7) Uani 0.711(4) 1 d D . P A 1
H56A H 0.047967 0.560822 0.553211 0.037 Uiso 0.711(4) 1 calc R U P A 1
H56B H 0.037275 0.601180 0.508674 0.037 Uiso 0.711(4) 1 calc R U P A 1
H56C H -0.026629 0.598820 0.560702 0.037 Uiso 0.711(4) 1 calc R U P A 1
C54 C 0.0989(2) 0.60215(15) 0.65190(14) 0.0376(9) Uani 0.711(4) 1 d D . P A 1
H54A H 0.034774 0.607671 0.660279 0.056 Uiso 0.711(4) 1 calc R U P A 1
H54B H 0.142482 0.617942 0.680011 0.056 Uiso 0.711(4) 1 calc R U P A 1
H54C H 0.111902 0.570510 0.654598 0.056 Uiso 0.711(4) 1 calc R U P A 1
C52 C 0.0921(2) 0.66552(11) 0.58352(19) 0.0369(9) Uani 0.711(4) 1 d D . P A 1
H52A H 0.096383 0.674854 0.543509 0.055 Uiso 0.711(4) 1 calc R U P A 1
H52B H 0.137879 0.681765 0.609708 0.055 Uiso 0.711(4) 1 calc R U P A 1
H52C H 0.029168 0.671579 0.593744 0.055 Uiso 0.711(4) 1 calc R U P A 1
C53 C 0.1223(5) 0.6521(3) 0.6420(3) 0.0241(16) Uani 0.289(4) 1 d D . P A 2
H53A H 0.062490 0.666592 0.645464 0.036 Uiso 0.289(4) 1 calc R U P A 2
H53B H 0.169336 0.674341 0.635519 0.036 Uiso 0.289(4) 1 calc R U P A 2
H53C H 0.142253 0.635929 0.677753 0.036 Uiso 0.289(4) 1 calc R U P A 2
C57 C 0.0748(5) 0.6544(3) 0.5365(3) 0.0241(16) Uani 0.289(4) 1 d D . P A 2
H57A H 0.068355 0.639244 0.499003 0.036 Uiso 0.289(4) 1 calc R U P A 2
H57B H 0.120552 0.678239 0.535912 0.036 Uiso 0.289(4) 1 calc R U P A 2
H57C H 0.014381 0.666709 0.543748 0.036 Uiso 0.289(4) 1 calc R U P A 2
C55 C 0.0421(5) 0.5873(3) 0.5915(4) 0.0284(18) Uani 0.289(4) 1 d D . P A 2
H55A H -0.016470 0.601754 0.598269 0.043 Uiso 0.289(4) 1 calc R U P A 2
H55B H 0.060815 0.566809 0.623221 0.043 Uiso 0.289(4) 1 calc R U P A 2
H55C H 0.033255 0.571118 0.554777 0.043 Uiso 0.289(4) 1 calc R U P A 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
Nd1 O1 2.4475(13) . ?
Nd1 O2 2.4466(13) . ?
Nd1 B1 2.603(2) . ?
Nd1 B3 2.623(2) . ?
Nd1 B2 2.627(2) . ?
O1 C113 1.461(2) . ?
O1 C110 1.463(2) . ?
O2 C107 1.462(2) . ?
O2 C106 1.466(2) . ?
C1 C2 1.418(3) . ?
C1 C6 1.413(3) . ?
C1 B1 1.601(3) . ?
C2 C21 1.495(3) . ?
C2 C3 1.395(3) . ?
C9 H9 0.9500 . ?
C9 C7 1.395(3) . ?
C9 C11 1.397(3) . ?
C43 H43 0.9500 . ?
C43 C41 1.404(3) . ?
C43 C45 1.393(3) . ?
C73 C72 1.418(3) . ?
C73 C92 1.497(3) . ?
C73 C74 1.402(3) . ?
C41 C42 1.389(3) . ?
C41 C40 1.504(3) . ?
C21 C23 1.400(3) . ?
C21 C22 1.390(3) . ?
C42 H42 0.9500 . ?
C42 C44 1.405(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(3) . ?
C72 C77 1.418(3) . ?
C72 B3 1.601(3) . ?
C82 C80 1.395(3) . ?
C82 C84 1.533(3) . ?
C82 C83 1.391(3) . ?
C94 H94 0.9500 . ?
C94 C92 1.398(3) . ?
C94 C95 1.385(3) . ?
C78 C80 1.393(3) . ?
C78 C77 1.493(3) . ?
C78 C79 1.396(3) . ?
C6 C5 1.405(3) . ?
C6 C7 1.501(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(3) . ?
C80 H80 0.9500 . ?
C7 C8 1.392(3) . ?
C59 H59 0.9500 . ?
C59 C61 1.400(3) . ?
C59 C58 1.396(3) . ?
C84 C86 1.532(3) . ?
C84 C87 1.543(3) . ?
C84 C85 1.537(3) . ?
C92 C93 1.391(3) . ?
C8 H8 0.9500 . ?
C8 C10 1.399(3) . ?
C77 C76 1.398(3) . ?
C35 C36 1.420(3) . ?
C35 C40 1.417(3) . ?
C35 B2 1.604(3) . ?
C36 C58 1.500(3) . ?
C36 C37 1.402(3) . ?
C40 C39 1.401(3) . ?
C44 C46 1.393(3) . ?
C44 C47 1.539(3) . ?
C93 H93 0.9500 . ?
C93 C96 1.402(3) . ?
C61 C63 1.395(3) . ?
C61 C64 1.538(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C45 C46 1.401(3) . ?
C45 C51 1.539(3) . ?
C79 H79 0.9500 . ?
C79 C81 1.393(3) . ?
C22 H22 0.9500 . ?
C22 C25 1.399(3) . ?
C11 C12 1.399(3) . ?
C11 C13 1.540(3) . ?
C4 H4 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.395(3) . ?
C96 C97 1.393(3) . ?
C96 C102 1.538(3) . ?
C58 C60 1.395(3) . ?
C64 C66 1.533(3) . ?
C64 C65 1.537(3) . ?
C64 C67 1.531(3) . ?
C10 C12 1.397(3) . ?
C10 C17 1.539(3) . ?
C62 C60 1.397(3) . ?
C62 C68 1.540(3) . ?
C12 H12 0.9500 . ?
C97 H97 0.9500 . ?
C97 C95 1.403(3) . ?
C102 C105 1.534(3) . ?
C102 C103 1.536(3) . ?
C102 C104 1.537(3) . ?
C25 C26 1.392(3) . ?
C25 C27 1.544(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(3) . ?
C46 H46 0.9500 . ?
C95 C98 1.538(3) . ?
C60 H60 0.9500 . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C107 C108 1.508(3) . ?
C38 H38 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.383(3) . ?
C81 C83 1.389(3) . ?
C81 C88 1.533(3) . ?
C83 H83 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C106 H10C 0.9900 . ?
C106 H10D 0.9900 . ?
C106 C109 1.507(3) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C24 C31 1.538(3) . ?
C24 C26 1.407(3) . ?
C31 C33 1.536(3) . ?
C31 C34 1.532(3) . ?
C31 C32 1.538(3) . ?
C76 H76 0.9500 . ?
C76 C75 1.377(3) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C113 C112 1.510(3) . ?
C51 C56 1.567(4) . ?
C51 C54 1.576(4) . ?
C51 C52 1.449(4) . ?
C51 C53 1.591(7) . ?
C51 C57 1.668(7) . ?
C51 C55 1.384(8) . ?
C98 C100 1.528(3) . ?
C98 C101 1.531(3) . ?
C98 C99 1.532(3) . ?
C26 H26 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C88 1.533(3) . ?
C17 C19 1.535(3) . ?
C17 C20 1.534(3) . ?
C17 C18 1.537(3) . ?
C13 C16 1.531(3) . ?
C13 C15 1.538(3) . ?
C13 C14 1.533(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C88 C89 1.538(3) . ?
C88 C90 1.536(3) . ?
C27 C30 1.536(3) . ?
C27 C28 1.525(3) . ?
C27 C29 1.538(3) . ?
C75 H75 0.9500 . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C111 1.524(3) . ?
B1 H1A 1.2000 . ?
B1 H1B 1.2000 . ?
B1 H1C 1.2000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C47 C48 1.535(3) . ?
C47 C49 1.534(3) . ?
C47 C50 1.539(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C109 H10E 0.9900 . ?
C109 H10F 0.9900 . ?
C109 C108 1.526(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C108 H10G 0.9900 . ?
C108 H10H 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
B3 H3A 1.2000 . ?
B3 H3B 1.2000 . ?
B3 H3C 1.2000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C110 H11E 0.9900 . ?
C110 H11F 0.9900 . ?
C110 C111 1.495(3) . ?
C111 H11G 0.9900 . ?
C111 H11H 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
B2 H2A 1.2000 . ?
B2 H2B 1.2000 . ?
B2 H2C 1.2000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C68 C69 1.542(3) . ?
C68 C70 1.535(3) . ?
C68 C71 1.534(3) . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C103 H10L 0.9800 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C100 H10O 0.9800 . ?
C100 H10P 0.9800 . ?
C100 H10Q 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C104 H10R 0.9800 . ?
C104 H10S 0.9800 . ?
C104 H10T 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C101 H10U 0.9800 . ?
C101 H10V 0.9800 . ?
C101 H10W 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
O1 Nd1 B1 92.47(6) . . ?
O1 Nd1 B3 89.48(5) . . ?
O1 Nd1 B2 89.86(6) . . ?
O2 Nd1 O1 179.10(4) . . ?
O2 Nd1 B1 87.39(5) . . ?
O2 Nd1 B3 89.82(6) . . ?
O2 Nd1 B2 91.00(6) . . ?
B1 Nd1 B3 119.31(7) . . ?
B1 Nd1 B2 116.84(7) . . ?
B3 Nd1 B2 123.82(7) . . ?
C113 O1 Nd1 117.45(11) . . ?
C113 O1 C110 109.02(14) . . ?
C110 O1 Nd1 127.01(11) . . ?
C107 O2 Nd1 123.01(11) . . ?
C107 O2 C106 109.43(14) . . ?
C106 O2 Nd1 119.46(11) . . ?
C2 C1 B1 120.98(16) . . ?
C6 C1 C2 116.87(17) . . ?
C6 C1 B1 122.13(17) . . ?
C1 C2 C21 123.28(16) . . ?
C3 C2 C1 121.02(17) . . ?
C3 C2 C21 115.63(17) . . ?
C7 C9 H9 119.2 . . ?
C7 C9 C11 121.70(18) . . ?
C11 C9 H9 119.2 . . ?
C41 C43 H43 119.5 . . ?
C45 C43 H43 119.5 . . ?
C45 C43 C41 121.01(18) . . ?
C72 C73 C92 124.10(17) . . ?
C74 C73 C72 121.26(17) . . ?
C74 C73 C92 114.61(17) . . ?
C43 C41 C40 120.81(17) . . ?
C42 C41 C43 119.00(17) . . ?
C42 C41 C40 119.81(17) . . ?
C23 C21 C2 120.34(17) . . ?
C22 C21 C2 120.18(17) . . ?
C22 C21 C23 119.08(18) . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C44 121.67(18) . . ?
C44 C42 H42 119.2 . . ?
C21 C23 H23 119.4 . . ?
C24 C23 C21 121.20(18) . . ?
C24 C23 H23 119.4 . . ?
C73 C72 B3 122.24(16) . . ?
C77 C72 C73 115.89(17) . . ?
C77 C72 B3 121.85(16) . . ?
C80 C82 C84 119.40(17) . . ?
C83 C82 C80 118.21(18) . . ?
C83 C82 C84 122.39(17) . . ?
C92 C94 H94 119.1 . . ?
C95 C94 H94 119.1 . . ?
C95 C94 C92 121.82(18) . . ?
C80 C78 C77 121.29(17) . . ?
C80 C78 C79 118.63(17) . . ?
C79 C78 C77 119.70(17) . . ?
C1 C6 C7 124.50(17) . . ?
C5 C6 C1 120.67(18) . . ?
C5 C6 C7 114.79(16) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.07(18) . . ?
C4 C5 H5 119.5 . . ?
C82 C80 H80 119.3 . . ?
C78 C80 C82 121.35(17) . . ?
C78 C80 H80 119.3 . . ?
C9 C7 C6 119.84(17) . . ?
C8 C7 C9 118.69(18) . . ?
C8 C7 C6 121.04(17) . . ?
C61 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C58 C59 C61 121.66(17) . . ?
C82 C84 C87 107.74(16) . . ?
C82 C84 C85 109.94(17) . . ?
C86 C84 C82 112.78(17) . . ?
C86 C84 C87 108.53(18) . . ?
C86 C84 C85 108.08(17) . . ?
C85 C84 C87 109.74(18) . . ?
C94 C92 C73 118.25(17) . . ?
C93 C92 C73 122.60(17) . . ?
C93 C92 C94 118.76(18) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C10 121.60(18) . . ?
C10 C8 H8 119.2 . . ?
C72 C77 C78 124.24(17) . . ?
C76 C77 C72 121.62(17) . . ?
C76 C77 C78 114.08(16) . . ?
C36 C35 B2 121.42(16) . . ?
C40 C35 C36 116.80(17) . . ?
C40 C35 B2 121.78(16) . . ?
C35 C36 C58 123.69(17) . . ?
C37 C36 C35 120.99(17) . . ?
C37 C36 C58 115.30(17) . . ?
C35 C40 C41 123.84(17) . . ?
C39 C40 C41 115.22(17) . . ?
C39 C40 C35 120.90(17) . . ?
C42 C44 C47 119.70(17) . . ?
C46 C44 C42 117.62(18) . . ?
C46 C44 C47 122.64(17) . . ?
C92 C93 H93 119.3 . . ?
C92 C93 C96 121.32(18) . . ?
C96 C93 H93 119.3 . . ?
C59 C61 C64 119.75(16) . . ?
C63 C61 C59 117.95(17) . . ?
C63 C61 C64 122.30(17) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 C40 121.25(18) . . ?
C38 C39 H39 119.4 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.08(18) . . ?
C4 C3 H3 119.5 . . ?
C43 C45 C46 118.28(17) . . ?
C43 C45 C51 121.96(18) . . ?
C46 C45 C51 119.74(18) . . ?
C78 C79 H79 119.3 . . ?
C81 C79 C78 121.45(18) . . ?
C81 C79 H79 119.3 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C25 121.60(18) . . ?
C25 C22 H22 119.2 . . ?
C9 C11 C12 117.91(18) . . ?
C9 C11 C13 119.56(18) . . ?
C12 C11 C13 122.54(18) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.09(18) . . ?
C3 C4 H4 120.5 . . ?
C61 C63 H63 119.0 . . ?
C62 C63 C61 122.03(18) . . ?
C62 C63 H63 119.0 . . ?
C93 C96 C102 119.20(17) . . ?
C97 C96 C93 118.08(17) . . ?
C97 C96 C102 122.69(17) . . ?
C59 C58 C36 120.10(17) . . ?
C60 C58 C59 118.56(18) . . ?
C60 C58 C36 121.08(17) . . ?
C66 C64 C61 112.70(16) . . ?
C66 C64 C65 108.29(17) . . ?
C65 C64 C61 109.15(16) . . ?
C67 C64 C61 109.36(16) . . ?
C67 C64 C66 108.18(17) . . ?
C67 C64 C65 109.11(17) . . ?
C8 C10 C17 119.14(18) . . ?
C12 C10 C8 118.01(18) . . ?
C12 C10 C17 122.83(18) . . ?
C63 C62 C60 118.31(17) . . ?
C63 C62 C68 122.35(18) . . ?
C60 C62 C68 119.34(18) . . ?
C11 C12 H12 119.0 . . ?
C10 C12 C11 122.09(19) . . ?
C10 C12 H12 119.0 . . ?
C96 C97 H97 119.0 . . ?
C96 C97 C95 122.04(18) . . ?
C95 C97 H97 119.0 . . ?
C105 C102 C96 112.52(17) . . ?
C105 C102 C103 108.61(18) . . ?
C105 C102 C104 108.02(18) . . ?
C103 C102 C96 109.21(16) . . ?
C103 C102 C104 109.44(17) . . ?
C104 C102 C96 109.01(16) . . ?
C22 C25 C27 118.72(18) . . ?
C26 C25 C22 117.96(18) . . ?
C26 C25 C27 123.24(18) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.01(18) . . ?
C38 C37 H37 119.5 . . ?
C44 C46 C45 122.41(18) . . ?
C44 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C94 C95 C97 117.97(18) . . ?
C94 C95 C98 122.02(18) . . ?
C97 C95 C98 120.01(18) . . ?
C58 C60 C62 121.49(18) . . ?
C58 C60 H60 119.3 . . ?
C62 C60 H60 119.3 . . ?
O2 C107 H10A 110.8 . . ?
O2 C107 H10B 110.8 . . ?
O2 C107 C108 104.78(16) . . ?
H10A C107 H10B 108.9 . . ?
C108 C107 H10A 110.8 . . ?
C108 C107 H10B 110.8 . . ?
C39 C38 C37 119.03(18) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C73 C74 H74 119.4 . . ?
C75 C74 C73 121.18(19) . . ?
C75 C74 H74 119.4 . . ?
C79 C81 C88 119.53(18) . . ?
C83 C81 C79 118.17(18) . . ?
C83 C81 C88 122.30(18) . . ?
C82 C83 H83 118.9 . . ?
C81 C83 C82 122.18(18) . . ?
C81 C83 H83 118.9 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O2 C106 H10C 110.7 . . ?
O2 C106 H10D 110.7 . . ?
O2 C106 C109 105.18(16) . . ?
H10C C106 H10D 108.8 . . ?
C109 C106 H10C 110.7 . . ?
C109 C106 H10D 110.7 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C23 C24 C31 121.99(17) . . ?
C23 C24 C26 118.00(18) . . ?
C26 C24 C31 119.97(17) . . ?
C24 C31 C32 109.83(17) . . ?
C33 C31 C24 109.76(17) . . ?
C33 C31 C32 109.13(17) . . ?
C34 C31 C24 112.25(16) . . ?
C34 C31 C33 107.91(18) . . ?
C34 C31 C32 107.88(18) . . ?
C77 C76 H76 119.4 . . ?
C75 C76 C77 121.15(18) . . ?
C75 C76 H76 119.4 . . ?
O1 C113 H11A 110.7 . . ?
O1 C113 H11B 110.7 . . ?
O1 C113 C112 105.13(16) . . ?
H11A C113 H11B 108.8 . . ?
C112 C113 H11A 110.7 . . ?
C112 C113 H11B 110.7 . . ?
C45 C51 C56 108.83(19) . . ?
C45 C51 C54 107.96(19) . . ?
C45 C51 C53 109.1(3) . . ?
C45 C51 C57 104.0(3) . . ?
C56 C51 C54 104.0(2) . . ?
C52 C51 C45 114.9(2) . . ?
C52 C51 C56 109.8(2) . . ?
C52 C51 C54 110.7(3) . . ?
C53 C51 C57 98.6(4) . . ?
C55 C51 C45 119.5(4) . . ?
C55 C51 C53 114.7(5) . . ?
C55 C51 C57 108.2(5) . . ?
C100 C98 C95 108.15(18) . . ?
C100 C98 C101 109.3(2) . . ?
C100 C98 C99 109.2(2) . . ?
C101 C98 C95 110.92(19) . . ?
C101 C98 C99 107.8(2) . . ?
C99 C98 C95 111.43(18) . . ?
C25 C26 C24 122.15(18) . . ?
C25 C26 H26 118.9 . . ?
C24 C26 H26 118.9 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
C19 C17 C10 108.84(18) . . ?
C19 C17 C18 109.4(2) . . ?
C20 C17 C10 112.48(18) . . ?
C20 C17 C19 108.07(19) . . ?
C20 C17 C18 108.2(2) . . ?
C18 C17 C10 109.78(17) . . ?
C16 C13 C11 112.69(18) . . ?
C16 C13 C15 107.95(18) . . ?
C16 C13 C14 108.69(18) . . ?
C15 C13 C11 109.55(17) . . ?
C14 C13 C11 108.67(17) . . ?
C14 C13 C15 109.24(19) . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C81 C88 C91 108.93(16) . . ?
C81 C88 C89 111.91(18) . . ?
C81 C88 C90 109.28(18) . . ?
C91 C88 C89 108.92(18) . . ?
C91 C88 C90 109.29(19) . . ?
C90 C88 C89 108.49(19) . . ?
C30 C27 C25 110.23(17) . . ?
C30 C27 C29 107.3(2) . . ?
C28 C27 C25 112.23(19) . . ?
C28 C27 C30 108.23(18) . . ?
C28 C27 C29 109.3(2) . . ?
C29 C27 C25 109.38(17) . . ?
C74 C75 H75 120.6 . . ?
C76 C75 C74 118.78(18) . . ?
C76 C75 H75 120.6 . . ?
C113 C112 H11C 111.4 . . ?
C113 C112 H11D 111.4 . . ?
C113 C112 C111 101.78(16) . . ?
H11C C112 H11D 109.3 . . ?
C111 C112 H11C 111.4 . . ?
C111 C112 H11D 111.4 . . ?
Nd1 B1 H1A 71.0 . . ?
Nd1 B1 H1B 69.1 . . ?
Nd1 B1 H1C 71.5 . . ?
C1 B1 Nd1 178.58(14) . . ?
C1 B1 H1A 109.5 . . ?
C1 B1 H1B 109.5 . . ?
C1 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C44 C47 C50 108.87(17) . . ?
C48 C47 C44 110.36(17) . . ?
C48 C47 C50 109.17(17) . . ?
C49 C47 C44 112.32(17) . . ?
C49 C47 C48 108.22(18) . . ?
C49 C47 C50 107.82(18) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C106 C109 H10E 111.3 . . ?
C106 C109 H10F 111.3 . . ?
C106 C109 C108 102.18(18) . . ?
H10E C109 H10F 109.2 . . ?
C108 C109 H10E 111.3 . . ?
C108 C109 H10F 111.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C107 C108 C109 102.47(17) . . ?
C107 C108 H10G 111.3 . . ?
C107 C108 H10H 111.3 . . ?
C109 C108 H10G 111.3 . . ?
C109 C108 H10H 111.3 . . ?
H10G C108 H10H 109.2 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Nd1 B3 H3A 72.2 . . ?
Nd1 B3 H3B 70.7 . . ?
Nd1 B3 H3C 68.7 . . ?
C72 B3 Nd1 177.98(14) . . ?
C72 B3 H3A 109.5 . . ?
C72 B3 H3B 109.5 . . ?
C72 B3 H3C 109.5 . . ?
H3A B3 H3B 109.5 . . ?
H3A B3 H3C 109.5 . . ?
H3B B3 H3C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O1 C110 H11E 110.7 . . ?
O1 C110 H11F 110.7 . . ?
O1 C110 C111 105.41(16) . . ?
H11E C110 H11F 108.8 . . ?
C111 C110 H11E 110.7 . . ?
C111 C110 H11F 110.7 . . ?
C112 C111 H11G 111.2 . . ?
C112 C111 H11H 111.2 . . ?
C110 C111 C112 102.74(16) . . ?
C110 C111 H11G 111.2 . . ?
C110 C111 H11H 111.2 . . ?
H11G C111 H11H 109.1 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Nd1 B2 H2A 70.2 . . ?
Nd1 B2 H2B 71.3 . . ?
Nd1 B2 H2C 70.1 . . ?
C35 B2 Nd1 179.18(15) . . ?
C35 B2 H2A 109.5 . . ?
C35 B2 H2B 109.5 . . ?
C35 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C62 C68 C69 108.50(16) . . ?
C70 C68 C62 112.47(18) . . ?
C70 C68 C69 108.6(2) . . ?
C71 C68 C62 109.12(18) . . ?
C71 C68 C69 110.09(19) . . ?
C71 C68 C70 108.02(19) . . ?
C102 C105 H10I 109.5 . . ?
C102 C105 H10J 109.5 . . ?
C102 C105 H10K 109.5 . . ?
H10I C105 H10J 109.5 . . ?
H10I C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C102 C103 H10L 109.5 . . ?
C102 C103 H10M 109.5 . . ?
C102 C103 H10N 109.5 . . ?
H10L C103 H10M 109.5 . . ?
H10L C103 H10N 109.5 . . ?
H10M C103 H10N 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C98 C100 H10O 109.5 . . ?
C98 C100 H10P 109.5 . . ?
C98 C100 H10Q 109.5 . . ?
H10O C100 H10P 109.5 . . ?
H10O C100 H10Q 109.5 . . ?
H10P C100 H10Q 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C102 C104 H10R 109.5 . . ?
C102 C104 H10S 109.5 . . ?
C102 C104 H10T 109.5 . . ?
H10R C104 H10S 109.5 . . ?
H10R C104 H10T 109.5 . . ?
H10S C104 H10T 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C98 C101 H10U 109.5 . . ?
C98 C101 H10V 109.5 . . ?
C98 C101 H10W 109.5 . . ?
H10U C101 H10V 109.5 . . ?
H10U C101 H10W 109.5 . . ?
H10V C101 H10W 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O1 C113 C112 -139.65(13) . . . . ?
Nd1 O1 C110 C111 161.89(12) . . . . ?
Nd1 O2 C107 C108 162.12(13) . . . . ?
Nd1 O2 C106 C109 -138.02(14) . . . . ?
O1 C113 C112 C111 -33.1(2) . . . . ?
O1 C110 C111 C112 -31.8(2) . . . . ?
O2 C107 C108 C109 -33.2(2) . . . . ?
O2 C106 C109 C108 -31.8(2) . . . . ?
C1 C2 C21 C23 57.2(3) . . . . ?
C1 C2 C21 C22 -130.2(2) . . . . ?
C1 C2 C3 C4 -3.6(3) . . . . ?
C1 C6 C5 C4 -3.0(3) . . . . ?
C1 C6 C7 C9 -116.1(2) . . . . ?
C1 C6 C7 C8 71.5(3) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C1 C6 C7 -178.39(17) . . . . ?
C2 C21 C23 C24 171.93(17) . . . . ?
C2 C21 C22 C25 -172.30(17) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C9 C7 C8 C10 -0.1(3) . . . . ?
C9 C11 C12 C10 0.1(3) . . . . ?
C9 C11 C13 C16 -176.09(18) . . . . ?
C9 C11 C13 C15 -55.9(2) . . . . ?
C9 C11 C13 C14 63.4(2) . . . . ?
C43 C41 C42 C44 0.3(3) . . . . ?
C43 C41 C40 C35 60.3(3) . . . . ?
C43 C41 C40 C39 -117.4(2) . . . . ?
C43 C45 C46 C44 -1.2(3) . . . . ?
C43 C45 C51 C56 124.6(2) . . . . ?
C43 C45 C51 C54 -123.2(3) . . . . ?
C43 C45 C51 C52 1.0(3) . . . . ?
C43 C45 C51 C53 -59.8(4) . . . . ?
C43 C45 C51 C57 44.6(4) . . . . ?
C43 C45 C51 C55 165.4(5) . . . . ?
C73 C72 C77 C78 -173.58(17) . . . . ?
C73 C72 C77 C76 3.2(3) . . . . ?
C73 C92 C93 C96 173.38(17) . . . . ?
C73 C74 C75 C76 2.1(3) . . . . ?
C41 C43 C45 C46 0.7(3) . . . . ?
C41 C43 C45 C51 -177.61(18) . . . . ?
C41 C42 C44 C46 -0.8(3) . . . . ?
C41 C42 C44 C47 176.74(18) . . . . ?
C41 C40 C39 C38 176.03(18) . . . . ?
C21 C2 C3 C4 173.53(18) . . . . ?
C21 C23 C24 C31 -176.80(17) . . . . ?
C21 C23 C24 C26 0.9(3) . . . . ?
C21 C22 C25 C26 -0.2(3) . . . . ?
C21 C22 C25 C27 176.71(18) . . . . ?
C42 C41 C40 C35 -126.9(2) . . . . ?
C42 C41 C40 C39 55.4(2) . . . . ?
C42 C44 C46 C45 1.2(3) . . . . ?
C42 C44 C47 C48 60.7(2) . . . . ?
C42 C44 C47 C49 -178.41(19) . . . . ?
C42 C44 C47 C50 -59.1(2) . . . . ?
C23 C21 C22 C25 0.5(3) . . . . ?
C23 C24 C31 C33 -121.7(2) . . . . ?
C23 C24 C31 C34 -1.7(3) . . . . ?
C23 C24 C31 C32 118.3(2) . . . . ?
C23 C24 C26 C25 -0.7(3) . . . . ?
C72 C73 C92 C94 -119.6(2) . . . . ?
C72 C73 C92 C93 67.7(3) . . . . ?
C72 C73 C74 C75 -2.2(3) . . . . ?
C72 C77 C76 C75 -3.4(3) . . . . ?
C94 C92 C93 C96 0.7(3) . . . . ?
C94 C95 C98 C100 105.5(2) . . . . ?
C94 C95 C98 C101 -134.6(2) . . . . ?
C94 C95 C98 C99 -14.5(3) . . . . ?
C78 C77 C76 C75 173.66(19) . . . . ?
C78 C79 C81 C83 -1.0(3) . . . . ?
C78 C79 C81 C88 178.84(18) . . . . ?
C6 C1 C2 C21 -172.77(17) . . . . ?
C6 C1 C2 C3 4.2(3) . . . . ?
C6 C5 C4 C3 3.6(3) . . . . ?
C6 C7 C8 C10 172.40(17) . . . . ?
C5 C6 C7 C9 66.3(2) . . . . ?
C5 C6 C7 C8 -106.1(2) . . . . ?
C80 C82 C84 C86 -177.24(17) . . . . ?
C80 C82 C84 C87 -57.5(2) . . . . ?
C80 C82 C84 C85 62.1(2) . . . . ?
C80 C82 C83 C81 0.5(3) . . . . ?
C80 C78 C77 C72 55.8(3) . . . . ?
C80 C78 C77 C76 -121.2(2) . . . . ?
C80 C78 C79 C81 0.7(3) . . . . ?
C7 C9 C11 C12 0.0(3) . . . . ?
C7 C9 C11 C13 179.62(17) . . . . ?
C7 C6 C5 C4 174.74(17) . . . . ?
C7 C8 C10 C12 0.2(3) . . . . ?
C7 C8 C10 C17 -178.48(18) . . . . ?
C59 C61 C63 C62 0.1(3) . . . . ?
C59 C61 C64 C66 -177.00(18) . . . . ?
C59 C61 C64 C65 62.7(2) . . . . ?
C59 C61 C64 C67 -56.6(2) . . . . ?
C59 C58 C60 C62 0.0(3) . . . . ?
C84 C82 C80 C78 178.21(17) . . . . ?
C84 C82 C83 C81 -178.50(18) . . . . ?
C92 C73 C72 C77 177.82(17) . . . . ?
C92 C73 C72 B3 -4.0(3) . . . . ?
C92 C73 C74 C75 179.3(2) . . . . ?
C92 C94 C95 C97 -0.7(3) . . . . ?
C92 C94 C95 C98 179.41(18) . . . . ?
C92 C93 C96 C97 0.0(3) . . . . ?
C92 C93 C96 C102 -178.03(17) . . . . ?
C8 C10 C12 C11 -0.2(3) . . . . ?
C8 C10 C17 C19 53.7(2) . . . . ?
C8 C10 C17 C20 173.38(19) . . . . ?
C8 C10 C17 C18 -66.1(3) . . . . ?
C77 C78 C80 C82 173.10(17) . . . . ?
C77 C78 C79 C81 -172.31(17) . . . . ?
C77 C76 C75 C74 0.7(3) . . . . ?
C35 C36 C58 C59 -108.1(2) . . . . ?
C35 C36 C58 C60 77.9(2) . . . . ?
C35 C36 C37 C38 -0.9(3) . . . . ?
C35 C40 C39 C38 -1.7(3) . . . . ?
C36 C35 C40 C41 -175.91(17) . . . . ?
C36 C35 C40 C39 1.6(3) . . . . ?
C36 C58 C60 C62 174.09(18) . . . . ?
C36 C37 C38 C39 0.8(3) . . . . ?
C40 C41 C42 C44 -172.65(17) . . . . ?
C40 C35 C36 C58 178.16(17) . . . . ?
C40 C35 C36 C37 -0.4(3) . . . . ?
C40 C39 C38 C37 0.4(3) . . . . ?
C93 C96 C97 C95 -1.2(3) . . . . ?
C93 C96 C102 C105 -179.17(18) . . . . ?
C93 C96 C102 C103 -58.5(2) . . . . ?
C93 C96 C102 C104 61.0(2) . . . . ?
C61 C59 C58 C36 -174.52(17) . . . . ?
C61 C59 C58 C60 -0.3(3) . . . . ?
C61 C63 C62 C60 -0.4(3) . . . . ?
C61 C63 C62 C68 179.55(18) . . . . ?
C3 C2 C21 C23 -119.9(2) . . . . ?
C3 C2 C21 C22 52.8(2) . . . . ?
C45 C43 C41 C42 -0.2(3) . . . . ?
C45 C43 C41 C40 172.63(17) . . . . ?
C79 C78 C80 C82 0.2(3) . . . . ?
C79 C78 C77 C72 -131.4(2) . . . . ?
C79 C78 C77 C76 51.6(2) . . . . ?
C79 C81 C83 C82 0.4(3) . . . . ?
C79 C81 C88 C91 58.1(2) . . . . ?
C79 C81 C88 C89 178.55(19) . . . . ?
C79 C81 C88 C90 -61.3(2) . . . . ?
C22 C21 C23 C24 -0.8(3) . . . . ?
C22 C25 C26 C24 0.4(3) . . . . ?
C22 C25 C27 C30 58.8(2) . . . . ?
C22 C25 C27 C28 179.6(2) . . . . ?
C22 C25 C27 C29 -59.0(3) . . . . ?
C11 C9 C7 C6 -172.63(17) . . . . ?
C11 C9 C7 C8 0.0(3) . . . . ?
C63 C61 C64 C66 3.4(3) . . . . ?
C63 C61 C64 C65 -116.9(2) . . . . ?
C63 C61 C64 C67 123.77(19) . . . . ?
C63 C62 C60 C58 0.4(3) . . . . ?
C63 C62 C68 C69 117.5(2) . . . . ?
C63 C62 C68 C70 -2.7(3) . . . . ?
C63 C62 C68 C71 -122.6(2) . . . . ?
C96 C97 C95 C94 1.5(3) . . . . ?
C96 C97 C95 C98 -178.61(18) . . . . ?
C58 C59 C61 C63 0.3(3) . . . . ?
C58 C59 C61 C64 -179.27(17) . . . . ?
C58 C36 C37 C38 -179.51(18) . . . . ?
C64 C61 C63 C62 179.64(18) . . . . ?
C12 C11 C13 C16 3.5(3) . . . . ?
C12 C11 C13 C15 123.7(2) . . . . ?
C12 C11 C13 C14 -117.1(2) . . . . ?
C12 C10 C17 C19 -125.0(2) . . . . ?
C12 C10 C17 C20 -5.3(3) . . . . ?
C12 C10 C17 C18 115.3(2) . . . . ?
C97 C96 C102 C105 2.8(3) . . . . ?
C97 C96 C102 C103 123.5(2) . . . . ?
C97 C96 C102 C104 -116.9(2) . . . . ?
C97 C95 C98 C100 -74.4(3) . . . . ?
C97 C95 C98 C101 45.5(3) . . . . ?
C97 C95 C98 C99 165.7(2) . . . . ?
C102 C96 C97 C95 176.81(18) . . . . ?
C37 C36 C58 C59 70.5(2) . . . . ?
C37 C36 C58 C60 -103.5(2) . . . . ?
C46 C44 C47 C48 -121.9(2) . . . . ?
C46 C44 C47 C49 -1.1(3) . . . . ?
C46 C44 C47 C50 118.3(2) . . . . ?
C46 C45 C51 C56 -53.7(3) . . . . ?
C46 C45 C51 C54 58.6(3) . . . . ?
C46 C45 C51 C52 -177.2(2) . . . . ?
C46 C45 C51 C53 121.9(4) . . . . ?
C46 C45 C51 C57 -133.7(3) . . . . ?
C46 C45 C51 C55 -12.8(5) . . . . ?
C95 C94 C92 C73 -173.34(18) . . . . ?
C95 C94 C92 C93 -0.4(3) . . . . ?
C60 C62 C68 C69 -62.6(3) . . . . ?
C60 C62 C68 C70 177.2(2) . . . . ?
C60 C62 C68 C71 57.4(2) . . . . ?
C107 O2 C106 C109 11.6(2) . . . . ?
C74 C73 C72 C77 -0.4(3) . . . . ?
C74 C73 C72 B3 177.75(18) . . . . ?
C74 C73 C92 C94 58.8(2) . . . . ?
C74 C73 C92 C93 -113.9(2) . . . . ?
C83 C82 C80 C78 -0.8(3) . . . . ?
C83 C82 C84 C86 1.7(3) . . . . ?
C83 C82 C84 C87 121.5(2) . . . . ?
C83 C82 C84 C85 -119.0(2) . . . . ?
C83 C81 C88 C91 -122.2(2) . . . . ?
C83 C81 C88 C89 -1.7(3) . . . . ?
C83 C81 C88 C90 118.5(2) . . . . ?
C106 O2 C107 C108 13.8(2) . . . . ?
C106 C109 C108 C107 39.8(2) . . . . ?
C31 C24 C26 C25 177.07(18) . . . . ?
C113 O1 C110 C111 11.4(2) . . . . ?
C113 C112 C111 C110 39.7(2) . . . . ?
C51 C45 C46 C44 177.12(18) . . . . ?
C26 C25 C27 C30 -124.4(2) . . . . ?
C26 C25 C27 C28 -3.7(3) . . . . ?
C26 C25 C27 C29 117.8(2) . . . . ?
C26 C24 C31 C33 60.6(2) . . . . ?
C26 C24 C31 C34 -179.36(19) . . . . ?
C26 C24 C31 C32 -59.3(2) . . . . ?
C17 C10 C12 C11 178.44(18) . . . . ?
C13 C11 C12 C10 -179.48(18) . . . . ?
C88 C81 C83 C82 -179.41(18) . . . . ?
C27 C25 C26 C24 -176.43(18) . . . . ?
B1 C1 C2 C21 8.7(3) . . . . ?
B1 C1 C2 C3 -174.40(17) . . . . ?
B1 C1 C6 C5 177.60(17) . . . . ?
B1 C1 C6 C7 0.1(3) . . . . ?
C47 C44 C46 C45 -176.19(18) . . . . ?
B3 C72 C77 C78 8.2(3) . . . . ?
B3 C72 C77 C76 -174.97(18) . . . . ?
C110 O1 C113 C112 14.0(2) . . . . ?
B2 C35 C36 C58 -2.3(3) . . . . ?
B2 C35 C36 C37 179.14(17) . . . . ?
B2 C35 C40 C41 4.6(3) . . . . ?
B2 C35 C40 C39 -177.88(17) . . . . ?
C68 C62 C60 C58 -179.57(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_dal24_54
_database_code_depnum_ccdc_archive 'CCDC 2439985'
loop_
_audit_author_name
_audit_author_address
'Daniel Unruh'
;University of Iowa
United States of America
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT972_dal24_54            
;
PROBLEM: Check Calcd Resid. Dens.  1.28Ang From C74            -2.95 eA-3  
RESPONSE: Different absoprtion corrections were utilized in the attempt to
better model for the unaccounted electron density. This is attributed to
twinning in the crystal and could not be modeled satisfactorily.
;
_vrf_PLAT220_dal24_54            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.1 Ratio 
RESPONSE: Due to slight disorder about tert-butyl moieties within the 
          structure.
;
_vrf_PLAT222_dal24_54            
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        4.3 Ratio 
RESPONSE: Due to slight disorder about tert-butyl moieties within the 
          structure.
;
_vrf_PLAT601_dal24_54            
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS   <=         78 Ang**3
RESPONSE: There was no electron density detected in this void space.
;
_vrf_PLAT910_dal24_54            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         10 Note  
RESPONSE: These reflections were omitted during the absorption correction.
;
_vrf_PLAT975_dal24_54            
;
PROBLEM: Check Calcd Resid. Dens.  0.73Ang From O2      .       0.47 eA-3  
RESPONSE: Attempts to model this disorder did not improve the overall 
          structural model.
;
_vrf_PLAT977_dal24_54            
;
PROBLEM: Check Negative Difference Density on H1A       .      -0.60 eA-3  
RESPONSE: Due to slight disorder about the uranium atom that creates 
          ripples in the electron density map near the hydrogen atom 
          positions of the BH3 moieties.
;
# end Validation Reply Form

_audit_creation_date             2025-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7221)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_formula_moiety         'C110 H160 B3 O2 U'
_chemical_formula_sum            'C110 H160 B3 O2 U'
_chemical_formula_weight         1784.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4250(5)
_cell_length_b                   30.4588(11)
_cell_length_c                   23.2285(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.2370(10)
_cell_angle_gamma                90
_cell_volume                     10145.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5822
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.298
_cell_measurement_theta_min      3.105
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_T_max  0.7231
_exptl_absorpt_correction_T_min  0.6921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0681 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.9299.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3772
_exptl_crystal_preparation       'Salt metathesis'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            341079
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         1.951
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE DUO'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21983
_reflns_number_total             25217
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -2.379
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         25217
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+13.3462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 C66-C72 \\sim C66-C71
 with sigma of 0.02
 C66-C68 \\sim C66-C67
 with sigma of 0.02
 C66-C70 \\sim C66-C69
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C71, C72, C70, C69, C66, C67, C68
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=1-FVAR(1)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C109(H10A,H10B), C112(H11A,H11B), C111(H11C,H11D), C114(H11E,H11F), C116(H11G,
 H11H), C113(H11I,H11J), C115(H11K,H11L), C110(H11M,H11N)
5.b Aromatic/amide H refined with riding coordinates:
 C98(H98), C26(H26), C57(H57), C45(H45), C81(H81), C58(H58), C12(H12),
 C37(H37), C76(H76), C8(H8), C85(H85), C94(H94), C77(H77), C78(H78), C83(H83),
 C24(H24), C5(H5), C22(H22), C60(H60), C38(H38), C97(H97), C10(H10), C39(H39),
 C47(H47), C43(H43), C3(H3), C4(H4)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), B3(H3A,H3B,H3C), C20(H20A,H20B,H20C), C16(H16A,H16B,
 H16C), B1(H1A,H1B,H1C), C34(H34A,H34B,H34C), B2(H2A,H2B,H2C), C65(H65A,H65B,
 H65C), C54(H54A,H54B,H54C), C19(H19A,H19B,H19C), C55(H55A,H55B,H55C), C53(H53A,
 H53B,H53C), C15(H15A,H15B,H15C), C49(H49A,H49B,H49C), C91(H91A,H91B,H91C),
 C63(H63A,H63B,H63C), C88(H88A,H88B,H88C), C106(H10C,H10D,H10E), C14(H14A,H14B,
 H14C), C33(H33A,H33B,H33C), C93(H93A,H93B,H93C), C32(H32A,H32B,H32C), C28(H28A,
 H28B,H28C), C102(H10F,H10G,H10H), C92(H92A,H92B,H92C), C108(H10I,H10J,H10K),
 C64(H64A,H64B,H64C), C103(H10L,H10M,H10N), C107(H10O,H10P,H10Q), C87(H87A,H87B,
 H87C), C101(H10R,H10S,H10T), C50(H50A,H50B,H50C), C30(H30A,H30B,H30C),
 C51(H51A,H51B,H51C), C29(H29A,H29B,H29C), C89(H89A,H89B,H89C), C72(H72A,H72B,
 H72C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C67(H67A,H67B,H67C), C69(H69A,
 H69B,H69C), C71(H71A,H71B,H71C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
U1 U 0.59227(2) 0.71759(2) 0.27783(2) 0.00951(2) Uani 1 1 d . . . . .
O2 O 0.59674(11) 0.79756(5) 0.29899(7) 0.0144(3) Uani 1 1 d . . . . .
O1 O 0.58924(10) 0.63779(5) 0.25505(7) 0.0153(3) Uani 1 1 d . . . . .
C80 C 0.42043(15) 0.80587(7) 0.11996(9) 0.0133(4) Uani 1 1 d . . . . .
C98 C 0.29542(15) 0.61683(8) 0.14443(10) 0.0157(4) Uani 1 1 d . . . . .
H98 H 0.307316 0.617482 0.105004 0.019 Uiso 1 1 calc R U . . .
C79 C 0.34778(15) 0.77071(7) 0.11912(9) 0.0121(4) Uani 1 1 d . . . . .
C7 C 0.89817(14) 0.80014(7) 0.28119(9) 0.0106(4) Uani 1 1 d . . . . .
C95 C 0.35964(14) 0.73175(7) 0.15231(9) 0.0119(4) Uani 1 1 d . . . . .
C26 C 0.89879(15) 0.61438(7) 0.18799(9) 0.0140(4) Uani 1 1 d . . . . .
H26 H 0.954700 0.615176 0.213678 0.017 Uiso 1 1 calc R U . . .
C57 C 0.61800(15) 0.57731(7) 0.45535(9) 0.0147(4) Uani 1 1 d . . . . .
H57 H 0.559137 0.567915 0.465532 0.018 Uiso 1 1 calc R U . . .
C21 C 0.85415(15) 0.65382(7) 0.17152(9) 0.0130(4) Uani 1 1 d . . . . .
C56 C 0.63923(15) 0.62198(7) 0.45656(9) 0.0133(4) Uani 1 1 d . . . . .
C99 C 0.28916(14) 0.65643(7) 0.17398(9) 0.0128(4) Uani 1 1 d . . . . .
C45 C 0.47562(15) 0.80272(7) 0.47649(9) 0.0129(4) Uani 1 1 d . . . . .
H45 H 0.529369 0.803278 0.504012 0.015 Uiso 1 1 calc R U . . .
C81 C 0.50969(15) 0.79594(7) 0.10511(9) 0.0131(4) Uani 1 1 d . . . . .
H81 H 0.526133 0.766166 0.099514 0.016 Uiso 1 1 calc R U . . .
C35 C 0.53724(14) 0.69167(7) 0.45049(9) 0.0115(4) Uani 1 1 d . . . . .
C36 C 0.57410(15) 0.65389(7) 0.48082(9) 0.0131(4) Uani 1 1 d . . . . .
C6 C 0.92082(15) 0.76515(7) 0.23996(9) 0.0121(4) Uani 1 1 d . . . . .
C58 C 0.72641(15) 0.63561(7) 0.44171(9) 0.0141(4) Uani 1 1 d . . . . .
H58 H 0.741443 0.665989 0.442704 0.017 Uiso 1 1 calc R U . . .
C2 C 0.90199(15) 0.69599(7) 0.19017(9) 0.0128(4) Uani 1 1 d . . . . .
C12 C 0.90338(14) 0.84425(7) 0.26577(9) 0.0136(4) Uani 1 1 d . . . . .
H12 H 0.913788 0.851578 0.227240 0.016 Uiso 1 1 calc R U . . .
C37 C 0.55371(16) 0.64520(8) 0.53731(10) 0.0162(4) Uani 1 1 d . . . . .
H37 H 0.577582 0.619293 0.556283 0.019 Uiso 1 1 calc R U . . .
C76 C 0.21181(15) 0.70629(7) 0.10153(9) 0.0137(4) Uani 1 1 d . . . . .
H76 H 0.167162 0.683516 0.093920 0.016 Uiso 1 1 calc R U . . .
C75 C 0.48201(14) 0.72026(7) 0.48099(9) 0.0130(4) Uani 1 1 d . . . . .
C1 C 0.86420(14) 0.72799(7) 0.22516(9) 0.0111(4) Uani 1 1 d . . . . .
C44 C 0.43392(14) 0.84249(7) 0.45758(9) 0.0126(4) Uani 1 1 d . . . . .
C74 C 0.28937(15) 0.69935(7) 0.14213(9) 0.0123(4) Uani 1 1 d . . . . .
C59 C 0.79136(15) 0.60544(8) 0.42551(9) 0.0148(4) Uani 1 1 d . . . . .
C8 C 0.88187(15) 0.78998(7) 0.33778(9) 0.0126(4) Uani 1 1 d . . . . .
H8 H 0.878522 0.760067 0.348947 0.015 Uiso 1 1 calc R U . . .
C41 C 0.44028(14) 0.76229(7) 0.45595(9) 0.0126(4) Uani 1 1 d . . . . .
C23 C 0.73459(15) 0.61248(7) 0.11240(9) 0.0132(4) Uani 1 1 d . . . . .
C25 C 0.86394(15) 0.57408(7) 0.16798(10) 0.0147(4) Uani 1 1 d . . . . .
C85 C 0.39710(16) 0.84959(7) 0.12855(9) 0.0155(4) Uani 1 1 d . . . . .
H85 H 0.336765 0.856426 0.138797 0.019 Uiso 1 1 calc R U . . .
C94 C 0.27187(15) 0.65486(8) 0.23175(9) 0.0144(4) Uani 1 1 d . . . . .
H94 H 0.267799 0.681588 0.252407 0.017 Uiso 1 1 calc R U . . .
C77 C 0.19902(15) 0.74584(8) 0.07222(9) 0.0154(4) Uani 1 1 d . . . . .
H77 H 0.144272 0.750943 0.046493 0.018 Uiso 1 1 calc R U . . .
C78 C 0.26721(15) 0.77769(7) 0.08107(9) 0.0153(4) Uani 1 1 d . . . . .
H78 H 0.259230 0.804807 0.060938 0.018 Uiso 1 1 calc R U . . .
C109 C 0.66935(16) 0.60919(8) 0.27118(11) 0.0189(5) Uani 1 1 d . . . . .
H10A H 0.698659 0.616163 0.310651 0.023 Uiso 1 1 calc R U . . .
H10B H 0.716603 0.612403 0.243587 0.023 Uiso 1 1 calc R U . . .
C9 C 0.87035(14) 0.82283(7) 0.37841(9) 0.0129(4) Uani 1 1 d . . . . .
C82 C 0.57487(15) 0.82884(7) 0.09839(9) 0.0141(4) Uani 1 1 d . . . . .
C17 C 0.84938(16) 0.80982(8) 0.43925(9) 0.0174(5) Uani 1 1 d . . . . .
C104 C 0.26032(15) 0.61512(8) 0.26028(10) 0.0164(4) Uani 1 1 d . . . . .
C11 C 0.89373(15) 0.87787(7) 0.30538(10) 0.0145(4) Uani 1 1 d . . . . .
C83 C 0.54851(17) 0.87259(7) 0.10764(10) 0.0171(5) Uani 1 1 d . . . . .
H83 H 0.592413 0.895333 0.103644 0.021 Uiso 1 1 calc R U . . .
C24 C 0.78059(15) 0.57388(7) 0.13058(10) 0.0152(4) Uani 1 1 d . . . . .
H24 H 0.754783 0.546542 0.117264 0.018 Uiso 1 1 calc R U . . .
C5 C 1.00711(15) 0.77074(7) 0.21861(9) 0.0144(4) Uani 1 1 d . . . . .
H5 H 1.041995 0.796753 0.227730 0.017 Uiso 1 1 calc R U . . .
C31 C 0.64619(15) 0.61288(8) 0.06911(10) 0.0154(4) Uani 1 1 d . . . . .
C22 C 0.77271(15) 0.65254(7) 0.13355(9) 0.0130(4) Uani 1 1 d . . . . .
H22 H 0.742317 0.679231 0.121700 0.016 Uiso 1 1 calc R U . . .
C18 C 0.75959(18) 0.78208(10) 0.43344(10) 0.0270(6) Uani 1 1 d . . . . .
H18A H 0.708048 0.799425 0.414146 0.040 Uiso 1 1 calc R U . . .
H18B H 0.744743 0.773390 0.472010 0.040 Uiso 1 1 calc R U . . .
H18C H 0.768848 0.755768 0.410461 0.040 Uiso 1 1 calc R U . . .
C96 C 0.28474(15) 0.57624(7) 0.17097(10) 0.0150(4) Uani 1 1 d . . . . .
C61 C 0.68185(15) 0.54585(7) 0.43938(9) 0.0145(4) Uani 1 1 d . . . . .
C60 C 0.76732(15) 0.56087(8) 0.42424(9) 0.0159(4) Uani 1 1 d . . . . .
H60 H 0.810790 0.540106 0.412638 0.019 Uiso 1 1 calc R U . . .
C38 C 0.49961(16) 0.67351(8) 0.56605(10) 0.0174(5) Uani 1 1 d . . . . .
H38 H 0.486615 0.667315 0.604445 0.021 Uiso 1 1 calc R U . . .
C97 C 0.26713(15) 0.57629(8) 0.22893(10) 0.0168(4) Uani 1 1 d . . . . .
H97 H 0.259516 0.549006 0.247676 0.020 Uiso 1 1 calc R U . . .
C84 C 0.46042(17) 0.88376(7) 0.12243(9) 0.0162(4) Uani 1 1 d . . . . .
C10 C 0.87695(15) 0.86637(7) 0.36129(10) 0.0150(4) Uani 1 1 d . . . . .
H10 H 0.869772 0.888981 0.388636 0.018 Uiso 1 1 calc R U . . .
C39 C 0.46466(15) 0.71109(7) 0.53784(10) 0.0155(4) Uani 1 1 d . . . . .
H39 H 0.428271 0.730978 0.557474 0.019 Uiso 1 1 calc R U . . .
C46 C 0.31666(15) 0.80072(8) 0.39616(10) 0.0159(4) Uani 1 1 d . . . . .
C13 C 0.90193(17) 0.92587(7) 0.28648(10) 0.0195(5) Uani 1 1 d . . . . .
B3 B 0.44780(17) 0.72568(8) 0.19974(10) 0.0127(5) Uani 1 1 d . . . . .
H3A H 0.508482 0.706632 0.178495 0.019 Uiso 1 1 calc R U . . .
H3B H 0.425313 0.704804 0.239782 0.019 Uiso 1 1 calc R U . . .
H3C H 0.475717 0.761039 0.216511 0.019 Uiso 1 1 calc R U . . .
C112 C 0.50266(16) 0.61284(8) 0.25664(11) 0.0197(5) Uani 1 1 d . . . . .
H11A H 0.472967 0.606967 0.216941 0.024 Uiso 1 1 calc R U . . .
H11B H 0.458121 0.629174 0.278169 0.024 Uiso 1 1 calc R U . . .
C52 C 0.47605(15) 0.88617(7) 0.48068(9) 0.0134(4) Uani 1 1 d . . . . .
C47 C 0.35443(15) 0.84048(8) 0.41735(9) 0.0150(4) Uani 1 1 d . . . . .
H47 H 0.325191 0.867089 0.404009 0.018 Uiso 1 1 calc R U . . .
C20 C 0.83490(18) 0.84966(9) 0.47767(10) 0.0257(5) Uani 1 1 d . . . . .
H20A H 0.891962 0.867353 0.482314 0.038 Uiso 1 1 calc R U . . .
H20B H 0.820280 0.839583 0.515719 0.038 Uiso 1 1 calc R U . . .
H20C H 0.783208 0.867486 0.459514 0.038 Uiso 1 1 calc R U . . .
C111 C 0.53174(19) 0.57045(8) 0.28726(12) 0.0261(6) Uani 1 1 d . . . . .
H11C H 0.489265 0.546060 0.274088 0.031 Uiso 1 1 calc R U . . .
H11D H 0.533734 0.573543 0.329803 0.031 Uiso 1 1 calc R U . . .
C43 C 0.36089(15) 0.76202(8) 0.41599(9) 0.0149(4) Uani 1 1 d . . . . .
H43 H 0.336197 0.734692 0.401841 0.018 Uiso 1 1 calc R U . . .
C16 C 0.82812(18) 0.93491(8) 0.23522(11) 0.0211(5) Uani 1 1 d . . . . .
H16A H 0.840800 0.916690 0.202190 0.032 Uiso 1 1 calc R U . . .
H16B H 0.830226 0.965974 0.224448 0.032 Uiso 1 1 calc R U . . .
H16C H 0.766170 0.927839 0.246249 0.032 Uiso 1 1 calc R U . . .
C114 C 0.51883(17) 0.81635(8) 0.32572(10) 0.0189(5) Uani 1 1 d . . . . .
H11E H 0.535992 0.820861 0.367737 0.023 Uiso 1 1 calc R U . . .
H11F H 0.463836 0.796743 0.320244 0.023 Uiso 1 1 calc R U . . .
C116 C 0.49811(17) 0.85974(8) 0.29548(11) 0.0217(5) Uani 1 1 d . . . . .
H11G H 0.470201 0.880947 0.320915 0.026 Uiso 1 1 calc R U . . .
H11H H 0.455936 0.855971 0.259256 0.026 Uiso 1 1 calc R U . . .
C27 C 0.91302(17) 0.53068(8) 0.18574(11) 0.0211(5) Uani 1 1 d . . . . .
C3 C 0.99043(16) 0.70157(8) 0.17121(10) 0.0180(5) Uani 1 1 d . . . . .
H3 H 1.015055 0.679159 0.148836 0.022 Uiso 1 1 calc R U . . .
C113 C 0.63862(16) 0.83180(8) 0.26589(10) 0.0183(5) Uani 1 1 d . . . . .
H11I H 0.624345 0.826628 0.223788 0.022 Uiso 1 1 calc R U . . .
H11J H 0.707175 0.832331 0.275523 0.022 Uiso 1 1 calc R U . . .
C115 C 0.59618(18) 0.87425(7) 0.28304(11) 0.0209(5) Uani 1 1 d . . . . .
H11K H 0.593010 0.895968 0.251176 0.025 Uiso 1 1 calc R U . . .
H11L H 0.631743 0.886960 0.317952 0.025 Uiso 1 1 calc R U . . .
B1 B 0.76169(17) 0.72317(8) 0.24573(10) 0.0127(5) Uani 1 1 d . . . . .
H1A H 0.715660 0.699010 0.213341 0.019 Uiso 1 1 calc R U . . .
H1B H 0.725104 0.758573 0.245332 0.019 Uiso 1 1 calc R U . . .
H1C H 0.767858 0.708350 0.293862 0.019 Uiso 1 1 calc R U . . .
C100 C 0.23890(18) 0.61575(8) 0.32372(10) 0.0222(5) Uani 1 1 d . . . . .
C66 C 0.88863(17) 0.61971(9) 0.41149(11) 0.0224(5) Uani 1 1 d D . . . .
C34 C 0.56751(17) 0.63625(9) 0.09639(11) 0.0247(5) Uani 1 1 d . . . . .
H34A H 0.586409 0.666463 0.106303 0.037 Uiso 1 1 calc R U . . .
H34B H 0.554728 0.620615 0.131548 0.037 Uiso 1 1 calc R U . . .
H34C H 0.511119 0.636612 0.068757 0.037 Uiso 1 1 calc R U . . .
B2 B 0.55682(17) 0.70148(8) 0.38516(10) 0.0131(5) Uani 1 1 d . . . . .
H2A H 0.488051 0.716682 0.358856 0.020 Uiso 1 1 calc R U . . .
H2B H 0.577177 0.667943 0.362515 0.020 Uiso 1 1 calc R U . . .
H2C H 0.619899 0.727167 0.385164 0.020 Uiso 1 1 calc R U . . .
C90 C 0.67133(16) 0.81881(8) 0.07918(10) 0.0176(5) Uani 1 1 d . . . . .
C110 C 0.6293(2) 0.56337(9) 0.26882(13) 0.0305(6) Uani 1 1 d . . . . .
H11M H 0.666738 0.543505 0.295938 0.037 Uiso 1 1 calc R U . . .
H11N H 0.626147 0.551092 0.229186 0.037 Uiso 1 1 calc R U . . .
C105 C 0.29160(16) 0.53375(8) 0.13604(11) 0.0191(5) Uani 1 1 d . . . . .
C62 C 0.65741(16) 0.49671(8) 0.44163(10) 0.0179(5) Uani 1 1 d . . . . .
C65 C 0.56940(17) 0.48670(8) 0.40060(11) 0.0213(5) Uani 1 1 d . . . . .
H65A H 0.518231 0.505485 0.410379 0.032 Uiso 1 1 calc R U . . .
H65B H 0.552165 0.455811 0.404605 0.032 Uiso 1 1 calc R U . . .
H65C H 0.581539 0.492389 0.360574 0.032 Uiso 1 1 calc R U . . .
C54 C 0.48215(17) 0.88622(8) 0.54702(10) 0.0192(5) Uani 1 1 d . . . . .
H54A H 0.419722 0.882078 0.559099 0.029 Uiso 1 1 calc R U . . .
H54B H 0.507670 0.914334 0.561887 0.029 Uiso 1 1 calc R U . . .
H54C H 0.522939 0.862288 0.562453 0.029 Uiso 1 1 calc R U . . .
C19 C 0.93035(18) 0.78254(9) 0.46952(10) 0.0243(5) Uani 1 1 d . . . . .
H19A H 0.942213 0.757239 0.445310 0.037 Uiso 1 1 calc R U . . .
H19B H 0.913841 0.772247 0.507055 0.037 Uiso 1 1 calc R U . . .
H19C H 0.986550 0.800780 0.475463 0.037 Uiso 1 1 calc R U . . .
C4 C 1.04227(16) 0.73905(8) 0.18452(10) 0.0190(5) Uani 1 1 d . . . . .
H4 H 1.101138 0.742945 0.170435 0.023 Uiso 1 1 calc R U . . .
C55 C 0.41804(18) 0.92604(8) 0.45837(11) 0.0232(5) Uani 1 1 d . . . . .
H55A H 0.413668 0.926871 0.415982 0.035 Uiso 1 1 calc R U . . .
H55B H 0.448038 0.952960 0.474211 0.035 Uiso 1 1 calc R U . . .
H55C H 0.355325 0.923785 0.470637 0.035 Uiso 1 1 calc R U . . .
C53 C 0.57474(16) 0.89115(8) 0.46222(11) 0.0211(5) Uani 1 1 d . . . . .
H53A H 0.614040 0.866925 0.478380 0.032 Uiso 1 1 calc R U . . .
H53B H 0.601560 0.919132 0.476652 0.032 Uiso 1 1 calc R U . . .
H53C H 0.571494 0.890561 0.419866 0.032 Uiso 1 1 calc R U . . .
C15 C 0.8868(2) 0.95810(8) 0.33577(12) 0.0320(6) Uani 1 1 d . . . . .
H15A H 0.824831 0.953312 0.348294 0.048 Uiso 1 1 calc R U . . .
H15B H 0.891312 0.988315 0.321867 0.048 Uiso 1 1 calc R U . . .
H15C H 0.934496 0.953146 0.368475 0.048 Uiso 1 1 calc R U . . .
C49 C 0.25563(18) 0.77729(10) 0.29613(11) 0.0281(6) Uani 1 1 d . . . . .
H49A H 0.298079 0.796830 0.278090 0.042 Uiso 1 1 calc R U . . .
H49B H 0.199191 0.772526 0.269359 0.042 Uiso 1 1 calc R U . . .
H49C H 0.286521 0.749088 0.305176 0.042 Uiso 1 1 calc R U . . .
C86 C 0.42795(19) 0.93147(8) 0.12925(10) 0.0217(5) Uani 1 1 d . . . . .
C91 C 0.74796(17) 0.83522(9) 0.12536(11) 0.0262(6) Uani 1 1 d . . . . .
H91A H 0.738184 0.866444 0.132882 0.039 Uiso 1 1 calc R U . . .
H91B H 0.809118 0.831162 0.111425 0.039 Uiso 1 1 calc R U . . .
H91C H 0.745411 0.818503 0.161204 0.039 Uiso 1 1 calc R U . . .
C63 C 0.73651(19) 0.46722(8) 0.42427(13) 0.0281(6) Uani 1 1 d . . . . .
H63A H 0.749296 0.474489 0.384797 0.042 Uiso 1 1 calc R U . . .
H63B H 0.717709 0.436364 0.425876 0.042 Uiso 1 1 calc R U . . .
H63C H 0.792869 0.472039 0.451082 0.042 Uiso 1 1 calc R U . . .
C88 C 0.39499(19) 0.93841(8) 0.18927(11) 0.0243(5) Uani 1 1 d . . . . .
H88A H 0.344671 0.917685 0.194624 0.036 Uiso 1 1 calc R U . . .
H88B H 0.372057 0.968518 0.192261 0.036 Uiso 1 1 calc R U . . .
H88C H 0.447212 0.933446 0.219217 0.036 Uiso 1 1 calc R U . . .
C106 C 0.2717(2) 0.49255(8) 0.17038(12) 0.0279(6) Uani 1 1 d . . . . .
H10C H 0.317498 0.490242 0.204620 0.042 Uiso 1 1 calc R U . . .
H10D H 0.275884 0.466558 0.145937 0.042 Uiso 1 1 calc R U . . .
H10E H 0.208846 0.494478 0.182566 0.042 Uiso 1 1 calc R U . . .
C48 C 0.22908(17) 0.79838(8) 0.35225(11) 0.0218(5) Uani 1 1 d . . . . .
C14 C 0.99927(19) 0.93367(9) 0.26781(14) 0.0337(7) Uani 1 1 d . . . . .
H14A H 1.046504 0.927583 0.300429 0.050 Uiso 1 1 calc R U . . .
H14B H 1.004667 0.964276 0.255600 0.050 Uiso 1 1 calc R U . . .
H14C H 1.008900 0.914135 0.235468 0.050 Uiso 1 1 calc R U . . .
C33 C 0.66668(18) 0.63771(9) 0.01426(10) 0.0237(5) Uani 1 1 d . . . . .
H33A H 0.610524 0.638121 -0.013566 0.036 Uiso 1 1 calc R U . . .
H33B H 0.717223 0.622925 -0.003084 0.036 Uiso 1 1 calc R U . . .
H33C H 0.685356 0.667894 0.024472 0.036 Uiso 1 1 calc R U . . .
C93 C 0.68615(18) 0.76961(9) 0.07045(13) 0.0284(6) Uani 1 1 d . . . . .
H93A H 0.680794 0.754071 0.106885 0.043 Uiso 1 1 calc R U . . .
H93B H 0.748337 0.764682 0.058391 0.043 Uiso 1 1 calc R U . . .
H93C H 0.638805 0.758577 0.040493 0.043 Uiso 1 1 calc R U . . .
C32 C 0.61312(19) 0.56653(9) 0.05112(12) 0.0286(6) Uani 1 1 d . . . . .
H32A H 0.601162 0.549792 0.085586 0.043 Uiso 1 1 calc R U . . .
H32B H 0.661426 0.551717 0.031720 0.043 Uiso 1 1 calc R U . . .
H32C H 0.555633 0.568448 0.024565 0.043 Uiso 1 1 calc R U . . .
C28 C 0.8576(2) 0.50741(9) 0.22904(14) 0.0341(7) Uani 1 1 d . . . . .
H28A H 0.854916 0.526093 0.263170 0.051 Uiso 1 1 calc R U . . .
H28B H 0.888143 0.479587 0.240774 0.051 Uiso 1 1 calc R U . . .
H28C H 0.794200 0.501611 0.210999 0.051 Uiso 1 1 calc R U . . .
C102 C 0.2182(2) 0.56990(9) 0.34644(12) 0.0321(6) Uani 1 1 d . . . . .
H10F H 0.166117 0.556830 0.321683 0.048 Uiso 1 1 calc R U . . .
H10G H 0.201766 0.572260 0.386159 0.048 Uiso 1 1 calc R U . . .
H10H H 0.273604 0.551312 0.346002 0.048 Uiso 1 1 calc R U . . .
C92 C 0.6820(2) 0.84185(9) 0.02136(11) 0.0280(6) Uani 1 1 d . . . . .
H92A H 0.635637 0.830240 -0.008762 0.042 Uiso 1 1 calc R U . . .
H92B H 0.744771 0.836511 0.010434 0.042 Uiso 1 1 calc R U . . .
H92C H 0.672427 0.873497 0.025554 0.042 Uiso 1 1 calc R U . . .
C108 C 0.39055(19) 0.53011(9) 0.11785(13) 0.0291(6) Uani 1 1 d . . . . .
H10I H 0.403561 0.555773 0.094589 0.044 Uiso 1 1 calc R U . . .
H10J H 0.395416 0.503377 0.094888 0.044 Uiso 1 1 calc R U . . .
H10K H 0.435818 0.528844 0.152471 0.044 Uiso 1 1 calc R U . . .
C64 C 0.64031(19) 0.48454(8) 0.50385(11) 0.0254(5) Uani 1 1 d . . . . .
H64A H 0.697348 0.489672 0.529945 0.038 Uiso 1 1 calc R U . . .
H64B H 0.622909 0.453491 0.505326 0.038 Uiso 1 1 calc R U . . .
H64C H 0.589786 0.502699 0.515933 0.038 Uiso 1 1 calc R U . . .
C103 C 0.1531(2) 0.64483(10) 0.32845(13) 0.0326(6) Uani 1 1 d . . . . .
H10L H 0.167288 0.675076 0.317954 0.049 Uiso 1 1 calc R U . . .
H10M H 0.136812 0.644135 0.368306 0.049 Uiso 1 1 calc R U . . .
H10N H 0.100565 0.633857 0.302109 0.049 Uiso 1 1 calc R U . . .
C107 C 0.2211(2) 0.53512(9) 0.08147(12) 0.0291(6) Uani 1 1 d . . . . .
H10O H 0.157677 0.536775 0.092792 0.044 Uiso 1 1 calc R U . . .
H10P H 0.227412 0.508491 0.058538 0.044 Uiso 1 1 calc R U . . .
H10Q H 0.233189 0.560959 0.058289 0.044 Uiso 1 1 calc R U . . .
C87 C 0.5052(2) 0.96467(9) 0.12194(15) 0.0391(7) Uani 1 1 d . . . . .
H87A H 0.558978 0.958573 0.150350 0.059 Uiso 1 1 calc R U . . .
H87B H 0.482228 0.994403 0.128016 0.059 Uiso 1 1 calc R U . . .
H87C H 0.523977 0.962311 0.082754 0.059 Uiso 1 1 calc R U . . .
C101 C 0.3227(2) 0.63475(10) 0.36228(11) 0.0313(6) Uani 1 1 d . . . . .
H10R H 0.376409 0.615099 0.361597 0.047 Uiso 1 1 calc R U . . .
H10S H 0.306937 0.637542 0.402090 0.047 Uiso 1 1 calc R U . . .
H10T H 0.338332 0.663727 0.347711 0.047 Uiso 1 1 calc R U . . .
C50 C 0.15482(18) 0.77022(10) 0.37778(13) 0.0331(7) Uani 1 1 d . . . . .
H50A H 0.179484 0.740623 0.385928 0.050 Uiso 1 1 calc R U . . .
H50B H 0.098846 0.768470 0.349907 0.050 Uiso 1 1 calc R U . . .
H50C H 0.138872 0.783651 0.413761 0.050 Uiso 1 1 calc R U . . .
C30 C 1.01289(18) 0.53827(9) 0.21392(15) 0.0337(7) Uani 1 1 d . . . . .
H30A H 1.047576 0.555332 0.187611 0.051 Uiso 1 1 calc R U . . .
H30B H 1.043702 0.509903 0.221878 0.051 Uiso 1 1 calc R U . . .
H30C H 1.011200 0.554424 0.250278 0.051 Uiso 1 1 calc R U . . .
C51 C 0.18681(19) 0.84381(10) 0.33774(13) 0.0340(7) Uani 1 1 d . . . . .
H51A H 0.170772 0.857868 0.373288 0.051 Uiso 1 1 calc R U . . .
H51B H 0.130429 0.840573 0.310466 0.051 Uiso 1 1 calc R U . . .
H51C H 0.232231 0.861993 0.320182 0.051 Uiso 1 1 calc R U . . .
C29 C 0.9184(2) 0.50068(9) 0.13278(14) 0.0372(7) Uani 1 1 d . . . . .
H29A H 0.855239 0.493432 0.115584 0.056 Uiso 1 1 calc R U . . .
H29B H 0.951727 0.473627 0.144989 0.056 Uiso 1 1 calc R U . . .
H29C H 0.951805 0.515910 0.104098 0.056 Uiso 1 1 calc R U . . .
C89 C 0.3444(3) 0.94103(10) 0.08373(13) 0.0433(9) Uani 1 1 d . . . . .
H89A H 0.363503 0.937361 0.044805 0.065 Uiso 1 1 calc R U . . .
H89B H 0.322937 0.971222 0.088415 0.065 Uiso 1 1 calc R U . . .
H89C H 0.293546 0.920575 0.089043 0.065 Uiso 1 1 calc R U . . .
C72 C 0.9010(3) 0.60314(18) 0.34799(17) 0.0377(11) Uani 0.677(4) 1 d D . P A 1
H72A H 0.886665 0.571717 0.344960 0.056 Uiso 0.677(4) 1 calc R U P A 1
H72B H 0.965429 0.608093 0.339919 0.056 Uiso 0.677(4) 1 calc R U P A 1
H72C H 0.858427 0.619378 0.319884 0.056 Uiso 0.677(4) 1 calc R U P A 1
C68 C 0.9640(3) 0.59320(13) 0.45035(18) 0.0245(8) Uani 0.677(4) 1 d D . P A 1
H68A H 0.963731 0.602287 0.490799 0.037 Uiso 0.677(4) 1 calc R U P A 1
H68B H 1.025576 0.598899 0.437795 0.037 Uiso 0.677(4) 1 calc R U P A 1
H68C H 0.950016 0.561767 0.446841 0.037 Uiso 0.677(4) 1 calc R U P A 1
C70 C 0.9080(3) 0.66636(13) 0.4171(2) 0.0344(10) Uani 0.677(4) 1 d D . P A 1
H70A H 0.863249 0.682679 0.390383 0.052 Uiso 0.677(4) 1 calc R U P A 1
H70B H 0.971417 0.672207 0.407636 0.052 Uiso 0.677(4) 1 calc R U P A 1
H70C H 0.902346 0.675696 0.456897 0.052 Uiso 0.677(4) 1 calc R U P A 1
C67 C 0.9583(5) 0.5878(3) 0.4084(5) 0.0302(18) Uani 0.323(4) 1 d D . P A 2
H67A H 0.969051 0.572319 0.445505 0.045 Uiso 0.323(4) 1 calc R U P A 2
H67B H 1.016165 0.602043 0.399883 0.045 Uiso 0.323(4) 1 calc R U P A 2
H67C H 0.938202 0.566756 0.377616 0.045 Uiso 0.323(4) 1 calc R U P A 2
C69 C 0.9262(5) 0.6544(3) 0.4631(3) 0.0238(16) Uani 0.323(4) 1 d D . P A 2
H69A H 0.879582 0.677520 0.465807 0.036 Uiso 0.323(4) 1 calc R U P A 2
H69B H 0.984909 0.667660 0.454163 0.036 Uiso 0.323(4) 1 calc R U P A 2
H69C H 0.936580 0.638785 0.500124 0.036 Uiso 0.323(4) 1 calc R U P A 2
C71 C 0.8768(5) 0.6527(3) 0.3573(3) 0.0225(16) Uani 0.323(4) 1 d D . P A 2
H71A H 0.856824 0.636130 0.321914 0.034 Uiso 0.323(4) 1 calc R U P A 2
H71B H 0.936565 0.667048 0.353364 0.034 Uiso 0.323(4) 1 calc R U P A 2
H71C H 0.829850 0.674907 0.363498 0.034 Uiso 0.323(4) 1 calc R U P A 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
U1 O2 2.4845(16) . ?
U1 O1 2.4869(16) . ?
U1 B3 2.622(2) . ?
U1 B1 2.637(2) . ?
U1 B2 2.645(2) . ?
O2 C114 1.459(3) . ?
O2 C113 1.464(3) . ?
O1 C109 1.463(3) . ?
O1 C112 1.466(3) . ?
C80 C79 1.497(3) . ?
C80 C81 1.402(3) . ?
C80 C85 1.393(3) . ?
C98 H98 0.9500 . ?
C98 C99 1.396(3) . ?
C98 C96 1.397(3) . ?
C79 C95 1.416(3) . ?
C79 C78 1.398(3) . ?
C7 C6 1.493(3) . ?
C7 C12 1.395(3) . ?
C7 C8 1.395(3) . ?
C95 C74 1.416(3) . ?
C95 B3 1.600(3) . ?
C26 H26 0.9500 . ?
C26 C21 1.396(3) . ?
C26 C25 1.387(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.394(3) . ?
C57 C61 1.406(3) . ?
C21 C2 1.500(3) . ?
C21 C22 1.391(3) . ?
C56 C36 1.503(3) . ?
C56 C58 1.403(3) . ?
C99 C74 1.502(3) . ?
C99 C94 1.392(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.402(3) . ?
C45 C41 1.397(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.394(3) . ?
C35 C36 1.422(3) . ?
C35 C75 1.420(3) . ?
C35 B2 1.601(3) . ?
C36 C37 1.401(3) . ?
C6 C1 1.416(3) . ?
C6 C5 1.399(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.393(3) . ?
C2 C1 1.416(3) . ?
C2 C3 1.404(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.394(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(3) . ?
C76 H76 0.9500 . ?
C76 C74 1.399(3) . ?
C76 C77 1.386(3) . ?
C75 C41 1.505(3) . ?
C75 C39 1.399(3) . ?
C1 B1 1.609(3) . ?
C44 C52 1.535(3) . ?
C44 C47 1.400(3) . ?
C59 C60 1.401(3) . ?
C59 C66 1.537(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(3) . ?
C41 C43 1.394(3) . ?
C23 C24 1.393(3) . ?
C23 C31 1.536(3) . ?
C23 C22 1.405(3) . ?
C25 C24 1.405(3) . ?
C25 C27 1.535(3) . ?
C85 H85 0.9500 . ?
C85 C84 1.402(3) . ?
C94 H94 0.9500 . ?
C94 C104 1.399(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.381(3) . ?
C78 H78 0.9500 . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C109 C110 1.509(4) . ?
C9 C17 1.529(3) . ?
C9 C10 1.391(3) . ?
C82 C83 1.409(3) . ?
C82 C90 1.537(3) . ?
C17 C18 1.540(3) . ?
C17 C20 1.534(3) . ?
C17 C19 1.540(3) . ?
C104 C97 1.398(3) . ?
C104 C100 1.538(3) . ?
C11 C10 1.391(3) . ?
C11 C13 1.535(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.394(3) . ?
C24 H24 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.380(3) . ?
C31 C34 1.534(3) . ?
C31 C33 1.538(3) . ?
C31 C32 1.534(3) . ?
C22 H22 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C96 C97 1.397(3) . ?
C96 C105 1.536(3) . ?
C61 C60 1.395(3) . ?
C61 C62 1.540(3) . ?
C60 H60 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.387(3) . ?
C97 H97 0.9500 . ?
C84 C86 1.540(3) . ?
C10 H10 0.9500 . ?
C39 H39 0.9500 . ?
C46 C47 1.395(3) . ?
C46 C43 1.395(3) . ?
C46 C48 1.537(3) . ?
C13 C16 1.534(3) . ?
C13 C15 1.542(4) . ?
C13 C14 1.533(4) . ?
B3 H3A 1.2000 . ?
B3 H3B 1.2000 . ?
B3 H3C 1.2000 . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C112 C111 1.511(3) . ?
C52 C54 1.534(3) . ?
C52 C55 1.533(3) . ?
C52 C53 1.538(3) . ?
C47 H47 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C110 1.531(4) . ?
C43 H43 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C114 C116 1.511(3) . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C116 C115 1.539(3) . ?
C27 C28 1.526(4) . ?
C27 C30 1.534(4) . ?
C27 C29 1.541(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C113 C115 1.503(3) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
B1 H1A 1.2000 . ?
B1 H1B 1.2000 . ?
B1 H1C 1.2000 . ?
C100 C102 1.534(4) . ?
C100 C103 1.535(4) . ?
C100 C101 1.538(4) . ?
C66 C72 1.587(5) . ?
C66 C68 1.560(4) . ?
C66 C70 1.451(5) . ?
C66 C67 1.406(8) . ?
C66 C69 1.646(8) . ?
C66 C71 1.604(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
B2 H2A 1.2000 . ?
B2 H2B 1.2000 . ?
B2 H2C 1.2000 . ?
C90 C91 1.538(3) . ?
C90 C93 1.530(3) . ?
C90 C92 1.538(3) . ?
C110 H11M 0.9900 . ?
C110 H11N 0.9900 . ?
C105 C106 1.531(4) . ?
C105 C108 1.536(3) . ?
C105 C107 1.537(3) . ?
C62 C65 1.533(3) . ?
C62 C63 1.540(3) . ?
C62 C64 1.538(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C4 H4 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C48 1.539(3) . ?
C86 C88 1.536(3) . ?
C86 C87 1.528(4) . ?
C86 C89 1.543(4) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C106 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C48 C50 1.540(4) . ?
C48 C51 1.535(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C108 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C103 H10L 0.9800 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C101 H10R 0.9800 . ?
C101 H10S 0.9800 . ?
C101 H10T 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 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
O2 U1 O1 178.96(5) . . ?
O2 U1 B3 92.66(6) . . ?
O2 U1 B1 89.30(6) . . ?
O2 U1 B2 89.93(6) . . ?
O1 U1 B3 87.15(6) . . ?
O1 U1 B1 89.90(6) . . ?
O1 U1 B2 91.06(7) . . ?
B3 U1 B1 119.33(7) . . ?
B3 U1 B2 116.68(8) . . ?
B1 U1 B2 123.96(7) . . ?
C114 O2 U1 117.66(13) . . ?
C114 O2 C113 108.97(16) . . ?
C113 O2 U1 126.70(13) . . ?
C109 O1 U1 122.16(13) . . ?
C109 O1 C112 109.65(17) . . ?
C112 O1 U1 119.78(13) . . ?
C81 C80 C79 120.20(19) . . ?
C85 C80 C79 120.4(2) . . ?
C85 C80 C81 118.9(2) . . ?
C99 C98 H98 119.0 . . ?
C99 C98 C96 122.1(2) . . ?
C96 C98 H98 119.0 . . ?
C95 C79 C80 123.34(19) . . ?
C78 C79 C80 115.62(19) . . ?
C78 C79 C95 121.0(2) . . ?
C12 C7 C6 120.09(19) . . ?
C12 C7 C8 118.37(19) . . ?
C8 C7 C6 121.15(19) . . ?
C79 C95 C74 116.83(19) . . ?
C79 C95 B3 120.79(19) . . ?
C74 C95 B3 122.37(19) . . ?
C21 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C21 122.0(2) . . ?
C56 C57 H57 119.3 . . ?
C56 C57 C61 121.4(2) . . ?
C61 C57 H57 119.3 . . ?
C26 C21 C2 118.27(19) . . ?
C22 C21 C26 118.8(2) . . ?
C22 C21 C2 122.5(2) . . ?
C57 C56 C36 119.6(2) . . ?
C57 C56 C58 119.0(2) . . ?
C58 C56 C36 121.0(2) . . ?
C98 C99 C74 120.41(19) . . ?
C94 C99 C98 118.2(2) . . ?
C94 C99 C74 121.0(2) . . ?
C44 C45 H45 119.1 . . ?
C41 C45 H45 119.1 . . ?
C41 C45 C44 121.77(19) . . ?
C80 C81 H81 119.3 . . ?
C82 C81 C80 121.4(2) . . ?
C82 C81 H81 119.3 . . ?
C36 C35 B2 121.71(19) . . ?
C75 C35 C36 116.66(19) . . ?
C75 C35 B2 121.63(19) . . ?
C35 C36 C56 123.55(19) . . ?
C37 C36 C56 115.61(19) . . ?
C37 C36 C35 120.8(2) . . ?
C1 C6 C7 124.46(19) . . ?
C5 C6 C7 113.92(19) . . ?
C5 C6 C1 121.5(2) . . ?
C56 C58 H58 119.4 . . ?
C59 C58 C56 121.2(2) . . ?
C59 C58 H58 119.4 . . ?
C1 C2 C21 124.17(19) . . ?
C3 C2 C21 114.72(19) . . ?
C3 C2 C1 121.1(2) . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.7(2) . . ?
C11 C12 H12 119.1 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(2) . . ?
C38 C37 H37 119.3 . . ?
C74 C76 H76 119.5 . . ?
C77 C76 H76 119.5 . . ?
C77 C76 C74 121.1(2) . . ?
C35 C75 C41 123.46(19) . . ?
C39 C75 C35 121.1(2) . . ?
C39 C75 C41 115.45(19) . . ?
C6 C1 B1 121.67(18) . . ?
C2 C1 C6 116.21(19) . . ?
C2 C1 B1 122.10(18) . . ?
C45 C44 C52 119.95(18) . . ?
C47 C44 C45 117.6(2) . . ?
C47 C44 C52 122.41(19) . . ?
C95 C74 C99 124.33(19) . . ?
C76 C74 C95 120.9(2) . . ?
C76 C74 C99 114.78(19) . . ?
C58 C59 C60 118.2(2) . . ?
C58 C59 C66 121.8(2) . . ?
C60 C59 C66 119.9(2) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.5(2) . . ?
C9 C8 H8 119.3 . . ?
C45 C41 C75 120.15(18) . . ?
C43 C41 C45 118.4(2) . . ?
C43 C41 C75 121.2(2) . . ?
C24 C23 C31 122.7(2) . . ?
C24 C23 C22 118.14(19) . . ?
C22 C23 C31 119.17(19) . . ?
C26 C25 C24 117.8(2) . . ?
C26 C25 C27 122.2(2) . . ?
C24 C25 C27 120.1(2) . . ?
C80 C85 H85 119.2 . . ?
C80 C85 C84 121.7(2) . . ?
C84 C85 H85 119.2 . . ?
C99 C94 H94 119.0 . . ?
C99 C94 C104 122.0(2) . . ?
C104 C94 H94 119.0 . . ?
C76 C77 H77 120.6 . . ?
C78 C77 C76 118.9(2) . . ?
C78 C77 H77 120.6 . . ?
C79 C78 H78 119.4 . . ?
C77 C78 C79 121.1(2) . . ?
C77 C78 H78 119.4 . . ?
O1 C109 H10A 110.8 . . ?
O1 C109 H10B 110.8 . . ?
O1 C109 C110 104.66(19) . . ?
H10A C109 H10B 108.9 . . ?
C110 C109 H10A 110.8 . . ?
C110 C109 H10B 110.8 . . ?
C8 C9 C17 119.2(2) . . ?
C10 C9 C8 118.2(2) . . ?
C10 C9 C17 122.5(2) . . ?
C81 C82 C83 117.8(2) . . ?
C81 C82 C90 122.2(2) . . ?
C83 C82 C90 120.0(2) . . ?
C9 C17 C18 108.06(18) . . ?
C9 C17 C20 112.7(2) . . ?
C9 C17 C19 110.21(19) . . ?
C20 C17 C18 108.6(2) . . ?
C20 C17 C19 107.80(19) . . ?
C19 C17 C18 109.5(2) . . ?
C94 C104 C100 119.3(2) . . ?
C97 C104 C94 117.8(2) . . ?
C97 C104 C100 122.8(2) . . ?
C12 C11 C13 119.6(2) . . ?
C10 C11 C12 118.1(2) . . ?
C10 C11 C13 122.2(2) . . ?
C82 C83 H83 118.8 . . ?
C84 C83 C82 122.5(2) . . ?
C84 C83 H83 118.8 . . ?
C23 C24 C25 122.1(2) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C23 C31 C33 109.01(18) . . ?
C34 C31 C23 109.41(18) . . ?
C34 C31 C33 109.4(2) . . ?
C32 C31 C23 112.49(19) . . ?
C32 C31 C34 108.5(2) . . ?
C32 C31 C33 108.0(2) . . ?
C21 C22 C23 121.2(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C98 C96 C105 119.7(2) . . ?
C97 C96 C98 117.7(2) . . ?
C97 C96 C105 122.6(2) . . ?
C57 C61 C62 119.6(2) . . ?
C60 C61 C57 117.7(2) . . ?
C60 C61 C62 122.6(2) . . ?
C59 C60 H60 118.8 . . ?
C61 C60 C59 122.4(2) . . ?
C61 C60 H60 118.8 . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.8(2) . . ?
C39 C38 H38 120.6 . . ?
C104 C97 H97 118.9 . . ?
C96 C97 C104 122.2(2) . . ?
C96 C97 H97 118.9 . . ?
C85 C84 C86 118.8(2) . . ?
C83 C84 C85 117.7(2) . . ?
C83 C84 C86 123.4(2) . . ?
C9 C10 C11 122.1(2) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C75 C39 H39 119.4 . . ?
C38 C39 C75 121.2(2) . . ?
C38 C39 H39 119.4 . . ?
C47 C46 C48 122.4(2) . . ?
C43 C46 C47 118.0(2) . . ?
C43 C46 C48 119.6(2) . . ?
C11 C13 C15 111.9(2) . . ?
C16 C13 C11 108.94(18) . . ?
C16 C13 C15 108.7(2) . . ?
C14 C13 C11 109.3(2) . . ?
C14 C13 C16 109.4(2) . . ?
C14 C13 C15 108.7(2) . . ?
U1 B3 H3A 71.3 . . ?
U1 B3 H3B 71.1 . . ?
U1 B3 H3C 69.3 . . ?
C95 B3 U1 178.75(16) . . ?
C95 B3 H3A 109.5 . . ?
C95 B3 H3B 109.5 . . ?
C95 B3 H3C 109.5 . . ?
H3A B3 H3B 109.5 . . ?
H3A B3 H3C 109.5 . . ?
H3B B3 H3C 109.5 . . ?
O1 C112 H11A 110.7 . . ?
O1 C112 H11B 110.7 . . ?
O1 C112 C111 105.14(19) . . ?
H11A C112 H11B 108.8 . . ?
C111 C112 H11A 110.7 . . ?
C111 C112 H11B 110.7 . . ?
C44 C52 C53 109.35(18) . . ?
C54 C52 C44 109.24(18) . . ?
C54 C52 C53 109.04(18) . . ?
C55 C52 C44 112.80(18) . . ?
C55 C52 C54 107.97(19) . . ?
C55 C52 C53 108.4(2) . . ?
C44 C47 H47 118.9 . . ?
C46 C47 C44 122.3(2) . . ?
C46 C47 H47 118.9 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C112 C111 H11C 111.4 . . ?
C112 C111 H11D 111.4 . . ?
C112 C111 C110 101.8(2) . . ?
H11C C111 H11D 109.3 . . ?
C110 C111 H11C 111.4 . . ?
C110 C111 H11D 111.4 . . ?
C41 C43 C46 121.9(2) . . ?
C41 C43 H43 119.1 . . ?
C46 C43 H43 119.1 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C114 H11E 110.6 . . ?
O2 C114 H11F 110.6 . . ?
O2 C114 C116 105.53(18) . . ?
H11E C114 H11F 108.8 . . ?
C116 C114 H11E 110.6 . . ?
C116 C114 H11F 110.6 . . ?
C114 C116 H11G 111.5 . . ?
C114 C116 H11H 111.5 . . ?
C114 C116 C115 101.48(19) . . ?
H11G C116 H11H 109.3 . . ?
C115 C116 H11G 111.5 . . ?
C115 C116 H11H 111.5 . . ?
C25 C27 C29 111.0(2) . . ?
C28 C27 C25 108.5(2) . . ?
C28 C27 C30 108.9(2) . . ?
C28 C27 C29 109.1(2) . . ?
C30 C27 C25 111.7(2) . . ?
C30 C27 C29 107.7(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
O2 C113 H11I 110.6 . . ?
O2 C113 H11J 110.6 . . ?
O2 C113 C115 105.69(18) . . ?
H11I C113 H11J 108.7 . . ?
C115 C113 H11I 110.6 . . ?
C115 C113 H11J 110.6 . . ?
C116 C115 H11K 111.3 . . ?
C116 C115 H11L 111.3 . . ?
C113 C115 C116 102.23(18) . . ?
C113 C115 H11K 111.3 . . ?
C113 C115 H11L 111.3 . . ?
H11K C115 H11L 109.2 . . ?
U1 B1 H1A 70.8 . . ?
U1 B1 H1B 68.9 . . ?
U1 B1 H1C 71.9 . . ?
C1 B1 U1 178.24(16) . . ?
C1 B1 H1A 109.5 . . ?
C1 B1 H1B 109.5 . . ?
C1 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
C102 C100 C104 112.7(2) . . ?
C102 C100 C103 108.2(2) . . ?
C102 C100 C101 108.2(2) . . ?
C103 C100 C104 108.8(2) . . ?
C103 C100 C101 109.3(2) . . ?
C101 C100 C104 109.6(2) . . ?
C59 C66 C72 107.7(2) . . ?
C59 C66 C68 109.0(2) . . ?
C59 C66 C69 105.3(3) . . ?
C59 C66 C71 108.8(3) . . ?
C68 C66 C72 103.4(3) . . ?
C70 C66 C59 115.4(3) . . ?
C70 C66 C72 110.7(3) . . ?
C70 C66 C68 109.9(3) . . ?
C67 C66 C59 119.3(4) . . ?
C67 C66 C69 107.5(5) . . ?
C67 C66 C71 114.1(5) . . ?
C71 C66 C69 99.7(4) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
U1 B2 H2A 71.5 . . ?
U1 B2 H2B 70.3 . . ?
U1 B2 H2C 69.8 . . ?
C35 B2 U1 179.01(16) . . ?
C35 B2 H2A 109.5 . . ?
C35 B2 H2B 109.5 . . ?
C35 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
C82 C90 C91 109.74(19) . . ?
C82 C90 C92 110.03(19) . . ?
C91 C90 C92 109.2(2) . . ?
C93 C90 C82 112.14(19) . . ?
C93 C90 C91 108.1(2) . . ?
C93 C90 C92 107.6(2) . . ?
C109 C110 C111 102.7(2) . . ?
C109 C110 H11M 111.2 . . ?
C109 C110 H11N 111.2 . . ?
C111 C110 H11M 111.2 . . ?
C111 C110 H11N 111.2 . . ?
H11M C110 H11N 109.1 . . ?
C96 C105 C107 109.74(19) . . ?
C106 C105 C96 112.9(2) . . ?
C106 C105 C108 108.5(2) . . ?
C106 C105 C107 107.9(2) . . ?
C108 C105 C96 108.74(19) . . ?
C108 C105 C107 109.1(2) . . ?
C65 C62 C61 110.45(19) . . ?
C65 C62 C63 108.0(2) . . ?
C65 C62 C64 109.3(2) . . ?
C63 C62 C61 112.3(2) . . ?
C64 C62 C61 109.08(19) . . ?
C64 C62 C63 107.7(2) . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
C84 C86 C89 109.3(2) . . ?
C88 C86 C84 110.53(19) . . ?
C88 C86 C89 107.5(2) . . ?
C87 C86 C84 112.3(2) . . ?
C87 C86 C88 108.1(2) . . ?
C87 C86 C89 108.9(2) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C105 C106 H10C 109.5 . . ?
C105 C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
H10C C106 H10D 109.5 . . ?
H10C C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C46 C48 C49 108.63(19) . . ?
C46 C48 C50 109.0(2) . . ?
C49 C48 C50 110.0(2) . . ?
C51 C48 C46 112.5(2) . . ?
C51 C48 C49 108.6(2) . . ?
C51 C48 C50 108.1(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C100 C102 H10F 109.5 . . ?
C100 C102 H10G 109.5 . . ?
C100 C102 H10H 109.5 . . ?
H10F C102 H10G 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C105 C108 H10I 109.5 . . ?
C105 C108 H10J 109.5 . . ?
C105 C108 H10K 109.5 . . ?
H10I C108 H10J 109.5 . . ?
H10I C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C100 C103 H10L 109.5 . . ?
C100 C103 H10M 109.5 . . ?
C100 C103 H10N 109.5 . . ?
H10L C103 H10M 109.5 . . ?
H10L C103 H10N 109.5 . . ?
H10M C103 H10N 109.5 . . ?
C105 C107 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
C105 C107 H10Q 109.5 . . ?
H10O C107 H10P 109.5 . . ?
H10O C107 H10Q 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C100 C101 H10R 109.5 . . ?
C100 C101 H10S 109.5 . . ?
C100 C101 H10T 109.5 . . ?
H10R C101 H10S 109.5 . . ?
H10R C101 H10T 109.5 . . ?
H10S C101 H10T 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C66 C72 H72A 109.5 . . ?
C66 C72 H72B 109.5 . . ?
C66 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
C66 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O2 C114 C116 -138.75(15) . . . . ?
U1 O2 C113 C115 161.47(14) . . . . ?
U1 O1 C109 C110 161.09(15) . . . . ?
U1 O1 C112 C111 -136.49(16) . . . . ?
O2 C114 C116 C115 -33.5(2) . . . . ?
O2 C113 C115 C116 -31.7(2) . . . . ?
O1 C109 C110 C111 -32.9(3) . . . . ?
O1 C112 C111 C110 -32.2(3) . . . . ?
C80 C79 C95 C74 -173.09(19) . . . . ?
C80 C79 C95 B3 8.1(3) . . . . ?
C80 C79 C78 C77 173.8(2) . . . . ?
C80 C81 C82 C83 0.7(3) . . . . ?
C80 C81 C82 C90 -176.9(2) . . . . ?
C80 C85 C84 C83 -0.3(3) . . . . ?
C80 C85 C84 C86 176.6(2) . . . . ?
C98 C99 C74 C95 -116.3(2) . . . . ?
C98 C99 C74 C76 65.6(3) . . . . ?
C98 C99 C94 C104 -0.3(3) . . . . ?
C98 C96 C97 C104 -0.2(3) . . . . ?
C98 C96 C105 C106 -176.1(2) . . . . ?
C98 C96 C105 C108 63.5(3) . . . . ?
C98 C96 C105 C107 -55.7(3) . . . . ?
C79 C80 C81 C82 171.77(19) . . . . ?
C79 C80 C85 C84 -171.9(2) . . . . ?
C79 C95 C74 C99 -178.74(19) . . . . ?
C79 C95 C74 C76 -0.7(3) . . . . ?
C7 C6 C1 C2 -173.43(19) . . . . ?
C7 C6 C1 B1 8.1(3) . . . . ?
C7 C6 C5 C4 173.7(2) . . . . ?
C7 C12 C11 C10 -1.1(3) . . . . ?
C7 C12 C11 C13 178.8(2) . . . . ?
C7 C8 C9 C17 177.96(19) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C95 C79 C78 C77 -3.6(3) . . . . ?
C26 C21 C2 C1 -119.9(2) . . . . ?
C26 C21 C2 C3 58.7(3) . . . . ?
C26 C21 C22 C23 0.8(3) . . . . ?
C26 C25 C24 C23 1.7(3) . . . . ?
C26 C25 C27 C28 105.7(3) . . . . ?
C26 C25 C27 C30 -14.3(3) . . . . ?
C26 C25 C27 C29 -134.4(2) . . . . ?
C57 C56 C36 C35 -127.1(2) . . . . ?
C57 C56 C36 C37 55.2(3) . . . . ?
C57 C56 C58 C59 0.4(3) . . . . ?
C57 C61 C60 C59 1.2(3) . . . . ?
C57 C61 C62 C65 61.0(3) . . . . ?
C57 C61 C62 C63 -178.5(2) . . . . ?
C57 C61 C62 C64 -59.1(3) . . . . ?
C21 C26 C25 C24 -0.7(3) . . . . ?
C21 C26 C25 C27 179.7(2) . . . . ?
C21 C2 C1 C6 178.01(19) . . . . ?
C21 C2 C1 B1 -3.5(3) . . . . ?
C21 C2 C3 C4 179.3(2) . . . . ?
C56 C57 C61 C60 -0.5(3) . . . . ?
C56 C57 C61 C62 176.9(2) . . . . ?
C56 C36 C37 C38 175.8(2) . . . . ?
C56 C58 C59 C60 0.2(3) . . . . ?
C56 C58 C59 C66 -177.5(2) . . . . ?
C99 C98 C96 C97 0.1(3) . . . . ?
C99 C98 C96 C105 179.5(2) . . . . ?
C99 C94 C104 C97 0.3(3) . . . . ?
C99 C94 C104 C100 -178.5(2) . . . . ?
C45 C44 C52 C54 -56.3(3) . . . . ?
C45 C44 C52 C55 -176.4(2) . . . . ?
C45 C44 C52 C53 63.0(3) . . . . ?
C45 C44 C47 C46 0.0(3) . . . . ?
C45 C41 C43 C46 0.2(3) . . . . ?
C81 C80 C79 C95 57.9(3) . . . . ?
C81 C80 C79 C78 -119.4(2) . . . . ?
C81 C80 C85 C84 0.3(3) . . . . ?
C81 C82 C83 C84 -0.7(3) . . . . ?
C81 C82 C90 C91 -121.6(2) . . . . ?
C81 C82 C90 C93 -1.5(3) . . . . ?
C81 C82 C90 C92 118.2(2) . . . . ?
C35 C36 C37 C38 -1.9(3) . . . . ?
C35 C75 C41 C45 -108.6(2) . . . . ?
C35 C75 C41 C43 77.3(3) . . . . ?
C35 C75 C39 C38 -0.9(3) . . . . ?
C36 C56 C58 C59 172.6(2) . . . . ?
C36 C35 C75 C41 178.07(19) . . . . ?
C36 C35 C75 C39 -0.5(3) . . . . ?
C36 C37 C38 C39 0.4(3) . . . . ?
C6 C7 C12 C11 -172.20(19) . . . . ?
C6 C7 C8 C9 173.17(19) . . . . ?
C6 C5 C4 C3 0.5(4) . . . . ?
C58 C56 C36 C35 60.8(3) . . . . ?
C58 C56 C36 C37 -116.8(2) . . . . ?
C58 C59 C60 C61 -1.0(3) . . . . ?
C58 C59 C66 C72 -123.5(3) . . . . ?
C58 C59 C66 C68 125.0(3) . . . . ?
C58 C59 C66 C70 0.8(4) . . . . ?
C58 C59 C66 C67 165.6(5) . . . . ?
C58 C59 C66 C69 44.8(4) . . . . ?
C58 C59 C66 C71 -61.2(4) . . . . ?
C2 C21 C22 C23 173.6(2) . . . . ?
C2 C3 C4 C5 2.1(4) . . . . ?
C12 C7 C6 C1 -131.2(2) . . . . ?
C12 C7 C6 C5 52.0(3) . . . . ?
C12 C7 C8 C9 0.4(3) . . . . ?
C12 C11 C10 C9 0.5(3) . . . . ?
C12 C11 C13 C16 58.4(3) . . . . ?
C12 C11 C13 C15 178.5(2) . . . . ?
C12 C11 C13 C14 -61.1(3) . . . . ?
C37 C38 C39 C75 1.0(3) . . . . ?
C76 C77 C78 C79 -0.5(3) . . . . ?
C75 C35 C36 C56 -175.60(19) . . . . ?
C75 C35 C36 C37 1.9(3) . . . . ?
C75 C41 C43 C46 174.4(2) . . . . ?
C1 C6 C5 C4 -3.2(3) . . . . ?
C1 C2 C3 C4 -2.1(4) . . . . ?
C44 C45 C41 C75 -174.8(2) . . . . ?
C44 C45 C41 C43 -0.6(3) . . . . ?
C74 C99 C94 C104 172.2(2) . . . . ?
C74 C76 C77 C78 3.9(3) . . . . ?
C8 C7 C6 C1 56.1(3) . . . . ?
C8 C7 C6 C5 -120.6(2) . . . . ?
C8 C7 C12 C11 0.7(3) . . . . ?
C8 C9 C17 C18 -57.7(3) . . . . ?
C8 C9 C17 C20 -177.7(2) . . . . ?
C8 C9 C17 C19 61.8(3) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C41 C45 C44 C52 -179.1(2) . . . . ?
C41 C45 C44 C47 0.5(3) . . . . ?
C41 C75 C39 C38 -179.6(2) . . . . ?
C25 C26 C21 C2 -173.6(2) . . . . ?
C25 C26 C21 C22 -0.5(3) . . . . ?
C85 C80 C79 C95 -129.9(2) . . . . ?
C85 C80 C79 C78 52.8(3) . . . . ?
C85 C80 C81 C82 -0.5(3) . . . . ?
C85 C84 C86 C88 58.6(3) . . . . ?
C85 C84 C86 C87 179.4(2) . . . . ?
C85 C84 C86 C89 -59.5(3) . . . . ?
C94 C99 C74 C95 71.3(3) . . . . ?
C94 C99 C74 C76 -106.8(2) . . . . ?
C94 C104 C97 C96 -0.1(3) . . . . ?
C94 C104 C100 C102 174.0(2) . . . . ?
C94 C104 C100 C103 54.0(3) . . . . ?
C94 C104 C100 C101 -65.5(3) . . . . ?
C77 C76 C74 C95 -3.3(3) . . . . ?
C77 C76 C74 C99 174.89(19) . . . . ?
C78 C79 C95 C74 4.1(3) . . . . ?
C78 C79 C95 B3 -174.7(2) . . . . ?
C109 O1 C112 C111 12.3(3) . . . . ?
C82 C83 C84 C85 0.5(3) . . . . ?
C82 C83 C84 C86 -176.3(2) . . . . ?
C17 C9 C10 C11 -178.3(2) . . . . ?
C83 C82 C90 C91 60.8(3) . . . . ?
C83 C82 C90 C93 -179.0(2) . . . . ?
C83 C82 C90 C92 -59.3(3) . . . . ?
C83 C84 C86 C88 -124.7(2) . . . . ?
C83 C84 C86 C87 -3.8(3) . . . . ?
C83 C84 C86 C89 117.2(3) . . . . ?
C24 C23 C31 C34 123.4(2) . . . . ?
C24 C23 C31 C33 -117.1(2) . . . . ?
C24 C23 C31 C32 2.7(3) . . . . ?
C24 C23 C22 C21 0.1(3) . . . . ?
C24 C25 C27 C28 -73.9(3) . . . . ?
C24 C25 C27 C30 166.1(2) . . . . ?
C24 C25 C27 C29 46.0(3) . . . . ?
C5 C6 C1 C2 3.1(3) . . . . ?
C5 C6 C1 B1 -175.4(2) . . . . ?
C31 C23 C24 C25 176.8(2) . . . . ?
C31 C23 C22 C21 -178.15(19) . . . . ?
C22 C21 C2 C1 67.2(3) . . . . ?
C22 C21 C2 C3 -114.1(2) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C22 C23 C31 C34 -58.5(3) . . . . ?
C22 C23 C31 C33 61.1(3) . . . . ?
C22 C23 C31 C32 -179.2(2) . . . . ?
C96 C98 C99 C74 -172.5(2) . . . . ?
C96 C98 C99 C94 0.1(3) . . . . ?
C61 C57 C56 C36 -172.5(2) . . . . ?
C61 C57 C56 C58 -0.3(3) . . . . ?
C60 C59 C66 C72 58.8(3) . . . . ?
C60 C59 C66 C68 -52.7(3) . . . . ?
C60 C59 C66 C70 -176.9(3) . . . . ?
C60 C59 C66 C67 -12.1(6) . . . . ?
C60 C59 C66 C69 -132.8(4) . . . . ?
C60 C59 C66 C71 121.1(4) . . . . ?
C60 C61 C62 C65 -121.7(2) . . . . ?
C60 C61 C62 C63 -1.2(3) . . . . ?
C60 C61 C62 C64 118.2(2) . . . . ?
C97 C104 C100 C102 -4.7(3) . . . . ?
C97 C104 C100 C103 -124.7(2) . . . . ?
C97 C104 C100 C101 115.8(3) . . . . ?
C97 C96 C105 C106 3.3(3) . . . . ?
C97 C96 C105 C108 -117.1(2) . . . . ?
C97 C96 C105 C107 123.6(2) . . . . ?
C10 C9 C17 C18 121.1(2) . . . . ?
C10 C9 C17 C20 1.2(3) . . . . ?
C10 C9 C17 C19 -119.3(2) . . . . ?
C10 C11 C13 C16 -121.7(2) . . . . ?
C10 C11 C13 C15 -1.5(3) . . . . ?
C10 C11 C13 C14 118.8(2) . . . . ?
C39 C75 C41 C45 70.1(3) . . . . ?
C39 C75 C41 C43 -104.0(2) . . . . ?
C13 C11 C10 C9 -179.4(2) . . . . ?
B3 C95 C74 C99 0.1(3) . . . . ?
B3 C95 C74 C76 178.1(2) . . . . ?
C112 O1 C109 C110 13.2(2) . . . . ?
C112 C111 C110 C109 39.9(3) . . . . ?
C52 C44 C47 C46 179.6(2) . . . . ?
C47 C44 C52 C54 124.2(2) . . . . ?
C47 C44 C52 C55 4.1(3) . . . . ?
C47 C44 C52 C53 -116.6(2) . . . . ?
C47 C46 C43 C41 0.3(3) . . . . ?
C47 C46 C48 C49 117.2(3) . . . . ?
C47 C46 C48 C50 -122.9(2) . . . . ?
C47 C46 C48 C51 -3.1(3) . . . . ?
C43 C46 C47 C44 -0.4(3) . . . . ?
C43 C46 C48 C49 -62.7(3) . . . . ?
C43 C46 C48 C50 57.1(3) . . . . ?
C43 C46 C48 C51 177.0(2) . . . . ?
C114 O2 C113 C115 11.2(2) . . . . ?
C114 C116 C115 C113 39.7(2) . . . . ?
C27 C25 C24 C23 -178.7(2) . . . . ?
C3 C2 C1 C6 -0.5(3) . . . . ?
C3 C2 C1 B1 178.0(2) . . . . ?
C113 O2 C114 C116 14.6(2) . . . . ?
C100 C104 C97 C96 178.7(2) . . . . ?
C66 C59 C60 C61 176.7(2) . . . . ?
B2 C35 C36 C56 4.5(3) . . . . ?
B2 C35 C36 C37 -178.0(2) . . . . ?
B2 C35 C75 C41 -2.1(3) . . . . ?
B2 C35 C75 C39 179.4(2) . . . . ?
C90 C82 C83 C84 176.9(2) . . . . ?
C105 C96 C97 C104 -179.5(2) . . . . ?
C62 C61 C60 C59 -176.2(2) . . . . ?
C48 C46 C47 C44 179.6(2) . . . . ?
C48 C46 C43 C41 -179.8(2) . . . . ?

