# Supplementary Information (SI) for Chemical Science.
# 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. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 2375710'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2025-01-26 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H59 Lu N4 O Si2'
_chemical_formula_sum            'C30 H59 Lu N4 O Si2'
_chemical_formula_weight         722.96
_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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   10.8839(5)
_cell_length_b                   12.7424(6)
_cell_length_c                   14.5075(6)
_cell_angle_alpha                92.6180(10)
_cell_angle_beta                 111.6420(10)
_cell_angle_gamma                95.2340(10)
_cell_volume                     1855.52(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.07
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.771
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    2.750
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.4420
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1176 before and 0.0779 after correction.
The Ratio of minimum to maximum transmission is 0.5920.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60325
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.432
_diffrn_reflns_theta_min         2.025
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8884
_reflns_number_total             12480
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.555
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         12480
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0089P)²+1.8269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0913
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C15 \\sim C16 \\sim C17 \\sim C18 \\sim N4 \\sim C16A \\sim C17A \\sim C18A
\\sim N4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C27A \\sim C28A \\sim C29A \\sim C30A
\\sim O1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Si2 \\sim C24 \\sim C25 \\sim C26 \\sim C24A \\sim C25A \\sim C26A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Same fragment restrains
{C15, C16A, C17A, C18A, N4A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C15, C16, C17, C18, N4}
{O1, C27A, C28A, C29A, C30A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{O1, C27, C28, C29, C30}
{Si2, C24A, C25A, C26A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{Si2, C24, C25, C26}
4. Others
 Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(N4A)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(N4)=FVAR(1)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=1-FVAR(3)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B), C15(H15C,H15D),
 C16(H16A,H16B), C19(H19A,H19B), C23(H23A,H23B), C27(H27A,H27B), C28(H28A,H28B),
  C29(H29A,H29B), C30(H30A,H30B), C16A(H16C,H16D), C27A(H27C,H27D), C28A(H28C,
 H28D), C29A(H29C,H29D), C30A(H30C,H30D)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C24A(H24D,H24E,H24F), C25A(H25D,
 H25E,H25F), C26A(H26D,H26E,H26F)
;
_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 0.4820(3) 0.3907(3) 0.2056(3) 0.0438(8) Uani 1 1 d . . . . .
C2 C 0.5007(3) 0.4990(3) 0.2220(3) 0.0424(8) Uani 1 1 d . . . . .
C3 C 0.3763(3) 0.5406(3) 0.1977(2) 0.0411(7) Uani 1 1 d . . . . .
C4 C 0.3357(4) 0.6414(3) 0.1991(3) 0.0495(9) Uani 1 1 d . . . . .
H4 H 0.398584 0.700743 0.221592 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2022(4) 0.6524(4) 0.1672(3) 0.0585(10) Uani 1 1 d . . . . .
H5 H 0.174788 0.719407 0.167808 0.070 Uiso 1 1 calc R U . . .
C6 C 0.1074(4) 0.5632(4) 0.1337(3) 0.0586(10) Uani 1 1 d . . . . .
H6 H 0.017509 0.572055 0.112099 0.070 Uiso 1 1 calc R U . . .
C7 C 0.1432(4) 0.4638(3) 0.1321(3) 0.0519(9) Uani 1 1 d . . . . .
H7 H 0.079184 0.405196 0.109922 0.062 Uiso 1 1 calc R U . . .
C8 C 0.2779(4) 0.4520(3) 0.1642(3) 0.0436(8) Uani 1 1 d . . . . .
C9 C 0.6349(4) 0.5631(3) 0.2616(3) 0.0522(9) Uani 1 1 d . . . . .
H9A H 0.628403 0.630931 0.233331 0.063 Uiso 1 1 calc R U . . .
H9B H 0.664623 0.576146 0.333282 0.063 Uiso 1 1 calc R U . . .
C10 C 0.8670(4) 0.5633(3) 0.2921(4) 0.0644(12) Uani 1 1 d . . . . .
H10A H 0.886964 0.561880 0.362195 0.097 Uiso 1 1 calc R U . . .
H10B H 0.869065 0.635341 0.275460 0.097 Uiso 1 1 calc R U . . .
H10C H 0.931956 0.529530 0.274962 0.097 Uiso 1 1 calc R U . . .
C11 C 0.7042(4) 0.5068(3) 0.1282(3) 0.0560(10) Uani 1 1 d . . . . .
H11A H 0.739332 0.574629 0.114769 0.067 Uiso 1 1 calc R U . . .
H11B H 0.608614 0.497900 0.092165 0.067 Uiso 1 1 calc R U . . .
C12 C 0.7641(4) 0.4201(3) 0.0913(3) 0.0581(10) Uani 1 1 d . . . . .
H12A H 0.752589 0.428794 0.022585 0.070 Uiso 1 1 calc R U . . .
H12B H 0.858895 0.426417 0.130294 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7860(6) 0.2348(4) 0.0798(4) 0.0742(14) Uani 1 1 d . . . . .
H13A H 0.872249 0.244324 0.132567 0.111 Uiso 1 1 calc R U . . .
H13B H 0.795541 0.244451 0.017465 0.111 Uiso 1 1 calc R U . . .
H13C H 0.744033 0.164686 0.077947 0.111 Uiso 1 1 calc R U . . .
C14 C 0.5689(5) 0.2908(4) 0.0195(3) 0.0706(13) Uani 1 1 d . . . . .
H14A H 0.531678 0.220602 0.023180 0.106 Uiso 1 1 calc R U . . .
H14B H 0.574469 0.296305 -0.044621 0.106 Uiso 1 1 calc R U . . .
H14C H 0.513028 0.340939 0.029146 0.106 Uiso 1 1 calc R U . . .
C15 C 0.2756(4) 0.2570(3) 0.1372(3) 0.0596(10) Uani 1 1 d D U . . .
H15A H 0.203740 0.246377 0.161446 0.072 Uiso 0.746(10) 1 calc R U P A 1
H15B H 0.337424 0.206142 0.165363 0.072 Uiso 0.746(10) 1 calc R U P A 1
H15C H 0.213613 0.242118 0.170118 0.072 Uiso 0.254(10) 1 calc R U P A 2
H15D H 0.340132 0.206404 0.155795 0.072 Uiso 0.254(10) 1 calc R U P A 2
C16 C 0.2195(14) 0.2376(7) 0.0249(5) 0.079(2) Uani 0.746(10) 1 d D U P A 1
H16A H 0.172518 0.296656 -0.003478 0.094 Uiso 0.746(10) 1 calc R U P A 1
H16B H 0.292351 0.234286 0.001979 0.094 Uiso 0.746(10) 1 calc R U P A 1
C17 C 0.0734(14) 0.1468(10) -0.1289(9) 0.154(5) Uani 0.746(10) 1 d D U P A 1
H17A H 0.037947 0.212872 -0.144744 0.231 Uiso 0.746(10) 1 calc R U P A 1
H17B H 0.004324 0.089505 -0.159988 0.231 Uiso 0.746(10) 1 calc R U P A 1
H17C H 0.144153 0.141501 -0.152726 0.231 Uiso 0.746(10) 1 calc R U P A 1
C18 C 0.2203(13) 0.0603(8) -0.0142(10) 0.157(5) Uani 0.746(10) 1 d D U P A 1
H18A H 0.239660 0.065368 -0.073354 0.235 Uiso 0.746(10) 1 calc R U P A 1
H18B H 0.177495 -0.009182 -0.014939 0.235 Uiso 0.746(10) 1 calc R U P A 1
H18C H 0.301679 0.073091 0.043256 0.235 Uiso 0.746(10) 1 calc R U P A 1
N4 N 0.1299(9) 0.1411(7) -0.0102(7) 0.111(3) Uani 0.746(10) 1 d D U P A 1
C19 C 0.9307(4) 0.3171(3) 0.3412(3) 0.0535(9) Uani 1 1 d . . . . .
H19A H 0.962068 0.345209 0.291762 0.064 Uiso 1 1 calc R U . . .
H19B H 0.955521 0.373063 0.394549 0.064 Uiso 1 1 calc R U . . .
C20 C 1.2198(5) 0.2641(5) 0.4286(6) 0.110(2) Uani 1 1 d . . . . .
H20A H 1.234003 0.287134 0.370894 0.166 Uiso 1 1 calc R U . . .
H20B H 1.272586 0.207839 0.453731 0.166 Uiso 1 1 calc R U . . .
H20C H 1.245158 0.322196 0.478952 0.166 Uiso 1 1 calc R U . . .
C21 C 1.0078(6) 0.0959(5) 0.3062(5) 0.110(2) Uani 1 1 d . . . . .
H21A H 0.918977 0.062550 0.290815 0.165 Uiso 1 1 calc R U . . .
H21B H 1.070389 0.047231 0.336286 0.165 Uiso 1 1 calc R U . . .
H21C H 1.017471 0.116153 0.246060 0.165 Uiso 1 1 calc R U . . .
C22 C 1.0224(8) 0.1730(6) 0.5107(5) 0.118(2) Uani 1 1 d . . . . .
H22A H 1.053948 0.231075 0.561191 0.177 Uiso 1 1 calc R U . . .
H22B H 1.073752 0.115282 0.533090 0.177 Uiso 1 1 calc R U . . .
H22C H 0.930427 0.150584 0.497599 0.177 Uiso 1 1 calc R U . . .
C23 C 0.6131(5) 0.1252(3) 0.2331(4) 0.0636(11) Uani 1 1 d . . . . .
H23A H 0.534694 0.121803 0.172369 0.076 Uiso 1 1 calc R U . . .
H23B H 0.679559 0.095627 0.213262 0.076 Uiso 1 1 calc R U . . .
Lu1 Lu 0.68962(2) 0.30697(2) 0.26419(2) 0.04031(6) Uani 1 1 d . . . . .
N1 N 0.3438(3) 0.3635(2) 0.1704(2) 0.0443(7) Uani 1 1 d . . . . .
N2 N 0.7331(3) 0.5065(2) 0.2360(2) 0.0474(7) Uani 1 1 d . . . . .
N3 N 0.7031(3) 0.3134(3) 0.0977(2) 0.0524(8) Uani 1 1 d . . . . .
O1 O 0.6830(3) 0.3516(3) 0.41813(19) 0.0619(8) Uani 1 1 d D U . . .
C27 C 0.7977(11) 0.371(2) 0.5097(8) 0.079(3) Uani 0.303(12) 1 d D U P B 1
H27A H 0.859481 0.319968 0.512971 0.094 Uiso 0.303(12) 1 calc R U P B 1
H27B H 0.843170 0.441510 0.513958 0.094 Uiso 0.303(12) 1 calc R U P B 1
C28 C 0.7507(16) 0.362(2) 0.5898(8) 0.081(3) Uani 0.303(12) 1 d D U P B 1
H28A H 0.806377 0.409421 0.647546 0.098 Uiso 0.303(12) 1 calc R U P B 1
H28B H 0.748868 0.290457 0.608763 0.098 Uiso 0.303(12) 1 calc R U P B 1
C29 C 0.6048(19) 0.396(2) 0.5444(11) 0.081(3) Uani 0.303(12) 1 d D U P B 1
H29A H 0.546208 0.357607 0.571079 0.097 Uiso 0.303(12) 1 calc R U P B 1
H29B H 0.605637 0.471464 0.558803 0.097 Uiso 0.303(12) 1 calc R U P B 1
C30 C 0.5622(11) 0.369(2) 0.4366(10) 0.073(3) Uani 0.303(12) 1 d D U P B 1
H30A H 0.499101 0.305494 0.416131 0.088 Uiso 0.303(12) 1 calc R U P B 1
H30B H 0.520310 0.426188 0.399821 0.088 Uiso 0.303(12) 1 calc R U P B 1
Si1 Si 1.03981(12) 0.21571(10) 0.39423(10) 0.0628(3) Uani 1 1 d . . . . .
Si2 Si 0.56745(16) 0.02211(11) 0.30225(13) 0.0803(4) Uani 1 1 d D U . . .
C24 C 0.616(3) 0.052(2) 0.4401(9) 0.120(6) Uani 0.40(3) 1 d D U P C 1
H24A H 0.707495 0.081266 0.469333 0.180 Uiso 0.40(3) 1 calc R U P C 1
H24B H 0.603664 -0.012346 0.469594 0.180 Uiso 0.40(3) 1 calc R U P C 1
H24C H 0.560959 0.101551 0.451848 0.180 Uiso 0.40(3) 1 calc R U P C 1
C25 C 0.648(2) -0.0989(13) 0.291(2) 0.109(6) Uani 0.40(3) 1 d D U P C 1
H25A H 0.632185 -0.116741 0.222175 0.163 Uiso 0.40(3) 1 calc R U P C 1
H25B H 0.610658 -0.156670 0.316335 0.163 Uiso 0.40(3) 1 calc R U P C 1
H25C H 0.741870 -0.085508 0.328365 0.163 Uiso 0.40(3) 1 calc R U P C 1
C26 C 0.3825(11) -0.022(2) 0.247(2) 0.115(6) Uani 0.40(3) 1 d D U P C 1
H26A H 0.335141 0.034756 0.256667 0.173 Uiso 0.40(3) 1 calc R U P C 1
H26B H 0.362626 -0.081867 0.279147 0.173 Uiso 0.40(3) 1 calc R U P C 1
H26C H 0.355666 -0.041567 0.177038 0.173 Uiso 0.40(3) 1 calc R U P C 1
C16A C 0.201(5) 0.2444(17) 0.0261(8) 0.087(4) Uani 0.254(10) 1 d D U P A 2
H16C H 0.118242 0.274919 0.011679 0.104 Uiso 0.254(10) 1 calc R U P A 2
H16D H 0.253129 0.285923 -0.004024 0.104 Uiso 0.254(10) 1 calc R U P A 2
C17A C 0.155(3) 0.062(2) 0.058(2) 0.150(7) Uani 0.254(10) 1 d D U P A 2
H17D H 0.240181 0.041872 0.096727 0.225 Uiso 0.254(10) 1 calc R U P A 2
H17E H 0.095550 0.000112 0.023059 0.225 Uiso 0.254(10) 1 calc R U P A 2
H17F H 0.118994 0.097312 0.100234 0.225 Uiso 0.254(10) 1 calc R U P A 2
C18A C 0.022(2) 0.127(2) -0.078(2) 0.129(7) Uani 0.254(10) 1 d D U P A 2
H18D H -0.021389 0.148777 -0.034407 0.193 Uiso 0.254(10) 1 calc R U P A 2
H18E H -0.008159 0.053718 -0.101314 0.193 Uiso 0.254(10) 1 calc R U P A 2
H18F H 0.000385 0.169154 -0.133347 0.193 Uiso 0.254(10) 1 calc R U P A 2
N4A N 0.170(2) 0.1400(19) -0.0215(16) 0.107(4) Uani 0.254(10) 1 d D U P A 2
C24A C 0.6787(18) 0.0448(13) 0.4389(7) 0.105(4) Uani 0.60(3) 1 d D U P C 2
H24D H 0.769222 0.039167 0.446431 0.157 Uiso 0.60(3) 1 calc R U P C 2
H24E H 0.651113 -0.007415 0.475179 0.157 Uiso 0.60(3) 1 calc R U P C 2
H24F H 0.672167 0.114064 0.464324 0.157 Uiso 0.60(3) 1 calc R U P C 2
C25A C 0.594(2) -0.1125(8) 0.2647(14) 0.119(5) Uani 0.60(3) 1 d D U P C 2
H25D H 0.528922 -0.136265 0.199967 0.179 Uiso 0.60(3) 1 calc R U P C 2
H25E H 0.586584 -0.160314 0.311999 0.179 Uiso 0.60(3) 1 calc R U P C 2
H25F H 0.681746 -0.110636 0.262562 0.179 Uiso 0.60(3) 1 calc R U P C 2
C26A C 0.3921(12) 0.0208(18) 0.2963(17) 0.120(5) Uani 0.60(3) 1 d D U P C 2
H26D H 0.383539 0.085461 0.328945 0.181 Uiso 0.60(3) 1 calc R U P C 2
H26E H 0.371121 -0.038071 0.329048 0.181 Uiso 0.60(3) 1 calc R U P C 2
H26F H 0.331977 0.014429 0.228035 0.181 Uiso 0.60(3) 1 calc R U P C 2
C27A C 0.7845(7) 0.4025(9) 0.5093(5) 0.074(2) Uani 0.697(12) 1 d D U P B 2
H27C H 0.852949 0.356479 0.536798 0.089 Uiso 0.697(12) 1 calc R U P B 2
H27D H 0.825617 0.467750 0.495854 0.089 Uiso 0.697(12) 1 calc R U P B 2
C28A C 0.7223(9) 0.4247(8) 0.5792(5) 0.083(2) Uani 0.697(12) 1 d D U P B 2
H28C H 0.697508 0.496052 0.576062 0.100 Uiso 0.697(12) 1 calc R U P B 2
H28D H 0.780846 0.415814 0.646683 0.100 Uiso 0.697(12) 1 calc R U P B 2
C29A C 0.5948(8) 0.3397(9) 0.5432(5) 0.080(2) Uani 0.697(12) 1 d D U P B 2
H29C H 0.616167 0.272508 0.570323 0.096 Uiso 0.697(12) 1 calc R U P B 2
H29D H 0.524602 0.363975 0.561835 0.096 Uiso 0.697(12) 1 calc R U P B 2
C30A C 0.5566(6) 0.3312(9) 0.4336(5) 0.073(2) Uani 0.697(12) 1 d D U P B 2
H30C H 0.512479 0.261197 0.404794 0.088 Uiso 0.697(12) 1 calc R U P B 2
H30D H 0.497280 0.383128 0.403566 0.088 Uiso 0.697(12) 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 1.374(5) . ?
C1 Lu1 2.464(4) . ?
C1 N1 1.402(4) . ?
C2 C3 1.426(5) . ?
C2 C9 1.500(5) . ?
C3 C4 1.398(5) . ?
C3 C8 1.416(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.361(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(5) . ?
C8 N1 1.380(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N2 1.486(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 N2 1.480(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.505(6) . ?
C11 N2 1.478(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 N3 1.481(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 N3 1.482(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 N3 1.475(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 C16 1.513(7) . ?
C15 N1 1.455(5) . ?
C15 C16A 1.506(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N4 1.442(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 N4 1.608(16) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 N4 1.501(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 Lu1 2.432(4) . ?
C19 Si1 1.835(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si1 1.870(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si1 1.866(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si1 1.868(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 Lu1 2.353(4) . ?
C23 Si2 1.830(5) . ?
Lu1 N2 2.622(3) . ?
Lu1 N3 2.478(3) . ?
Lu1 O1 2.308(3) . ?
O1 C27 1.441(9) . ?
O1 C30 1.469(9) . ?
O1 C27A 1.451(6) . ?
O1 C30A 1.476(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.437(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.587(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.473(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
Si2 C24 1.881(10) . ?
Si2 C25 1.871(10) . ?
Si2 C26 1.891(10) . ?
Si2 C24A 1.896(9) . ?
Si2 C25A 1.858(8) . ?
Si2 C26A 1.877(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A N4A 1.422(13) . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C17A N4A 1.596(19) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C18A N4A 1.509(17) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.442(8) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C28A C29A 1.585(10) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.484(8) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?

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 Lu1 114.0(2) . . ?
C2 C1 N1 105.1(3) . . ?
N1 C1 Lu1 140.2(3) . . ?
C1 C2 C3 110.8(3) . . ?
C1 C2 C9 123.8(3) . . ?
C3 C2 C9 125.4(3) . . ?
C4 C3 C2 135.6(3) . . ?
C4 C3 C8 118.6(3) . . ?
C8 C3 C2 105.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.7(4) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.4(4) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 C3 121.3(4) . . ?
N1 C8 C3 106.9(3) . . ?
N1 C8 C7 131.7(4) . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N2 C9 C2 110.5(3) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
N2 C11 C12 112.0(3) . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
N3 C12 C11 112.5(3) . . ?
N3 C12 H12A 109.1 . . ?
N3 C12 H12B 109.1 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H15A C15 H15B 107.9 . . ?
H15C C15 H15D 108.0 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
N1 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
N1 C15 H15C 109.4 . . ?
N1 C15 H15D 109.4 . . ?
N1 C15 C16 111.9(4) . . ?
N1 C15 C16A 111.3(8) . . ?
C16A C15 H15C 109.4 . . ?
C16A C15 H15D 109.4 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N4 C16 C15 112.7(7) . . ?
N4 C16 H16A 109.1 . . ?
N4 C16 H16B 109.1 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
C16 N4 C17 102.3(9) . . ?
C16 N4 C18 103.1(12) . . ?
C18 N4 C17 92.7(9) . . ?
H19A C19 H19B 105.6 . . ?
Lu1 C19 H19A 104.5 . . ?
Lu1 C19 H19B 104.5 . . ?
Si1 C19 H19A 104.5 . . ?
Si1 C19 H19B 104.5 . . ?
Si1 C19 Lu1 131.1(2) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H23A C23 H23B 105.1 . . ?
Lu1 C23 H23A 103.1 . . ?
Lu1 C23 H23B 103.1 . . ?
Si2 C23 H23A 103.1 . . ?
Si2 C23 H23B 103.1 . . ?
Si2 C23 Lu1 136.1(3) . . ?
C1 Lu1 N2 68.24(10) . . ?
C1 Lu1 N3 90.33(12) . . ?
C19 Lu1 C1 151.51(13) . . ?
C19 Lu1 N2 84.86(12) . . ?
C19 Lu1 N3 90.35(13) . . ?
C23 Lu1 C1 103.02(14) . . ?
C23 Lu1 C19 105.44(15) . . ?
C23 Lu1 N2 161.28(14) . . ?
C23 Lu1 N3 91.51(14) . . ?
N3 Lu1 N2 72.53(11) . . ?
O1 Lu1 C1 82.47(11) . . ?
O1 Lu1 C19 89.28(12) . . ?
O1 Lu1 C23 104.02(14) . . ?
O1 Lu1 N2 91.49(11) . . ?
O1 Lu1 N3 163.98(11) . . ?
C1 N1 C15 125.2(3) . . ?
C8 N1 C1 111.4(3) . . ?
C8 N1 C15 123.2(3) . . ?
C9 N2 Lu1 107.0(2) . . ?
C10 N2 C9 108.0(3) . . ?
C10 N2 Lu1 118.0(2) . . ?
C11 N2 C9 109.8(3) . . ?
C11 N2 C10 109.2(3) . . ?
C11 N2 Lu1 104.6(2) . . ?
C12 N3 C13 108.2(3) . . ?
C12 N3 Lu1 108.4(2) . . ?
C13 N3 Lu1 112.3(3) . . ?
C14 N3 C12 110.4(3) . . ?
C14 N3 C13 107.7(4) . . ?
C14 N3 Lu1 109.9(2) . . ?
C27 O1 Lu1 124.9(6) . . ?
C27 O1 C30 109.9(7) . . ?
C30 O1 Lu1 125.1(6) . . ?
C27A O1 Lu1 131.5(3) . . ?
C27A O1 C30A 108.9(4) . . ?
C30A O1 Lu1 119.6(3) . . ?
O1 C27 H27A 110.3 . . ?
O1 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 O1 107.1(8) . . ?
C28 C27 H27A 110.3 . . ?
C28 C27 H27B 110.3 . . ?
C27 C28 H28A 111.1 . . ?
C27 C28 H28B 111.1 . . ?
C27 C28 C29 103.5(10) . . ?
H28A C28 H28B 109.0 . . ?
C29 C28 H28A 111.1 . . ?
C29 C28 H28B 111.1 . . ?
C28 C29 H29A 110.9 . . ?
C28 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
C30 C29 C28 104.3(8) . . ?
C30 C29 H29A 110.9 . . ?
C30 C29 H29B 110.9 . . ?
O1 C30 C29 106.4(8) . . ?
O1 C30 H30A 110.4 . . ?
O1 C30 H30B 110.4 . . ?
C29 C30 H30A 110.4 . . ?
C29 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
C19 Si1 C20 112.5(3) . . ?
C19 Si1 C21 113.0(3) . . ?
C19 Si1 C22 111.3(3) . . ?
C21 Si1 C20 105.2(3) . . ?
C21 Si1 C22 108.2(4) . . ?
C22 Si1 C20 106.2(4) . . ?
C23 Si2 C24 117.8(9) . . ?
C23 Si2 C25 109.9(8) . . ?
C23 Si2 C26 111.1(7) . . ?
C23 Si2 C24A 110.0(5) . . ?
C23 Si2 C25A 113.5(6) . . ?
C23 Si2 C26A 113.0(5) . . ?
C24 Si2 C26 107.6(8) . . ?
C25 Si2 C24 104.4(8) . . ?
C25 Si2 C26 105.1(8) . . ?
C25A Si2 C24A 103.9(6) . . ?
C25A Si2 C26A 109.5(6) . . ?
C26A Si2 C24A 106.3(6) . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C16A H16C 107.9 . . ?
C15 C16A H16D 108.0 . . ?
H16C C16A H16D 107.2 . . ?
N4A C16A C15 117.4(13) . . ?
N4A C16A H16C 107.9 . . ?
N4A C16A H16D 108.0 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N4A C17A H17D 109.5 . . ?
N4A C17A H17E 109.5 . . ?
N4A C17A H17F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N4A C18A H18D 109.5 . . ?
N4A C18A H18E 109.5 . . ?
N4A C18A H18F 109.5 . . ?
C16A N4A C17A 107.2(14) . . ?
C16A N4A C18A 105.1(18) . . ?
C18A N4A C17A 90.8(13) . . ?
Si2 C24A H24D 109.5 . . ?
Si2 C24A H24E 109.5 . . ?
Si2 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
Si2 C25A H25D 109.5 . . ?
Si2 C25A H25E 109.5 . . ?
Si2 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
Si2 C26A H26D 109.5 . . ?
Si2 C26A H26E 109.5 . . ?
Si2 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
O1 C27A H27C 110.0 . . ?
O1 C27A H27D 110.0 . . ?
H27C C27A H27D 108.4 . . ?
C28A C27A O1 108.4(5) . . ?
C28A C27A H27C 110.0 . . ?
C28A C27A H27D 110.0 . . ?
C27A C28A H28C 111.1 . . ?
C27A C28A H28D 111.1 . . ?
C27A C28A C29A 103.1(6) . . ?
H28C C28A H28D 109.1 . . ?
C29A C28A H28C 111.1 . . ?
C29A C28A H28D 111.1 . . ?
C28A C29A H29C 111.3 . . ?
C28A C29A H29D 111.3 . . ?
H29C C29A H29D 109.2 . . ?
C30A C29A C28A 102.1(6) . . ?
C30A C29A H29C 111.3 . . ?
C30A C29A H29D 111.3 . . ?
O1 C30A C29A 105.1(5) . . ?
O1 C30A H30C 110.7 . . ?
O1 C30A H30D 110.7 . . ?
C29A C30A H30C 110.7 . . ?
C29A C30A H30D 110.7 . . ?
H30C C30A H30D 108.8 . . ?

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 -179.7(4) . . . . ?
C1 C2 C3 C8 -0.3(4) . . . . ?
C1 C2 C9 N2 26.5(5) . . . . ?
C2 C1 N1 C8 0.5(4) . . . . ?
C2 C1 N1 C15 176.2(4) . . . . ?
C2 C3 C4 C5 178.5(4) . . . . ?
C2 C3 C8 C7 -178.7(3) . . . . ?
C2 C3 C8 N1 0.6(4) . . . . ?
C2 C9 N2 C10 -169.7(3) . . . . ?
C2 C9 N2 C11 71.3(4) . . . . ?
C2 C9 N2 Lu1 -41.7(4) . . . . ?
C3 C2 C9 N2 -154.2(3) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C3 C8 N1 C1 -0.7(4) . . . . ?
C3 C8 N1 C15 -176.5(3) . . . . ?
C4 C3 C8 C7 0.9(5) . . . . ?
C4 C3 C8 N1 -179.8(3) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C5 C6 C7 C8 -0.3(6) . . . . ?
C6 C7 C8 C3 -0.3(6) . . . . ?
C6 C7 C8 N1 -179.4(4) . . . . ?
C7 C8 N1 C1 178.5(4) . . . . ?
C7 C8 N1 C15 2.7(6) . . . . ?
C8 C3 C4 C5 -0.8(5) . . . . ?
C9 C2 C3 C4 1.0(7) . . . . ?
C9 C2 C3 C8 -179.6(4) . . . . ?
C11 C12 N3 C13 -168.5(4) . . . . ?
C11 C12 N3 C14 73.9(4) . . . . ?
C11 C12 N3 Lu1 -46.6(4) . . . . ?
C12 C11 N2 C9 -159.0(3) . . . . ?
C12 C11 N2 C10 82.8(4) . . . . ?
C12 C11 N2 Lu1 -44.5(3) . . . . ?
C15 C16 N4 C17 173.8(9) . . . . ?
C15 C16 N4 C18 -90.4(14) . . . . ?
C15 C16A N4A C17A 29(4) . . . . ?
C15 C16A N4A C18A 125(3) . . . . ?
C16 C15 N1 C1 -99.9(8) . . . . ?
C16 C15 N1 C8 75.4(8) . . . . ?
Lu1 C1 C2 C3 -172.8(2) . . . . ?
Lu1 C1 C2 C9 6.5(5) . . . . ?
Lu1 C1 N1 C8 170.1(3) . . . . ?
Lu1 C1 N1 C15 -14.2(6) . . . . ?
Lu1 C19 Si1 C20 172.5(3) . . . . ?
Lu1 C19 Si1 C21 53.6(4) . . . . ?
Lu1 C19 Si1 C22 -68.4(4) . . . . ?
Lu1 C23 Si2 C24 -13.4(12) . . . . ?
Lu1 C23 Si2 C25 -132.8(10) . . . . ?
Lu1 C23 Si2 C26 111.3(13) . . . . ?
Lu1 C23 Si2 C24A -35.4(8) . . . . ?
Lu1 C23 Si2 C25A -151.4(7) . . . . ?
Lu1 C23 Si2 C26A 83.2(10) . . . . ?
Lu1 O1 C27 C28 -161.8(12) . . . . ?
Lu1 O1 C30 C29 -179.6(12) . . . . ?
Lu1 O1 C27A C28A 172.1(5) . . . . ?
Lu1 O1 C30A C29A 164.4(5) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
N1 C1 C2 C9 179.2(3) . . . . ?
N1 C15 C16 N4 -168.5(9) . . . . ?
N1 C15 C16A N4A 158(3) . . . . ?
N2 C11 C12 N3 66.0(4) . . . . ?
O1 C27 C28 C29 -29(2) . . . . ?
O1 C27A C28A C29A 24.8(11) . . . . ?
C27 O1 C30 C29 -2(2) . . . . ?
C27 C28 C29 C30 27(2) . . . . ?
C28 C29 C30 O1 -15(2) . . . . ?
C30 O1 C27 C28 21(2) . . . . ?
C16A C15 N1 C1 -109(2) . . . . ?
C16A C15 N1 C8 66(2) . . . . ?
C27A O1 C30A C29A -17.5(9) . . . . ?
C27A C28A C29A C30A -34.7(10) . . . . ?
C28A C29A C30A O1 31.3(9) . . . . ?
C30A O1 C27A C28A -5.7(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2375711'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2025-01-26 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H59 N4 O Si2 Yb'
_chemical_formula_sum            'C30 H59 N4 O Si2 Yb'
_chemical_formula_weight         721.03
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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                   10.8997(6)
_cell_length_b                   12.7508(7)
_cell_length_c                   14.5651(8)
_cell_angle_alpha                92.614(2)
_cell_angle_beta                 111.711(2)
_cell_angle_gamma                95.266(2)
_cell_volume                     1865.78(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9094
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.80
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    2.595
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.3458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1032 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.4631.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60789
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.712
_diffrn_reflns_theta_min         2.025
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11112
_reflns_number_total             12815
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         12815
_refine_ls_number_restraints     308
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+0.2488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0655
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4A-C17A = N4-C18 = N4A-C18A = N4-C17 = N4-C16 = N4A-C16A
 1.47 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C15 \\sim C16 \\sim C17 \\sim C18 \\sim N4 \\sim C16A \\sim C17A \\sim C18A
\\sim N4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O1 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C27A \\sim C28A \\sim C29A
\\sim C30A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Si2 \\sim C24 \\sim C25 \\sim C26 \\sim C24A \\sim C25A \\sim C26A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Same fragment restrains
{C15, C16A, C17A, C18A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C15, C16, C17, C18}
{O1, C27A, C28A, C29A, C30A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{O1, C27, C28, C29, C30}
{Si2, C24A, C25A, C26A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{Si2, C24, C25, C26}
5. Others
 Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(N4A)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(N4)=FVAR(1)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=1-FVAR(3)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B), C15(H15C,H15D),
 C16(H16A,H16B), C19(H19A,H19B), C23(H23A,H23B), C27(H27A,H27B), C28(H28A,H28B),
  C29(H29A,H29B), C30(H30A,H30B), C16A(H16C,H16D), C27A(H27C,H27D), C28A(H28C,
 H28D), C29A(H29C,H29D), C30A(H30C,H30D)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C24A(H24D,H24E,H24F), C25A(H25D,
 H25E,H25F), C26A(H26D,H26E,H26F)
;
_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 0.51837(18) 0.60985(16) 0.79426(15) 0.0466(4) Uani 1 1 d . . . . .
C2 C 0.49970(18) 0.50092(15) 0.77794(14) 0.0457(4) Uani 1 1 d . . . . .
C3 C 0.62397(19) 0.45947(16) 0.80265(13) 0.0441(4) Uani 1 1 d . . . . .
C4 C 0.6640(2) 0.35888(17) 0.80079(15) 0.0516(4) Uani 1 1 d . . . . .
H4 H 0.600873 0.299750 0.777659 0.062 Uiso 1 1 calc R U . . .
C5 C 0.7973(2) 0.3477(2) 0.83340(18) 0.0600(5) Uani 1 1 d . . . . .
H5 H 0.824153 0.280507 0.833250 0.072 Uiso 1 1 calc R U . . .
C6 C 0.8926(2) 0.4358(2) 0.86663(18) 0.0615(5) Uani 1 1 d . . . . .
H6 H 0.982228 0.426574 0.888520 0.074 Uiso 1 1 calc R U . . .
C7 C 0.8567(2) 0.53597(19) 0.86770(17) 0.0559(5) Uani 1 1 d . . . . .
H7 H 0.920898 0.594457 0.889332 0.067 Uiso 1 1 calc R U . . .
C8 C 0.72206(18) 0.54825(16) 0.83569(14) 0.0454(4) Uani 1 1 d . . . . .
C9 C 0.3654(2) 0.43720(16) 0.73844(18) 0.0545(5) Uani 1 1 d . . . . .
H9A H 0.335579 0.424416 0.666953 0.065 Uiso 1 1 calc R U . . .
H9B H 0.371670 0.369318 0.766309 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1335(2) 0.4373(2) 0.7077(2) 0.0669(6) Uani 1 1 d . . . . .
H10A H 0.069049 0.469179 0.726657 0.100 Uiso 1 1 calc R U . . .
H10B H 0.132196 0.364476 0.721745 0.100 Uiso 1 1 calc R U . . .
H10C H 0.112458 0.441634 0.637958 0.100 Uiso 1 1 calc R U . . .
C11 C 0.2961(2) 0.49291(19) 0.87160(18) 0.0577(5) Uani 1 1 d . . . . .
H11A H 0.391650 0.502274 0.907412 0.069 Uiso 1 1 calc R U . . .
H11B H 0.261638 0.424846 0.884881 0.069 Uiso 1 1 calc R U . . .
C12 C 0.2357(2) 0.5789(2) 0.90875(18) 0.0609(5) Uani 1 1 d . . . . .
H12A H 0.141013 0.572505 0.869718 0.073 Uiso 1 1 calc R U . . .
H12B H 0.247172 0.569806 0.977085 0.073 Uiso 1 1 calc R U . . .
C13 C 0.4319(3) 0.7089(3) 0.98118(18) 0.0714(7) Uani 1 1 d . . . . .
H13A H 0.487369 0.658314 0.972109 0.107 Uiso 1 1 calc R U . . .
H13B H 0.426678 0.704590 1.045284 0.107 Uiso 1 1 calc R U . . .
H13C H 0.469202 0.778740 0.976622 0.107 Uiso 1 1 calc R U . . .
C14 C 0.2142(3) 0.7642(3) 0.9205(2) 0.0786(8) Uani 1 1 d . . . . .
H14A H 0.258944 0.834029 0.926406 0.118 Uiso 1 1 calc R U . . .
H14B H 0.200127 0.751915 0.980623 0.118 Uiso 1 1 calc R U . . .
H14C H 0.129953 0.757547 0.865903 0.118 Uiso 1 1 calc R U . . .
C15 C 0.7250(2) 0.74306(18) 0.86206(19) 0.0608(5) Uani 1 1 d D U . . .
H15A H 0.660548 0.793438 0.841458 0.073 Uiso 0.398(13) 1 calc R U P A 1
H15B H 0.788382 0.757015 0.830440 0.073 Uiso 0.398(13) 1 calc R U P A 1
H15C H 0.664062 0.794041 0.832762 0.073 Uiso 0.602(13) 1 calc R U P A 2
H15D H 0.798765 0.753264 0.840054 0.073 Uiso 0.602(13) 1 calc R U P A 2
C16 C 0.7984(16) 0.7588(9) 0.9752(5) 0.082(3) Uani 0.398(13) 1 d D U P A 1
H16A H 0.737994 0.739386 1.008179 0.099 Uiso 0.398(13) 1 calc R U P A 1
H16B H 0.870797 0.715306 0.996265 0.099 Uiso 0.398(13) 1 calc R U P A 1
C17 C 0.7535(13) 0.9297(11) 1.0212(13) 0.130(5) Uani 0.398(13) 1 d D U P A 1
H17A H 0.664906 0.898510 0.981335 0.195 Uiso 0.398(13) 1 calc R U P A 1
H17B H 0.765285 1.001710 1.006637 0.195 Uiso 0.398(13) 1 calc R U P A 1
H17C H 0.767304 0.927763 1.090148 0.195 Uiso 0.398(13) 1 calc R U P A 1
C18 C 0.9770(13) 0.8777(13) 1.0866(16) 0.160(6) Uani 0.398(13) 1 d D U P A 1
H18A H 0.958910 0.863939 1.144921 0.239 Uiso 0.398(13) 1 calc R U P A 1
H18B H 1.023603 0.947308 1.095350 0.239 Uiso 0.398(13) 1 calc R U P A 1
H18C H 1.030784 0.826498 1.075960 0.239 Uiso 0.398(13) 1 calc R U P A 1
C19 C 0.0689(2) 0.68305(19) 0.65880(18) 0.0569(5) Uani 1 1 d . . . . .
H19A H 0.043919 0.627132 0.605595 0.068 Uiso 1 1 calc R U . . .
H19B H 0.037584 0.654978 0.708043 0.068 Uiso 1 1 calc R U . . .
C20 C -0.2208(3) 0.7366(3) 0.5703(4) 0.1124(14) Uani 1 1 d . . . . .
H20A H -0.245675 0.677898 0.520835 0.169 Uiso 1 1 calc R U . . .
H20B H -0.273126 0.792685 0.544180 0.169 Uiso 1 1 calc R U . . .
H20C H -0.236118 0.714534 0.627724 0.169 Uiso 1 1 calc R U . . .
C21 C -0.0226(5) 0.8275(4) 0.4897(3) 0.1237(15) Uani 1 1 d . . . . .
H21A H 0.069819 0.844248 0.501214 0.185 Uiso 1 1 calc R U . . .
H21B H -0.067761 0.888941 0.470581 0.185 Uiso 1 1 calc R U . . .
H21C H -0.061213 0.771459 0.437723 0.185 Uiso 1 1 calc R U . . .
C22 C -0.0077(4) 0.9042(3) 0.6950(3) 0.1112(14) Uani 1 1 d . . . . .
H22A H -0.034767 0.885876 0.748474 0.167 Uiso 1 1 calc R U . . .
H22B H -0.057486 0.958600 0.661092 0.167 Uiso 1 1 calc R U . . .
H22C H 0.085402 0.929288 0.720977 0.167 Uiso 1 1 calc R U . . .
C23 C 0.3875(3) 0.87546(19) 0.7679(2) 0.0675(6) Uani 1 1 d . . . . .
H23A H 0.321228 0.905005 0.787726 0.081 Uiso 1 1 calc R U . . .
H23B H 0.465976 0.878793 0.828327 0.081 Uiso 1 1 calc R U . . .
N1 N 0.65725(16) 0.63672(13) 0.82941(13) 0.0472(3) Uani 1 1 d . . . . .
N2 N 0.26682(16) 0.49348(13) 0.76389(13) 0.0491(4) Uani 1 1 d . . . . .
N3 N 0.2963(2) 0.68572(16) 0.90296(14) 0.0558(4) Uani 1 1 d . . . . .
O1 O 0.31666(16) 0.64692(16) 0.58086(11) 0.0648(4) Uani 1 1 d D U . . .
C27 C 0.4413(4) 0.6672(6) 0.5641(4) 0.0765(15) Uani 0.692(9) 1 d D U P B 1
H27A H 0.500228 0.614816 0.593078 0.092 Uiso 0.692(9) 1 calc R U P B 1
H27B H 0.486124 0.736748 0.593652 0.092 Uiso 0.692(9) 1 calc R U P B 1
C28 C 0.4037(6) 0.6606(7) 0.4560(4) 0.0887(16) Uani 0.692(9) 1 d D U P B 1
H28A H 0.474391 0.637838 0.437247 0.106 Uiso 0.692(9) 1 calc R U P B 1
H28B H 0.381428 0.727933 0.429779 0.106 Uiso 0.692(9) 1 calc R U P B 1
C29 C 0.2793(6) 0.5757(6) 0.4196(4) 0.0901(16) Uani 0.692(9) 1 d D U P B 1
H29A H 0.220817 0.584693 0.352311 0.108 Uiso 0.692(9) 1 calc R U P B 1
H29B H 0.305038 0.504729 0.422423 0.108 Uiso 0.692(9) 1 calc R U P B 1
C30 C 0.2156(5) 0.5967(7) 0.4901(3) 0.0802(17) Uani 0.692(9) 1 d D U P B 1
H30A H 0.146984 0.642651 0.463133 0.096 Uiso 0.692(9) 1 calc R U P B 1
H30B H 0.174775 0.531074 0.502967 0.096 Uiso 0.692(9) 1 calc R U P B 1
Si1 Si -0.03975(7) 0.78461(6) 0.60604(6) 0.06591(17) Uani 1 1 d . . . . .
Si2 Si 0.43296(9) 0.97859(7) 0.69807(8) 0.0837(2) Uani 1 1 d D U . . .
C24 C 0.3125(17) 0.9543(14) 0.5629(7) 0.117(4) Uani 0.46(2) 1 d D U P C 1
H24A H 0.318623 0.885408 0.536660 0.176 Uiso 0.46(2) 1 calc R U P C 1
H24B H 0.334917 1.006905 0.524839 0.176 Uiso 0.46(2) 1 calc R U P C 1
H24C H 0.223334 0.958389 0.559368 0.176 Uiso 0.46(2) 1 calc R U P C 1
C25 C 0.415(2) 1.1143(8) 0.7402(15) 0.140(5) Uani 0.46(2) 1 d D U P C 1
H25A H 0.329844 1.115104 0.744699 0.210 Uiso 0.46(2) 1 calc R U P C 1
H25B H 0.423581 1.162554 0.693495 0.210 Uiso 0.46(2) 1 calc R U P C 1
H25C H 0.483813 1.135357 0.804120 0.210 Uiso 0.46(2) 1 calc R U P C 1
C26 C 0.6025(12) 0.9678(17) 0.6968(15) 0.135(5) Uani 0.46(2) 1 d D U P C 1
H26A H 0.668122 0.986581 0.762262 0.202 Uiso 0.46(2) 1 calc R U P C 1
H26B H 0.618495 1.014747 0.651728 0.202 Uiso 0.46(2) 1 calc R U P C 1
H26C H 0.607723 0.896443 0.675742 0.202 Uiso 0.46(2) 1 calc R U P C 1
Yb1 Yb 0.31057(2) 0.69322(2) 0.73579(2) 0.04150(3) Uani 1 1 d . . . . .
N4 N 0.8496(11) 0.8703(8) 0.9993(9) 0.107(3) Uani 0.398(13) 1 d D U P A 1
C16A C 0.7770(10) 0.7613(7) 0.9755(4) 0.0747(17) Uani 0.602(13) 1 d D U P A 2
H16C H 0.701292 0.767535 0.994429 0.090 Uiso 0.602(13) 1 calc R U P A 2
H16D H 0.815652 0.698636 1.002820 0.090 Uiso 0.602(13) 1 calc R U P A 2
C17A C 0.9215(13) 0.8468(8) 1.1314(6) 0.144(4) Uani 0.602(13) 1 d D U P A 2
H17D H 0.849717 0.855011 1.153323 0.216 Uiso 0.602(13) 1 calc R U P A 2
H17E H 0.992354 0.902548 1.163290 0.216 Uiso 0.602(13) 1 calc R U P A 2
H17F H 0.953420 0.779753 1.148308 0.216 Uiso 0.602(13) 1 calc R U P A 2
C18A C 0.8163(17) 0.9487(7) 0.9872(10) 0.179(5) Uani 0.602(13) 1 d D U P A 2
H18D H 0.740691 0.932191 0.926205 0.269 Uiso 0.602(13) 1 calc R U P A 2
H18E H 0.881754 0.996767 0.976413 0.269 Uiso 0.602(13) 1 calc R U P A 2
H18F H 0.788916 0.980794 1.036299 0.269 Uiso 0.602(13) 1 calc R U P A 2
C24A C 0.3665(19) 0.9473(14) 0.5585(6) 0.136(5) Uani 0.54(2) 1 d D U P C 2
H24D H 0.396478 0.882697 0.543235 0.204 Uiso 0.54(2) 1 calc R U P C 2
H24E H 0.398287 1.003823 0.528730 0.204 Uiso 0.54(2) 1 calc R U P C 2
H24F H 0.271054 0.939565 0.532961 0.204 Uiso 0.54(2) 1 calc R U P C 2
C25A C 0.3634(13) 1.1050(7) 0.7173(11) 0.112(4) Uani 0.54(2) 1 d D U P C 2
H25D H 0.268861 1.090849 0.698395 0.168 Uiso 0.54(2) 1 calc R U P C 2
H25E H 0.382780 1.156819 0.677310 0.168 Uiso 0.54(2) 1 calc R U P C 2
H25F H 0.403325 1.131227 0.785923 0.168 Uiso 0.54(2) 1 calc R U P C 2
C26A C 0.6179(7) 1.0166(14) 0.7417(16) 0.136(5) Uani 0.54(2) 1 d D U P C 2
H26D H 0.652089 1.042498 0.810418 0.205 Uiso 0.54(2) 1 calc R U P C 2
H26E H 0.635994 1.070786 0.703252 0.205 Uiso 0.54(2) 1 calc R U P C 2
H26F H 0.660029 0.955801 0.733605 0.205 Uiso 0.54(2) 1 calc R U P C 2
C27A C 0.4354(9) 0.6278(15) 0.5618(8) 0.078(3) Uani 0.308(9) 1 d D U P B 2
H27C H 0.502680 0.688376 0.587806 0.094 Uiso 0.308(9) 1 calc R U P B 2
H27D H 0.471756 0.566410 0.593819 0.094 Uiso 0.308(9) 1 calc R U P B 2
C28A C 0.3972(13) 0.6101(14) 0.4551(8) 0.090(2) Uani 0.308(9) 1 d D U P B 2
H28C H 0.401821 0.537062 0.436148 0.108 Uiso 0.308(9) 1 calc R U P B 2
H28D H 0.454628 0.655643 0.432490 0.108 Uiso 0.308(9) 1 calc R U P B 2
C29A C 0.2501(10) 0.6376(15) 0.4103(6) 0.091(2) Uani 0.308(9) 1 d D U P B 2
H29C H 0.247436 0.710024 0.392599 0.109 Uiso 0.308(9) 1 calc R U P B 2
H29D H 0.197405 0.590521 0.352008 0.109 Uiso 0.308(9) 1 calc R U P B 2
C30A C 0.2026(9) 0.6226(18) 0.4904(6) 0.084(3) Uani 0.308(9) 1 d D U P B 2
H30C H 0.136033 0.669384 0.487110 0.101 Uiso 0.308(9) 1 calc R U P B 2
H30D H 0.163550 0.550207 0.486125 0.101 Uiso 0.308(9) 1 calc R U P B 2
N4A N 0.8734(9) 0.8513(7) 1.0218(6) 0.116(2) Uani 0.602(13) 1 d D 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
C1 C2 1.382(3) . ?
C1 N1 1.409(2) . ?
C1 Yb1 2.4663(19) . ?
C2 C3 1.425(3) . ?
C2 C9 1.500(3) . ?
C3 C4 1.394(3) . ?
C3 C8 1.416(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.392(3) . ?
C8 N1 1.374(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N2 1.489(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 N2 1.473(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.507(4) . ?
C11 N2 1.481(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 N3 1.478(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 N3 1.488(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 N3 1.476(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 C16 1.536(7) . ?
C15 N1 1.452(3) . ?
C15 C16A 1.534(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N4 1.456(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 N4 1.464(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 N4 1.488(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 Si1 1.835(2) . ?
C19 Yb1 2.440(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si1 1.879(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si1 1.872(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si1 1.874(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 Si2 1.840(3) . ?
C23 Yb1 2.361(2) . ?
N2 Yb1 2.6263(17) . ?
N3 Yb1 2.5019(18) . ?
O1 C27 1.469(5) . ?
O1 C30 1.444(5) . ?
O1 Yb1 2.3328(15) . ?
O1 C27A 1.460(7) . ?
O1 C30A 1.435(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.470(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.562(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.465(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
Si2 C24 1.911(8) . ?
Si2 C25 1.860(8) . ?
Si2 C26 1.872(8) . ?
Si2 C24A 1.897(8) . ?
Si2 C25A 1.895(7) . ?
Si2 C26A 1.884(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A N4A 1.436(7) . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C17A N4A 1.491(8) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C18A N4A 1.466(8) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.453(8) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C28A C29A 1.571(9) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.454(9) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?

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 N1 104.83(16) . . ?
C2 C1 Yb1 114.03(13) . . ?
N1 C1 Yb1 140.51(14) . . ?
C1 C2 C3 110.79(17) . . ?
C1 C2 C9 123.50(17) . . ?
C3 C2 C9 125.71(18) . . ?
C4 C3 C2 135.40(19) . . ?
C4 C3 C8 118.97(18) . . ?
C8 C3 C2 105.63(17) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.6(2) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 C3 120.92(19) . . ?
N1 C8 C3 107.42(16) . . ?
N1 C8 C7 131.65(19) . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
N2 C9 C2 110.91(16) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
N2 C11 C12 112.06(18) . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
N3 C12 C11 112.33(18) . . ?
N3 C12 H12A 109.1 . . ?
N3 C12 H12B 109.1 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H15A C15 H15B 107.9 . . ?
H15C C15 H15D 108.1 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
N1 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
N1 C15 H15C 109.6 . . ?
N1 C15 H15D 109.6 . . ?
N1 C15 C16 112.0(5) . . ?
N1 C15 C16A 110.3(3) . . ?
C16A C15 H15C 109.6 . . ?
C16A C15 H15D 109.6 . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
N4 C16 C15 106.7(8) . . ?
N4 C16 H16A 110.4 . . ?
N4 C16 H16B 110.4 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H19A C19 H19B 105.7 . . ?
Si1 C19 H19A 104.5 . . ?
Si1 C19 H19B 104.5 . . ?
Si1 C19 Yb1 130.93(12) . . ?
Yb1 C19 H19A 104.5 . . ?
Yb1 C19 H19B 104.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H23A C23 H23B 105.2 . . ?
Si2 C23 H23A 103.3 . . ?
Si2 C23 H23B 103.3 . . ?
Si2 C23 Yb1 135.49(15) . . ?
Yb1 C23 H23A 103.3 . . ?
Yb1 C23 H23B 103.3 . . ?
C1 N1 C15 124.85(18) . . ?
C8 N1 C1 111.32(16) . . ?
C8 N1 C15 123.68(17) . . ?
C9 N2 Yb1 106.73(12) . . ?
C10 N2 C9 108.08(17) . . ?
C10 N2 C11 109.60(18) . . ?
C10 N2 Yb1 117.81(14) . . ?
C11 N2 C9 109.61(17) . . ?
C11 N2 Yb1 104.79(12) . . ?
C12 N3 C13 110.7(2) . . ?
C12 N3 Yb1 108.36(13) . . ?
C13 N3 Yb1 109.46(14) . . ?
C14 N3 C12 108.6(2) . . ?
C14 N3 C13 107.7(2) . . ?
C14 N3 Yb1 112.00(16) . . ?
C27 O1 Yb1 120.1(2) . . ?
C30 O1 C27 108.1(3) . . ?
C30 O1 Yb1 131.7(2) . . ?
C27A O1 Yb1 125.6(4) . . ?
C30A O1 Yb1 125.3(5) . . ?
C30A O1 C27A 108.8(6) . . ?
O1 C27 H27A 110.5 . . ?
O1 C27 H27B 110.5 . . ?
O1 C27 C28 106.1(3) . . ?
H27A C27 H27B 108.7 . . ?
C28 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
C27 C28 H28A 111.4 . . ?
C27 C28 H28B 111.4 . . ?
C27 C28 C29 102.0(4) . . ?
H28A C28 H28B 109.2 . . ?
C29 C28 H28A 111.4 . . ?
C29 C28 H28B 111.4 . . ?
C28 C29 H29A 111.2 . . ?
C28 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
C30 C29 C28 102.8(4) . . ?
C30 C29 H29A 111.2 . . ?
C30 C29 H29B 111.2 . . ?
O1 C30 C29 108.0(4) . . ?
O1 C30 H30A 110.1 . . ?
O1 C30 H30B 110.1 . . ?
C29 C30 H30A 110.1 . . ?
C29 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
C19 Si1 C20 112.71(16) . . ?
C19 Si1 C21 111.47(17) . . ?
C19 Si1 C22 112.81(15) . . ?
C21 Si1 C20 105.6(2) . . ?
C21 Si1 C22 108.7(2) . . ?
C22 Si1 C20 105.1(2) . . ?
C23 Si2 C24 108.0(6) . . ?
C23 Si2 C25 113.4(7) . . ?
C23 Si2 C26 110.9(4) . . ?
C23 Si2 C24A 115.3(5) . . ?
C23 Si2 C25A 110.1(5) . . ?
C23 Si2 C26A 112.9(4) . . ?
C25 Si2 C24 105.8(6) . . ?
C25 Si2 C26 112.2(6) . . ?
C26 Si2 C24 106.0(6) . . ?
C25A Si2 C24A 104.9(6) . . ?
C26A Si2 C24A 107.9(6) . . ?
C26A Si2 C25A 104.9(5) . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 Yb1 N2 68.40(6) . . ?
C1 Yb1 N3 90.38(7) . . ?
C19 Yb1 C1 151.61(7) . . ?
C19 Yb1 N2 84.82(7) . . ?
C19 Yb1 N3 90.15(7) . . ?
C23 Yb1 C1 102.88(8) . . ?
C23 Yb1 C19 105.48(9) . . ?
C23 Yb1 N2 160.97(9) . . ?
C23 Yb1 N3 91.52(8) . . ?
N3 Yb1 N2 72.18(6) . . ?
O1 Yb1 C1 82.32(6) . . ?
O1 Yb1 C19 89.24(7) . . ?
O1 Yb1 C23 104.73(9) . . ?
O1 Yb1 N2 91.13(6) . . ?
O1 Yb1 N3 163.28(7) . . ?
C16 N4 C17 110.3(11) . . ?
C16 N4 C18 107.2(9) . . ?
C17 N4 C18 111.0(10) . . ?
C15 C16A H16C 107.9 . . ?
C15 C16A H16D 107.9 . . ?
H16C C16A H16D 107.2 . . ?
N4A C16A C15 117.5(6) . . ?
N4A C16A H16C 107.9 . . ?
N4A C16A H16D 107.9 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N4A C17A H17D 109.5 . . ?
N4A C17A H17E 109.5 . . ?
N4A C17A H17F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N4A C18A H18D 109.5 . . ?
N4A C18A H18E 109.5 . . ?
N4A C18A H18F 109.5 . . ?
Si2 C24A H24D 109.5 . . ?
Si2 C24A H24E 109.5 . . ?
Si2 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
Si2 C25A H25D 109.5 . . ?
Si2 C25A H25E 109.5 . . ?
Si2 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
Si2 C26A H26D 109.5 . . ?
Si2 C26A H26E 109.5 . . ?
Si2 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
O1 C27A H27C 110.2 . . ?
O1 C27A H27D 110.2 . . ?
H27C C27A H27D 108.5 . . ?
C28A C27A O1 107.7(6) . . ?
C28A C27A H27C 110.2 . . ?
C28A C27A H27D 110.2 . . ?
C27A C28A H28C 110.8 . . ?
C27A C28A H28D 110.8 . . ?
C27A C28A C29A 104.7(7) . . ?
H28C C28A H28D 108.9 . . ?
C29A C28A H28C 110.8 . . ?
C29A C28A H28D 110.8 . . ?
C28A C29A H29C 111.1 . . ?
C28A C29A H29D 111.1 . . ?
H29C C29A H29D 109.0 . . ?
C30A C29A C28A 103.5(8) . . ?
C30A C29A H29C 111.1 . . ?
C30A C29A H29D 111.1 . . ?
O1 C30A C29A 106.2(7) . . ?
O1 C30A H30C 110.5 . . ?
O1 C30A H30D 110.5 . . ?
C29A C30A H30C 110.5 . . ?
C29A C30A H30D 110.5 . . ?
H30C C30A H30D 108.7 . . ?
C16A N4A C17A 108.5(7) . . ?
C16A N4A C18A 109.9(8) . . ?
C18A N4A C17A 114.1(8) . . ?

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 -179.8(2) . . . . ?
C1 C2 C3 C8 0.1(2) . . . . ?
C1 C2 C9 N2 -26.8(3) . . . . ?
C2 C1 N1 C8 -0.7(2) . . . . ?
C2 C1 N1 C15 -176.3(2) . . . . ?
C2 C3 C4 C5 -178.4(2) . . . . ?
C2 C3 C8 C7 178.89(19) . . . . ?
C2 C3 C8 N1 -0.5(2) . . . . ?
C2 C9 N2 C10 169.4(2) . . . . ?
C2 C9 N2 C11 -71.2(2) . . . . ?
C2 C9 N2 Yb1 41.8(2) . . . . ?
C3 C2 C9 N2 153.87(19) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C3 C8 N1 C1 0.8(2) . . . . ?
C3 C8 N1 C15 176.51(19) . . . . ?
C4 C3 C8 C7 -1.2(3) . . . . ?
C4 C3 C8 N1 179.41(17) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 C6 C7 C8 0.7(3) . . . . ?
C6 C7 C8 C3 0.0(3) . . . . ?
C6 C7 C8 N1 179.2(2) . . . . ?
C7 C8 N1 C1 -178.6(2) . . . . ?
C7 C8 N1 C15 -2.8(4) . . . . ?
C8 C3 C4 C5 1.7(3) . . . . ?
C9 C2 C3 C4 -0.4(4) . . . . ?
C9 C2 C3 C8 179.5(2) . . . . ?
C11 C12 N3 C13 -73.6(2) . . . . ?
C11 C12 N3 C14 168.4(2) . . . . ?
C11 C12 N3 Yb1 46.5(2) . . . . ?
C12 C11 N2 C9 159.26(18) . . . . ?
C12 C11 N2 C10 -82.3(2) . . . . ?
C12 C11 N2 Yb1 45.04(19) . . . . ?
C15 C16 N4 C17 91.8(13) . . . . ?
C15 C16 N4 C18 -147.1(13) . . . . ?
C15 C16A N4A C17A -173.4(8) . . . . ?
C15 C16A N4A C18A 61.2(13) . . . . ?
C16 C15 N1 C1 107.7(8) . . . . ?
C16 C15 N1 C8 -67.4(8) . . . . ?
N1 C1 C2 C3 0.3(2) . . . . ?
N1 C1 C2 C9 -179.10(19) . . . . ?
N1 C15 C16 N4 -174.0(9) . . . . ?
N1 C15 C16A N4A 165.0(8) . . . . ?
N2 C11 C12 N3 -66.3(3) . . . . ?
O1 C27 C28 C29 -32.4(7) . . . . ?
O1 C27A C28A C29A 8.6(16) . . . . ?
C27 O1 C30 C29 5.6(7) . . . . ?
C27 C28 C29 C30 35.2(7) . . . . ?
C28 C29 C30 O1 -25.2(8) . . . . ?
C30 O1 C27 C28 17.9(6) . . . . ?
Yb1 C1 C2 C3 173.09(13) . . . . ?
Yb1 C1 C2 C9 -6.3(3) . . . . ?
Yb1 C1 N1 C8 -170.28(17) . . . . ?
Yb1 C1 N1 C15 14.0(3) . . . . ?
Yb1 C19 Si1 C20 -172.9(2) . . . . ?
Yb1 C19 Si1 C21 68.5(2) . . . . ?
Yb1 C19 Si1 C22 -54.1(2) . . . . ?
Yb1 C23 Si2 C24 37.7(7) . . . . ?
Yb1 C23 Si2 C25 154.6(7) . . . . ?
Yb1 C23 Si2 C26 -78.1(9) . . . . ?
Yb1 C23 Si2 C24A 18.8(7) . . . . ?
Yb1 C23 Si2 C25A 137.2(5) . . . . ?
Yb1 C23 Si2 C26A -105.9(8) . . . . ?
Yb1 O1 C27 C28 -162.9(4) . . . . ?
Yb1 O1 C30 C29 -173.4(4) . . . . ?
Yb1 O1 C27A C28A -175.2(8) . . . . ?
Yb1 O1 C30A C29A 159.1(9) . . . . ?
C16A C15 N1 C1 98.3(5) . . . . ?
C16A C15 N1 C8 -76.9(5) . . . . ?
C27A O1 C30A C29A -26.4(18) . . . . ?
C27A C28A C29A C30A -24.0(18) . . . . ?
C28A C29A C30A O1 30.4(18) . . . . ?
C30A O1 C27A C28A 10.3(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2e
_database_code_depnum_ccdc_archive 'CCDC 2375719'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2025-01-26 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C48 H94 B20 Dy2 N8 O2), 1(C7 H8)'
_chemical_formula_sum            'C31 H55 B10 Dy N4 O'
_chemical_formula_weight         770.39
_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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   19.6499(6)
_cell_length_b                   12.8542(6)
_cell_length_c                   14.7748(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3731.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7793
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.137
_cell_measurement_theta_min      2.757
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.750
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0820 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.7284.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1645
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            103582
_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         27.505
_diffrn_reflns_theta_min         2.100
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2844
_reflns_number_total             4471
_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       'Bruker D8 Venture diffractometer'
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         4471
_refine_ls_number_restraints     1014
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.1099
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+37.0144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2136
_refine_ls_wR_factor_ref         0.2349
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C9
 1.5 with sigma of 0.01
 N4-C16 = N4-C18 = N4-C17 = N2-C10 = N2-C11 = N2-C9 = N3-C12 = N3-C13 = N3-C14
 1.47 with sigma of 0.01
 C25-C31
 1.5 with sigma of 0.01
 C25A-C31A
 1.5 with sigma of 0.01
 N1-C15
 1.45 with sigma of 0.01
 C12-C11 = C15-C16 = C22-C21 = C23-C22 = C24-C23
 1.54 with sigma of 0.01
 C2-C1 = C3-C2 = N1-C8 = N1-C1
 1.4 with sigma of 0.01
 O1-C24 = O1-C21
 1.43 with sigma of 0.01
 C16-C18 = C16-C17 = C18-C17 = C9-C10 = C9-C11 = C10-C11 = C12-C13 = C12-C14 =
 C13-C14
 2.401 with sigma of 0.02
 C24-C22 = C21-C23
 2.515 with sigma of 0.02
 C21-C24
 2.336 with sigma of 0.02
 O1-C23 = O1-C22
 2.426 with sigma of 0.02
 C31-C30 \\sim C31-C26
 with sigma of 0.02
 B9-B10 \\sim B5-B10 \\sim B6-B10 \\sim B7-B10 \\sim B8-B10 \\sim B9-B8 \\sim
B5-B9 \\sim B5-B6 \\sim B7-B6 ~
 B8-B7 \\sim B8-B3 \\sim B9-B4 \\sim B5-B4 \\sim B9-B3 \\sim B8-B2 \\sim B7-B2
\\sim B7-B1 \\sim B6-B1 \\sim B2-B1
 \\sim B3-B2 \\sim B4-B3
 with sigma of 0.02
 C31A-C30A \\sim C31A-C26A
 with sigma of 0.02
 C20-B1 \\sim C20-B2 \\sim C20-B3 \\sim C20-B4 \\sim C19-B6 \\sim C19-B5 \\sim
C19-B4 \\sim C19-B1
 with sigma of 0.02
3. Restrained planarity
 C25, C31, C26, C30, C27, C29, C28
 with sigma of 0.01
 C1, C3, C2, C5, C4, C8, C6, N1, C7, C9, C15
 with sigma of 0.1
 C28A, C31A, C25A, C26A, C30A, C27A, C29A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C25) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C10) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(Dy1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C28A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C25A) \\sim Ueq,
Uanis(C26A) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C27A) \\sim Ueq,
Uanis(C29A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
5. Others
 Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C25A)=Sof(C26A)=Sof(H26A)=
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=
 Sof(H30A)=0.5*(1-FVAR(2))
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=0.5*FVAR(2)
 Fixed Sof: C4(0.5) H4(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5) C8(0.5)
 C2(0.5) O1(0.5) C19(0.5) B8(0.5) H8(0.5) C24(0.5) H24A(0.5) H24B(0.5) N2(0.5)
 C22(0.5) H22A(0.5) H22B(0.5) B3(0.5) H3(0.5) C11(0.5) H11A(0.5) H11B(0.5)
 B4(0.5) H4A(0.5) B10(0.5) H10(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
 B5(0.5) H5A(0.5) C21(0.5) H21A(0.5) H21B(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 H13C(0.5) B9(0.5) H9(0.5) C23(0.5) H23A(0.5) H23B(0.5) N3(0.5) C12(0.5)
 H12A(0.5) H12B(0.5) N4(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C16(0.5)
 H16A(0.5) H16B(0.5) N1(0.5) C9(0.5) H9A(0.5) H9B(0.5) C15(0.5) H15A(0.5)
 H15B(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C10(0.5) H10A(0.5) H10B(0.5)
 H10C(0.5) B2(0.5) H2(0.5) B1(0.5) H1(0.5) B6(0.5) H6A(0.5) B7(0.5) H7A(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C22(H22A,H22B), C11(H11A,H11B), C21(H21A,H21B), C23(H23A,
 H23B), C12(H12A,H12B), C16(H16A,H16B), C9(H9A,H9B), C15(H15A,H15B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A)
6.c Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C25(C26,C27,C28,C29,C30), C25A(C26A,C27A,C28A,C29A,C30A)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C10(H10A,H10B,H10C), C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F)
6.e Boron cage BH refined with riding coordinates:
 B8(H8), B3(H3), B4(H4A), B10(H10), B5(H5A), B9(H9), B2(H2), B1(H1), B6(H6A),
 B7(H7A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.43874(4) 0.750000 0.27565(4) 0.1127(6) Uani 1 2 d S TU P . .
C1 C 0.4857(6) 0.750000 0.4250(8) 0.070(3) Uani 1 2 d DS TU P A .
C3 C 0.4831(5) 0.750000 0.5782(6) 0.071(3) Uani 1 2 d DGS TU P . .
C4 C 0.4673(5) 0.7711(11) 0.6680(7) 0.086(4) Uani 0.5 1 d G U P A -1
H4 H 0.425112 0.799078 0.682904 0.104 Uiso 0.5 1 calc R U P A -1
C5 C 0.5146(6) 0.7503(16) 0.7356(5) 0.091(4) Uani 0.5 1 d G U P A -1
H5 H 0.504012 0.764370 0.795747 0.109 Uiso 0.5 1 calc R U P A -1
C6 C 0.5776(6) 0.7084(13) 0.7134(7) 0.087(5) Uani 0.5 1 d G U P A -1
H6 H 0.609230 0.694501 0.758605 0.104 Uiso 0.5 1 calc R U P A -1
C7 C 0.5934(5) 0.6873(11) 0.6235(8) 0.081(4) Uani 0.5 1 d G U P A -1
H7 H 0.635547 0.659338 0.608620 0.098 Uiso 0.5 1 calc R U P A -1
C8 C 0.5461(6) 0.7081(9) 0.5559(5) 0.073(4) Uani 0.5 1 d DG U P A -1
C2 C 0.4469(6) 0.7750(8) 0.4994(7) 0.068(3) Uani 0.5 1 d D U P A -1
C20 C 0.4293(7) 0.750000 0.1079(9) 0.092(4) Uani 1 2 d DS TU P B .
O1 O 0.5011(9) 0.8902(14) 0.2676(12) 0.104(5) Uani 0.5 1 d D U P B -1
C19 C 0.3503(7) 0.7669(16) 0.1565(10) 0.094(4) Uani 0.5 1 d D U P B -1
B8 B 0.3709(7) 0.763(2) -0.0620(10) 0.098(4) Uani 0.5 1 d D U P B -1
H8 H 0.377313 0.761286 -0.135934 0.117 Uiso 0.5 1 calc R U P B -1
C24 C 0.5233(13) 0.938(3) 0.1840(12) 0.112(6) Uani 0.5 1 d D U P B -1
H24A H 0.489787 0.987394 0.162578 0.134 Uiso 0.5 1 calc R U P B -1
H24B H 0.530282 0.885398 0.137674 0.134 Uiso 0.5 1 calc R U P B -1
N2 N 0.3531(8) 0.8055(12) 0.3815(10) 0.082(4) Uani 0.5 1 d D U P A -1
C22 C 0.5904(12) 1.006(3) 0.3119(15) 0.117(6) Uani 0.5 1 d D U P B -1
H22A H 0.628395 0.969182 0.339312 0.141 Uiso 0.5 1 calc R U P B -1
H22B H 0.592521 1.078456 0.329058 0.141 Uiso 0.5 1 calc R U P B -1
B3 B 0.4210(8) 0.6826(18) 0.0094(11) 0.095(4) Uani 0.5 1 d D U P B -1
H3 H 0.459764 0.629008 -0.017289 0.114 Uiso 0.5 1 calc R U P B -1
C11 C 0.3000(9) 0.7234(12) 0.3908(13) 0.087(5) Uani 0.5 1 d D U P A -1
H11A H 0.279776 0.710334 0.332018 0.104 Uiso 0.5 1 calc R U P A -1
H11B H 0.264368 0.748491 0.430675 0.104 Uiso 0.5 1 calc R U P A -1
B4 B 0.3711(8) 0.6523(16) 0.1059(14) 0.094(4) Uani 0.5 1 d D U P B -1
H4A H 0.378288 0.579564 0.143893 0.113 Uiso 0.5 1 calc R U P B -1
B10 B 0.2893(8) 0.7788(18) -0.0126(9) 0.098(4) Uani 0.5 1 d D U P B -1
H10 H 0.243034 0.788019 -0.053809 0.118 Uiso 0.5 1 calc R U P B -1
C14 C 0.4155(10) 0.4949(17) 0.4143(14) 0.084(6) Uani 0.5 1 d D U P A -1
H14A H 0.439133 0.448972 0.373767 0.125 Uiso 0.5 1 calc R U P A -1
H14B H 0.386512 0.455011 0.453346 0.125 Uiso 0.5 1 calc R U P A -1
H14C H 0.447996 0.532636 0.450063 0.125 Uiso 0.5 1 calc R U P A -1
B5 B 0.2891(8) 0.7090(16) 0.0919(11) 0.096(4) Uani 0.5 1 d D U P B -1
H5A H 0.242843 0.672555 0.119338 0.115 Uiso 0.5 1 calc R U P B -1
C21 C 0.5218(12) 0.957(2) 0.3411(12) 0.109(5) Uani 0.5 1 d D U P B -1
H21A H 0.527405 0.916587 0.396211 0.131 Uiso 0.5 1 calc R U P B -1
H21B H 0.488037 1.010354 0.351653 0.131 Uiso 0.5 1 calc R U P B -1
C13 C 0.3281(11) 0.5085(19) 0.3021(13) 0.089(7) Uani 0.5 1 d D U P A -1
H13A H 0.308720 0.553822 0.257432 0.133 Uiso 0.5 1 calc R U P A -1
H13B H 0.292426 0.478132 0.337758 0.133 Uiso 0.5 1 calc R U P A -1
H13C H 0.353426 0.454323 0.272586 0.133 Uiso 0.5 1 calc R U P A -1
B9 B 0.3325(8) 0.6576(19) -0.0032(13) 0.097(4) Uani 0.5 1 d D U P B -1
H9 H 0.313913 0.587588 -0.038124 0.116 Uiso 0.5 1 calc R U P B -1
C23 C 0.5912(12) 0.993(3) 0.2072(15) 0.116(6) Uani 0.5 1 d D U P B -1
H23A H 0.593677 1.060718 0.177812 0.139 Uiso 0.5 1 calc R U P B -1
H23B H 0.629842 0.951753 0.188043 0.139 Uiso 0.5 1 calc R U P B -1
N3 N 0.3741(8) 0.5687(14) 0.3616(10) 0.083(4) Uani 0.5 1 d D U P A -1
C12 C 0.3285(11) 0.6198(15) 0.4290(13) 0.087(5) Uani 0.5 1 d D U P A -1
H12A H 0.353787 0.633586 0.484149 0.105 Uiso 0.5 1 calc R U P A -1
H12B H 0.291150 0.573562 0.443779 0.105 Uiso 0.5 1 calc R U P A -1
N4 N 0.5545(8) 0.6212(14) 0.2615(10) 0.082(4) Uani 0.5 1 d D U P A -1
C17 C 0.5417(14) 0.5327(18) 0.2005(15) 0.103(8) Uani 0.5 1 d D U P A -1
H17A H 0.541302 0.469365 0.234914 0.155 Uiso 0.5 1 calc R U P A -1
H17B H 0.576945 0.529432 0.155667 0.155 Uiso 0.5 1 calc R U P A -1
H17C H 0.498445 0.541711 0.171292 0.155 Uiso 0.5 1 calc R U P A -1
C16 C 0.5854(12) 0.5813(17) 0.3451(10) 0.083(4) Uani 0.5 1 d D U P A -1
H16A H 0.626488 0.544077 0.328397 0.100 Uiso 0.5 1 calc R U P A -1
H16B H 0.554336 0.530722 0.370842 0.100 Uiso 0.5 1 calc R U P A -1
N1 N 0.5426(6) 0.6971(13) 0.4623(7) 0.074(3) Uani 0.5 1 d D U P A -1
C9 C 0.3812(7) 0.8265(15) 0.4728(11) 0.078(4) Uani 0.5 1 d D U P A -1
H9A H 0.347005 0.806566 0.516866 0.094 Uiso 0.5 1 calc R U P A -1
H9B H 0.387552 0.901073 0.478338 0.094 Uiso 0.5 1 calc R U P A -1
C15 C 0.6043(8) 0.6582(17) 0.4202(13) 0.080(4) Uani 0.5 1 d D U P A -1
H15A H 0.632399 0.623775 0.465154 0.096 Uiso 0.5 1 calc R U P A -1
H15B H 0.630119 0.715631 0.394970 0.096 Uiso 0.5 1 calc R U P A -1
C18 C 0.6006(12) 0.6962(16) 0.2194(14) 0.095(7) Uani 0.5 1 d D U P A -1
H18A H 0.588164 0.705653 0.157116 0.143 Uiso 0.5 1 calc R U P A -1
H18B H 0.646409 0.670707 0.222945 0.143 Uiso 0.5 1 calc R U P A -1
H18C H 0.597419 0.761561 0.250608 0.143 Uiso 0.5 1 calc R U P A -1
C10 C 0.3201(11) 0.9003(14) 0.3464(14) 0.079(6) Uani 0.5 1 d D U P A -1
H10A H 0.354212 0.950715 0.330968 0.119 Uiso 0.5 1 calc R U P A -1
H10B H 0.290504 0.928620 0.391876 0.119 Uiso 0.5 1 calc R U P A -1
H10C H 0.293982 0.883351 0.293460 0.119 Uiso 0.5 1 calc R U P A -1
B2 B 0.4329(8) 0.8193(18) 0.0094(11) 0.095(4) Uani 0.5 1 d D U P B -1
H2 H 0.479712 0.855570 -0.016657 0.115 Uiso 0.5 1 calc R U P B -1
B1 B 0.3894(8) 0.8684(14) 0.1049(14) 0.095(4) Uani 0.5 1 d D U P B -1
H1 H 0.408505 0.936154 0.142603 0.114 Uiso 0.5 1 calc R U P B -1
B6 B 0.3008(8) 0.8458(17) 0.0908(12) 0.097(4) Uani 0.5 1 d D U P B -1
H6A H 0.261920 0.899100 0.117541 0.116 Uiso 0.5 1 calc R U P B -1
B7 B 0.3516(8) 0.8794(19) -0.0041(14) 0.098(4) Uani 0.5 1 d D U P B -1
H7A H 0.345711 0.954269 -0.039255 0.117 Uiso 0.5 1 calc R U P B -1
C31 C 0.2195(15) 0.328(3) 0.201(2) 0.089(7) Uani 0.272(9) 1 d D U P C -1
H31A H 0.219478 0.303703 0.262271 0.134 Uiso 0.272(9) 1 calc R U P C -1
H31B H 0.174635 0.320891 0.175797 0.134 Uiso 0.272(9) 1 calc R U P C -1
H31C H 0.233223 0.399278 0.198946 0.134 Uiso 0.272(9) 1 calc R U P C -1
C25 C 0.2685(10) 0.2634(18) 0.1461(14) 0.086(4) Uani 0.272(9) 1 d DG U P C -1
C26 C 0.3190(13) 0.3111(18) 0.0950(17) 0.086(4) Uani 0.272(9) 1 d DG U P C -1
H26 H 0.322699 0.383213 0.094453 0.103 Uiso 0.272(9) 1 calc R U P C -1
C27 C 0.3641(11) 0.251(2) 0.0448(16) 0.085(5) Uani 0.272(9) 1 d G U P C -1
H27 H 0.397900 0.282900 0.010567 0.103 Uiso 0.272(9) 1 calc R U P C -1
C28 C 0.3586(13) 0.143(2) 0.0456(17) 0.086(5) Uani 0.272(9) 1 d G U P C -1
H28 H 0.388768 0.102963 0.011989 0.103 Uiso 0.272(9) 1 calc R U P C -1
C29 C 0.3081(16) 0.0955(17) 0.097(2) 0.085(5) Uani 0.272(9) 1 d G U P C -1
H29 H 0.304434 0.023338 0.097296 0.102 Uiso 0.272(9) 1 calc R U P C -1
C30 C 0.2630(13) 0.1556(19) 0.1470(18) 0.086(4) Uani 0.272(9) 1 d DG U P C -1
H30 H 0.229231 0.123649 0.181182 0.103 Uiso 0.272(9) 1 calc R U P C -1
C31A C 0.3688(16) 0.176(3) 0.006(2) 0.092(7) Uani 0.228(9) 1 d D U P C -2
H31D H 0.345357 0.169064 -0.050337 0.137 Uiso 0.228(9) 1 calc R U P C -2
H31E H 0.389834 0.111421 0.022078 0.137 Uiso 0.228(9) 1 calc R U P C -2
H31F H 0.403090 0.229195 0.000905 0.137 Uiso 0.228(9) 1 calc R U P C -2
C25A C 0.3191(11) 0.207(3) 0.0786(16) 0.086(4) Uani 0.228(9) 1 d DG U P C -2
C26A C 0.3052(18) 0.311(2) 0.095(2) 0.086(4) Uani 0.228(9) 1 d DG U P C -2
H26A H 0.326842 0.362074 0.060411 0.103 Uiso 0.228(9) 1 calc R U P C -2
C27A C 0.259(2) 0.339(3) 0.162(3) 0.087(5) Uani 0.228(9) 1 d G U P C -2
H27A H 0.249867 0.409068 0.172234 0.104 Uiso 0.228(9) 1 calc R U P C -2
C28A C 0.2268(13) 0.263(3) 0.2126(19) 0.085(5) Uani 0.228(9) 1 d G U P C -2
H28A H 0.195984 0.281740 0.257377 0.102 Uiso 0.228(9) 1 calc R U P C -2
C29A C 0.2407(18) 0.158(3) 0.197(2) 0.086(5) Uani 0.228(9) 1 d G U P C -2
H29A H 0.219074 0.107417 0.230698 0.104 Uiso 0.228(9) 1 calc R U P C -2
C30A C 0.2868(19) 0.130(2) 0.130(2) 0.085(4) Uani 0.228(9) 1 d DG U P C -2
H30A H 0.296049 0.060421 0.118874 0.102 Uiso 0.228(9) 1 calc R U P C -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 C1 2.392(12) . ?
Dy1 C20 2.485(13) . ?
Dy1 O1 2.183(15) . ?
Dy1 C19 2.483(13) . ?
Dy1 N2 2.405(15) . ?
Dy1 N3 2.942(18) . ?
Dy1 N4 2.820(17) . ?
C1 C2 1.377(9) . ?
C1 N1 1.420(9) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C3 C2 1.401(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 N1 1.392(9) . ?
C2 C9 1.502(10) . ?
C20 C19 1.72(2) . ?
C20 B3 1.702(15) . ?
C20 B4 1.699(16) . ?
C20 B2 1.708(15) . ?
C20 B1 1.713(16) . ?
O1 C24 1.445(10) . ?
O1 C21 1.440(10) . ?
C19 B4 1.703(16) . ?
C19 B5 1.707(15) . ?
C19 B1 1.695(16) . ?
C19 B6 1.708(16) . ?
B8 H8 1.1000 . ?
B8 B3 1.771(16) . ?
B8 B10 1.773(15) . ?
B8 B9 1.773(16) . ?
B8 B2 1.771(15) . ?
B8 B7 1.769(16) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.553(10) . ?
N2 C11 1.491(9) . ?
N2 C9 1.484(10) . ?
N2 C10 1.475(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.549(10) . ?
C22 C23 1.556(10) . ?
B3 H3 1.1000 . ?
B3 B4 1.774(15) . ?
B3 B9 1.778(15) . ?
B3 B2 1.773(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.551(10) . ?
B4 H4A 1.1000 . ?
B4 B5 1.780(15) . ?
B4 B9 1.782(16) . ?
B10 H10 1.1000 . ?
B10 B5 1.786(15) . ?
B10 B9 1.779(16) . ?
B10 B6 1.768(15) . ?
B10 B7 1.784(16) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 N3 1.473(10) . ?
B5 H5A 1.1000 . ?
B5 B9 1.771(16) . ?
B5 B6 1.772(16) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 N3 1.478(10) . ?
B9 H9 1.1000 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
N3 C12 1.493(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N4 C17 1.472(10) . ?
N4 C16 1.471(10) . ?
N4 C18 1.462(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.531(10) . ?
N1 C15 1.451(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
B2 H2 1.1000 . ?
B2 B1 1.766(15) . ?
B2 B7 1.786(16) . ?
B1 H1 1.1000 . ?
B1 B6 1.777(15) . ?
B1 B7 1.779(16) . ?
B6 H6A 1.1000 . ?
B6 B7 1.774(16) . ?
B7 H7A 1.1000 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C25 1.503(10) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C31A C25A 1.498(10) . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A H26A 0.9300 . ?
C26A C27A 1.3900 . ?
C27A H27A 0.9300 . ?
C27A C28A 1.3900 . ?
C28A H28A 0.9300 . ?
C28A C29A 1.3900 . ?
C29A H29A 0.9300 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9300 . ?

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
C1 Dy1 C20 161.6(4) . . ?
C1 Dy1 C19 157.5(5) . . ?
C1 Dy1 N2 70.8(4) . . ?
C1 Dy1 N3 76.6(3) . . ?
C1 Dy1 N4 76.0(4) . . ?
C20 Dy1 N3 113.4(3) . . ?
C20 Dy1 N4 89.2(4) . . ?
O1 Dy1 C1 80.4(5) . . ?
O1 Dy1 C20 89.3(5) . . ?
O1 Dy1 C19 106.4(7) . . ?
O1 Dy1 N2 100.6(6) . . ?
O1 Dy1 N3 156.9(6) . . ?
O1 Dy1 N4 91.6(7) . . ?
C19 Dy1 C20 40.6(5) . . ?
C19 Dy1 N3 94.2(5) . . ?
C19 Dy1 N4 124.3(5) . . ?
N2 Dy1 C20 126.6(5) . . ?
N2 Dy1 C19 86.8(5) . . ?
N2 Dy1 N3 69.7(5) . . ?
N2 Dy1 N4 141.9(5) . . ?
N4 Dy1 N3 85.1(5) . . ?
C2 C1 Dy1 121.5(7) . . ?
C2 C1 N1 103.8(10) . . ?
N1 C1 Dy1 131.5(7) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 129.4(9) . . ?
C8 C3 C2 110.2(9) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 N1 103.4(8) . . ?
C7 C8 C3 120.0 . . ?
C7 C8 N1 136.6(8) . . ?
C1 C2 C3 109.1(10) . . ?
C1 C2 C9 111.8(10) . . ?
C3 C2 C9 139.0(12) . . ?
C19 C20 Dy1 69.6(6) . . ?
B3 C20 Dy1 149.3(9) . . ?
B3 C20 C19 109.5(9) . . ?
B3 C20 B2 62.7(7) . . ?
B3 C20 B1 112.7(10) . . ?
B4 C20 Dy1 93.9(9) . . ?
B4 C20 C19 59.7(7) . . ?
B4 C20 B3 62.9(7) . . ?
B4 C20 B2 113.5(10) . . ?
B4 C20 B1 110.4(11) . . ?
B2 C20 Dy1 147.8(8) . . ?
B2 C20 C19 109.1(9) . . ?
B2 C20 B1 62.2(7) . . ?
B1 C20 Dy1 93.5(8) . . ?
B1 C20 C19 59.1(7) . . ?
C24 O1 Dy1 124.4(13) . . ?
C21 O1 Dy1 127.4(12) . . ?
C21 O1 C24 108.0(11) . . ?
C20 C19 Dy1 69.8(6) . . ?
B4 C19 Dy1 93.9(9) . . ?
B4 C19 C20 59.4(7) . . ?
B4 C19 B5 63.0(7) . . ?
B4 C19 B6 113.6(11) . . ?
B5 C19 Dy1 148.4(10) . . ?
B5 C19 C20 110.2(9) . . ?
B5 C19 B6 62.5(7) . . ?
B1 C19 Dy1 94.0(9) . . ?
B1 C19 C20 60.1(7) . . ?
B1 C19 B4 111.1(12) . . ?
B1 C19 B5 113.7(11) . . ?
B1 C19 B6 62.9(7) . . ?
B6 C19 Dy1 148.6(10) . . ?
B6 C19 C20 110.5(9) . . ?
B3 B8 H8 121.2 . . ?
B3 B8 B10 109.1(9) . . ?
B3 B8 B9 60.2(6) . . ?
B10 B8 H8 120.9 . . ?
B9 B8 H8 121.6 . . ?
B9 B8 B10 60.2(6) . . ?
B2 B8 H8 121.2 . . ?
B2 B8 B3 60.1(6) . . ?
B2 B8 B10 109.2(9) . . ?
B2 B8 B9 108.4(9) . . ?
B7 B8 H8 121.1 . . ?
B7 B8 B3 108.9(9) . . ?
B7 B8 B10 60.5(6) . . ?
B7 B8 B9 108.5(9) . . ?
B7 B8 B2 60.6(6) . . ?
O1 C24 H24A 110.7 . . ?
O1 C24 H24B 110.7 . . ?
O1 C24 C23 105.4(10) . . ?
H24A C24 H24B 108.8 . . ?
C23 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
C11 N2 Dy1 109.9(11) . . ?
C9 N2 Dy1 112.6(10) . . ?
C9 N2 C11 107.8(12) . . ?
C10 N2 Dy1 108.9(12) . . ?
C10 N2 C11 108.0(11) . . ?
C10 N2 C9 109.5(12) . . ?
H22A C22 H22B 108.9 . . ?
C21 C22 H22A 110.9 . . ?
C21 C22 H22B 110.9 . . ?
C21 C22 C23 104.1(9) . . ?
C23 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
C20 B3 B8 105.5(9) . . ?
C20 B3 H3 124.0 . . ?
C20 B3 B4 58.5(6) . . ?
C20 B3 B9 105.9(9) . . ?
C20 B3 B2 58.8(7) . . ?
B8 B3 H3 122.4 . . ?
B8 B3 B4 107.4(9) . . ?
B8 B3 B9 59.9(6) . . ?
B8 B3 B2 59.9(6) . . ?
B4 B3 H3 122.2 . . ?
B4 B3 B9 60.2(6) . . ?
B9 B3 H3 121.8 . . ?
B2 B3 H3 121.9 . . ?
B2 B3 B4 106.9(10) . . ?
B2 B3 B9 108.0(10) . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
N2 C11 C12 112.8(16) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C20 B4 C19 60.9(10) . . ?
C20 B4 B3 58.7(6) . . ?
C20 B4 H4A 122.2 . . ?
C20 B4 B5 108.0(11) . . ?
C20 B4 B9 105.9(9) . . ?
C19 B4 B3 107.2(11) . . ?
C19 B4 H4A 122.8 . . ?
C19 B4 B5 58.6(6) . . ?
C19 B4 B9 105.2(10) . . ?
B3 B4 H4A 121.7 . . ?
B3 B4 B5 108.5(9) . . ?
B3 B4 B9 60.0(6) . . ?
B5 B4 H4A 121.6 . . ?
B5 B4 B9 59.6(6) . . ?
B9 B4 H4A 123.3 . . ?
B8 B10 H10 122.2 . . ?
B8 B10 B5 107.4(9) . . ?
B8 B10 B9 59.9(6) . . ?
B8 B10 B7 59.6(6) . . ?
B5 B10 H10 122.0 . . ?
B9 B10 H10 122.1 . . ?
B9 B10 B5 59.6(6) . . ?
B9 B10 B7 107.5(9) . . ?
B6 B10 B8 107.3(9) . . ?
B6 B10 H10 122.1 . . ?
B6 B10 B5 59.8(6) . . ?
B6 B10 B9 107.3(9) . . ?
B6 B10 B7 59.9(6) . . ?
B7 B10 H10 121.9 . . ?
B7 B10 B5 107.7(9) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
C19 B5 B4 58.4(6) . . ?
C19 B5 B10 105.3(9) . . ?
C19 B5 H5A 124.2 . . ?
C19 B5 B9 105.5(9) . . ?
C19 B5 B6 58.8(6) . . ?
B4 B5 B10 107.7(9) . . ?
B4 B5 H5A 122.0 . . ?
B10 B5 H5A 122.3 . . ?
B9 B5 B4 60.2(6) . . ?
B9 B5 B10 60.0(6) . . ?
B9 B5 H5A 122.1 . . ?
B9 B5 B6 107.5(10) . . ?
B6 B5 B4 106.8(10) . . ?
B6 B5 B10 59.6(6) . . ?
B6 B5 H5A 122.2 . . ?
O1 C21 C22 106.1(10) . . ?
O1 C21 H21A 110.5 . . ?
O1 C21 H21B 110.5 . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
B8 B9 B3 59.8(6) . . ?
B8 B9 B4 106.9(9) . . ?
B8 B9 B10 59.9(6) . . ?
B8 B9 H9 122.3 . . ?
B3 B9 B4 59.8(6) . . ?
B3 B9 B10 108.5(9) . . ?
B3 B9 H9 121.4 . . ?
B4 B9 H9 122.3 . . ?
B10 B9 B4 107.9(10) . . ?
B10 B9 H9 121.4 . . ?
B5 B9 B8 108.0(9) . . ?
B5 B9 B3 108.7(9) . . ?
B5 B9 B4 60.1(6) . . ?
B5 B9 B10 60.4(6) . . ?
B5 B9 H9 121.2 . . ?
C24 C23 C22 104.9(9) . . ?
C24 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
C22 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
C14 N3 Dy1 120.0(12) . . ?
C14 N3 C13 108.3(13) . . ?
C14 N3 C12 105.2(12) . . ?
C13 N3 Dy1 115.0(12) . . ?
C13 N3 C12 105.1(12) . . ?
C12 N3 Dy1 101.4(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
N3 C12 C11 110.6(16) . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C17 N4 Dy1 111.2(14) . . ?
C16 N4 Dy1 118.4(12) . . ?
C16 N4 C17 108.4(12) . . ?
C18 N4 Dy1 98.3(12) . . ?
C18 N4 C17 110.8(13) . . ?
C18 N4 C16 109.3(12) . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C16 H16A 107.6 . . ?
N4 C16 H16B 107.6 . . ?
N4 C16 C15 119.0(17) . . ?
H16A C16 H16B 107.0 . . ?
C15 C16 H16A 107.6 . . ?
C15 C16 H16B 107.6 . . ?
C1 N1 C15 131.0(13) . . ?
C8 N1 C1 112.0(11) . . ?
C8 N1 C15 114.8(12) . . ?
C2 C9 H9A 107.7 . . ?
C2 C9 H9B 107.7 . . ?
N2 C9 C2 118.5(13) . . ?
N2 C9 H9A 107.7 . . ?
N2 C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
N1 C15 C16 109.3(16) . . ?
N1 C15 H15A 109.8 . . ?
N1 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 B2 B8 105.3(9) . . ?
C20 B2 B3 58.5(6) . . ?
C20 B2 H2 123.7 . . ?
C20 B2 B1 59.1(6) . . ?
C20 B2 B7 106.5(9) . . ?
B8 B2 B3 60.0(6) . . ?
B8 B2 H2 122.8 . . ?
B8 B2 B7 59.6(6) . . ?
B3 B2 H2 122.0 . . ?
B3 B2 B7 108.0(10) . . ?
B1 B2 B8 106.8(9) . . ?
B1 B2 B3 106.9(10) . . ?
B1 B2 H2 122.3 . . ?
B1 B2 B7 60.1(6) . . ?
B7 B2 H2 121.7 . . ?
C20 B1 B2 58.8(6) . . ?
C20 B1 H1 122.2 . . ?
C20 B1 B6 107.8(11) . . ?
C20 B1 B7 106.6(9) . . ?
C19 B1 C20 60.8(10) . . ?
C19 B1 B2 107.7(11) . . ?
C19 B1 H1 122.4 . . ?
C19 B1 B6 58.9(6) . . ?
C19 B1 B7 106.2(9) . . ?
B2 B1 H1 121.4 . . ?
B2 B1 B6 108.8(9) . . ?
B2 B1 B7 60.5(6) . . ?
B6 B1 H1 121.6 . . ?
B6 B1 B7 59.9(6) . . ?
B7 B1 H1 122.6 . . ?
C19 B6 B10 106.0(10) . . ?
C19 B6 B5 58.7(6) . . ?
C19 B6 B1 58.2(6) . . ?
C19 B6 H6A 124.1 . . ?
C19 B6 B7 105.9(10) . . ?
B10 B6 B5 60.6(6) . . ?
B10 B6 B1 107.8(9) . . ?
B10 B6 H6A 121.7 . . ?
B10 B6 B7 60.5(6) . . ?
B5 B6 B1 106.8(10) . . ?
B5 B6 H6A 121.6 . . ?
B5 B6 B7 108.8(10) . . ?
B1 B6 H6A 122.4 . . ?
B7 B6 B1 60.1(6) . . ?
B7 B6 H6A 121.5 . . ?
B8 B7 B10 59.9(6) . . ?
B8 B7 B2 59.7(6) . . ?
B8 B7 B1 106.3(10) . . ?
B8 B7 B6 107.2(9) . . ?
B8 B7 H7A 122.5 . . ?
B10 B7 B2 108.0(9) . . ?
B10 B7 H7A 121.9 . . ?
B2 B7 H7A 121.6 . . ?
B1 B7 B10 107.0(10) . . ?
B1 B7 B2 59.4(6) . . ?
B1 B7 H7A 122.7 . . ?
B6 B7 B10 59.6(6) . . ?
B6 B7 B2 108.0(9) . . ?
B6 B7 B1 60.0(6) . . ?
B6 B7 H7A 121.8 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
C26 C25 C31 120.4(8) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 C31 119.6(8) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C25A C31A H31D 109.5 . . ?
C25A C31A H31E 109.5 . . ?
C25A C31A H31F 109.5 . . ?
C26A C25A C31A 119.9(8) . . ?
C26A C25A C30A 120.0 . . ?
C30A C25A C31A 120.1(8) . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A H30A 120.0 . . ?

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
Dy1 C1 C2 C3 169.0(4) . . . . ?
Dy1 C1 C2 C9 -14.6(11) . . . . ?
Dy1 C1 N1 C8 -171.4(8) . . . . ?
Dy1 C1 N1 C15 26(3) . . . . ?
Dy1 C20 C19 B4 -107.6(10) . . . . ?
Dy1 C20 C19 B5 -146.3(11) . . . . ?
Dy1 C20 C19 B1 107.3(10) . . . . ?
Dy1 C20 C19 B6 146.5(11) . . . . ?
Dy1 C20 B3 B8 145.6(15) . . . . ?
Dy1 C20 B3 B4 44.4(16) . . . . ?
Dy1 C20 B3 B9 83.1(19) . . . . ?
Dy1 C20 B3 B2 -175.3(18) . . . . ?
Dy1 C20 B4 C19 63.6(7) . . . . ?
Dy1 C20 B4 B3 -159.0(9) . . . . ?
Dy1 C20 B4 B5 99.8(8) . . . . ?
Dy1 C20 B4 B9 162.4(8) . . . . ?
Dy1 C20 B2 B8 -145.4(14) . . . . ?
Dy1 C20 B2 B3 175.5(18) . . . . ?
Dy1 C20 B2 B1 -44.7(15) . . . . ?
Dy1 C20 B2 B7 -83.2(18) . . . . ?
Dy1 C20 B1 C19 -63.7(8) . . . . ?
Dy1 C20 B1 B2 158.0(8) . . . . ?
Dy1 C20 B1 B6 -100.4(8) . . . . ?
Dy1 C20 B1 B7 -163.4(8) . . . . ?
Dy1 O1 C24 C23 -151.8(19) . . . . ?
Dy1 O1 C21 C22 151.5(19) . . . . ?
Dy1 C19 B4 C20 -63.7(7) . . . . ?
Dy1 C19 B4 B3 -101.0(8) . . . . ?
Dy1 C19 B4 B5 157.5(9) . . . . ?
Dy1 C19 B4 B9 -163.7(8) . . . . ?
Dy1 C19 B5 B4 -46.9(17) . . . . ?
Dy1 C19 B5 B10 -148.5(16) . . . . ?
Dy1 C19 B5 B9 -86(2) . . . . ?
Dy1 C19 B5 B6 173(2) . . . . ?
Dy1 C19 B1 C20 63.9(8) . . . . ?
Dy1 C19 B1 B2 100.6(9) . . . . ?
Dy1 C19 B1 B6 -157.7(10) . . . . ?
Dy1 C19 B1 B7 164.1(8) . . . . ?
Dy1 C19 B6 B10 147.9(16) . . . . ?
Dy1 C19 B6 B5 -173(2) . . . . ?
Dy1 C19 B6 B1 46.6(17) . . . . ?
Dy1 C19 B6 B7 84.7(19) . . . . ?
Dy1 N2 C11 C12 62.3(16) . . . . ?
Dy1 N2 C9 C2 -23.2(17) . . . . ?
Dy1 N3 C12 C11 35.1(16) . . . . ?
Dy1 N4 C16 C15 -53(2) . . . . ?
C1 C2 C9 N2 25.0(17) . . . . ?
C1 N1 C15 C16 -58(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C8 N1 C1 12.0(15) . . . . ?
C3 C8 N1 C15 177.5(14) . . . . ?
C3 C2 C9 N2 -160.2(12) . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C3 C8 N1 179.3(13) . . . . ?
C4 C3 C2 C1 172.7(9) . . . . ?
C4 C3 C2 C9 -2.2(18) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C6 C7 C8 N1 -179.0(18) . . . . ?
C7 C8 N1 C1 -168.8(7) . . . . ?
C7 C8 N1 C15 -3(2) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C8 C3 C2 C1 -0.1(8) . . . . ?
C8 C3 C2 C9 -174.9(15) . . . . ?
C8 N1 C15 C16 140.3(17) . . . . ?
C2 C1 N1 C8 -12.2(15) . . . . ?
C2 C1 N1 C15 -174.6(18) . . . . ?
C2 C3 C4 C5 -172.1(7) . . . . ?
C2 C3 C8 C7 173.5(6) . . . . ?
C2 C3 C8 N1 -7.2(12) . . . . ?
C20 C19 B4 B3 -37.3(7) . . . . ?
C20 C19 B4 B5 -138.8(9) . . . . ?
C20 C19 B4 B9 -100.0(9) . . . . ?
C20 C19 B5 B4 37.2(8) . . . . ?
C20 C19 B5 B10 -64.5(10) . . . . ?
C20 C19 B5 B9 -2.0(11) . . . . ?
C20 C19 B5 B6 -103.3(10) . . . . ?
C20 C19 B1 B2 36.6(7) . . . . ?
C20 C19 B1 B6 138.4(9) . . . . ?
C20 C19 B1 B7 100.2(9) . . . . ?
C20 C19 B6 B10 63.4(10) . . . . ?
C20 C19 B6 B5 102.8(10) . . . . ?
C20 C19 B6 B1 -38.0(8) . . . . ?
C20 C19 B6 B7 0.2(11) . . . . ?
C20 B3 B4 C19 38.3(9) . . . . ?
C20 B3 B4 B5 100.2(11) . . . . ?
C20 B3 B4 B9 136.2(11) . . . . ?
C20 B3 B9 B8 98.9(10) . . . . ?
C20 B3 B9 B4 -37.8(8) . . . . ?
C20 B3 B9 B10 62.6(10) . . . . ?
C20 B3 B9 B5 -1.5(11) . . . . ?
C20 B3 B2 B8 -135.3(9) . . . . ?
C20 B3 B2 B1 -35.3(8) . . . . ?
C20 B3 B2 B7 -98.6(10) . . . . ?
C20 B4 B5 C19 -37.2(9) . . . . ?
C20 B4 B5 B10 60.2(11) . . . . ?
C20 B4 B5 B9 98.3(10) . . . . ?
C20 B4 B5 B6 -2.5(12) . . . . ?
C20 B4 B9 B8 -0.3(12) . . . . ?
C20 B4 B9 B3 37.9(8) . . . . ?
C20 B4 B9 B10 -63.4(11) . . . . ?
C20 B4 B9 B5 -101.8(11) . . . . ?
C20 B2 B1 C19 -37.5(9) . . . . ?
C20 B2 B1 B6 -99.8(11) . . . . ?
C20 B2 B1 B7 -136.5(10) . . . . ?
C20 B2 B7 B8 -98.4(9) . . . . ?
C20 B2 B7 B10 -61.6(10) . . . . ?
C20 B2 B7 B1 38.0(8) . . . . ?
C20 B2 B7 B6 1.4(11) . . . . ?
C20 B1 B6 C19 37.5(9) . . . . ?
C20 B1 B6 B10 -60.6(11) . . . . ?
C20 B1 B6 B5 3.2(11) . . . . ?
C20 B1 B6 B7 -99.2(10) . . . . ?
C20 B1 B7 B8 0.5(11) . . . . ?
C20 B1 B7 B10 63.3(11) . . . . ?
C20 B1 B7 B2 -37.9(8) . . . . ?
C20 B1 B7 B6 101.3(11) . . . . ?
O1 C24 C23 C22 -19(3) . . . . ?
C19 C20 B3 B8 62.8(10) . . . . ?
C19 C20 B3 B4 -38.3(8) . . . . ?
C19 C20 B3 B9 0.3(11) . . . . ?
C19 C20 B3 B2 102.0(10) . . . . ?
C19 C20 B4 B3 137.4(9) . . . . ?
C19 C20 B4 B5 36.2(8) . . . . ?
C19 C20 B4 B9 98.8(10) . . . . ?
C19 C20 B2 B8 -63.6(10) . . . . ?
C19 C20 B2 B3 -102.7(9) . . . . ?
C19 C20 B2 B1 37.1(8) . . . . ?
C19 C20 B2 B7 -1.3(11) . . . . ?
C19 C20 B1 B2 -138.3(9) . . . . ?
C19 C20 B1 B6 -36.7(8) . . . . ?
C19 C20 B1 B7 -99.6(9) . . . . ?
C19 B4 B5 B10 97.4(10) . . . . ?
C19 B4 B5 B9 135.5(11) . . . . ?
C19 B4 B5 B6 34.7(9) . . . . ?
C19 B4 B9 B8 63.1(11) . . . . ?
C19 B4 B9 B3 101.4(11) . . . . ?
C19 B4 B9 B10 0.1(11) . . . . ?
C19 B4 B9 B5 -38.3(8) . . . . ?
C19 B5 B9 B8 -61.3(10) . . . . ?
C19 B5 B9 B3 2.1(11) . . . . ?
C19 B5 B9 B4 38.3(8) . . . . ?
C19 B5 B9 B10 -98.9(9) . . . . ?
C19 B5 B6 B10 135.5(10) . . . . ?
C19 B5 B6 B1 34.1(9) . . . . ?
C19 B5 B6 B7 97.6(10) . . . . ?
C19 B1 B6 B10 -98.1(10) . . . . ?
C19 B1 B6 B5 -34.3(9) . . . . ?
C19 B1 B6 B7 -136.7(11) . . . . ?
C19 B1 B7 B8 -63.1(11) . . . . ?
C19 B1 B7 B10 -0.3(12) . . . . ?
C19 B1 B7 B2 -101.5(12) . . . . ?
C19 B1 B7 B6 37.7(9) . . . . ?
C19 B6 B7 B8 62.0(10) . . . . ?
C19 B6 B7 B10 99.7(9) . . . . ?
C19 B6 B7 B2 -1.0(11) . . . . ?
C19 B6 B7 B1 -37.3(9) . . . . ?
B8 B3 B4 C20 -97.8(10) . . . . ?
B8 B3 B4 C19 -59.5(11) . . . . ?
B8 B3 B4 B5 2.4(12) . . . . ?
B8 B3 B4 B9 38.4(8) . . . . ?
B8 B3 B9 B4 -136.8(10) . . . . ?
B8 B3 B9 B10 -36.3(8) . . . . ?
B8 B3 B9 B5 -100.5(10) . . . . ?
B8 B3 B2 C20 135.3(9) . . . . ?
B8 B3 B2 B1 100.0(9) . . . . ?
B8 B3 B2 B7 36.7(8) . . . . ?
B8 B10 B5 C19 61.9(10) . . . . ?
B8 B10 B5 B4 0.8(11) . . . . ?
B8 B10 B5 B9 -37.5(8) . . . . ?
B8 B10 B5 B6 100.3(9) . . . . ?
B8 B10 B9 B3 36.3(8) . . . . ?
B8 B10 B9 B4 99.6(9) . . . . ?
B8 B10 B9 B5 137.8(9) . . . . ?
B8 B10 B6 C19 -61.9(10) . . . . ?
B8 B10 B6 B5 -100.4(9) . . . . ?
B8 B10 B6 B1 -0.8(11) . . . . ?
B8 B10 B6 B7 37.6(8) . . . . ?
B8 B10 B7 B2 -36.7(8) . . . . ?
B8 B10 B7 B1 -99.3(9) . . . . ?
B8 B10 B7 B6 -137.5(9) . . . . ?
B8 B2 B1 C20 98.0(10) . . . . ?
B8 B2 B1 C19 60.5(11) . . . . ?
B8 B2 B1 B6 -1.8(12) . . . . ?
B8 B2 B1 B7 -38.5(8) . . . . ?
B8 B2 B7 B10 36.8(8) . . . . ?
B8 B2 B7 B1 136.3(10) . . . . ?
B8 B2 B7 B6 99.8(9) . . . . ?
C24 O1 C21 C22 -34(3) . . . . ?
N2 C11 C12 N3 -69.2(19) . . . . ?
B3 C20 C19 Dy1 147.3(9) . . . . ?
B3 C20 C19 B4 39.8(8) . . . . ?
B3 C20 C19 B5 1.1(11) . . . . ?
B3 C20 C19 B1 -105.4(11) . . . . ?
B3 C20 C19 B6 -66.2(11) . . . . ?
B3 C20 B4 C19 -137.4(9) . . . . ?
B3 C20 B4 B5 -101.1(9) . . . . ?
B3 C20 B4 B9 -38.5(8) . . . . ?
B3 C20 B2 B8 39.1(8) . . . . ?
B3 C20 B2 B1 139.8(10) . . . . ?
B3 C20 B2 B7 101.4(10) . . . . ?
B3 C20 B1 C19 99.9(10) . . . . ?
B3 C20 B1 B2 -38.4(9) . . . . ?
B3 C20 B1 B6 63.2(11) . . . . ?
B3 C20 B1 B7 0.3(13) . . . . ?
B3 B8 B10 B5 0.7(11) . . . . ?
B3 B8 B10 B9 -36.6(8) . . . . ?
B3 B8 B10 B6 63.7(10) . . . . ?
B3 B8 B10 B7 101.4(9) . . . . ?
B3 B8 B9 B4 38.2(8) . . . . ?
B3 B8 B9 B10 139.5(9) . . . . ?
B3 B8 B9 B5 101.6(9) . . . . ?
B3 B8 B2 C20 -38.4(8) . . . . ?
B3 B8 B2 B1 -100.1(10) . . . . ?
B3 B8 B2 B7 -138.8(10) . . . . ?
B3 B8 B7 B10 -101.7(9) . . . . ?
B3 B8 B7 B2 37.1(8) . . . . ?
B3 B8 B7 B1 -1.1(11) . . . . ?
B3 B8 B7 B6 -64.1(10) . . . . ?
B3 B4 B5 C19 -99.3(12) . . . . ?
B3 B4 B5 B10 -1.9(12) . . . . ?
B3 B4 B5 B9 36.2(9) . . . . ?
B3 B4 B5 B6 -64.6(11) . . . . ?
B3 B4 B9 B8 -38.3(8) . . . . ?
B3 B4 B9 B10 -101.3(10) . . . . ?
B3 B4 B9 B5 -139.7(10) . . . . ?
B3 B2 B1 C20 35.1(8) . . . . ?
B3 B2 B1 C19 -2.5(11) . . . . ?
B3 B2 B1 B6 -64.8(11) . . . . ?
B3 B2 B1 B7 -101.4(10) . . . . ?
B3 B2 B7 B8 -36.8(8) . . . . ?
B3 B2 B7 B10 0.0(11) . . . . ?
B3 B2 B7 B1 99.5(11) . . . . ?
B3 B2 B7 B6 63.0(10) . . . . ?
C11 N2 C9 C2 98.2(17) . . . . ?
B4 C20 C19 Dy1 107.6(10) . . . . ?
B4 C20 C19 B5 -38.7(8) . . . . ?
B4 C20 C19 B1 -145.1(11) . . . . ?
B4 C20 C19 B6 -106.0(11) . . . . ?
B4 C20 B3 B8 101.1(9) . . . . ?
B4 C20 B3 B9 38.6(8) . . . . ?
B4 C20 B3 B2 140.3(11) . . . . ?
B4 C20 B2 B8 0.8(12) . . . . ?
B4 C20 B2 B3 -38.3(9) . . . . ?
B4 C20 B2 B1 101.5(12) . . . . ?
B4 C20 B2 B7 63.1(12) . . . . ?
B4 C20 B1 C19 31.7(10) . . . . ?
B4 C20 B1 B2 -106.6(11) . . . . ?
B4 C20 B1 B6 -4.9(12) . . . . ?
B4 C20 B1 B7 -67.9(12) . . . . ?
B4 C19 B5 B10 -101.6(9) . . . . ?
B4 C19 B5 B9 -39.1(8) . . . . ?
B4 C19 B5 B6 -140.4(11) . . . . ?
B4 C19 B1 C20 -31.8(10) . . . . ?
B4 C19 B1 B2 4.8(12) . . . . ?
B4 C19 B1 B6 106.5(12) . . . . ?
B4 C19 B1 B7 68.4(12) . . . . ?
B4 C19 B6 B10 -1.2(12) . . . . ?
B4 C19 B6 B5 38.2(9) . . . . ?
B4 C19 B6 B1 -102.6(13) . . . . ?
B4 C19 B6 B7 -64.4(12) . . . . ?
B4 B3 B9 B8 136.8(10) . . . . ?
B4 B3 B9 B10 100.4(10) . . . . ?
B4 B3 B9 B5 36.3(9) . . . . ?
B4 B3 B2 C20 34.7(8) . . . . ?
B4 B3 B2 B8 -100.6(9) . . . . ?
B4 B3 B2 B1 -0.6(11) . . . . ?
B4 B3 B2 B7 -63.9(10) . . . . ?
B4 B5 B9 B8 -99.6(10) . . . . ?
B4 B5 B9 B3 -36.1(9) . . . . ?
B4 B5 B9 B10 -137.2(10) . . . . ?
B4 B5 B6 C19 -34.5(9) . . . . ?
B4 B5 B6 B10 101.0(9) . . . . ?
B4 B5 B6 B1 -0.4(11) . . . . ?
B4 B5 B6 B7 63.0(10) . . . . ?
B10 B8 B3 C20 -63.1(10) . . . . ?
B10 B8 B3 B4 -1.9(11) . . . . ?
B10 B8 B3 B9 36.6(8) . . . . ?
B10 B8 B3 B2 -101.7(10) . . . . ?
B10 B8 B9 B3 -139.5(9) . . . . ?
B10 B8 B9 B4 -101.3(9) . . . . ?
B10 B8 B9 B5 -37.9(7) . . . . ?
B10 B8 B2 C20 63.0(10) . . . . ?
B10 B8 B2 B3 101.4(10) . . . . ?
B10 B8 B2 B1 1.3(11) . . . . ?
B10 B8 B2 B7 -37.4(8) . . . . ?
B10 B8 B7 B2 138.8(9) . . . . ?
B10 B8 B7 B1 100.5(9) . . . . ?
B10 B8 B7 B6 37.6(7) . . . . ?
B10 B5 B9 B8 37.7(7) . . . . ?
B10 B5 B9 B3 101.1(10) . . . . ?
B10 B5 B9 B4 137.2(10) . . . . ?
B10 B5 B6 C19 -135.5(10) . . . . ?
B10 B5 B6 B1 -101.4(9) . . . . ?
B10 B5 B6 B7 -37.9(8) . . . . ?
B10 B6 B7 B8 -37.7(8) . . . . ?
B10 B6 B7 B2 -100.7(10) . . . . ?
B10 B6 B7 B1 -137.0(10) . . . . ?
C14 N3 C12 C11 160.8(17) . . . . ?
B5 C19 B4 C20 138.8(9) . . . . ?
B5 C19 B4 B3 101.5(9) . . . . ?
B5 C19 B4 B9 38.8(8) . . . . ?
B5 C19 B1 C20 -100.6(11) . . . . ?
B5 C19 B1 B2 -63.9(12) . . . . ?
B5 C19 B1 B6 37.8(10) . . . . ?
B5 C19 B1 B7 -0.3(13) . . . . ?
B5 C19 B6 B10 -39.4(8) . . . . ?
B5 C19 B6 B1 -140.8(11) . . . . ?
B5 C19 B6 B7 -102.6(10) . . . . ?
B5 B4 B9 B8 101.5(10) . . . . ?
B5 B4 B9 B3 139.7(10) . . . . ?
B5 B4 B9 B10 38.4(8) . . . . ?
B5 B10 B9 B8 -137.8(9) . . . . ?
B5 B10 B9 B3 -101.5(9) . . . . ?
B5 B10 B9 B4 -38.2(8) . . . . ?
B5 B10 B6 C19 38.5(8) . . . . ?
B5 B10 B6 B1 99.6(10) . . . . ?
B5 B10 B6 B7 138.0(10) . . . . ?
B5 B10 B7 B8 100.1(9) . . . . ?
B5 B10 B7 B2 63.4(10) . . . . ?
B5 B10 B7 B1 0.8(11) . . . . ?
B5 B10 B7 B6 -37.4(8) . . . . ?
B5 B6 B7 B8 0.3(11) . . . . ?
B5 B6 B7 B10 38.0(8) . . . . ?
B5 B6 B7 B2 -62.7(10) . . . . ?
B5 B6 B7 B1 -99.0(10) . . . . ?
C21 O1 C24 C23 34(3) . . . . ?
C21 C22 C23 C24 0(4) . . . . ?
C13 N3 C12 C11 -85(2) . . . . ?
B9 B8 B3 C20 -99.7(9) . . . . ?
B9 B8 B3 B4 -38.5(9) . . . . ?
B9 B8 B3 B2 -138.4(10) . . . . ?
B9 B8 B10 B5 37.3(8) . . . . ?
B9 B8 B10 B6 100.3(9) . . . . ?
B9 B8 B10 B7 138.1(9) . . . . ?
B9 B8 B2 C20 -1.0(11) . . . . ?
B9 B8 B2 B3 37.4(8) . . . . ?
B9 B8 B2 B1 -62.7(11) . . . . ?
B9 B8 B2 B7 -101.4(9) . . . . ?
B9 B8 B7 B10 -37.7(7) . . . . ?
B9 B8 B7 B2 101.1(9) . . . . ?
B9 B8 B7 B1 62.8(10) . . . . ?
B9 B8 B7 B6 -0.1(10) . . . . ?
B9 B3 B4 C20 -136.2(11) . . . . ?
B9 B3 B4 C19 -97.9(10) . . . . ?
B9 B3 B4 B5 -36.0(9) . . . . ?
B9 B3 B2 C20 98.1(10) . . . . ?
B9 B3 B2 B8 -37.2(8) . . . . ?
B9 B3 B2 B1 62.8(10) . . . . ?
B9 B3 B2 B7 -0.5(11) . . . . ?
B9 B4 B5 C19 -135.5(11) . . . . ?
B9 B4 B5 B10 -38.1(8) . . . . ?
B9 B4 B5 B6 -100.8(10) . . . . ?
B9 B10 B5 C19 99.4(9) . . . . ?
B9 B10 B5 B4 38.2(8) . . . . ?
B9 B10 B5 B6 137.8(10) . . . . ?
B9 B10 B6 C19 1.2(11) . . . . ?
B9 B10 B6 B5 -37.4(8) . . . . ?
B9 B10 B6 B1 62.2(10) . . . . ?
B9 B10 B6 B7 100.6(9) . . . . ?
B9 B10 B7 B8 37.3(7) . . . . ?
B9 B10 B7 B2 0.5(10) . . . . ?
B9 B10 B7 B1 -62.0(10) . . . . ?
B9 B10 B7 B6 -100.2(9) . . . . ?
B9 B5 B6 C19 -97.9(10) . . . . ?
B9 B5 B6 B10 37.6(8) . . . . ?
B9 B5 B6 B1 -63.8(10) . . . . ?
B9 B5 B6 B7 -0.3(11) . . . . ?
C23 C22 C21 O1 20(3) . . . . ?
N4 C16 C15 N1 71(2) . . . . ?
C17 N4 C16 C15 179.7(19) . . . . ?
N1 C1 C2 C3 7.2(10) . . . . ?
N1 C1 C2 C9 -176.5(12) . . . . ?
C9 N2 C11 C12 -60.8(18) . . . . ?
C18 N4 C16 C15 59(2) . . . . ?
C10 N2 C11 C12 -179.0(16) . . . . ?
C10 N2 C9 C2 -144.6(16) . . . . ?
B2 C20 C19 Dy1 -145.8(9) . . . . ?
B2 C20 C19 B4 106.7(11) . . . . ?
B2 C20 C19 B5 68.0(11) . . . . ?
B2 C20 C19 B1 -38.5(8) . . . . ?
B2 C20 C19 B6 0.7(11) . . . . ?
B2 C20 B3 B8 -39.2(8) . . . . ?
B2 C20 B3 B4 -140.3(11) . . . . ?
B2 C20 B3 B9 -101.7(10) . . . . ?
B2 C20 B4 C19 -99.1(10) . . . . ?
B2 C20 B4 B3 38.2(9) . . . . ?
B2 C20 B4 B5 -62.9(11) . . . . ?
B2 C20 B4 B9 -0.3(13) . . . . ?
B2 C20 B1 C19 138.3(9) . . . . ?
B2 C20 B1 B6 101.6(9) . . . . ?
B2 C20 B1 B7 38.7(8) . . . . ?
B2 B8 B3 C20 38.6(8) . . . . ?
B2 B8 B3 B4 99.8(10) . . . . ?
B2 B8 B3 B9 138.4(10) . . . . ?
B2 B8 B10 B5 -63.3(10) . . . . ?
B2 B8 B10 B9 -100.7(9) . . . . ?
B2 B8 B10 B6 -0.3(11) . . . . ?
B2 B8 B10 B7 37.4(8) . . . . ?
B2 B8 B9 B3 -37.4(8) . . . . ?
B2 B8 B9 B4 0.8(11) . . . . ?
B2 B8 B9 B10 102.1(9) . . . . ?
B2 B8 B9 B5 64.2(10) . . . . ?
B2 B8 B7 B10 -138.8(9) . . . . ?
B2 B8 B7 B1 -38.3(8) . . . . ?
B2 B8 B7 B6 -101.2(9) . . . . ?
B2 B3 B4 C20 -34.8(9) . . . . ?
B2 B3 B4 C19 3.5(11) . . . . ?
B2 B3 B4 B5 65.4(11) . . . . ?
B2 B3 B4 B9 101.4(10) . . . . ?
B2 B3 B9 B8 37.2(8) . . . . ?
B2 B3 B9 B4 -99.6(11) . . . . ?
B2 B3 B9 B10 0.9(11) . . . . ?
B2 B3 B9 B5 -63.3(11) . . . . ?
B2 B1 B6 C19 99.8(12) . . . . ?
B2 B1 B6 B10 1.6(12) . . . . ?
B2 B1 B6 B5 65.4(11) . . . . ?
B2 B1 B6 B7 -36.9(9) . . . . ?
B2 B1 B7 B8 38.4(8) . . . . ?
B2 B1 B7 B10 101.2(10) . . . . ?
B2 B1 B7 B6 139.2(10) . . . . ?
B1 C20 C19 Dy1 -107.3(10) . . . . ?
B1 C20 C19 B4 145.1(11) . . . . ?
B1 C20 C19 B5 106.4(11) . . . . ?
B1 C20 C19 B6 39.2(8) . . . . ?
B1 C20 B3 B8 -1.0(12) . . . . ?
B1 C20 B3 B4 -102.1(12) . . . . ?
B1 C20 B3 B9 -63.5(11) . . . . ?
B1 C20 B3 B2 38.2(9) . . . . ?
B1 C20 B4 C19 -31.5(10) . . . . ?
B1 C20 B4 B3 105.8(11) . . . . ?
B1 C20 B4 B5 4.7(12) . . . . ?
B1 C20 B4 B9 67.3(12) . . . . ?
B1 C20 B2 B8 -100.7(9) . . . . ?
B1 C20 B2 B3 -139.8(10) . . . . ?
B1 C20 B2 B7 -38.5(8) . . . . ?
B1 C19 B4 C20 32.1(10) . . . . ?
B1 C19 B4 B3 -5.2(12) . . . . ?
B1 C19 B4 B5 -106.7(12) . . . . ?
B1 C19 B4 B9 -68.0(12) . . . . ?
B1 C19 B5 B4 102.5(13) . . . . ?
B1 C19 B5 B10 0.8(13) . . . . ?
B1 C19 B5 B9 63.3(12) . . . . ?
B1 C19 B5 B6 -38.0(10) . . . . ?
B1 C19 B6 B10 101.4(10) . . . . ?
B1 C19 B6 B5 140.8(11) . . . . ?
B1 C19 B6 B7 38.2(9) . . . . ?
B1 B2 B7 B8 -136.3(10) . . . . ?
B1 B2 B7 B10 -99.5(10) . . . . ?
B1 B2 B7 B6 -36.5(9) . . . . ?
B1 B6 B7 B8 99.3(10) . . . . ?
B1 B6 B7 B10 137.0(10) . . . . ?
B1 B6 B7 B2 36.3(9) . . . . ?
B6 C19 B4 C20 100.7(10) . . . . ?
B6 C19 B4 B3 63.5(11) . . . . ?
B6 C19 B4 B5 -38.1(9) . . . . ?
B6 C19 B4 B9 0.7(13) . . . . ?
B6 C19 B5 B4 140.4(11) . . . . ?
B6 C19 B5 B10 38.8(8) . . . . ?
B6 C19 B5 B9 101.3(10) . . . . ?
B6 C19 B1 C20 -138.4(9) . . . . ?
B6 C19 B1 B2 -101.7(9) . . . . ?
B6 C19 B1 B7 -38.1(9) . . . . ?
B6 B10 B5 C19 -38.4(8) . . . . ?
B6 B10 B5 B4 -99.5(10) . . . . ?
B6 B10 B5 B9 -137.8(10) . . . . ?
B6 B10 B9 B8 -100.3(9) . . . . ?
B6 B10 B9 B3 -64.0(10) . . . . ?
B6 B10 B9 B4 -0.8(11) . . . . ?
B6 B10 B9 B5 37.5(8) . . . . ?
B6 B10 B7 B8 137.5(9) . . . . ?
B6 B10 B7 B2 100.7(9) . . . . ?
B6 B10 B7 B1 38.2(8) . . . . ?
B6 B5 B9 B8 0.2(10) . . . . ?
B6 B5 B9 B3 63.6(10) . . . . ?
B6 B5 B9 B4 99.8(10) . . . . ?
B6 B5 B9 B10 -37.4(8) . . . . ?
B6 B1 B7 B8 -100.8(10) . . . . ?
B6 B1 B7 B10 -38.0(8) . . . . ?
B6 B1 B7 B2 -139.2(10) . . . . ?
B7 B8 B3 C20 1.3(11) . . . . ?
B7 B8 B3 B4 62.5(11) . . . . ?
B7 B8 B3 B9 101.0(9) . . . . ?
B7 B8 B3 B2 -37.3(8) . . . . ?
B7 B8 B10 B5 -100.7(9) . . . . ?
B7 B8 B10 B9 -138.1(9) . . . . ?
B7 B8 B10 B6 -37.8(8) . . . . ?
B7 B8 B9 B3 -101.7(9) . . . . ?
B7 B8 B9 B4 -63.4(10) . . . . ?
B7 B8 B9 B10 37.8(7) . . . . ?
B7 B8 B9 B5 -0.1(10) . . . . ?
B7 B8 B2 C20 100.4(9) . . . . ?
B7 B8 B2 B3 138.8(10) . . . . ?
B7 B8 B2 B1 38.7(8) . . . . ?
B7 B10 B5 C19 -1.0(11) . . . . ?
B7 B10 B5 B4 -62.1(10) . . . . ?
B7 B10 B5 B9 -100.3(9) . . . . ?
B7 B10 B5 B6 37.4(8) . . . . ?
B7 B10 B9 B8 -37.2(7) . . . . ?
B7 B10 B9 B3 -0.9(10) . . . . ?
B7 B10 B9 B4 62.4(10) . . . . ?
B7 B10 B9 B5 100.6(9) . . . . ?
B7 B10 B6 C19 -99.5(9) . . . . ?
B7 B10 B6 B5 -138.0(10) . . . . ?
B7 B10 B6 B1 -38.4(8) . . . . ?
B7 B2 B1 C20 136.5(10) . . . . ?
B7 B2 B1 C19 99.0(10) . . . . ?
B7 B2 B1 B6 36.7(9) . . . . ?
B7 B1 B6 C19 136.7(11) . . . . ?
B7 B1 B6 B10 38.6(8) . . . . ?
B7 B1 B6 B5 102.4(10) . . . . ?
C31 C25 C26 C27 180.00(9) . . . . ?
C31 C25 C30 C29 180.00(9) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C31A C25A C26A C27A 180.00(7) . . . . ?
C31A C25A C30A C29A 180.00(7) . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C25A 0.0 . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2375715'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2025-01-26 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C48 H94 B20 Lu2 N8 O2), C7 H8'
_chemical_formula_sum            'C31 H55 B10 Lu N4 O'
_chemical_formula_weight         782.86
_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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   19.576(2)
_cell_length_b                   12.8163(15)
_cell_length_c                   14.6969(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3687.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1586
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.80
_cell_measurement_theta_min      3.36
_shelx_estimated_absorpt_T_max   0.737
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    2.708
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0879 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.7112.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1329
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24164
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_min         2.351
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2185
_reflns_number_total             4189
_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       'Bruker D8 Venture diffractometer'
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.956
_refine_diff_density_min         -1.906
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4189
_refine_ls_number_restraints     762
_refine_ls_R_factor_all          0.1947
_refine_ls_R_factor_gt           0.1094
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+37.7825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2263
_refine_ls_wR_factor_ref         0.2721
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C9
 1.5 with sigma of 0.01
 N4-C16 = N4-C18 = N4-C17 = N2-C10 = N2-C11 = N2-C9 = N3-C12 = N3-C13 = N3-C14
 1.47 with sigma of 0.01
 N1-C15
 1.45 with sigma of 0.01
 C12-C11 = C15-C16 = C22-C21 = C23-C22 = C24-C23
 1.54 with sigma of 0.01
 C2-C1 = C3-C2 = N1-C8 = N1-C1
 1.4 with sigma of 0.01
 O1-C24 = O1-C21
 1.43 with sigma of 0.01
 C25-C31
 1.5 with sigma of 0.01
 C16-C18 = C16-C17 = C18-C17 = C9-C10 = C9-C11 = C10-C11 = C12-C13 = C12-C14 =
 C13-C14
 2.401 with sigma of 0.02
 C24-C22 = C21-C23
 2.515 with sigma of 0.02
 C21-C24
 2.336 with sigma of 0.02
 O1-C23 = O1-C22
 2.426 with sigma of 0.02
 B9-B10 \\sim B5-B10 \\sim B6-B10 \\sim B7-B10 \\sim B8-B10 \\sim B9-B8 \\sim
B5-B9 \\sim B5-B6 \\sim B7-B6 ~
 B8-B7 \\sim B8-B3 \\sim B9-B4 \\sim B5-B4 \\sim B9-B3 \\sim B8-B2 \\sim B7-B2
\\sim B7-B1 \\sim B6-B1 \\sim B2-B1
 \\sim B3-B2 \\sim B4-B3
 with sigma of 0.02
 C20-B1 \\sim C20-B2 \\sim C20-B3 \\sim C20-B4 \\sim C19-B6 \\sim C19-B5 \\sim
C19-B4 \\sim C19-B1
 with sigma of 0.02
 C31-C30 \\sim C31-C26
 with sigma of 0.02
3. Restrained planarity
 C1, C3, C2, C5, C4, C8, C6, N1, C7, C9, C15
 with sigma of 0.1
 C25, C31, C26, C30, C27, C29, C28
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C10) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(Lu1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C4(0.5) H4(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5)
 C8(0.5) C2(0.5) O1(0.5) C19(0.5) B8(0.5) H8(0.5) C24(0.5) H24A(0.5) H24B(0.5)
 N2(0.5) C22(0.5) H22A(0.5) H22B(0.5) B3(0.5) H3(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) B4(0.5) H4A(0.5) B10(0.5) H10(0.5) C14(0.5) H14A(0.5) H14B(0.5)
 H14C(0.5) B5(0.5) H5A(0.5) C21(0.5) H21A(0.5) H21B(0.5) C13(0.5) H13A(0.5)
 H13B(0.5) H13C(0.5) B9(0.5) H9(0.5) C23(0.5) H23A(0.5) H23B(0.5) N3(0.5)
 C12(0.5) H12A(0.5) H12B(0.5) N4(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5)
 C16(0.5) H16A(0.5) H16B(0.5) N1(0.5) C9(0.5) H9A(0.5) H9B(0.5) C15(0.5)
 H15A(0.5) H15B(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C10(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) B2(0.5) H2(0.5) B1(0.5) H1(0.5) B6(0.5) H6A(0.5) B7(0.5)
 H7A(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C25(0.5) C26(0.5) H26(0.5)
 C27(0.5) H27(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5) C30(0.5) H30(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C22(H22A,H22B), C11(H11A,H11B), C21(H21A,H21B), C23(H23A,
 H23B), C12(H12A,H12B), C16(H16A,H16B), C9(H9A,H9B), C15(H15A,H15B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30)
6.c Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C25(C26,C27,C28,C29,C30)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C10(H10A,H10B,H10C), C31(H31A,H31B,H31C)
6.e Boron cage BH refined with riding coordinates:
 B8(H8), B3(H3), B4(H4A), B10(H10), B5(H5A), B9(H9), B2(H2), B1(H1), B6(H6A),
 B7(H7A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Lu1 Lu 0.43796(4) 0.750000 0.27724(5) 0.1257(7) Uani 1 2 d S TU P . .
C1 C 0.4855(7) 0.750000 0.4227(10) 0.081(4) Uani 1 2 d DS TU P A .
C3 C 0.4825(6) 0.750000 0.5781(7) 0.078(3) Uani 1 2 d DGS TU P . .
C4 C 0.4668(6) 0.7697(13) 0.6687(8) 0.089(4) Uani 0.5 1 d G U P A -1
H4 H 0.424571 0.797699 0.684190 0.106 Uiso 0.5 1 calc R U P A -1
C5 C 0.5143(7) 0.7474(18) 0.7363(6) 0.094(4) Uani 0.5 1 d G U P A -1
H5 H 0.503880 0.760607 0.796940 0.113 Uiso 0.5 1 calc R U P A -1
C6 C 0.5775(7) 0.7056(16) 0.7132(8) 0.093(5) Uani 0.5 1 d G U P A -1
H6 H 0.609294 0.690685 0.758397 0.111 Uiso 0.5 1 calc R U P A -1
C7 C 0.5931(6) 0.6859(14) 0.6226(10) 0.090(5) Uani 0.5 1 d G U P A -1
H7 H 0.635399 0.657854 0.607104 0.108 Uiso 0.5 1 calc R U P A -1
C8 C 0.5456(7) 0.7081(11) 0.5550(6) 0.084(4) Uani 0.5 1 d DG U P A -1
C2 C 0.4469(6) 0.7746(8) 0.4983(8) 0.077(4) Uani 0.5 1 d D U P A -1
C20 C 0.4293(8) 0.750000 0.1114(11) 0.100(4) Uani 1 2 d DS TU P B .
O1 O 0.4976(10) 0.8860(15) 0.2689(13) 0.096(5) Uani 0.5 1 d D U P B -1
C19 C 0.3496(8) 0.7700(16) 0.1612(11) 0.100(4) Uani 0.5 1 d D U P B -1
B8 B 0.3695(7) 0.759(3) -0.0596(11) 0.103(4) Uani 0.5 1 d D U P B -1
H8 H 0.375468 0.755751 -0.133971 0.124 Uiso 0.5 1 calc R U P B -1
C24 C 0.5199(15) 0.936(3) 0.1862(13) 0.104(6) Uani 0.5 1 d D U P B -1
H24A H 0.485593 0.984714 0.164711 0.125 Uiso 0.5 1 calc R U P B -1
H24B H 0.528328 0.884661 0.139093 0.125 Uiso 0.5 1 calc R U P B -1
N2 N 0.3520(8) 0.8008(13) 0.3813(10) 0.085(4) Uani 0.5 1 d D U P A -1
C22 C 0.5842(14) 1.006(3) 0.3164(17) 0.112(6) Uani 0.5 1 d D U P B -1
H22A H 0.623410 0.973425 0.344729 0.135 Uiso 0.5 1 calc R U P B -1
H22B H 0.583133 1.079376 0.333748 0.135 Uiso 0.5 1 calc R U P B -1
B3 B 0.4197(9) 0.6799(19) 0.0134(12) 0.102(4) Uani 0.5 1 d D U P B -1
H3 H 0.458078 0.624711 -0.012514 0.122 Uiso 0.5 1 calc R U P B -1
C11 C 0.2982(10) 0.7203(13) 0.3884(14) 0.086(5) Uani 0.5 1 d D U P A -1
H11A H 0.279471 0.705929 0.328563 0.104 Uiso 0.5 1 calc R U P A -1
H11B H 0.261501 0.745210 0.427005 0.104 Uiso 0.5 1 calc R U P A -1
B4 B 0.3694(8) 0.6533(17) 0.1114(15) 0.101(4) Uani 0.5 1 d D U P B -1
H4A H 0.376012 0.581194 0.151012 0.121 Uiso 0.5 1 calc R U P B -1
B10 B 0.2882(8) 0.779(2) -0.0095(10) 0.103(5) Uani 0.5 1 d D U P B -1
H10 H 0.241621 0.787775 -0.050684 0.124 Uiso 0.5 1 calc R U P B -1
C14 C 0.4161(11) 0.493(2) 0.4122(16) 0.096(8) Uani 0.5 1 d D U P A -1
H14A H 0.387357 0.448244 0.448183 0.144 Uiso 0.5 1 calc R U P A -1
H14B H 0.446653 0.530377 0.451323 0.144 Uiso 0.5 1 calc R U P A -1
H14C H 0.442150 0.450945 0.370429 0.144 Uiso 0.5 1 calc R U P A -1
B5 B 0.2879(8) 0.7121(17) 0.0968(12) 0.102(5) Uani 0.5 1 d D U P B -1
H5A H 0.241215 0.677417 0.125354 0.122 Uiso 0.5 1 calc R U P B -1
C21 C 0.5172(13) 0.951(2) 0.3444(13) 0.105(6) Uani 0.5 1 d D U P B -1
H21A H 0.524567 0.908649 0.398373 0.125 Uiso 0.5 1 calc R U P B -1
H21B H 0.481833 1.001625 0.357402 0.125 Uiso 0.5 1 calc R U P B -1
C13 C 0.3269(12) 0.506(2) 0.3021(14) 0.093(7) Uani 0.5 1 d D U P A -1
H13A H 0.352210 0.452264 0.271807 0.140 Uiso 0.5 1 calc R U P A -1
H13B H 0.306513 0.551402 0.257704 0.140 Uiso 0.5 1 calc R U P A -1
H13C H 0.291739 0.475226 0.338807 0.140 Uiso 0.5 1 calc R U P A -1
B9 B 0.3305(9) 0.656(2) 0.0017(15) 0.103(5) Uani 0.5 1 d D U P B -1
H9 H 0.311216 0.585556 -0.031886 0.124 Uiso 0.5 1 calc R U P B -1
C23 C 0.5870(14) 0.994(3) 0.2111(16) 0.109(6) Uani 0.5 1 d D U P B -1
H23A H 0.588661 1.062211 0.181771 0.131 Uiso 0.5 1 calc R U P B -1
H23B H 0.626656 0.954336 0.192811 0.131 Uiso 0.5 1 calc R U P B -1
N3 N 0.3734(9) 0.5672(16) 0.3607(12) 0.092(5) Uani 0.5 1 d D U P A -1
C12 C 0.3289(12) 0.6195(16) 0.4289(14) 0.089(5) Uani 0.5 1 d D U P A -1
H12A H 0.355410 0.636363 0.482677 0.107 Uiso 0.5 1 calc R U P A -1
H12B H 0.292383 0.572618 0.446807 0.107 Uiso 0.5 1 calc R U P A -1
N4 N 0.5513(9) 0.6173(17) 0.2582(11) 0.092(5) Uani 0.5 1 d D U P A -1
C17 C 0.5384(16) 0.530(2) 0.1960(16) 0.106(8) Uani 0.5 1 d D U P A -1
H17A H 0.526207 0.468881 0.230659 0.158 Uiso 0.5 1 calc R U P A -1
H17B H 0.578896 0.515396 0.161326 0.158 Uiso 0.5 1 calc R U P A -1
H17C H 0.501705 0.547287 0.155574 0.158 Uiso 0.5 1 calc R U P A -1
C16 C 0.5838(13) 0.5761(19) 0.3411(11) 0.091(5) Uani 0.5 1 d D U P A -1
H16A H 0.625326 0.540334 0.323251 0.109 Uiso 0.5 1 calc R U P A -1
H16B H 0.553442 0.524223 0.367079 0.109 Uiso 0.5 1 calc R U P A -1
N1 N 0.5416(8) 0.6949(15) 0.4608(8) 0.084(4) Uani 0.5 1 d D U P A -1
C9 C 0.3797(8) 0.8228(17) 0.4731(12) 0.083(4) Uani 0.5 1 d D U P A -1
H9A H 0.346032 0.800120 0.517381 0.100 Uiso 0.5 1 calc R U P A -1
H9B H 0.384102 0.897817 0.479269 0.100 Uiso 0.5 1 calc R U P A -1
C15 C 0.6022(9) 0.654(2) 0.4164(15) 0.089(5) Uani 0.5 1 d D U P A -1
H15A H 0.630836 0.619980 0.461263 0.106 Uiso 0.5 1 calc R U P A -1
H15B H 0.627990 0.711462 0.390404 0.106 Uiso 0.5 1 calc R U P A -1
C18 C 0.5970(14) 0.694(2) 0.2165(18) 0.109(9) Uani 0.5 1 d D U P A -1
H18A H 0.573756 0.728690 0.167439 0.164 Uiso 0.5 1 calc R U P A -1
H18B H 0.636971 0.659838 0.193568 0.164 Uiso 0.5 1 calc R U P A -1
H18C H 0.610224 0.745012 0.261330 0.164 Uiso 0.5 1 calc R U P A -1
C10 C 0.3208(12) 0.8971(15) 0.3454(15) 0.076(6) Uani 0.5 1 d D U P A -1
H10A H 0.355551 0.949172 0.337174 0.113 Uiso 0.5 1 calc R U P A -1
H10B H 0.287196 0.922299 0.387562 0.113 Uiso 0.5 1 calc R U P A -1
H10C H 0.299417 0.882626 0.287983 0.113 Uiso 0.5 1 calc R U P A -1
B2 B 0.4327(9) 0.8171(19) 0.0108(12) 0.102(4) Uani 0.5 1 d D U P B -1
H2 H 0.479737 0.852060 -0.016443 0.122 Uiso 0.5 1 calc R U P B -1
B1 B 0.3895(8) 0.8696(15) 0.1063(15) 0.101(4) Uani 0.5 1 d D U P B -1
H1 H 0.409309 0.938070 0.142933 0.121 Uiso 0.5 1 calc R U P B -1
B6 B 0.3005(8) 0.8489(17) 0.0932(13) 0.102(5) Uani 0.5 1 d D U P B -1
H6A H 0.262143 0.904057 0.119127 0.122 Uiso 0.5 1 calc R U P B -1
B7 B 0.3515(9) 0.878(2) -0.0035(15) 0.103(5) Uani 0.5 1 d D U P B -1
H7A H 0.346298 0.952669 -0.040406 0.123 Uiso 0.5 1 calc R U P B -1
C31 C 0.2147(13) 0.318(2) 0.2143(17) 0.140(10) Uani 0.5 1 d D U P C -1
H31A H 0.231085 0.388136 0.221958 0.210 Uiso 0.5 1 calc R U P C -1
H31B H 0.211750 0.284607 0.272591 0.210 Uiso 0.5 1 calc R U P C -1
H31C H 0.170313 0.319594 0.186563 0.210 Uiso 0.5 1 calc R U P C -1
C25 C 0.2626(10) 0.2591(17) 0.1551(12) 0.146(7) Uani 0.5 1 d DG U P C -1
C26 C 0.3090(12) 0.3125(15) 0.1007(16) 0.139(7) Uani 0.5 1 d DG U P C -1
H26 H 0.310077 0.385014 0.101334 0.167 Uiso 0.5 1 calc R U P C -1
C27 C 0.3539(11) 0.257(2) 0.0453(15) 0.152(7) Uani 0.5 1 d G U P C -1
H27 H 0.384960 0.293104 0.008891 0.182 Uiso 0.5 1 calc R U P C -1
C28 C 0.3524(11) 0.149(2) 0.0443(15) 0.152(7) Uani 0.5 1 d G U P C -1
H28 H 0.382396 0.112137 0.007253 0.182 Uiso 0.5 1 calc R U P C -1
C29 C 0.3060(15) 0.0956(15) 0.099(2) 0.148(7) Uani 0.5 1 d G U P C -1
H29 H 0.304949 0.023080 0.098057 0.177 Uiso 0.5 1 calc R U P C -1
C30 C 0.2611(12) 0.1507(17) 0.1541(16) 0.142(7) Uani 0.5 1 d DG U P C -1
H30 H 0.230065 0.114989 0.190500 0.170 Uiso 0.5 1 calc R U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 C1 2.332(15) . ?
Lu1 C20 2.444(15) . ?
Lu1 O1 2.102(16) . ?
Lu1 C19 2.443(15) . ?
Lu1 N2 2.366(17) . ?
Lu1 N3 2.93(2) . ?
Lu1 N4 2.81(2) . ?
C1 C2 1.381(10) . ?
C1 N1 1.420(9) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C3 C2 1.400(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 N1 1.397(9) . ?
C2 C9 1.500(10) . ?
C20 C19 1.74(2) . ?
C20 B3 1.707(17) . ?
C20 B4 1.705(17) . ?
C20 B2 1.711(17) . ?
C20 B1 1.720(17) . ?
O1 C24 1.441(10) . ?
O1 C21 1.439(10) . ?
C19 B4 1.709(18) . ?
C19 B5 1.703(16) . ?
C19 B1 1.700(18) . ?
C19 B6 1.715(17) . ?
B8 H8 1.1000 . ?
B8 B3 1.776(16) . ?
B8 B10 1.771(16) . ?
B8 B9 1.770(17) . ?
B8 B2 1.776(16) . ?
B8 B7 1.771(17) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.555(10) . ?
N2 C11 1.478(10) . ?
N2 C9 1.480(10) . ?
N2 C10 1.475(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.547(10) . ?
C22 C23 1.556(10) . ?
B3 H3 1.1000 . ?
B3 B4 1.777(16) . ?
B3 B9 1.780(16) . ?
B3 B2 1.778(16) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.544(10) . ?
B4 H4A 1.1000 . ?
B4 B5 1.778(16) . ?
B4 B9 1.784(17) . ?
B10 H10 1.1000 . ?
B10 B5 1.781(16) . ?
B10 B9 1.782(17) . ?
B10 B6 1.773(16) . ?
B10 B7 1.783(17) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 N3 1.477(10) . ?
B5 H5A 1.1000 . ?
B5 B9 1.777(16) . ?
B5 B6 1.770(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 N3 1.478(10) . ?
B9 H9 1.1000 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
N3 C12 1.487(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N4 C17 1.470(10) . ?
N4 C16 1.472(10) . ?
N4 C18 1.466(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.535(10) . ?
N1 C15 1.451(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
B2 H2 1.1000 . ?
B2 B1 1.771(16) . ?
B2 B7 1.784(16) . ?
B1 H1 1.1000 . ?
B1 B6 1.773(16) . ?
B1 B7 1.781(17) . ?
B6 H6A 1.1000 . ?
B6 B7 1.778(17) . ?
B7 H7A 1.1000 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C25 1.486(10) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?

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
C1 Lu1 C20 160.5(5) . . ?
C1 Lu1 C19 157.3(5) . . ?
C1 Lu1 N2 72.0(5) . . ?
C1 Lu1 N3 77.8(4) . . ?
C1 Lu1 N4 77.1(4) . . ?
C20 Lu1 N3 112.8(4) . . ?
C20 Lu1 N4 87.5(4) . . ?
O1 Lu1 C1 80.3(6) . . ?
O1 Lu1 C20 88.9(6) . . ?
O1 Lu1 C19 105.4(7) . . ?
O1 Lu1 N2 101.8(7) . . ?
O1 Lu1 N3 158.0(6) . . ?
O1 Lu1 N4 93.3(7) . . ?
C19 Lu1 C20 41.8(6) . . ?
C19 Lu1 N3 94.1(6) . . ?
C19 Lu1 N4 123.6(6) . . ?
N2 Lu1 C20 126.5(5) . . ?
N2 Lu1 C19 85.3(6) . . ?
N2 Lu1 N3 69.1(5) . . ?
N2 Lu1 N4 142.5(5) . . ?
N4 Lu1 N3 84.2(5) . . ?
C2 C1 Lu1 121.3(9) . . ?
C2 C1 N1 102.7(12) . . ?
N1 C1 Lu1 132.1(9) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 130.7(10) . . ?
C8 C3 C2 109.0(10) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 N1 103.8(10) . . ?
C7 C8 C3 120.0 . . ?
C7 C8 N1 136.2(10) . . ?
C1 C2 C3 110.5(12) . . ?
C1 C2 C9 112.1(11) . . ?
C3 C2 C9 137.4(13) . . ?
C19 C20 Lu1 69.1(6) . . ?
B3 C20 Lu1 148.1(9) . . ?
B3 C20 C19 109.5(9) . . ?
B3 C20 B2 62.7(7) . . ?
B3 C20 B1 112.5(12) . . ?
B4 C20 Lu1 92.7(10) . . ?
B4 C20 C19 59.4(8) . . ?
B4 C20 B3 62.8(7) . . ?
B4 C20 B2 113.1(12) . . ?
B4 C20 B1 109.7(12) . . ?
B2 C20 Lu1 149.2(9) . . ?
B2 C20 C19 108.9(9) . . ?
B2 C20 B1 62.1(7) . . ?
B1 C20 Lu1 94.3(9) . . ?
B1 C20 C19 58.8(8) . . ?
C24 O1 Lu1 125.9(14) . . ?
C21 O1 Lu1 125.6(13) . . ?
C21 O1 C24 108.2(11) . . ?
C20 C19 Lu1 69.1(6) . . ?
B4 C19 Lu1 92.6(10) . . ?
B4 C19 C20 59.2(8) . . ?
B4 C19 B6 113.2(12) . . ?
B5 C19 Lu1 147.5(11) . . ?
B5 C19 C20 109.7(10) . . ?
B5 C19 B4 62.8(8) . . ?
B5 C19 B6 62.4(7) . . ?
B1 C19 Lu1 94.8(9) . . ?
B1 C19 C20 60.0(8) . . ?
B1 C19 B4 110.5(13) . . ?
B1 C19 B5 112.9(12) . . ?
B1 C19 B6 62.5(8) . . ?
B6 C19 Lu1 149.9(11) . . ?
B6 C19 C20 110.1(10) . . ?
B3 B8 H8 121.2 . . ?
B3 B8 B2 60.1(6) . . ?
B10 B8 H8 121.0 . . ?
B10 B8 B3 109.1(9) . . ?
B10 B8 B2 108.9(9) . . ?
B10 B8 B7 60.4(6) . . ?
B9 B8 H8 121.5 . . ?
B9 B8 B3 60.3(6) . . ?
B9 B8 B10 60.4(6) . . ?
B9 B8 B2 108.3(9) . . ?
B9 B8 B7 108.7(9) . . ?
B2 B8 H8 121.4 . . ?
B7 B8 H8 121.2 . . ?
B7 B8 B3 108.8(9) . . ?
B7 B8 B2 60.4(6) . . ?
O1 C24 H24A 110.6 . . ?
O1 C24 H24B 110.6 . . ?
O1 C24 C23 105.8(10) . . ?
H24A C24 H24B 108.7 . . ?
C23 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
C11 N2 Lu1 111.1(12) . . ?
C11 N2 C9 109.2(12) . . ?
C9 N2 Lu1 112.4(11) . . ?
C10 N2 Lu1 107.0(13) . . ?
C10 N2 C11 108.4(12) . . ?
C10 N2 C9 108.6(12) . . ?
H22A C22 H22B 108.9 . . ?
C21 C22 H22A 110.9 . . ?
C21 C22 H22B 110.9 . . ?
C21 C22 C23 104.4(9) . . ?
C23 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
C20 B3 B8 105.6(10) . . ?
C20 B3 H3 123.8 . . ?
C20 B3 B4 58.5(7) . . ?
C20 B3 B9 106.1(10) . . ?
C20 B3 B2 58.8(7) . . ?
B8 B3 H3 122.5 . . ?
B8 B3 B4 107.0(9) . . ?
B8 B3 B9 59.7(6) . . ?
B8 B3 B2 60.0(6) . . ?
B4 B3 H3 122.4 . . ?
B4 B3 B9 60.2(6) . . ?
B4 B3 B2 106.6(11) . . ?
B9 B3 H3 121.8 . . ?
B2 B3 H3 122.1 . . ?
B2 B3 B9 107.8(10) . . ?
N2 C11 H11A 109.8 . . ?
N2 C11 H11B 109.8 . . ?
N2 C11 C12 109.5(17) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C20 B4 C19 61.4(12) . . ?
C20 B4 B3 58.7(7) . . ?
C20 B4 H4A 122.0 . . ?
C20 B4 B5 108.0(12) . . ?
C20 B4 B9 106.1(10) . . ?
C19 B4 B3 107.8(12) . . ?
C19 B4 H4A 122.4 . . ?
C19 B4 B5 58.4(6) . . ?
C19 B4 B9 105.7(10) . . ?
B3 B4 H4A 121.6 . . ?
B3 B4 B5 108.5(10) . . ?
B3 B4 B9 60.0(6) . . ?
B5 B4 H4A 121.7 . . ?
B5 B4 B9 59.9(6) . . ?
B9 B4 H4A 123.1 . . ?
B8 B10 H10 122.0 . . ?
B8 B10 B5 107.4(9) . . ?
B8 B10 B9 59.8(6) . . ?
B8 B10 B6 107.6(9) . . ?
B8 B10 B7 59.8(6) . . ?
B5 B10 H10 122.1 . . ?
B5 B10 B9 59.8(6) . . ?
B5 B10 B7 107.6(9) . . ?
B9 B10 H10 121.9 . . ?
B9 B10 B7 107.6(9) . . ?
B6 B10 H10 121.9 . . ?
B6 B10 B5 59.8(6) . . ?
B6 B10 B9 107.7(9) . . ?
B6 B10 B7 60.0(6) . . ?
B7 B10 H10 121.9 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
C19 B5 B4 58.8(7) . . ?
C19 B5 B10 106.1(10) . . ?
C19 B5 H5A 123.6 . . ?
C19 B5 B9 106.2(10) . . ?
C19 B5 B6 59.1(7) . . ?
B4 B5 B10 107.9(9) . . ?
B4 B5 H5A 121.9 . . ?
B10 B5 H5A 122.1 . . ?
B9 B5 B4 60.2(6) . . ?
B9 B5 B10 60.1(6) . . ?
B9 B5 H5A 121.8 . . ?
B6 B5 B4 107.4(10) . . ?
B6 B5 B10 59.9(6) . . ?
B6 B5 H5A 121.8 . . ?
B6 B5 B9 108.0(10) . . ?
O1 C21 C22 106.6(10) . . ?
O1 C21 H21A 110.4 . . ?
O1 C21 H21B 110.4 . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
B8 B9 B3 60.0(6) . . ?
B8 B9 B4 107.0(10) . . ?
B8 B9 B10 59.8(6) . . ?
B8 B9 B5 107.6(10) . . ?
B8 B9 H9 122.2 . . ?
B3 B9 B4 59.8(6) . . ?
B3 B9 B10 108.4(10) . . ?
B3 B9 H9 121.3 . . ?
B4 B9 H9 122.3 . . ?
B10 B9 B4 107.6(10) . . ?
B10 B9 H9 121.7 . . ?
B5 B9 B3 108.4(9) . . ?
B5 B9 B4 59.9(6) . . ?
B5 B9 B10 60.0(6) . . ?
B5 B9 H9 121.6 . . ?
C24 C23 C22 104.6(9) . . ?
C24 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
C22 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C14 N3 Lu1 119.2(14) . . ?
C14 N3 C13 107.8(13) . . ?
C14 N3 C12 106.2(12) . . ?
C13 N3 Lu1 116.4(13) . . ?
C13 N3 C12 105.6(13) . . ?
C12 N3 Lu1 100.0(13) . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
N3 C12 C11 110.2(17) . . ?
N3 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C17 N4 Lu1 112.9(15) . . ?
C17 N4 C16 108.3(13) . . ?
C16 N4 Lu1 118.4(14) . . ?
C18 N4 Lu1 96.6(15) . . ?
C18 N4 C17 111.1(14) . . ?
C18 N4 C16 108.9(13) . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C16 H16A 107.9 . . ?
N4 C16 H16B 107.9 . . ?
N4 C16 C15 117.7(19) . . ?
H16A C16 H16B 107.2 . . ?
C15 C16 H16A 107.9 . . ?
C15 C16 H16B 107.9 . . ?
C1 N1 C15 129.3(15) . . ?
C8 N1 C1 112.0(12) . . ?
C8 N1 C15 116.2(13) . . ?
C2 C9 H9A 107.8 . . ?
C2 C9 H9B 107.8 . . ?
N2 C9 C2 117.9(14) . . ?
N2 C9 H9A 107.8 . . ?
N2 C9 H9B 107.8 . . ?
H9A C9 H9B 107.2 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
N1 C15 C16 111.5(18) . . ?
N1 C15 H15A 109.3 . . ?
N1 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 B2 B8 105.4(10) . . ?
C20 B2 B3 58.6(7) . . ?
C20 B2 H2 123.5 . . ?
C20 B2 B1 59.2(7) . . ?
C20 B2 B7 106.8(10) . . ?
B8 B2 B3 60.0(6) . . ?
B8 B2 H2 122.8 . . ?
B8 B2 B7 59.7(6) . . ?
B3 B2 H2 122.0 . . ?
B3 B2 B7 108.1(10) . . ?
B1 B2 B8 106.8(9) . . ?
B1 B2 B3 106.9(10) . . ?
B1 B2 H2 122.3 . . ?
B1 B2 B7 60.1(6) . . ?
B7 B2 H2 121.6 . . ?
C20 B1 B2 58.7(7) . . ?
C20 B1 H1 122.0 . . ?
C20 B1 B6 108.4(12) . . ?
C20 B1 B7 106.5(10) . . ?
C19 B1 C20 61.2(12) . . ?
C19 B1 B2 108.1(12) . . ?
C19 B1 H1 122.0 . . ?
C19 B1 B6 59.2(6) . . ?
C19 B1 B7 106.6(10) . . ?
B2 B1 H1 121.5 . . ?
B2 B1 B6 109.0(10) . . ?
B2 B1 B7 60.3(6) . . ?
B6 B1 H1 121.3 . . ?
B6 B1 B7 60.0(6) . . ?
B7 B1 H1 122.7 . . ?
C19 B6 B10 105.9(10) . . ?
C19 B6 B5 58.5(7) . . ?
C19 B6 B1 58.3(7) . . ?
C19 B6 H6A 124.0 . . ?
C19 B6 B7 106.1(10) . . ?
B10 B6 B1 107.6(9) . . ?
B10 B6 H6A 121.9 . . ?
B10 B6 B7 60.3(6) . . ?
B5 B6 B10 60.3(6) . . ?
B5 B6 B1 106.4(10) . . ?
B5 B6 H6A 122.1 . . ?
B5 B6 B7 108.3(10) . . ?
B1 B6 H6A 122.5 . . ?
B1 B6 B7 60.2(6) . . ?
B7 B6 H6A 121.6 . . ?
B8 B7 B10 59.8(6) . . ?
B8 B7 B2 59.9(6) . . ?
B8 B7 B1 106.5(10) . . ?
B8 B7 B6 107.4(10) . . ?
B8 B7 H7A 122.4 . . ?
B10 B7 B2 108.0(10) . . ?
B10 B7 H7A 122.0 . . ?
B2 B7 H7A 121.5 . . ?
B1 B7 B10 106.8(10) . . ?
B1 B7 B2 59.6(6) . . ?
B1 B7 H7A 122.7 . . ?
B6 B7 B10 59.7(6) . . ?
B6 B7 B2 108.2(10) . . ?
B6 B7 B1 59.8(6) . . ?
B6 B7 H7A 121.7 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
C26 C25 C31 120.0(8) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 C31 120.0(8) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?

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
Lu1 C1 C2 C3 168.6(4) . . . . ?
Lu1 C1 C2 C9 -13.0(11) . . . . ?
Lu1 C1 N1 C8 -171.3(10) . . . . ?
Lu1 C1 N1 C15 27(3) . . . . ?
Lu1 C20 C19 B4 -106.5(11) . . . . ?
Lu1 C20 C19 B5 -145.4(11) . . . . ?
Lu1 C20 C19 B1 108.9(11) . . . . ?
Lu1 C20 C19 B6 147.8(11) . . . . ?
Lu1 C20 B3 B8 144.2(16) . . . . ?
Lu1 C20 B3 B4 43.5(17) . . . . ?
Lu1 C20 B3 B9 81.9(19) . . . . ?
Lu1 C20 B3 B2 -177(2) . . . . ?
Lu1 C20 B4 C19 63.7(8) . . . . ?
Lu1 C20 B4 B3 -158.6(9) . . . . ?
Lu1 C20 B4 B5 100.2(9) . . . . ?
Lu1 C20 B4 B9 163.1(9) . . . . ?
Lu1 C20 B2 B8 -144.4(16) . . . . ?
Lu1 C20 B2 B3 177(2) . . . . ?
Lu1 C20 B2 B1 -43.8(17) . . . . ?
Lu1 C20 B2 B7 -82(2) . . . . ?
Lu1 C20 B1 C19 -62.4(8) . . . . ?
Lu1 C20 B1 B2 159.2(9) . . . . ?
Lu1 C20 B1 B6 -99.4(9) . . . . ?
Lu1 C20 B1 B7 -162.6(8) . . . . ?
Lu1 O1 C24 C23 -153(2) . . . . ?
Lu1 O1 C21 C22 154(2) . . . . ?
Lu1 C19 B4 C20 -63.7(8) . . . . ?
Lu1 C19 B4 B3 -100.9(9) . . . . ?
Lu1 C19 B4 B5 157.9(10) . . . . ?
Lu1 C19 B4 B9 -163.8(8) . . . . ?
Lu1 C19 B5 B4 -44.6(18) . . . . ?
Lu1 C19 B5 B10 -146.0(18) . . . . ?
Lu1 C19 B5 B9 -83(2) . . . . ?
Lu1 C19 B5 B6 175(2) . . . . ?
Lu1 C19 B1 C20 62.5(9) . . . . ?
Lu1 C19 B1 B2 99.1(10) . . . . ?
Lu1 C19 B1 B6 -159.1(11) . . . . ?
Lu1 C19 B1 B7 162.6(9) . . . . ?
Lu1 C19 B6 B10 146.2(19) . . . . ?
Lu1 C19 B6 B5 -175(2) . . . . ?
Lu1 C19 B6 B1 45.0(19) . . . . ?
Lu1 C19 B6 B7 83(2) . . . . ?
Lu1 N2 C11 C12 64.5(16) . . . . ?
Lu1 N2 C9 C2 -22.3(18) . . . . ?
Lu1 N3 C12 C11 38.6(17) . . . . ?
Lu1 N4 C16 C15 -50(2) . . . . ?
C1 C2 C9 N2 23.3(18) . . . . ?
C1 N1 C15 C16 -59(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C8 N1 C1 14.3(18) . . . . ?
C3 C8 N1 C15 178.4(17) . . . . ?
C3 C2 C9 N2 -158.9(12) . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C3 C8 N1 177.3(15) . . . . ?
C4 C3 C2 C1 173.3(10) . . . . ?
C4 C3 C2 C9 -4.5(19) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C6 C7 C8 N1 -176(2) . . . . ?
C7 C8 N1 C1 -169.0(8) . . . . ?
C7 C8 N1 C15 -5(3) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C8 C3 C2 C1 -0.2(9) . . . . ?
C8 C3 C2 C9 -178.0(16) . . . . ?
C8 N1 C15 C16 141(2) . . . . ?
C2 C1 N1 C8 -14.3(17) . . . . ?
C2 C1 N1 C15 -176(2) . . . . ?
C2 C3 C4 C5 -172.9(8) . . . . ?
C2 C3 C8 C7 174.3(6) . . . . ?
C2 C3 C8 N1 -8.4(14) . . . . ?
C20 C19 B4 B3 -37.2(8) . . . . ?
C20 C19 B4 B5 -138.4(9) . . . . ?
C20 C19 B4 B9 -100.1(10) . . . . ?
C20 C19 B5 B4 37.3(9) . . . . ?
C20 C19 B5 B10 -64.2(10) . . . . ?
C20 C19 B5 B9 -1.4(11) . . . . ?
C20 C19 B5 B6 -103.0(10) . . . . ?
C20 C19 B1 B2 36.6(8) . . . . ?
C20 C19 B1 B6 138.4(9) . . . . ?
C20 C19 B1 B7 100.1(10) . . . . ?
C20 C19 B6 B10 63.4(10) . . . . ?
C20 C19 B6 B5 102.4(10) . . . . ?
C20 C19 B6 B1 -37.8(8) . . . . ?
C20 C19 B6 B7 0.5(11) . . . . ?
C20 B3 B4 C19 38.4(10) . . . . ?
C20 B3 B4 B5 100.2(12) . . . . ?
C20 B3 B4 B9 136.6(11) . . . . ?
C20 B3 B9 B8 98.9(10) . . . . ?
C20 B3 B9 B4 -37.6(9) . . . . ?
C20 B3 B9 B10 62.4(10) . . . . ?
C20 B3 B9 B5 -1.2(11) . . . . ?
C20 B3 B2 B8 -135.6(10) . . . . ?
C20 B3 B2 B1 -35.6(9) . . . . ?
C20 B3 B2 B7 -99.0(10) . . . . ?
C20 B4 B5 C19 -37.8(10) . . . . ?
C20 B4 B5 B10 60.5(12) . . . . ?
C20 B4 B5 B9 98.6(10) . . . . ?
C20 B4 B5 B6 -2.7(12) . . . . ?
C20 B4 B9 B8 -0.9(12) . . . . ?
C20 B4 B9 B3 37.7(9) . . . . ?
C20 B4 B9 B10 -63.8(11) . . . . ?
C20 B4 B9 B5 -101.8(12) . . . . ?
C20 B2 B1 C19 -37.7(10) . . . . ?
C20 B2 B1 B6 -100.5(12) . . . . ?
C20 B2 B1 B7 -136.9(11) . . . . ?
C20 B2 B7 B8 -98.4(10) . . . . ?
C20 B2 B7 B10 -61.5(10) . . . . ?
C20 B2 B7 B1 37.8(9) . . . . ?
C20 B2 B7 B6 1.7(11) . . . . ?
C20 B1 B6 C19 37.9(10) . . . . ?
C20 B1 B6 B10 -60.3(12) . . . . ?
C20 B1 B6 B5 3.1(12) . . . . ?
C20 B1 B6 B7 -98.9(10) . . . . ?
C20 B1 B7 B8 1.2(12) . . . . ?
C20 B1 B7 B10 63.9(11) . . . . ?
C20 B1 B7 B2 -37.5(8) . . . . ?
C20 B1 B7 B6 102.1(12) . . . . ?
O1 C24 C23 C22 -20(4) . . . . ?
C19 C20 B3 B8 62.7(10) . . . . ?
C19 C20 B3 B4 -38.0(9) . . . . ?
C19 C20 B3 B9 0.4(11) . . . . ?
C19 C20 B3 B2 101.8(10) . . . . ?
C19 C20 B4 B3 137.7(9) . . . . ?
C19 C20 B4 B5 36.5(8) . . . . ?
C19 C20 B4 B9 99.4(10) . . . . ?
C19 C20 B2 B8 -63.7(10) . . . . ?
C19 C20 B2 B3 -102.7(10) . . . . ?
C19 C20 B2 B1 36.9(9) . . . . ?
C19 C20 B2 B7 -1.4(11) . . . . ?
C19 C20 B1 B2 -138.4(9) . . . . ?
C19 C20 B1 B6 -37.0(8) . . . . ?
C19 C20 B1 B7 -100.2(10) . . . . ?
C19 B4 B5 B10 98.3(10) . . . . ?
C19 B4 B5 B9 136.3(11) . . . . ?
C19 B4 B5 B6 35.1(9) . . . . ?
C19 B4 B9 B8 63.2(11) . . . . ?
C19 B4 B9 B3 101.8(12) . . . . ?
C19 B4 B9 B10 0.3(12) . . . . ?
C19 B4 B9 B5 -37.7(9) . . . . ?
C19 B5 B9 B8 -61.9(10) . . . . ?
C19 B5 B9 B3 1.6(11) . . . . ?
C19 B5 B9 B4 37.9(9) . . . . ?
C19 B5 B9 B10 -99.5(10) . . . . ?
C19 B5 B6 B10 135.9(10) . . . . ?
C19 B5 B6 B1 34.7(9) . . . . ?
C19 B5 B6 B7 98.0(10) . . . . ?
C19 B1 B6 B10 -98.1(11) . . . . ?
C19 B1 B6 B5 -34.7(9) . . . . ?
C19 B1 B6 B7 -136.7(11) . . . . ?
C19 B1 B7 B8 -63.0(11) . . . . ?
C19 B1 B7 B10 -0.3(12) . . . . ?
C19 B1 B7 B2 -101.7(12) . . . . ?
C19 B1 B7 B6 37.9(9) . . . . ?
C19 B6 B7 B8 62.0(10) . . . . ?
C19 B6 B7 B10 99.4(10) . . . . ?
C19 B6 B7 B2 -1.3(11) . . . . ?
C19 B6 B7 B1 -37.4(9) . . . . ?
B8 B3 B4 C20 -98.2(10) . . . . ?
B8 B3 B4 C19 -59.8(12) . . . . ?
B8 B3 B4 B5 2.0(13) . . . . ?
B8 B3 B4 B9 38.4(9) . . . . ?
B8 B3 B9 B4 -136.5(11) . . . . ?
B8 B3 B9 B10 -36.5(8) . . . . ?
B8 B3 B9 B5 -100.2(10) . . . . ?
B8 B3 B2 C20 135.6(10) . . . . ?
B8 B3 B2 B1 99.9(9) . . . . ?
B8 B3 B2 B7 36.6(8) . . . . ?
B8 B10 B5 C19 62.2(10) . . . . ?
B8 B10 B5 B4 0.6(11) . . . . ?
B8 B10 B5 B9 -37.5(8) . . . . ?
B8 B10 B5 B6 100.7(9) . . . . ?
B8 B10 B9 B3 36.6(8) . . . . ?
B8 B10 B9 B4 99.8(9) . . . . ?
B8 B10 B9 B5 137.7(9) . . . . ?
B8 B10 B6 C19 -62.2(10) . . . . ?
B8 B10 B6 B5 -100.3(9) . . . . ?
B8 B10 B6 B1 -1.1(12) . . . . ?
B8 B10 B6 B7 37.5(8) . . . . ?
B8 B10 B7 B2 -36.9(8) . . . . ?
B8 B10 B7 B1 -99.6(9) . . . . ?
B8 B10 B7 B6 -137.8(10) . . . . ?
B8 B2 B1 C20 98.3(10) . . . . ?
B8 B2 B1 C19 60.6(12) . . . . ?
B8 B2 B1 B6 -2.2(13) . . . . ?
B8 B2 B1 B7 -38.6(9) . . . . ?
B8 B2 B7 B10 36.8(8) . . . . ?
B8 B2 B7 B1 136.2(10) . . . . ?
B8 B2 B7 B6 100.0(10) . . . . ?
C24 O1 C21 C22 -32(3) . . . . ?
N2 C11 C12 N3 -73(2) . . . . ?
B3 C20 C19 Lu1 146.0(10) . . . . ?
B3 C20 C19 B4 39.4(9) . . . . ?
B3 C20 C19 B5 0.6(11) . . . . ?
B3 C20 C19 B1 -105.1(12) . . . . ?
B3 C20 C19 B6 -66.2(12) . . . . ?
B3 C20 B4 C19 -137.7(9) . . . . ?
B3 C20 B4 B5 -101.2(10) . . . . ?
B3 C20 B4 B9 -38.3(9) . . . . ?
B3 C20 B2 B8 39.0(8) . . . . ?
B3 C20 B2 B1 139.5(11) . . . . ?
B3 C20 B2 B7 101.3(10) . . . . ?
B3 C20 B1 C19 99.8(10) . . . . ?
B3 C20 B1 B2 -38.6(10) . . . . ?
B3 C20 B1 B6 62.9(12) . . . . ?
B3 C20 B1 B7 -0.4(13) . . . . ?
B3 B8 B10 B5 0.7(11) . . . . ?
B3 B8 B10 B9 -36.9(8) . . . . ?
B3 B8 B10 B6 63.7(10) . . . . ?
B3 B8 B10 B7 101.3(10) . . . . ?
B3 B8 B9 B4 38.4(8) . . . . ?
B3 B8 B9 B10 139.2(9) . . . . ?
B3 B8 B9 B5 101.5(9) . . . . ?
B3 B8 B2 C20 -38.3(8) . . . . ?
B3 B8 B2 B1 -100.1(10) . . . . ?
B3 B8 B2 B7 -139.0(10) . . . . ?
B3 B8 B7 B10 -101.8(9) . . . . ?
B3 B8 B7 B2 36.9(8) . . . . ?
B3 B8 B7 B1 -1.6(11) . . . . ?
B3 B8 B7 B6 -64.4(10) . . . . ?
B3 B4 B5 C19 -99.9(12) . . . . ?
B3 B4 B5 B10 -1.6(13) . . . . ?
B3 B4 B5 B9 36.4(9) . . . . ?
B3 B4 B5 B6 -64.8(12) . . . . ?
B3 B4 B9 B8 -38.5(9) . . . . ?
B3 B4 B9 B10 -101.5(10) . . . . ?
B3 B4 B9 B5 -139.4(11) . . . . ?
B3 B2 B1 C20 35.3(9) . . . . ?
B3 B2 B1 C19 -2.4(12) . . . . ?
B3 B2 B1 B6 -65.1(12) . . . . ?
B3 B2 B1 B7 -101.6(10) . . . . ?
B3 B2 B7 B8 -36.7(8) . . . . ?
B3 B2 B7 B10 0.1(11) . . . . ?
B3 B2 B7 B1 99.5(11) . . . . ?
B3 B2 B7 B6 63.3(11) . . . . ?
C11 N2 C9 C2 101.5(18) . . . . ?
B4 C20 C19 Lu1 106.5(11) . . . . ?
B4 C20 C19 B5 -38.8(9) . . . . ?
B4 C20 C19 B1 -144.6(13) . . . . ?
B4 C20 C19 B6 -105.7(12) . . . . ?
B4 C20 B3 B8 100.7(10) . . . . ?
B4 C20 B3 B9 38.4(9) . . . . ?
B4 C20 B3 B2 139.7(11) . . . . ?
B4 C20 B2 B8 0.3(13) . . . . ?
B4 C20 B2 B3 -38.7(10) . . . . ?
B4 C20 B2 B1 100.8(13) . . . . ?
B4 C20 B2 B7 62.6(12) . . . . ?
B4 C20 B1 C19 32.0(11) . . . . ?
B4 C20 B1 B2 -106.4(13) . . . . ?
B4 C20 B1 B6 -4.9(14) . . . . ?
B4 C20 B1 B7 -68.2(14) . . . . ?
B4 C19 B5 B10 -101.5(10) . . . . ?
B4 C19 B5 B9 -38.6(9) . . . . ?
B4 C19 B5 B6 -140.2(11) . . . . ?
B4 C19 B1 C20 -32.1(11) . . . . ?
B4 C19 B1 B2 4.5(14) . . . . ?
B4 C19 B1 B6 106.3(13) . . . . ?
B4 C19 B1 B7 68.0(14) . . . . ?
B4 C19 B6 B10 -0.7(13) . . . . ?
B4 C19 B6 B5 38.2(10) . . . . ?
B4 C19 B6 B1 -101.9(14) . . . . ?
B4 C19 B6 B7 -63.7(12) . . . . ?
B4 B3 B9 B8 136.5(11) . . . . ?
B4 B3 B9 B10 100.0(10) . . . . ?
B4 B3 B9 B5 36.4(9) . . . . ?
B4 B3 B2 C20 35.1(9) . . . . ?
B4 B3 B2 B8 -100.4(9) . . . . ?
B4 B3 B2 B1 -0.5(11) . . . . ?
B4 B3 B2 B7 -63.8(10) . . . . ?
B4 B5 B9 B8 -99.8(10) . . . . ?
B4 B5 B9 B3 -36.3(9) . . . . ?
B4 B5 B9 B10 -137.4(10) . . . . ?
B4 B5 B6 C19 -35.0(9) . . . . ?
B4 B5 B6 B10 101.0(9) . . . . ?
B4 B5 B6 B1 -0.3(11) . . . . ?
B4 B5 B6 B7 63.1(10) . . . . ?
B10 B8 B3 C20 -62.9(10) . . . . ?
B10 B8 B3 B4 -1.7(12) . . . . ?
B10 B8 B3 B9 36.9(8) . . . . ?
B10 B8 B3 B2 -101.4(10) . . . . ?
B10 B8 B9 B3 -139.2(9) . . . . ?
B10 B8 B9 B4 -100.8(10) . . . . ?
B10 B8 B9 B5 -37.7(8) . . . . ?
B10 B8 B2 C20 63.3(10) . . . . ?
B10 B8 B2 B3 101.6(10) . . . . ?
B10 B8 B2 B1 1.5(12) . . . . ?
B10 B8 B2 B7 -37.4(8) . . . . ?
B10 B8 B7 B2 138.7(9) . . . . ?
B10 B8 B7 B1 100.2(9) . . . . ?
B10 B8 B7 B6 37.4(8) . . . . ?
B10 B5 B9 B8 37.6(8) . . . . ?
B10 B5 B9 B3 101.1(10) . . . . ?
B10 B5 B9 B4 137.4(10) . . . . ?
B10 B5 B6 C19 -135.9(10) . . . . ?
B10 B5 B6 B1 -101.3(9) . . . . ?
B10 B5 B6 B7 -37.9(8) . . . . ?
B10 B6 B7 B8 -37.4(8) . . . . ?
B10 B6 B7 B2 -100.7(10) . . . . ?
B10 B6 B7 B1 -136.8(11) . . . . ?
C14 N3 C12 C11 163.1(19) . . . . ?
B5 C19 B4 C20 138.4(9) . . . . ?
B5 C19 B4 B3 101.2(10) . . . . ?
B5 C19 B4 B9 38.3(9) . . . . ?
B5 C19 B1 C20 -100.3(11) . . . . ?
B5 C19 B1 B2 -63.7(12) . . . . ?
B5 C19 B1 B6 38.1(10) . . . . ?
B5 C19 B1 B7 -0.2(14) . . . . ?
B5 C19 B6 B10 -38.9(8) . . . . ?
B5 C19 B6 B1 -140.1(11) . . . . ?
B5 C19 B6 B7 -101.9(10) . . . . ?
B5 B4 B9 B8 100.9(10) . . . . ?
B5 B4 B9 B3 139.4(11) . . . . ?
B5 B4 B9 B10 37.9(8) . . . . ?
B5 B10 B9 B8 -137.7(9) . . . . ?
B5 B10 B9 B3 -101.1(9) . . . . ?
B5 B10 B9 B4 -37.9(8) . . . . ?
B5 B10 B6 C19 38.0(8) . . . . ?
B5 B10 B6 B1 99.2(10) . . . . ?
B5 B10 B6 B7 137.8(10) . . . . ?
B5 B10 B7 B8 100.3(9) . . . . ?
B5 B10 B7 B2 63.4(10) . . . . ?
B5 B10 B7 B1 0.7(11) . . . . ?
B5 B10 B7 B6 -37.5(8) . . . . ?
B5 B6 B7 B8 0.5(11) . . . . ?
B5 B6 B7 B10 38.0(8) . . . . ?
B5 B6 B7 B2 -62.7(10) . . . . ?
B5 B6 B7 B1 -98.8(11) . . . . ?
C21 O1 C24 C23 33(3) . . . . ?
C21 C22 C23 C24 2(4) . . . . ?
C13 N3 C12 C11 -83(2) . . . . ?
B9 B8 B3 C20 -99.9(10) . . . . ?
B9 B8 B3 B4 -38.6(9) . . . . ?
B9 B8 B3 B2 -138.3(10) . . . . ?
B9 B8 B10 B5 37.6(8) . . . . ?
B9 B8 B10 B6 100.6(10) . . . . ?
B9 B8 B10 B7 138.2(9) . . . . ?
B9 B8 B2 C20 -0.8(11) . . . . ?
B9 B8 B2 B3 37.5(8) . . . . ?
B9 B8 B2 B1 -62.7(11) . . . . ?
B9 B8 B2 B7 -101.5(10) . . . . ?
B9 B8 B7 B10 -37.8(8) . . . . ?
B9 B8 B7 B2 101.0(9) . . . . ?
B9 B8 B7 B1 62.4(10) . . . . ?
B9 B8 B7 B6 -0.3(11) . . . . ?
B9 B3 B4 C20 -136.6(11) . . . . ?
B9 B3 B4 C19 -98.2(10) . . . . ?
B9 B3 B4 B5 -36.4(9) . . . . ?
B9 B3 B2 C20 98.5(10) . . . . ?
B9 B3 B2 B8 -37.1(8) . . . . ?
B9 B3 B2 B1 62.8(10) . . . . ?
B9 B3 B2 B7 -0.5(11) . . . . ?
B9 B4 B5 C19 -136.3(11) . . . . ?
B9 B4 B5 B10 -38.0(9) . . . . ?
B9 B4 B5 B6 -101.2(10) . . . . ?
B9 B10 B5 C19 99.8(10) . . . . ?
B9 B10 B5 B4 38.1(9) . . . . ?
B9 B10 B5 B6 138.2(10) . . . . ?
B9 B10 B6 C19 0.8(11) . . . . ?
B9 B10 B6 B5 -37.2(8) . . . . ?
B9 B10 B6 B1 61.9(11) . . . . ?
B9 B10 B6 B7 100.5(9) . . . . ?
B9 B10 B7 B8 37.2(8) . . . . ?
B9 B10 B7 B2 0.3(11) . . . . ?
B9 B10 B7 B1 -62.4(10) . . . . ?
B9 B10 B7 B6 -100.6(9) . . . . ?
B9 B5 B6 C19 -98.5(10) . . . . ?
B9 B5 B6 B10 37.4(8) . . . . ?
B9 B5 B6 B1 -63.9(10) . . . . ?
B9 B5 B6 B7 -0.5(11) . . . . ?
C23 C22 C21 O1 17(4) . . . . ?
N4 C16 C15 N1 70(3) . . . . ?
C17 N4 C16 C15 180(2) . . . . ?
N1 C1 C2 C3 8.5(11) . . . . ?
N1 C1 C2 C9 -173.1(14) . . . . ?
C9 N2 C11 C12 -60.0(19) . . . . ?
C18 N4 C16 C15 59(3) . . . . ?
C10 N2 C11 C12 -178.1(16) . . . . ?
C10 N2 C9 C2 -140.5(18) . . . . ?
B2 C20 C19 Lu1 -147.2(10) . . . . ?
B2 C20 C19 B4 106.3(12) . . . . ?
B2 C20 C19 B5 67.4(11) . . . . ?
B2 C20 C19 B1 -38.3(9) . . . . ?
B2 C20 C19 B6 0.6(11) . . . . ?
B2 C20 B3 B8 -39.0(8) . . . . ?
B2 C20 B3 B4 -139.7(11) . . . . ?
B2 C20 B3 B9 -101.3(10) . . . . ?
B2 C20 B4 C19 -99.0(10) . . . . ?
B2 C20 B4 B3 38.7(10) . . . . ?
B2 C20 B4 B5 -62.5(12) . . . . ?
B2 C20 B4 B9 0.4(14) . . . . ?
B2 C20 B1 C19 138.4(9) . . . . ?
B2 C20 B1 B6 101.5(10) . . . . ?
B2 C20 B1 B7 38.2(8) . . . . ?
B2 B8 B3 C20 38.4(8) . . . . ?
B2 B8 B3 B4 99.7(10) . . . . ?
B2 B8 B3 B9 138.3(10) . . . . ?
B2 B8 B10 B5 -63.2(10) . . . . ?
B2 B8 B10 B9 -100.8(10) . . . . ?
B2 B8 B10 B6 -0.2(11) . . . . ?
B2 B8 B10 B7 37.3(8) . . . . ?
B2 B8 B9 B3 -37.4(8) . . . . ?
B2 B8 B9 B4 1.0(11) . . . . ?
B2 B8 B9 B10 101.8(9) . . . . ?
B2 B8 B9 B5 64.1(10) . . . . ?
B2 B8 B7 B10 -138.7(9) . . . . ?
B2 B8 B7 B1 -38.5(8) . . . . ?
B2 B8 B7 B6 -101.3(9) . . . . ?
B2 B3 B4 C20 -35.2(9) . . . . ?
B2 B3 B4 C19 3.1(12) . . . . ?
B2 B3 B4 B5 65.0(12) . . . . ?
B2 B3 B4 B9 101.3(10) . . . . ?
B2 B3 B9 B8 37.2(8) . . . . ?
B2 B3 B9 B4 -99.3(11) . . . . ?
B2 B3 B9 B10 0.7(11) . . . . ?
B2 B3 B9 B5 -63.0(11) . . . . ?
B2 B1 B6 C19 100.2(13) . . . . ?
B2 B1 B6 B10 2.1(13) . . . . ?
B2 B1 B6 B5 65.4(11) . . . . ?
B2 B1 B6 B7 -36.6(9) . . . . ?
B2 B1 B7 B8 38.7(8) . . . . ?
B2 B1 B7 B10 101.4(10) . . . . ?
B2 B1 B7 B6 139.6(11) . . . . ?
B1 C20 C19 Lu1 -108.9(11) . . . . ?
B1 C20 C19 B4 144.6(13) . . . . ?
B1 C20 C19 B5 105.7(12) . . . . ?
B1 C20 C19 B6 38.9(9) . . . . ?
B1 C20 B3 B8 -0.6(13) . . . . ?
B1 C20 B3 B4 -101.3(13) . . . . ?
B1 C20 B3 B9 -63.0(12) . . . . ?
B1 C20 B3 B2 38.4(10) . . . . ?
B1 C20 B4 C19 -31.8(11) . . . . ?
B1 C20 B4 B3 105.9(13) . . . . ?
B1 C20 B4 B5 4.7(14) . . . . ?
B1 C20 B4 B9 67.6(14) . . . . ?
B1 C20 B2 B8 -100.6(10) . . . . ?
B1 C20 B2 B3 -139.5(11) . . . . ?
B1 C20 B2 B7 -38.2(9) . . . . ?
B1 C19 B4 C20 32.4(12) . . . . ?
B1 C19 B4 B3 -4.8(14) . . . . ?
B1 C19 B4 B5 -106.0(13) . . . . ?
B1 C19 B4 B9 -67.7(13) . . . . ?
B1 C19 B5 B4 102.1(14) . . . . ?
B1 C19 B5 B10 0.6(13) . . . . ?
B1 C19 B5 B9 63.5(12) . . . . ?
B1 C19 B5 B6 -38.2(10) . . . . ?
B1 C19 B6 B10 101.2(10) . . . . ?
B1 C19 B6 B5 140.1(11) . . . . ?
B1 C19 B6 B7 38.2(9) . . . . ?
B1 B2 B7 B8 -136.2(10) . . . . ?
B1 B2 B7 B10 -99.3(10) . . . . ?
B1 B2 B7 B6 -36.1(9) . . . . ?
B1 B6 B7 B8 99.3(10) . . . . ?
B1 B6 B7 B10 136.8(11) . . . . ?
B1 B6 B7 B2 36.1(9) . . . . ?
B6 C19 B4 C20 100.3(11) . . . . ?
B6 C19 B4 B3 63.2(12) . . . . ?
B6 C19 B4 B5 -38.1(10) . . . . ?
B6 C19 B4 B9 0.3(14) . . . . ?
B6 C19 B5 B4 140.2(11) . . . . ?
B6 C19 B5 B10 38.8(8) . . . . ?
B6 C19 B5 B9 101.6(10) . . . . ?
B6 C19 B1 C20 -138.4(9) . . . . ?
B6 C19 B1 B2 -101.8(10) . . . . ?
B6 C19 B1 B7 -38.3(9) . . . . ?
B6 B10 B5 C19 -38.4(8) . . . . ?
B6 B10 B5 B4 -100.1(10) . . . . ?
B6 B10 B5 B9 -138.2(10) . . . . ?
B6 B10 B9 B8 -100.5(9) . . . . ?
B6 B10 B9 B3 -63.9(10) . . . . ?
B6 B10 B9 B4 -0.7(11) . . . . ?
B6 B10 B9 B5 37.2(8) . . . . ?
B6 B10 B7 B8 137.8(10) . . . . ?
B6 B10 B7 B2 100.9(10) . . . . ?
B6 B10 B7 B1 38.2(8) . . . . ?
B6 B5 B9 B8 0.3(11) . . . . ?
B6 B5 B9 B3 63.8(10) . . . . ?
B6 B5 B9 B4 100.1(10) . . . . ?
B6 B5 B9 B10 -37.3(8) . . . . ?
B6 B1 B7 B8 -100.9(10) . . . . ?
B6 B1 B7 B10 -38.2(8) . . . . ?
B6 B1 B7 B2 -139.6(11) . . . . ?
B7 B8 B3 C20 1.4(11) . . . . ?
B7 B8 B3 B4 62.6(11) . . . . ?
B7 B8 B3 B9 101.2(10) . . . . ?
B7 B8 B3 B2 -37.1(8) . . . . ?
B7 B8 B10 B5 -100.6(9) . . . . ?
B7 B8 B10 B9 -138.2(9) . . . . ?
B7 B8 B10 B6 -37.6(8) . . . . ?
B7 B8 B9 B3 -101.5(9) . . . . ?
B7 B8 B9 B4 -63.0(10) . . . . ?
B7 B8 B9 B10 37.8(8) . . . . ?
B7 B8 B9 B5 0.0(10) . . . . ?
B7 B8 B2 C20 100.7(10) . . . . ?
B7 B8 B2 B3 139.0(10) . . . . ?
B7 B8 B2 B1 38.8(9) . . . . ?
B7 B10 B5 C19 -0.8(11) . . . . ?
B7 B10 B5 B4 -62.5(11) . . . . ?
B7 B10 B5 B9 -100.6(9) . . . . ?
B7 B10 B5 B6 37.6(8) . . . . ?
B7 B10 B9 B8 -37.2(8) . . . . ?
B7 B10 B9 B3 -0.6(11) . . . . ?
B7 B10 B9 B4 62.6(10) . . . . ?
B7 B10 B9 B5 100.5(9) . . . . ?
B7 B10 B6 C19 -99.7(10) . . . . ?
B7 B10 B6 B5 -137.8(10) . . . . ?
B7 B10 B6 B1 -38.6(9) . . . . ?
B7 B2 B1 C20 136.9(11) . . . . ?
B7 B2 B1 C19 99.2(10) . . . . ?
B7 B2 B1 B6 36.5(9) . . . . ?
B7 B1 B6 C19 136.7(11) . . . . ?
B7 B1 B6 B10 38.6(9) . . . . ?
B7 B1 B6 B5 102.0(10) . . . . ?
C31 C25 C26 C27 179.99(9) . . . . ?
C31 C25 C30 C29 -179.99(9) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 2375712'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2025-01-26 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H59 Er N4 O Si2'
_chemical_formula_sum            'C30 H59 Er N4 O Si2'
_chemical_formula_weight         715.25
_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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   10.9104(15)
_cell_length_b                   12.7977(18)
_cell_length_c                   14.5426(19)
_cell_angle_alpha                92.761(4)
_cell_angle_beta                 111.614(4)
_cell_angle_gamma                95.340(4)
_cell_volume                     1872.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      23.16
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.767
_shelx_estimated_absorpt_T_min   0.721
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1281 before and 0.0933 after correction.
The Ratio of minimum to maximum transmission is 0.5357.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1309
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            83582
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         2.301
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6708
_reflns_number_total             8593
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8593
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.055
_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)+(0.0425P)²+7.6899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1377
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C18 = N4A-C17A = N4-C17 = N4A-C18A = N4A-C16A = N4-C16
 1.47 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Si2 \\sim C24 \\sim C25 \\sim C26 \\sim C24A \\sim C25A \\sim C26A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C15 \\sim C16 \\sim C17 \\sim C18 \\sim N4 \\sim C16A \\sim C17A \\sim C18A
\\sim N4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O1 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C27A \\sim C28A \\sim C29A
\\sim C30A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Same fragment restrains
{C15, C16A, C17A, C18A, N4A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C15, C16, C17, C18, N4}
{O1, C27A, C28A, C29A, C30A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{O1, C27, C28, C29, C30}
{Si2, C24A, C25A, C26A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{Si2, C24, C25, C26}
5. Others
 Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(N4A)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(N4)=FVAR(1)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=1-FVAR(3)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B), C15(H15C,H15D),
 C16(H16A,H16B), C19(H19A,H19B), C23(H23A,H23B), C27(H27A,H27B), C28(H28A,H28B),
  C29(H29A,H29B), C30(H30A,H30B), C16A(H16C,H16D), C27A(H27C,H27D), C28A(H28C,
 H28D), C29A(H29C,H29D), C30A(H30C,H30D)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C24A(H24D,H24E,H24F), C25A(H25D,
 H25E,H25F), C26A(H26D,H26E,H26F)
;
_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 0.4802(6) 0.3896(5) 0.2052(5) 0.0452(14) Uani 1 1 d . . . . .
C2 C 0.5006(6) 0.4979(5) 0.2214(4) 0.0441(13) Uani 1 1 d . . . . .
C3 C 0.3757(6) 0.5405(5) 0.1973(4) 0.0423(13) Uani 1 1 d . . . . .
C4 C 0.3357(7) 0.6421(6) 0.1986(5) 0.0526(16) Uani 1 1 d . . . . .
H4 H 0.398600 0.701254 0.220721 0.063 Uiso 1 1 calc R U . . .
C5 C 0.2026(8) 0.6523(6) 0.1668(6) 0.0614(18) Uani 1 1 d . . . . .
H5 H 0.175773 0.719010 0.168001 0.074 Uiso 1 1 calc R U . . .
C6 C 0.1078(7) 0.5652(7) 0.1330(6) 0.0615(19) Uani 1 1 d . . . . .
H6 H 0.018360 0.574592 0.110421 0.074 Uiso 1 1 calc R U . . .
C7 C 0.1438(6) 0.4639(6) 0.1321(5) 0.0579(17) Uani 1 1 d . . . . .
H7 H 0.079570 0.405644 0.110370 0.070 Uiso 1 1 calc R U . . .
C8 C 0.2771(6) 0.4518(5) 0.1641(5) 0.0457(14) Uani 1 1 d . . . . .
C9 C 0.6338(6) 0.5624(5) 0.2603(6) 0.0553(17) Uani 1 1 d . . . . .
H9A H 0.626942 0.629474 0.231485 0.066 Uiso 1 1 calc R U . . .
H9B H 0.663447 0.576290 0.331742 0.066 Uiso 1 1 calc R U . . .
C10 C 0.8650(6) 0.5627(6) 0.2908(6) 0.064(2) Uani 1 1 d . . . . .
H10A H 0.885597 0.560478 0.360799 0.096 Uiso 1 1 calc R U . . .
H10B H 0.866673 0.634635 0.275094 0.096 Uiso 1 1 calc R U . . .
H10C H 0.929431 0.529679 0.272837 0.096 Uiso 1 1 calc R U . . .
C11 C 0.7021(7) 0.5068(6) 0.1279(6) 0.0585(18) Uani 1 1 d . . . . .
H11A H 0.736643 0.574562 0.114574 0.070 Uiso 1 1 calc R U . . .
H11B H 0.606592 0.497627 0.092594 0.070 Uiso 1 1 calc R U . . .
C12 C 0.7623(7) 0.4195(6) 0.0895(6) 0.0608(18) Uani 1 1 d . . . . .
H12A H 0.748727 0.427775 0.020552 0.073 Uiso 1 1 calc R U . . .
H12B H 0.857293 0.426859 0.127139 0.073 Uiso 1 1 calc R U . . .
C13 C 0.7882(10) 0.2363(7) 0.0799(7) 0.078(2) Uani 1 1 d . . . . .
H13A H 0.876394 0.250815 0.129366 0.117 Uiso 1 1 calc R U . . .
H13B H 0.791485 0.241742 0.015171 0.117 Uiso 1 1 calc R U . . .
H13C H 0.751415 0.166348 0.083906 0.117 Uiso 1 1 calc R U . . .
C14 C 0.5684(8) 0.2889(7) 0.0181(5) 0.073(2) Uani 1 1 d . . . . .
H14A H 0.530041 0.220413 0.024650 0.109 Uiso 1 1 calc R U . . .
H14B H 0.574500 0.289801 -0.046090 0.109 Uiso 1 1 calc R U . . .
H14C H 0.513532 0.340797 0.024944 0.109 Uiso 1 1 calc R U . . .
C15 C 0.2734(7) 0.2576(6) 0.1383(6) 0.0640(18) Uani 1 1 d D U . . .
H15A H 0.201121 0.247634 0.161910 0.077 Uiso 0.761(14) 1 calc R U P A 1
H15B H 0.334488 0.206760 0.166450 0.077 Uiso 0.761(14) 1 calc R U P A 1
H15C H 0.209832 0.243910 0.169811 0.077 Uiso 0.239(14) 1 calc R U P A 2
H15D H 0.336868 0.206737 0.157714 0.077 Uiso 0.239(14) 1 calc R U P A 2
C16 C 0.2184(19) 0.2399(10) 0.0242(8) 0.086(3) Uani 0.761(14) 1 d D U P A 1
H16A H 0.171387 0.298807 -0.003188 0.103 Uiso 0.761(14) 1 calc R U P A 1
H16B H 0.292073 0.238450 0.002232 0.103 Uiso 0.761(14) 1 calc R U P A 1
C17 C 0.2145(17) 0.0590(12) -0.0140(15) 0.147(6) Uani 0.761(14) 1 d D U P A 1
H17A H 0.258173 0.073151 -0.059331 0.220 Uiso 0.761(14) 1 calc R U P A 1
H17B H 0.161361 -0.008315 -0.033977 0.220 Uiso 0.761(14) 1 calc R U P A 1
H17C H 0.279775 0.058393 0.051742 0.220 Uiso 0.761(14) 1 calc R U P A 1
C18 C 0.0709(19) 0.1425(14) -0.1242(9) 0.139(6) Uani 0.761(14) 1 d D U P A 1
H18A H 0.043943 0.210499 -0.141352 0.209 Uiso 0.761(14) 1 calc R U P A 1
H18B H -0.004681 0.089803 -0.151316 0.209 Uiso 0.761(14) 1 calc R U P A 1
H18C H 0.136405 0.127406 -0.150991 0.209 Uiso 0.761(14) 1 calc R U P A 1
N4 N 0.1284(12) 0.1419(9) -0.0147(9) 0.112(3) Uani 0.761(14) 1 d D U P A 1
C19 C 0.9337(6) 0.3172(6) 0.3419(6) 0.0575(17) Uani 1 1 d . . . . .
H19A H 0.964871 0.345048 0.292516 0.069 Uiso 1 1 calc R U . . .
H19B H 0.958491 0.373072 0.395167 0.069 Uiso 1 1 calc R U . . .
C20 C 1.2212(9) 0.2648(10) 0.4303(10) 0.117(4) Uani 1 1 d . . . . .
H20A H 1.234277 0.297721 0.376114 0.176 Uiso 1 1 calc R U . . .
H20B H 1.272439 0.206512 0.445842 0.176 Uiso 1 1 calc R U . . .
H20C H 1.249296 0.315130 0.487374 0.176 Uiso 1 1 calc R U . . .
C21 C 1.0241(14) 0.1736(10) 0.5102(9) 0.125(4) Uani 1 1 d . . . . .
H21A H 1.109582 0.162359 0.557151 0.188 Uiso 1 1 calc R U . . .
H21B H 0.965087 0.109207 0.494860 0.188 Uiso 1 1 calc R U . . .
H21C H 0.988805 0.227150 0.538171 0.188 Uiso 1 1 calc R U . . .
C22 C 1.0096(11) 0.0962(9) 0.3063(9) 0.115(4) Uani 1 1 d . . . . .
H22A H 0.916754 0.070356 0.281313 0.172 Uiso 1 1 calc R U . . .
H22B H 1.060328 0.042791 0.340468 0.172 Uiso 1 1 calc R U . . .
H22C H 1.035218 0.113855 0.251978 0.172 Uiso 1 1 calc R U . . .
C23 C 0.6120(8) 0.1220(6) 0.2308(6) 0.067(2) Uani 1 1 d . . . . .
H23A H 0.533400 0.118712 0.170519 0.081 Uiso 1 1 calc R U . . .
H23B H 0.677973 0.092824 0.210441 0.081 Uiso 1 1 calc R U . . .
Er1 Er 0.68941(3) 0.30500(2) 0.26430(2) 0.04417(11) Uani 1 1 d . . . . .
N1 N 0.3417(5) 0.3637(4) 0.1699(4) 0.0458(12) Uani 1 1 d . . . . .
N2 N 0.7322(5) 0.5063(4) 0.2355(4) 0.0482(12) Uani 1 1 d . . . . .
N3 N 0.7042(6) 0.3133(5) 0.0970(4) 0.0570(14) Uani 1 1 d . . . . .
O1 O 0.6831(5) 0.3514(5) 0.4201(4) 0.0685(14) Uani 1 1 d D U . . .
C27 C 0.7985(14) 0.368(3) 0.5116(10) 0.081(4) Uani 0.323(18) 1 d D U P B 1
H27A H 0.846657 0.437442 0.516726 0.097 Uiso 0.323(18) 1 calc R U P B 1
H27B H 0.857529 0.315513 0.514219 0.097 Uiso 0.323(18) 1 calc R U P B 1
C28 C 0.750(2) 0.361(3) 0.5918(11) 0.085(4) Uani 0.323(18) 1 d D U P B 1
H28A H 0.805483 0.407756 0.649509 0.102 Uiso 0.323(18) 1 calc R U P B 1
H28B H 0.746672 0.289309 0.610869 0.102 Uiso 0.323(18) 1 calc R U P B 1
C29 C 0.603(3) 0.396(3) 0.5447(15) 0.083(4) Uani 0.323(18) 1 d D U P B 1
H29A H 0.543197 0.357852 0.569986 0.100 Uiso 0.323(18) 1 calc R U P B 1
H29B H 0.604847 0.470980 0.558941 0.100 Uiso 0.323(18) 1 calc R U P B 1
C30 C 0.5652(15) 0.369(3) 0.4401(14) 0.079(4) Uani 0.323(18) 1 d D U P B 1
H30A H 0.523576 0.425962 0.403337 0.094 Uiso 0.323(18) 1 calc R U P B 1
H30B H 0.501791 0.306013 0.419284 0.094 Uiso 0.323(18) 1 calc R U P B 1
Si1 Si 1.0415(2) 0.21653(18) 0.39438(18) 0.0656(6) Uani 1 1 d . . . . .
Si2 Si 0.5672(3) 0.0192(2) 0.3006(2) 0.0855(8) Uani 1 1 d D U . . .
C24 C 0.636(3) 0.0505(19) 0.4403(12) 0.115(6) Uani 0.60(3) 1 d D U P C 1
H24A H 0.730259 0.071585 0.463110 0.173 Uiso 0.60(3) 1 calc R U P C 1
H24B H 0.620098 -0.010974 0.471374 0.173 Uiso 0.60(3) 1 calc R U P C 1
H24C H 0.593838 0.106656 0.457168 0.173 Uiso 0.60(3) 1 calc R U P C 1
C25 C 0.3811(15) -0.013(2) 0.259(2) 0.122(7) Uani 0.60(3) 1 d D U P C 1
H25A H 0.341421 0.050339 0.259522 0.183 Uiso 0.60(3) 1 calc R U P C 1
H25B H 0.361064 -0.059474 0.302724 0.183 Uiso 0.60(3) 1 calc R U P C 1
H25C H 0.346354 -0.047591 0.192483 0.183 Uiso 0.60(3) 1 calc R U P C 1
C26 C 0.640(2) -0.1060(13) 0.2853(19) 0.109(6) Uani 0.60(3) 1 d D U P C 1
H26A H 0.605210 -0.132022 0.216446 0.164 Uiso 0.60(3) 1 calc R U P C 1
H26B H 0.616489 -0.158028 0.323309 0.164 Uiso 0.60(3) 1 calc R U P C 1
H26C H 0.734780 -0.091548 0.308328 0.164 Uiso 0.60(3) 1 calc R U P C 1
C16A C 0.201(6) 0.247(2) 0.0249(10) 0.090(4) Uani 0.239(14) 1 d D U P A 2
H16C H 0.122142 0.282421 0.008254 0.108 Uiso 0.239(14) 1 calc R U P A 2
H16D H 0.258578 0.282374 -0.004365 0.108 Uiso 0.239(14) 1 calc R U P A 2
C17A C 0.016(3) 0.125(4) -0.069(4) 0.125(8) Uani 0.239(14) 1 d D U P A 2
H17D H -0.022544 0.133780 -0.020418 0.188 Uiso 0.239(14) 1 calc R U P A 2
H17E H -0.013317 0.056102 -0.103698 0.188 Uiso 0.239(14) 1 calc R U P A 2
H17F H -0.009671 0.177280 -0.115813 0.188 Uiso 0.239(14) 1 calc R U P A 2
C18A C 0.165(5) 0.068(3) 0.059(3) 0.129(8) Uani 0.239(14) 1 d D U P A 2
H18D H 0.246722 0.036690 0.079774 0.194 Uiso 0.239(14) 1 calc R U P A 2
H18E H 0.091448 0.013911 0.033074 0.194 Uiso 0.239(14) 1 calc R U P A 2
H18F H 0.159889 0.108532 0.114066 0.194 Uiso 0.239(14) 1 calc R U P A 2
N4A N 0.163(3) 0.138(3) -0.020(2) 0.108(4) Uani 0.239(14) 1 d D U P A 2
C24A C 0.693(3) 0.035(3) 0.4335(15) 0.108(8) Uani 0.40(3) 1 d D U P C 2
H24D H 0.751417 -0.018831 0.442431 0.162 Uiso 0.40(3) 1 calc R U P C 2
H24E H 0.647167 0.027685 0.478460 0.162 Uiso 0.40(3) 1 calc R U P C 2
H24F H 0.743641 0.102909 0.446807 0.162 Uiso 0.40(3) 1 calc R U P C 2
C25A C 0.400(2) 0.033(3) 0.306(3) 0.113(8) Uani 0.40(3) 1 d D U P C 2
H25D H 0.410569 0.077196 0.364266 0.170 Uiso 0.40(3) 1 calc R U P C 2
H25E H 0.356883 -0.035315 0.308306 0.170 Uiso 0.40(3) 1 calc R U P C 2
H25F H 0.346290 0.063960 0.247963 0.170 Uiso 0.40(3) 1 calc R U P C 2
C26A C 0.579(4) -0.1183(15) 0.257(3) 0.123(8) Uani 0.40(3) 1 d D U P C 2
H26D H 0.497350 -0.145544 0.203579 0.184 Uiso 0.40(3) 1 calc R U P C 2
H26E H 0.595399 -0.162235 0.310522 0.184 Uiso 0.40(3) 1 calc R U P C 2
H26F H 0.650725 -0.117406 0.233151 0.184 Uiso 0.40(3) 1 calc R U P C 2
C27A C 0.7856(11) 0.4030(15) 0.5102(8) 0.082(3) Uani 0.677(18) 1 d D U P B 2
H27C H 0.825872 0.467993 0.496097 0.098 Uiso 0.677(18) 1 calc R U P B 2
H27D H 0.854215 0.357610 0.537426 0.098 Uiso 0.677(18) 1 calc R U P B 2
C28A C 0.7230(15) 0.4253(14) 0.5806(9) 0.088(3) Uani 0.677(18) 1 d D U P B 2
H28C H 0.698880 0.496471 0.578004 0.106 Uiso 0.677(18) 1 calc R U P B 2
H28D H 0.780945 0.415909 0.647824 0.106 Uiso 0.677(18) 1 calc R U P B 2
C29A C 0.5933(13) 0.3396(15) 0.5429(9) 0.085(3) Uani 0.677(18) 1 d D U P B 2
H29C H 0.613175 0.273155 0.571169 0.102 Uiso 0.677(18) 1 calc R U P B 2
H29D H 0.522030 0.364711 0.559305 0.102 Uiso 0.677(18) 1 calc R U P B 2
C30A C 0.5601(10) 0.3294(16) 0.4372(8) 0.079(3) Uani 0.677(18) 1 d D U P B 2
H30C H 0.498702 0.378894 0.405591 0.095 Uiso 0.677(18) 1 calc R U P B 2
H30D H 0.518435 0.258648 0.409587 0.095 Uiso 0.677(18) 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 1.379(9) . ?
C1 Er1 2.495(6) . ?
C1 N1 1.405(7) . ?
C2 C3 1.443(8) . ?
C2 C9 1.496(8) . ?
C3 C4 1.410(9) . ?
C3 C8 1.420(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(9) . ?
C8 N1 1.374(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N2 1.483(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 N2 1.469(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.530(11) . ?
C11 N2 1.475(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 N3 1.473(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 N3 1.479(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 N3 1.496(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 C16 1.539(13) . ?
C15 N1 1.452(8) . ?
C15 C16A 1.537(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N4 1.466(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 N4 1.480(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 N4 1.483(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 Er1 2.469(6) . ?
C19 Si1 1.827(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si1 1.868(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si1 1.865(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si1 1.875(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 Er1 2.378(7) . ?
C23 Si2 1.838(8) . ?
Er1 N2 2.656(5) . ?
Er1 N3 2.503(6) . ?
Er1 O1 2.342(5) . ?
O1 C27 1.446(12) . ?
O1 C30 1.455(12) . ?
O1 C27A 1.450(10) . ?
O1 C30A 1.458(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.451(16) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.607(18) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.435(15) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
Si2 C24 1.895(16) . ?
Si2 C25 1.890(15) . ?
Si2 C26 1.892(14) . ?
Si2 C24A 1.902(17) . ?
Si2 C25A 1.881(16) . ?
Si2 C26A 1.876(15) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A N4A 1.463(8) . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C17A N4A 1.477(8) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C18A N4A 1.474(8) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.456(14) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C28A C29A 1.608(16) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.440(13) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?

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 Er1 113.6(4) . . ?
C2 C1 N1 105.1(5) . . ?
N1 C1 Er1 140.8(4) . . ?
C1 C2 C3 110.5(5) . . ?
C1 C2 C9 124.8(6) . . ?
C3 C2 C9 124.7(6) . . ?
C4 C3 C2 135.7(6) . . ?
C4 C3 C8 119.0(6) . . ?
C8 C3 C2 105.3(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(7) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(7) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(7) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.5(7) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 C3 121.0(6) . . ?
N1 C8 C3 107.3(5) . . ?
N1 C8 C7 131.7(6) . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N2 C9 C2 110.6(5) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
N2 C11 C12 112.0(6) . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
N3 C12 C11 112.7(5) . . ?
N3 C12 H12A 109.1 . . ?
N3 C12 H12B 109.1 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H15A C15 H15B 108.2 . . ?
H15C C15 H15D 108.3 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
N1 C15 H15A 109.7 . . ?
N1 C15 H15B 109.7 . . ?
N1 C15 H15C 109.9 . . ?
N1 C15 H15D 109.9 . . ?
N1 C15 C16 109.8(7) . . ?
N1 C15 C16A 109.0(12) . . ?
C16A C15 H15C 109.9 . . ?
C16A C15 H15D 109.9 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N4 C16 C15 113.2(9) . . ?
N4 C16 H16A 108.9 . . ?
N4 C16 H16B 108.9 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
C16 N4 C17 105.7(14) . . ?
C16 N4 C18 106.9(11) . . ?
C17 N4 C18 95.3(13) . . ?
H19A C19 H19B 105.7 . . ?
Er1 C19 H19A 104.7 . . ?
Er1 C19 H19B 104.7 . . ?
Si1 C19 H19A 104.7 . . ?
Si1 C19 H19B 104.7 . . ?
Si1 C19 Er1 130.4(4) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H23A C23 H23B 105.2 . . ?
Er1 C23 H23A 103.4 . . ?
Er1 C23 H23B 103.4 . . ?
Si2 C23 H23A 103.4 . . ?
Si2 C23 H23B 103.4 . . ?
Si2 C23 Er1 135.2(5) . . ?
C1 Er1 N2 67.77(17) . . ?
C1 Er1 N3 90.2(2) . . ?
C19 Er1 C1 150.9(2) . . ?
C19 Er1 N2 84.7(2) . . ?
C19 Er1 N3 90.0(2) . . ?
C23 Er1 C1 103.1(2) . . ?
C23 Er1 C19 105.9(3) . . ?
C23 Er1 N2 160.5(2) . . ?
C23 Er1 N3 91.5(3) . . ?
N3 Er1 N2 71.85(19) . . ?
O1 Er1 C1 82.37(19) . . ?
O1 Er1 C19 89.2(2) . . ?
O1 Er1 C23 105.0(3) . . ?
O1 Er1 N2 91.21(19) . . ?
O1 Er1 N3 163.0(2) . . ?
C1 N1 C15 124.7(6) . . ?
C8 N1 C1 111.8(5) . . ?
C8 N1 C15 123.5(5) . . ?
C9 N2 Er1 107.2(4) . . ?
C10 N2 C9 108.4(5) . . ?
C10 N2 C11 109.5(5) . . ?
C10 N2 Er1 117.8(4) . . ?
C11 N2 C9 108.8(5) . . ?
C11 N2 Er1 104.9(4) . . ?
C12 N3 C13 108.2(6) . . ?
C12 N3 C14 109.9(6) . . ?
C12 N3 Er1 109.4(4) . . ?
C13 N3 C14 107.9(7) . . ?
C13 N3 Er1 111.9(5) . . ?
C14 N3 Er1 109.5(4) . . ?
C27 O1 Er1 124.4(8) . . ?
C27 O1 C30 109.6(9) . . ?
C30 O1 Er1 126.0(8) . . ?
C27A O1 Er1 130.8(6) . . ?
C27A O1 C30A 109.2(7) . . ?
C30A O1 Er1 120.1(5) . . ?
O1 C27 H27A 110.4 . . ?
O1 C27 H27B 110.4 . . ?
O1 C27 C28 106.6(11) . . ?
H27A C27 H27B 108.6 . . ?
C28 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
C27 C28 H28A 111.1 . . ?
C27 C28 H28B 111.1 . . ?
C27 C28 C29 103.3(13) . . ?
H28A C28 H28B 109.1 . . ?
C29 C28 H28A 111.1 . . ?
C29 C28 H28B 111.1 . . ?
C28 C29 H29A 111.0 . . ?
C28 C29 H29B 111.0 . . ?
H29A C29 H29B 109.0 . . ?
C30 C29 C28 103.6(12) . . ?
C30 C29 H29A 111.0 . . ?
C30 C29 H29B 111.0 . . ?
O1 C30 H30A 109.9 . . ?
O1 C30 H30B 109.9 . . ?
C29 C30 O1 108.7(10) . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C19 Si1 C20 112.5(5) . . ?
C19 Si1 C21 111.6(5) . . ?
C19 Si1 C22 113.3(4) . . ?
C20 Si1 C22 105.5(5) . . ?
C21 Si1 C20 105.6(6) . . ?
C21 Si1 C22 107.9(6) . . ?
C23 Si2 C24 115.0(8) . . ?
C23 Si2 C25 111.7(7) . . ?
C23 Si2 C26 111.0(8) . . ?
C23 Si2 C24A 109.3(11) . . ?
C23 Si2 C25A 110.6(10) . . ?
C23 Si2 C26A 114.3(12) . . ?
C25 Si2 C24 107.7(10) . . ?
C25 Si2 C26 108.2(9) . . ?
C26 Si2 C24 102.6(9) . . ?
C25A Si2 C24A 107.3(11) . . ?
C26A Si2 C24A 102.7(10) . . ?
C26A Si2 C25A 112.0(12) . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C16A H16C 108.7 . . ?
C15 C16A H16D 108.7 . . ?
H16C C16A H16D 107.6 . . ?
N4A C16A C15 114.4(14) . . ?
N4A C16A H16C 108.7 . . ?
N4A C16A H16D 108.7 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N4A C17A H17D 109.5 . . ?
N4A C17A H17E 109.5 . . ?
N4A C17A H17F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N4A C18A H18D 109.5 . . ?
N4A C18A H18E 109.5 . . ?
N4A C18A H18F 109.5 . . ?
C16A N4A C17A 106.3(19) . . ?
C16A N4A C18A 108.8(15) . . ?
C18A N4A C17A 95.3(17) . . ?
Si2 C24A H24D 109.5 . . ?
Si2 C24A H24E 109.5 . . ?
Si2 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
Si2 C25A H25D 109.5 . . ?
Si2 C25A H25E 109.5 . . ?
Si2 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
Si2 C26A H26D 109.5 . . ?
Si2 C26A H26E 109.5 . . ?
Si2 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
O1 C27A H27C 110.2 . . ?
O1 C27A H27D 110.2 . . ?
O1 C27A C28A 107.5(9) . . ?
H27C C27A H27D 108.5 . . ?
C28A C27A H27C 110.2 . . ?
C28A C27A H27D 110.2 . . ?
C27A C28A H28C 111.2 . . ?
C27A C28A H28D 111.2 . . ?
C27A C28A C29A 102.8(10) . . ?
H28C C28A H28D 109.1 . . ?
C29A C28A H28C 111.2 . . ?
C29A C28A H28D 111.2 . . ?
C28A C29A H29C 111.4 . . ?
C28A C29A H29D 111.4 . . ?
H29C C29A H29D 109.2 . . ?
C30A C29A C28A 102.1(10) . . ?
C30A C29A H29C 111.4 . . ?
C30A C29A H29D 111.4 . . ?
O1 C30A H30C 110.2 . . ?
O1 C30A H30D 110.2 . . ?
C29A C30A O1 107.5(8) . . ?
C29A C30A H30C 110.2 . . ?
C29A C30A H30D 110.2 . . ?
H30C C30A H30D 108.5 . . ?

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 -179.8(7) . . . . ?
C1 C2 C3 C8 -0.8(7) . . . . ?
C1 C2 C9 N2 26.5(10) . . . . ?
C2 C1 N1 C8 -0.1(7) . . . . ?
C2 C1 N1 C15 176.9(6) . . . . ?
C2 C3 C4 C5 178.2(7) . . . . ?
C2 C3 C8 C7 -178.3(6) . . . . ?
C2 C3 C8 N1 0.7(7) . . . . ?
C2 C9 N2 C10 -169.3(6) . . . . ?
C2 C9 N2 C11 71.7(7) . . . . ?
C2 C9 N2 Er1 -41.3(6) . . . . ?
C3 C2 C9 N2 -154.7(6) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C3 C8 N1 C1 -0.3(7) . . . . ?
C3 C8 N1 C15 -177.5(6) . . . . ?
C4 C3 C8 C7 0.9(9) . . . . ?
C4 C3 C8 N1 179.8(5) . . . . ?
C4 C5 C6 C7 1.5(11) . . . . ?
C5 C6 C7 C8 -1.2(11) . . . . ?
C6 C7 C8 C3 0.0(10) . . . . ?
C6 C7 C8 N1 -178.6(7) . . . . ?
C7 C8 N1 C1 178.4(7) . . . . ?
C7 C8 N1 C15 1.3(11) . . . . ?
C8 C3 C4 C5 -0.6(9) . . . . ?
C9 C2 C3 C4 1.3(12) . . . . ?
C9 C2 C3 C8 -179.7(6) . . . . ?
C11 C12 N3 C13 -167.4(6) . . . . ?
C11 C12 N3 C14 74.9(8) . . . . ?
C11 C12 N3 Er1 -45.3(7) . . . . ?
C12 C11 N2 C9 -159.1(5) . . . . ?
C12 C11 N2 C10 82.7(7) . . . . ?
C12 C11 N2 Er1 -44.6(6) . . . . ?
C15 C16 N4 C17 -86(2) . . . . ?
C15 C16 N4 C18 173.0(14) . . . . ?
C15 C16A N4A C17A 119(4) . . . . ?
C15 C16A N4A C18A 18(5) . . . . ?
C16 C15 N1 C1 -100.3(11) . . . . ?
C16 C15 N1 C8 76.4(12) . . . . ?
Er1 C1 C2 C3 -172.7(4) . . . . ?
Er1 C1 C2 C9 6.3(8) . . . . ?
Er1 C1 N1 C8 170.1(5) . . . . ?
Er1 C1 N1 C15 -12.8(11) . . . . ?
Er1 C19 Si1 C20 173.2(6) . . . . ?
Er1 C19 Si1 C21 -68.3(7) . . . . ?
Er1 C19 Si1 C22 53.7(7) . . . . ?
Er1 C23 Si2 C24 -19.4(12) . . . . ?
Er1 C23 Si2 C25 103.8(14) . . . . ?
Er1 C23 Si2 C26 -135.4(10) . . . . ?
Er1 C23 Si2 C24A -41.8(15) . . . . ?
Er1 C23 Si2 C25A 76.2(17) . . . . ?
Er1 C23 Si2 C26A -156.2(14) . . . . ?
Er1 O1 C27 C28 -161.6(17) . . . . ?
Er1 O1 C30 C29 180.0(18) . . . . ?
Er1 O1 C27A C28A 172.4(9) . . . . ?
Er1 O1 C30A C29A 164.9(9) . . . . ?
N1 C1 C2 C3 0.6(7) . . . . ?
N1 C1 C2 C9 179.5(6) . . . . ?
N1 C15 C16 N4 -169.9(12) . . . . ?
N1 C15 C16A N4A 162(3) . . . . ?
N2 C11 C12 N3 65.1(8) . . . . ?
O1 C27 C28 C29 -28(3) . . . . ?
O1 C27A C28A C29A 23.9(17) . . . . ?
C27 O1 C30 C29 -1(3) . . . . ?
C27 C28 C29 C30 27(3) . . . . ?
C28 C29 C30 O1 -16(3) . . . . ?
C30 O1 C27 C28 19(3) . . . . ?
C16A C15 N1 C1 -109(3) . . . . ?
C16A C15 N1 C8 68(3) . . . . ?
C27A O1 C30A C29A -15.8(16) . . . . ?
C27A C28A C29A C30A -32.7(17) . . . . ?
C28A C29A C30A O1 29.2(16) . . . . ?
C30A O1 C27A C28A -6.8(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1d
_database_code_depnum_ccdc_archive 'CCDC 2375713'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2025-01-26 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H59 N4 O Si2 Y'
_chemical_formula_sum            'C30 H59 N4 O Si2 Y'
_chemical_formula_weight         636.90
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   10.9337(3)
_cell_length_b                   12.8057(5)
_cell_length_c                   14.5859(6)
_cell_angle_alpha                92.758(2)
_cell_angle_beta                 111.6680(10)
_cell_angle_gamma                95.4420(10)
_cell_volume                     1881.72(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7168
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0988 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.7163.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1549
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            72979
_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         27.500
_diffrn_reflns_theta_min         2.019
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5558
_reflns_number_total             8634
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8634
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.037
_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)+(0.0472P)²+0.7637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1216
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C17 = N4A-C18A = N4A-C17A = N4-C18 = N4-C16 = N4A-C16A
 1.47 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O1 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C27A \\sim C28A \\sim C29A
\\sim C30A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C15 \\sim C16 \\sim C17 \\sim C18 \\sim N4 \\sim C16A \\sim C17A \\sim C18A
\\sim N4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Si2 \\sim C24 \\sim C25 \\sim C26 \\sim C24A \\sim C25A \\sim C26A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Same fragment restrains
{C15, C16A, C17A, C18A, N4A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C15, C16, C17, C18, N4}
{O1, C27A, C28A, C29A, C30A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{O1, C27, C28, C29, C30}
{Si2, C24A, C25A, C26A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{Si2, C24, C25, C26}
5. Others
 Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(N4A)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(N4)=FVAR(1)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=1-FVAR(3)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B), C15(H15C,H15D),
 C16(H16A,H16B), C19(H19A,H19B), C23(H23A,H23B), C27(H27A,H27B), C28(H28A,H28B),
  C29(H29A,H29B), C30(H30A,H30B), C16A(H16C,H16D), C27A(H27C,H27D), C28A(H28C,
 H28D), C29A(H29C,H29D), C30A(H30C,H30D)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C24A(H24D,H24E,H24F), C25A(H25D,
 H25E,H25F), C26A(H26D,H26E,H26F)
;
_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 0.5213(3) 0.6104(3) 0.7942(2) 0.0535(8) Uani 1 1 d . . . . .
C2 C 0.5012(3) 0.5016(2) 0.7784(2) 0.0502(7) Uani 1 1 d . . . . .
C3 C 0.6242(3) 0.4598(2) 0.8025(2) 0.0478(7) Uani 1 1 d . . . . .
C4 C 0.6632(3) 0.3591(3) 0.8009(2) 0.0580(8) Uani 1 1 d . . . . .
H4 H 0.599922 0.300178 0.778345 0.070 Uiso 1 1 calc R U . . .
C5 C 0.7963(4) 0.3480(3) 0.8330(3) 0.0664(9) Uani 1 1 d . . . . .
H5 H 0.822644 0.281116 0.832116 0.080 Uiso 1 1 calc R U . . .
C6 C 0.8917(3) 0.4355(3) 0.8667(3) 0.0681(10) Uani 1 1 d . . . . .
H6 H 0.980918 0.425983 0.888859 0.082 Uiso 1 1 calc R U . . .
C7 C 0.8574(3) 0.5353(3) 0.8681(2) 0.0621(9) Uani 1 1 d . . . . .
H7 H 0.922060 0.593286 0.890191 0.075 Uiso 1 1 calc R U . . .
C8 C 0.7230(3) 0.5481(3) 0.8355(2) 0.0506(7) Uani 1 1 d . . . . .
C9 C 0.3671(3) 0.4386(3) 0.7395(3) 0.0612(9) Uani 1 1 d . . . . .
H9A H 0.337024 0.425706 0.668082 0.073 Uiso 1 1 calc R U . . .
H9B H 0.373258 0.370963 0.767111 0.073 Uiso 1 1 calc R U . . .
C10 C 0.1357(3) 0.4369(3) 0.7093(3) 0.0761(11) Uani 1 1 d . . . . .
H10A H 0.070990 0.469747 0.726689 0.114 Uiso 1 1 calc R U . . .
H10B H 0.134149 0.365070 0.725269 0.114 Uiso 1 1 calc R U . . .
H10C H 0.115592 0.438742 0.639530 0.114 Uiso 1 1 calc R U . . .
C11 C 0.2982(3) 0.4942(3) 0.8728(3) 0.0652(9) Uani 1 1 d . . . . .
H11A H 0.393520 0.504418 0.908507 0.078 Uiso 1 1 calc R U . . .
H11B H 0.264457 0.426331 0.886322 0.078 Uiso 1 1 calc R U . . .
C12 C 0.2374(4) 0.5795(3) 0.9097(3) 0.0677(9) Uani 1 1 d . . . . .
H12A H 0.142937 0.572150 0.870764 0.081 Uiso 1 1 calc R U . . .
H12B H 0.248908 0.570577 0.977972 0.081 Uiso 1 1 calc R U . . .
C13 C 0.2121(4) 0.7628(3) 0.9213(3) 0.0869(12) Uani 1 1 d . . . . .
H13A H 0.251155 0.833147 0.920994 0.130 Uiso 1 1 calc R U . . .
H13B H 0.205058 0.754463 0.984265 0.130 Uiso 1 1 calc R U . . .
H13C H 0.125408 0.750506 0.869816 0.130 Uiso 1 1 calc R U . . .
C14 C 0.4313(4) 0.7100(4) 0.9817(3) 0.0824(12) Uani 1 1 d . . . . .
H14A H 0.487657 0.661754 0.970730 0.124 Uiso 1 1 calc R U . . .
H14B H 0.426761 0.702716 1.045561 0.124 Uiso 1 1 calc R U . . .
H14C H 0.466806 0.780764 0.978996 0.124 Uiso 1 1 calc R U . . .
C15 C 0.7282(3) 0.7421(3) 0.8622(3) 0.0671(9) Uani 1 1 d D U . . .
H15A H 0.667621 0.792955 0.833537 0.081 Uiso 0.804(8) 1 calc R U P A 1
H15B H 0.801005 0.752011 0.839475 0.081 Uiso 0.804(8) 1 calc R U P A 1
H15C H 0.664438 0.792589 0.842892 0.081 Uiso 0.196(8) 1 calc R U P A 2
H15D H 0.790686 0.756083 0.830091 0.081 Uiso 0.196(8) 1 calc R U P A 2
C16 C 0.7818(9) 0.7609(6) 0.9755(4) 0.0899(19) Uani 0.804(8) 1 d D U P A 1
H16A H 0.707848 0.763420 0.996787 0.108 Uiso 0.804(8) 1 calc R U P A 1
H16B H 0.827960 0.702110 1.003735 0.108 Uiso 0.804(8) 1 calc R U P A 1
C17 C 0.9334(10) 0.8556(7) 1.1237(5) 0.188(4) Uani 0.804(8) 1 d D U P A 1
H17A H 0.867188 0.861095 1.151682 0.282 Uiso 0.804(8) 1 calc R U P A 1
H17B H 1.002076 0.913813 1.150767 0.282 Uiso 0.804(8) 1 calc R U P A 1
H17C H 0.970815 0.790772 1.139221 0.282 Uiso 0.804(8) 1 calc R U P A 1
C18 C 0.7835(9) 0.9367(7) 1.0173(8) 0.197(5) Uani 0.804(8) 1 d D U P A 1
H18A H 0.708932 0.931310 0.955532 0.296 Uiso 0.804(8) 1 calc R U P A 1
H18B H 0.831752 1.005835 1.028957 0.296 Uiso 0.804(8) 1 calc R U P A 1
H18C H 0.752855 0.924588 1.070055 0.296 Uiso 0.804(8) 1 calc R U P A 1
N4 N 0.8711(7) 0.8574(5) 1.0130(5) 0.133(2) Uani 0.804(8) 1 d D U P A 1
C19 C 0.0655(3) 0.6821(3) 0.6568(3) 0.0656(9) Uani 1 1 d . . . . .
H19A H 0.041168 0.626949 0.603108 0.079 Uiso 1 1 calc R U . . .
H19B H 0.034150 0.653109 0.705554 0.079 Uiso 1 1 calc R U . . .
C20 C -0.2233(4) 0.7362(4) 0.5680(5) 0.127(2) Uani 1 1 d . . . . .
H20A H -0.252919 0.690091 0.508066 0.191 Uiso 1 1 calc R U . . .
H20B H -0.272803 0.795538 0.557000 0.191 Uiso 1 1 calc R U . . .
H20C H -0.236852 0.698842 0.619599 0.191 Uiso 1 1 calc R U . . .
C21 C -0.0096(5) 0.9012(4) 0.6939(4) 0.1230(19) Uani 1 1 d . . . . .
H21A H -0.013736 0.879950 0.755033 0.185 Uiso 1 1 calc R U . . .
H21B H -0.075035 0.947835 0.666320 0.185 Uiso 1 1 calc R U . . .
H21C H 0.076953 0.936912 0.706180 0.185 Uiso 1 1 calc R U . . .
C22 C -0.0247(6) 0.8268(5) 0.4906(4) 0.133(2) Uani 1 1 d . . . . .
H22A H 0.066276 0.852563 0.504737 0.200 Uiso 1 1 calc R U . . .
H22B H -0.079059 0.881977 0.467131 0.200 Uiso 1 1 calc R U . . .
H22C H -0.052327 0.768401 0.440835 0.200 Uiso 1 1 calc R U . . .
C23 C 0.3898(4) 0.8798(3) 0.7697(3) 0.0798(11) Uani 1 1 d . . . . .
H23A H 0.324322 0.908873 0.790402 0.096 Uiso 1 1 calc R U . . .
H23B H 0.468433 0.882686 0.829668 0.096 Uiso 1 1 calc R U . . .
N1 N 0.6597(2) 0.6364(2) 0.82957(19) 0.0528(6) Uani 1 1 d . . . . .
N2 N 0.2689(2) 0.4941(2) 0.7652(2) 0.0558(7) Uani 1 1 d . . . . .
N3 N 0.2965(3) 0.6863(2) 0.90394(19) 0.0613(7) Uani 1 1 d . . . . .
O1 O 0.3158(2) 0.6489(2) 0.57900(16) 0.0735(7) Uani 1 1 d D U . . .
C27 C 0.2157(6) 0.5961(8) 0.4891(4) 0.088(2) Uani 0.673(10) 1 d D U P B 1
H27A H 0.176000 0.531150 0.503664 0.105 Uiso 0.673(10) 1 calc R U P B 1
H27B H 0.146368 0.640640 0.461515 0.105 Uiso 0.673(10) 1 calc R U P B 1
C28 C 0.2749(8) 0.5733(8) 0.4190(5) 0.100(2) Uani 0.673(10) 1 d D U P B 1
H28A H 0.215936 0.581916 0.352063 0.120 Uiso 0.673(10) 1 calc R U P B 1
H28B H 0.299648 0.502423 0.422027 0.120 Uiso 0.673(10) 1 calc R U P B 1
C29 C 0.4028(7) 0.6598(8) 0.4556(5) 0.094(2) Uani 0.673(10) 1 d D U P B 1
H29A H 0.473294 0.635761 0.437762 0.113 Uiso 0.673(10) 1 calc R U P B 1
H29B H 0.381304 0.726075 0.427741 0.113 Uiso 0.673(10) 1 calc R U P B 1
C30 C 0.4396(5) 0.6700(8) 0.5614(5) 0.084(2) Uani 0.673(10) 1 d D U P B 1
H30A H 0.482505 0.740450 0.588934 0.100 Uiso 0.673(10) 1 calc R U P B 1
H30B H 0.500073 0.619774 0.592040 0.100 Uiso 0.673(10) 1 calc R U P B 1
Si1 Si -0.04245(10) 0.78326(9) 0.60544(9) 0.0746(3) Uani 1 1 d . . . . .
Si2 Si 0.43431(13) 0.98232(10) 0.70114(11) 0.0966(4) Uani 1 1 d D U . . .
C24 C 0.3132(19) 0.9572(17) 0.5665(8) 0.128(5) Uani 0.46(2) 1 d D U P C 1
H24A H 0.315566 0.887038 0.541404 0.193 Uiso 0.46(2) 1 calc R U P C 1
H24B H 0.337979 1.007029 0.527493 0.193 Uiso 0.46(2) 1 calc R U P C 1
H24C H 0.225120 0.964828 0.563077 0.193 Uiso 0.46(2) 1 calc R U P C 1
C25 C 0.416(2) 1.1200(9) 0.7360(17) 0.149(6) Uani 0.46(2) 1 d D U P C 1
H25A H 0.331066 1.121842 0.741190 0.224 Uiso 0.46(2) 1 calc R U P C 1
H25B H 0.422075 1.164200 0.686170 0.224 Uiso 0.46(2) 1 calc R U P C 1
H25C H 0.484854 1.144942 0.798517 0.224 Uiso 0.46(2) 1 calc R U P C 1
C26 C 0.6030(13) 0.9730(19) 0.6988(17) 0.134(5) Uani 0.46(2) 1 d D U P C 1
H26A H 0.667164 0.978920 0.765383 0.200 Uiso 0.46(2) 1 calc R U P C 1
H26B H 0.624885 1.028919 0.663878 0.200 Uiso 0.46(2) 1 calc R U P C 1
H26C H 0.603394 0.906381 0.665819 0.200 Uiso 0.46(2) 1 calc R U P C 1
Y1 Y 0.31076(3) 0.69542(2) 0.73532(2) 0.04829(11) Uani 1 1 d . . . . .
C16A C 0.802(4) 0.7560(19) 0.9740(8) 0.101(4) Uani 0.196(8) 1 d D U P A 2
H16C H 0.745400 0.722101 1.004670 0.121 Uiso 0.196(8) 1 calc R U P A 2
H16D H 0.880127 0.719678 0.990457 0.121 Uiso 0.196(8) 1 calc R U P A 2
C17A C 0.833(3) 0.941(2) 0.943(2) 0.162(8) Uani 0.196(8) 1 d D U P A 2
H17D H 0.904372 0.938322 0.920318 0.243 Uiso 0.196(8) 1 calc R U P A 2
H17E H 0.838429 1.010853 0.973592 0.243 Uiso 0.196(8) 1 calc R U P A 2
H17F H 0.749816 0.925651 0.888218 0.243 Uiso 0.196(8) 1 calc R U P A 2
C18A C 0.988(2) 0.872(2) 1.052(3) 0.153(8) Uani 0.196(8) 1 d D U P A 2
H18D H 1.024775 0.878998 1.123379 0.229 Uiso 0.196(8) 1 calc R U P A 2
H18E H 1.021352 0.932344 1.028091 0.229 Uiso 0.196(8) 1 calc R U P A 2
H18F H 1.013873 0.809522 1.028577 0.229 Uiso 0.196(8) 1 calc R U P A 2
N4A N 0.842(2) 0.864(2) 1.0165(16) 0.125(4) Uani 0.196(8) 1 d D U P A 2
C24A C 0.373(2) 0.9508(15) 0.5624(7) 0.143(5) Uani 0.54(2) 1 d D U P C 2
H24D H 0.429380 0.905540 0.547066 0.214 Uiso 0.54(2) 1 calc R U P C 2
H24E H 0.374684 1.014822 0.531078 0.214 Uiso 0.54(2) 1 calc R U P C 2
H24F H 0.283963 0.915867 0.538636 0.214 Uiso 0.54(2) 1 calc R U P C 2
C25A C 0.3577(16) 1.1052(8) 0.7152(14) 0.124(4) Uani 0.54(2) 1 d D U P C 2
H25D H 0.262881 1.089352 0.689728 0.186 Uiso 0.54(2) 1 calc R U P C 2
H25E H 0.382256 1.158537 0.679011 0.186 Uiso 0.54(2) 1 calc R U P C 2
H25F H 0.388864 1.130270 0.783993 0.186 Uiso 0.54(2) 1 calc R U P C 2
C26A C 0.6179(8) 1.0276(16) 0.7482(17) 0.142(5) Uani 0.54(2) 1 d D U P C 2
H26D H 0.648769 1.052291 0.817082 0.214 Uiso 0.54(2) 1 calc R U P C 2
H26E H 0.634239 1.083646 0.711305 0.214 Uiso 0.54(2) 1 calc R U P C 2
H26F H 0.664059 0.969802 0.740250 0.214 Uiso 0.54(2) 1 calc R U P C 2
C27A C 0.2022(9) 0.6340(18) 0.4880(7) 0.092(3) Uani 0.327(10) 1 d D U P B 2
H27C H 0.152350 0.565551 0.482308 0.110 Uiso 0.327(10) 1 calc R U P B 2
H27D H 0.144701 0.687751 0.486032 0.110 Uiso 0.327(10) 1 calc R U P B 2
C28A C 0.2487(12) 0.6409(17) 0.4093(7) 0.098(3) Uani 0.327(10) 1 d D U P B 2
H28C H 0.256171 0.712838 0.392071 0.117 Uiso 0.327(10) 1 calc R U P B 2
H28D H 0.190736 0.596111 0.350931 0.117 Uiso 0.327(10) 1 calc R U P B 2
C29A C 0.3917(16) 0.6002(16) 0.4555(9) 0.096(3) Uani 0.327(10) 1 d D U P B 2
H29C H 0.385443 0.525003 0.439564 0.115 Uiso 0.327(10) 1 calc R U P B 2
H29D H 0.453573 0.636284 0.430606 0.115 Uiso 0.327(10) 1 calc R U P B 2
C30A C 0.4327(10) 0.6248(17) 0.5599(9) 0.087(3) Uani 0.327(10) 1 d D U P B 2
H30C H 0.500802 0.684845 0.582098 0.104 Uiso 0.327(10) 1 calc R U P B 2
H30D H 0.468355 0.565274 0.595000 0.104 Uiso 0.327(10) 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 1.384(4) . ?
C1 N1 1.406(4) . ?
C1 Y1 2.516(3) . ?
C2 C3 1.422(4) . ?
C2 C9 1.496(4) . ?
C3 C4 1.397(4) . ?
C3 C8 1.418(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.397(4) . ?
C8 N1 1.371(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N2 1.489(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 N2 1.478(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.507(5) . ?
C11 N2 1.481(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 N3 1.477(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 N3 1.481(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 N3 1.483(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 C16 1.533(6) . ?
C15 N1 1.450(4) . ?
C15 C16A 1.521(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N4 1.445(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 N4 1.505(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 N4 1.475(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 Si1 1.834(4) . ?
C19 Y1 2.482(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si1 1.875(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si1 1.856(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si1 1.860(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 Si2 1.824(4) . ?
C23 Y1 2.398(4) . ?
N2 Y1 2.660(3) . ?
N3 Y1 2.529(3) . ?
O1 C27 1.446(6) . ?
O1 C30 1.470(5) . ?
O1 Y1 2.351(2) . ?
O1 C27A 1.433(8) . ?
O1 C30A 1.461(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.430(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.602(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.441(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
Si2 C24 1.911(9) . ?
Si2 C25 1.861(9) . ?
Si2 C26 1.872(8) . ?
Si2 C24A 1.891(9) . ?
Si2 C25A 1.889(8) . ?
Si2 C26A 1.887(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A N4A 1.444(7) . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C17A N4A 1.478(8) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C18A N4A 1.477(8) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.421(10) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C28A C29A 1.606(10) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.429(9) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?

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 N1 104.9(3) . . ?
C2 C1 Y1 113.8(2) . . ?
N1 C1 Y1 140.8(2) . . ?
C1 C2 C3 110.7(3) . . ?
C1 C2 C9 123.7(3) . . ?
C3 C2 C9 125.6(3) . . ?
C4 C3 C2 135.5(3) . . ?
C4 C3 C8 118.9(3) . . ?
C8 C3 C2 105.6(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.5(3) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 C3 120.9(3) . . ?
N1 C8 C3 107.5(3) . . ?
N1 C8 C7 131.6(3) . . ?
C2 C9 H9A 109.3 . . ?
C2 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N2 C9 C2 111.5(3) . . ?
N2 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
N2 C11 C12 112.1(3) . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
N3 C12 C11 112.7(3) . . ?
N3 C12 H12A 109.1 . . ?
N3 C12 H12B 109.1 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H15A C15 H15B 108.1 . . ?
H15C C15 H15D 108.0 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.4 . . ?
N1 C15 H15D 109.4 . . ?
N1 C15 C16 110.8(3) . . ?
N1 C15 C16A 111.3(9) . . ?
C16A C15 H15C 109.4 . . ?
C16A C15 H15D 109.4 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N4 C16 C15 113.0(5) . . ?
N4 C16 H16A 109.0 . . ?
N4 C16 H16B 109.0 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
C16 N4 C17 106.8(6) . . ?
C16 N4 C18 103.9(8) . . ?
C18 N4 C17 94.3(7) . . ?
H19A C19 H19B 105.7 . . ?
Si1 C19 H19A 104.7 . . ?
Si1 C19 H19B 104.7 . . ?
Si1 C19 Y1 130.18(18) . . ?
Y1 C19 H19A 104.7 . . ?
Y1 C19 H19B 104.7 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H23A C23 H23B 105.2 . . ?
Si2 C23 H23A 103.3 . . ?
Si2 C23 H23B 103.3 . . ?
Si2 C23 Y1 135.4(2) . . ?
Y1 C23 H23A 103.3 . . ?
Y1 C23 H23B 103.3 . . ?
C1 N1 C15 124.8(3) . . ?
C8 N1 C1 111.3(2) . . ?
C8 N1 C15 123.8(3) . . ?
C9 N2 Y1 106.77(18) . . ?
C10 N2 C9 108.0(3) . . ?
C10 N2 C11 109.5(3) . . ?
C10 N2 Y1 117.6(2) . . ?
C11 N2 C9 109.8(3) . . ?
C11 N2 Y1 104.99(19) . . ?
C12 N3 C13 108.1(3) . . ?
C12 N3 C14 110.4(3) . . ?
C12 N3 Y1 108.65(19) . . ?
C13 N3 C14 108.5(3) . . ?
C13 N3 Y1 111.9(2) . . ?
C14 N3 Y1 109.3(2) . . ?
C27 O1 C30 107.9(4) . . ?
C27 O1 Y1 131.8(3) . . ?
C30 O1 Y1 120.2(3) . . ?
C27A O1 Y1 124.8(5) . . ?
C27A O1 C30A 109.4(7) . . ?
C30A O1 Y1 125.7(5) . . ?
O1 C27 H27A 109.8 . . ?
O1 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 O1 109.4(5) . . ?
C28 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
C27 C28 H28A 111.4 . . ?
C27 C28 H28B 111.4 . . ?
C27 C28 C29 101.9(5) . . ?
H28A C28 H28B 109.3 . . ?
C29 C28 H28A 111.4 . . ?
C29 C28 H28B 111.4 . . ?
C28 C29 H29A 111.2 . . ?
C28 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
C30 C29 C28 102.7(5) . . ?
C30 C29 H29A 111.2 . . ?
C30 C29 H29B 111.2 . . ?
O1 C30 H30A 110.5 . . ?
O1 C30 H30B 110.5 . . ?
C29 C30 O1 106.3(4) . . ?
C29 C30 H30A 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
C19 Si1 C20 113.4(2) . . ?
C19 Si1 C21 112.9(2) . . ?
C19 Si1 C22 111.3(2) . . ?
C21 Si1 C20 105.5(2) . . ?
C21 Si1 C22 108.2(3) . . ?
C22 Si1 C20 105.0(3) . . ?
C23 Si2 C24 107.5(7) . . ?
C23 Si2 C25 117.0(8) . . ?
C23 Si2 C26 111.2(5) . . ?
C23 Si2 C24A 115.7(6) . . ?
C23 Si2 C25A 110.4(6) . . ?
C23 Si2 C26A 113.6(5) . . ?
C25 Si2 C24 103.1(7) . . ?
C25 Si2 C26 111.1(7) . . ?
C26 Si2 C24 106.0(6) . . ?
C25A Si2 C24A 103.6(6) . . ?
C26A Si2 C24A 108.2(6) . . ?
C26A Si2 C25A 104.3(6) . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 Y1 N2 67.63(9) . . ?
C1 Y1 N3 90.19(10) . . ?
C19 Y1 C1 150.62(11) . . ?
C19 Y1 N2 84.74(10) . . ?
C19 Y1 N3 90.23(11) . . ?
C23 Y1 C1 102.93(12) . . ?
C23 Y1 C19 106.43(13) . . ?
C23 Y1 N2 159.89(12) . . ?
C23 Y1 N3 91.53(12) . . ?
N3 Y1 N2 71.38(9) . . ?
O1 Y1 C1 82.41(9) . . ?
O1 Y1 C19 88.76(10) . . ?
O1 Y1 C23 105.18(12) . . ?
O1 Y1 N2 91.47(9) . . ?
O1 Y1 N3 162.84(9) . . ?
C15 C16A H16C 108.5 . . ?
C15 C16A H16D 108.5 . . ?
H16C C16A H16D 107.5 . . ?
N4A C16A C15 115.2(12) . . ?
N4A C16A H16C 108.5 . . ?
N4A C16A H16D 108.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N4A C17A H17D 109.5 . . ?
N4A C17A H17E 109.5 . . ?
N4A C17A H17F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N4A C18A H18D 109.5 . . ?
N4A C18A H18E 109.5 . . ?
N4A C18A H18F 109.5 . . ?
C16A N4A C17A 114.2(13) . . ?
C16A N4A C18A 102.8(15) . . ?
C18A N4A C17A 93.6(12) . . ?
Si2 C24A H24D 109.5 . . ?
Si2 C24A H24E 109.5 . . ?
Si2 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
Si2 C25A H25D 109.5 . . ?
Si2 C25A H25E 109.5 . . ?
Si2 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
Si2 C26A H26D 109.5 . . ?
Si2 C26A H26E 109.5 . . ?
Si2 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
O1 C27A H27C 110.2 . . ?
O1 C27A H27D 110.2 . . ?
H27C C27A H27D 108.5 . . ?
C28A C27A O1 107.5(7) . . ?
C28A C27A H27C 110.2 . . ?
C28A C27A H27D 110.2 . . ?
C27A C28A H28C 111.3 . . ?
C27A C28A H28D 111.3 . . ?
C27A C28A C29A 102.4(8) . . ?
H28C C28A H28D 109.2 . . ?
C29A C28A H28C 111.3 . . ?
C29A C28A H28D 111.3 . . ?
C28A C29A H29C 110.8 . . ?
C28A C29A H29D 110.8 . . ?
H29C C29A H29D 108.9 . . ?
C30A C29A C28A 104.5(8) . . ?
C30A C29A H29C 110.8 . . ?
C30A C29A H29D 110.8 . . ?
O1 C30A H30C 110.3 . . ?
O1 C30A H30D 110.3 . . ?
C29A C30A O1 107.3(7) . . ?
C29A C30A H30C 110.3 . . ?
C29A C30A H30D 110.3 . . ?
H30C C30A H30D 108.5 . . ?

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 -179.8(3) . . . . ?
C1 C2 C3 C8 0.7(3) . . . . ?
C1 C2 C9 N2 -27.5(4) . . . . ?
C2 C1 N1 C8 0.1(3) . . . . ?
C2 C1 N1 C15 -176.0(3) . . . . ?
C2 C3 C4 C5 -178.3(3) . . . . ?
C2 C3 C8 C7 178.2(3) . . . . ?
C2 C3 C8 N1 -0.7(3) . . . . ?
C2 C9 N2 C10 169.8(3) . . . . ?
C2 C9 N2 C11 -70.9(3) . . . . ?
C2 C9 N2 Y1 42.4(3) . . . . ?
C3 C2 C9 N2 153.7(3) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C3 C8 N1 C1 0.4(3) . . . . ?
C3 C8 N1 C15 176.5(3) . . . . ?
C4 C3 C8 C7 -1.4(4) . . . . ?
C4 C3 C8 N1 179.7(3) . . . . ?
C4 C5 C6 C7 -0.9(5) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C6 C7 C8 C3 0.5(5) . . . . ?
C6 C7 C8 N1 179.1(3) . . . . ?
C7 C8 N1 C1 -178.3(3) . . . . ?
C7 C8 N1 C15 -2.2(5) . . . . ?
C8 C3 C4 C5 1.2(4) . . . . ?
C9 C2 C3 C4 -0.8(6) . . . . ?
C9 C2 C3 C8 179.7(3) . . . . ?
C11 C12 N3 C13 168.2(3) . . . . ?
C11 C12 N3 C14 -73.3(4) . . . . ?
C11 C12 N3 Y1 46.6(3) . . . . ?
C12 C11 N2 C9 159.4(3) . . . . ?
C12 C11 N2 C10 -82.2(3) . . . . ?
C12 C11 N2 Y1 45.0(3) . . . . ?
C15 C16 N4 C17 -170.2(7) . . . . ?
C15 C16 N4 C18 90.8(11) . . . . ?
C15 C16A N4A C17A -13(4) . . . . ?
C15 C16A N4A C18A -113(3) . . . . ?
C16 C15 N1 C1 99.2(6) . . . . ?
C16 C15 N1 C8 -76.4(6) . . . . ?
N1 C1 C2 C3 -0.5(3) . . . . ?
N1 C1 C2 C9 -179.5(3) . . . . ?
N1 C15 C16 N4 169.4(6) . . . . ?
N1 C15 C16A N4A -164(2) . . . . ?
N2 C11 C12 N3 -66.4(4) . . . . ?
O1 C27 C28 C29 -23.9(9) . . . . ?
O1 C27A C28A C29A 29.2(19) . . . . ?
C27 O1 C30 C29 17.3(8) . . . . ?
C27 C28 C29 C30 33.7(9) . . . . ?
C28 C29 C30 O1 -30.7(8) . . . . ?
C30 O1 C27 C28 6.0(9) . . . . ?
Y1 C1 C2 C3 173.11(19) . . . . ?
Y1 C1 C2 C9 -5.9(4) . . . . ?
Y1 C1 N1 C8 -170.7(3) . . . . ?
Y1 C1 N1 C15 13.3(5) . . . . ?
Y1 C19 Si1 C20 -173.1(3) . . . . ?
Y1 C19 Si1 C21 -53.2(3) . . . . ?
Y1 C19 Si1 C22 68.8(3) . . . . ?
Y1 C23 Si2 C24 37.2(8) . . . . ?
Y1 C23 Si2 C25 152.5(8) . . . . ?
Y1 C23 Si2 C26 -78.4(10) . . . . ?
Y1 C23 Si2 C24A 16.4(8) . . . . ?
Y1 C23 Si2 C25A 133.6(6) . . . . ?
Y1 C23 Si2 C26A -109.6(10) . . . . ?
Y1 O1 C27 C28 -171.7(5) . . . . ?
Y1 O1 C30 C29 -164.8(5) . . . . ?
Y1 O1 C27A C28A 161.3(10) . . . . ?
Y1 O1 C30A C29A 179.7(10) . . . . ?
C16A C15 N1 C1 109(2) . . . . ?
C16A C15 N1 C8 -67(2) . . . . ?
C27A O1 C30A C29A 3.1(18) . . . . ?
C27A C28A C29A C30A -27(2) . . . . ?
C28A C29A C30A O1 14.5(19) . . . . ?
C30A O1 C27A C28A -21.9(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1e
_database_code_depnum_ccdc_archive 'CCDC 2375714'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2025-01-26 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H59 Dy N4 O Si2'
_chemical_formula_sum            'C30 H59 Dy N4 O Si2'
_chemical_formula_weight         710.49
_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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   10.9353(7)
_cell_length_b                   12.8290(8)
_cell_length_c                   14.6085(11)
_cell_angle_alpha                92.672(3)
_cell_angle_beta                 111.785(2)
_cell_angle_gamma                95.539(2)
_cell_volume                     1886.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8622
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    2.069
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1571 before and 0.0879 after correction.
The Ratio of minimum to maximum transmission is 0.5165.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1225
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61150
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_min         2.099
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6709
_reflns_number_total             8682
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8682
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.034
_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)+(0.0428P)²+1.6169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1128
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4A-C16A = N4-C16 = N4-C18 = N4A-C17A = N4-C17 = N4A-C18A
 1.47 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Si2 \\sim C24 \\sim C25 \\sim C26 \\sim C24A \\sim C25A \\sim C26A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O1 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C27A \\sim C28A \\sim C29A
\\sim C30A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C15 \\sim C16 \\sim C17 \\sim C18 \\sim N4 \\sim C16A \\sim C17A \\sim C18A
\\sim N4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Same fragment restrains
{C15, C16A, C17A, C18A, N4A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C15, C16, C17, C18, N4}
{O1, C27A, C28A, C29A, C30A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{O1, C27, C28, C29, C30}
{Si2, C24A, C25A, C26A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{Si2, C24, C25, C26}
5. Others
 Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(N4A)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(N4)=FVAR(1)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=1-FVAR(3)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B), C15(H15C,H15D),
 C16(H16A,H16B), C19(H19A,H19B), C23(H23A,H23B), C27(H27A,H27B), C28(H28A,H28B),
  C29(H29A,H29B), C30(H30A,H30B), C16A(H16C,H16D), C27A(H27C,H27D), C28A(H28C,
 H28D), C29A(H29C,H29D), C30A(H30C,H30D)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C24A(H24D,H24E,H24F), C25A(H25D,
 H25E,H25F), C26A(H26D,H26E,H26F)
;
_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 0.5219(5) 0.6111(4) 0.2947(4) 0.0548(11) Uani 1 1 d . . . . .
C2 C 0.5004(4) 0.5031(4) 0.2777(3) 0.0523(10) Uani 1 1 d . . . . .
C3 C 0.6251(4) 0.4609(4) 0.3029(3) 0.0499(10) Uani 1 1 d . . . . .
C4 C 0.6636(5) 0.3608(4) 0.3013(4) 0.0595(12) Uani 1 1 d . . . . .
H4 H 0.599907 0.302123 0.279074 0.071 Uiso 1 1 calc R U . . .
C5 C 0.7958(6) 0.3490(5) 0.3326(4) 0.0699(14) Uani 1 1 d . . . . .
H5 H 0.821706 0.282149 0.331177 0.084 Uiso 1 1 calc R U . . .
C6 C 0.8909(5) 0.4362(5) 0.3663(4) 0.0714(15) Uani 1 1 d . . . . .
H6 H 0.980144 0.426622 0.388901 0.086 Uiso 1 1 calc R U . . .
C7 C 0.8569(5) 0.5358(5) 0.3673(4) 0.0637(13) Uani 1 1 d . . . . .
H7 H 0.921759 0.593734 0.388566 0.076 Uiso 1 1 calc R U . . .
C8 C 0.7230(5) 0.5485(4) 0.3357(3) 0.0525(11) Uani 1 1 d . . . . .
C9 C 0.3665(5) 0.4390(4) 0.2391(4) 0.0621(12) Uani 1 1 d . . . . .
H9A H 0.336003 0.425734 0.167808 0.075 Uiso 1 1 calc R U . . .
H9B H 0.373358 0.371767 0.267249 0.075 Uiso 1 1 calc R U . . .
C10 C 0.1354(5) 0.4376(5) 0.2102(5) 0.0782(16) Uani 1 1 d . . . . .
H10A H 0.071887 0.469680 0.229579 0.117 Uiso 1 1 calc R U . . .
H10B H 0.134373 0.365509 0.225219 0.117 Uiso 1 1 calc R U . . .
H10C H 0.112959 0.440642 0.140434 0.117 Uiso 1 1 calc R U . . .
C11 C 0.2990(6) 0.4938(5) 0.3729(4) 0.0677(14) Uani 1 1 d . . . . .
H11A H 0.394397 0.504139 0.408578 0.081 Uiso 1 1 calc R U . . .
H11B H 0.265387 0.425809 0.386271 0.081 Uiso 1 1 calc R U . . .
C12 C 0.2375(6) 0.5792(5) 0.4101(4) 0.0720(15) Uani 1 1 d . . . . .
H12A H 0.142968 0.571823 0.371081 0.086 Uiso 1 1 calc R U . . .
H12B H 0.249083 0.570135 0.478279 0.086 Uiso 1 1 calc R U . . .
C13 C 0.2134(7) 0.7621(6) 0.4223(5) 0.0900(19) Uani 1 1 d . . . . .
H13A H 0.249690 0.831900 0.417453 0.135 Uiso 1 1 calc R U . . .
H13B H 0.211956 0.757114 0.487253 0.135 Uiso 1 1 calc R U . . .
H13C H 0.124704 0.747186 0.373773 0.135 Uiso 1 1 calc R U . . .
C14 C 0.4308(7) 0.7091(6) 0.4817(4) 0.0857(18) Uani 1 1 d . . . . .
H14A H 0.489020 0.664960 0.467823 0.128 Uiso 1 1 calc R U . . .
H14B H 0.427484 0.696133 0.545018 0.128 Uiso 1 1 calc R U . . .
H14C H 0.463295 0.781499 0.482659 0.128 Uiso 1 1 calc R U . . .
C15 C 0.7288(5) 0.7424(4) 0.3624(5) 0.0711(14) Uani 1 1 d D U . . .
H15A H 0.669020 0.793641 0.333480 0.085 Uiso 0.768(11) 1 calc R U P A 1
H15B H 0.802462 0.752074 0.340585 0.085 Uiso 0.768(11) 1 calc R U P A 1
H15C H 0.664882 0.792597 0.342224 0.085 Uiso 0.232(11) 1 calc R U P A 2
H15D H 0.790716 0.755841 0.329732 0.085 Uiso 0.232(11) 1 calc R U P A 2
C16 C 0.7805(13) 0.7600(8) 0.4751(6) 0.094(3) Uani 0.768(11) 1 d D U P A 1
H16A H 0.705588 0.762509 0.495206 0.113 Uiso 0.768(11) 1 calc R U P A 1
H16B H 0.824990 0.700357 0.502998 0.113 Uiso 0.768(11) 1 calc R U P A 1
C17 C 0.7864(14) 0.9379(10) 0.5170(12) 0.174(6) Uani 0.768(11) 1 d D U P A 1
H17A H 0.707069 0.926903 0.458272 0.261 Uiso 0.768(11) 1 calc R U P A 1
H17B H 0.833379 1.005728 0.519309 0.261 Uiso 0.768(11) 1 calc R U P A 1
H17C H 0.763321 0.934404 0.574241 0.261 Uiso 0.768(11) 1 calc R U P A 1
C18 C 0.9350(16) 0.8531(12) 0.6254(8) 0.168(6) Uani 0.768(11) 1 d D U P A 1
H18A H 0.869194 0.856884 0.653877 0.252 Uiso 0.768(11) 1 calc R U P A 1
H18B H 1.002784 0.911920 0.652466 0.252 Uiso 0.768(11) 1 calc R U P A 1
H18C H 0.973934 0.788910 0.640262 0.252 Uiso 0.768(11) 1 calc R U P A 1
N4 N 0.8717(10) 0.8555(7) 0.5160(7) 0.129(3) Uani 0.768(11) 1 d D U P A 1
C19 C 0.0659(5) 0.6827(4) 0.1565(4) 0.0658(13) Uani 1 1 d . . . . .
H19A H 0.041803 0.628001 0.102574 0.079 Uiso 1 1 calc R U . . .
H19B H 0.034428 0.653144 0.204866 0.079 Uiso 1 1 calc R U . . .
C20 C -0.2225(7) 0.7351(7) 0.0692(8) 0.126(3) Uani 1 1 d . . . . .
H20A H -0.249531 0.682363 0.014381 0.189 Uiso 1 1 calc R U . . .
H20B H -0.273954 0.792684 0.050305 0.189 Uiso 1 1 calc R U . . .
H20C H -0.236297 0.705492 0.124197 0.189 Uiso 1 1 calc R U . . .
C21 C -0.0222(10) 0.8269(8) -0.0091(7) 0.136(3) Uani 1 1 d . . . . .
H21A H 0.070239 0.835967 0.001108 0.204 Uiso 1 1 calc R U . . .
H21B H -0.057784 0.892406 -0.024113 0.204 Uiso 1 1 calc R U . . .
H21C H -0.068944 0.774606 -0.063242 0.204 Uiso 1 1 calc R U . . .
C22 C -0.0062(9) 0.9016(7) 0.1972(7) 0.127(3) Uani 1 1 d . . . . .
H22A H -0.040918 0.884570 0.246838 0.190 Uiso 1 1 calc R U . . .
H22B H -0.047347 0.959110 0.163555 0.190 Uiso 1 1 calc R U . . .
H22C H 0.087970 0.921296 0.227933 0.190 Uiso 1 1 calc R U . . .
C23 C 0.3908(7) 0.8812(4) 0.2715(5) 0.0792(16) Uani 1 1 d . . . . .
H23A H 0.324842 0.910246 0.291443 0.095 Uiso 1 1 calc R U . . .
H23B H 0.469081 0.884114 0.331721 0.095 Uiso 1 1 calc R U . . .
Dy1 Dy 0.31131(2) 0.69679(2) 0.23549(2) 0.04979(9) Uani 1 1 d . . . . .
N1 N 0.6591(4) 0.6368(3) 0.3291(3) 0.0534(9) Uani 1 1 d . . . . .
N2 N 0.2690(4) 0.4943(3) 0.2648(3) 0.0582(10) Uani 1 1 d . . . . .
N3 N 0.2965(5) 0.6854(4) 0.4045(3) 0.0653(11) Uani 1 1 d . . . . .
O1 O 0.3160(4) 0.6491(4) 0.0779(3) 0.0785(11) Uani 1 1 d D U . . .
C27 C 0.2148(10) 0.5955(12) -0.0114(6) 0.097(3) Uani 0.660(14) 1 d D U P B 1
H27A H 0.174989 0.531164 0.003813 0.116 Uiso 0.660(14) 1 calc R U P B 1
H27B H 0.145710 0.640030 -0.039633 0.116 Uiso 0.660(14) 1 calc R U P B 1
C28 C 0.2748(13) 0.5720(11) -0.0802(8) 0.101(3) Uani 0.660(14) 1 d D U P B 1
H28A H 0.215428 0.578220 -0.147670 0.121 Uiso 0.660(14) 1 calc R U P B 1
H28B H 0.301598 0.501914 -0.075123 0.121 Uiso 0.660(14) 1 calc R U P B 1
C29 C 0.4016(11) 0.6612(12) -0.0451(7) 0.096(3) Uani 0.660(14) 1 d D U P B 1
H29A H 0.472192 0.638896 -0.063561 0.115 Uiso 0.660(14) 1 calc R U P B 1
H29B H 0.377668 0.727031 -0.072672 0.115 Uiso 0.660(14) 1 calc R U P B 1
C30 C 0.4391(8) 0.6703(12) 0.0599(7) 0.088(3) Uani 0.660(14) 1 d D U P B 1
H30A H 0.482562 0.740423 0.087744 0.106 Uiso 0.660(14) 1 calc R U P B 1
H30B H 0.499469 0.619842 0.089771 0.106 Uiso 0.660(14) 1 calc R U P B 1
Si1 Si -0.04197(17) 0.78384(15) 0.10552(14) 0.0776(5) Uani 1 1 d . . . . .
Si2 Si 0.4362(2) 0.98310(16) 0.20264(19) 0.1019(7) Uani 1 1 d D U . . .
C24 C 0.312(2) 0.960(2) 0.0701(11) 0.125(6) Uani 0.46(3) 1 d D U P C 1
H24A H 0.320320 0.893680 0.041187 0.187 Uiso 0.46(3) 1 calc R U P C 1
H24B H 0.328925 1.015327 0.032773 0.187 Uiso 0.46(3) 1 calc R U P C 1
H24C H 0.223716 0.959360 0.069361 0.187 Uiso 0.46(3) 1 calc R U P C 1
C25 C 0.416(3) 1.1185(11) 0.235(2) 0.139(7) Uani 0.46(3) 1 d D U P C 1
H25A H 0.350331 1.117855 0.263642 0.208 Uiso 0.46(3) 1 calc R U P C 1
H25B H 0.388641 1.155351 0.176121 0.208 Uiso 0.46(3) 1 calc R U P C 1
H25C H 0.499213 1.153353 0.281407 0.208 Uiso 0.46(3) 1 calc R U P C 1
C26 C 0.6063(18) 0.978(2) 0.202(2) 0.129(6) Uani 0.46(3) 1 d D U P C 1
H26A H 0.669901 0.984431 0.268891 0.193 Uiso 0.46(3) 1 calc R U P C 1
H26B H 0.627191 1.034401 0.167455 0.193 Uiso 0.46(3) 1 calc R U P C 1
H26C H 0.609178 0.911909 0.169390 0.193 Uiso 0.46(3) 1 calc R U P C 1
C16A C 0.805(5) 0.761(2) 0.4740(9) 0.101(4) Uani 0.232(11) 1 d D U P A 2
H16C H 0.749953 0.728372 0.506715 0.121 Uiso 0.232(11) 1 calc R U P A 2
H16D H 0.884058 0.725979 0.491453 0.121 Uiso 0.232(11) 1 calc R U P A 2
C17A C 0.987(3) 0.881(3) 0.567(3) 0.139(8) Uani 0.232(11) 1 d D U P A 2
H17D H 1.005293 0.852603 0.629292 0.209 Uiso 0.232(11) 1 calc R U P A 2
H17E H 1.023013 0.953891 0.577223 0.209 Uiso 0.232(11) 1 calc R U P A 2
H17F H 1.027759 0.843127 0.529451 0.209 Uiso 0.232(11) 1 calc R U P A 2
C18A C 0.845(4) 0.939(2) 0.433(3) 0.158(8) Uani 0.232(11) 1 d D U P A 2
H18D H 0.927519 0.984835 0.456145 0.238 Uiso 0.232(11) 1 calc R U P A 2
H18E H 0.772657 0.980348 0.417082 0.238 Uiso 0.232(11) 1 calc R U P A 2
H18F H 0.837622 0.896283 0.374931 0.238 Uiso 0.232(11) 1 calc R U P A 2
N4A N 0.842(3) 0.871(2) 0.5109(19) 0.122(4) Uani 0.232(11) 1 d D U P A 2
C24A C 0.374(3) 0.956(2) 0.0642(9) 0.138(6) Uani 0.54(3) 1 d D U P C 2
H24D H 0.442138 0.929795 0.046171 0.207 Uiso 0.54(3) 1 calc R U P C 2
H24E H 0.350369 1.019096 0.033482 0.207 Uiso 0.54(3) 1 calc R U P C 2
H24F H 0.297214 0.903605 0.042365 0.207 Uiso 0.54(3) 1 calc R U P C 2
C25A C 0.355(2) 1.1005(12) 0.2131(18) 0.125(6) Uani 0.54(3) 1 d D U P C 2
H25D H 0.260308 1.081387 0.188690 0.187 Uiso 0.54(3) 1 calc R U P C 2
H25E H 0.375427 1.153237 0.174846 0.187 Uiso 0.54(3) 1 calc R U P C 2
H25F H 0.385920 1.127779 0.281237 0.187 Uiso 0.54(3) 1 calc R U P C 2
C26A C 0.6191(12) 1.029(2) 0.254(2) 0.143(7) Uani 0.54(3) 1 d D U P C 2
H26D H 0.646427 1.055997 0.321697 0.214 Uiso 0.54(3) 1 calc R U P C 2
H26E H 0.637684 1.083181 0.216099 0.214 Uiso 0.54(3) 1 calc R U P C 2
H26F H 0.666707 0.970870 0.249803 0.214 Uiso 0.54(3) 1 calc R U P C 2
C27A C 0.2035(12) 0.633(3) -0.0146(9) 0.096(4) Uani 0.340(14) 1 d D U P B 2
H27C H 0.153520 0.564750 -0.020219 0.116 Uiso 0.340(14) 1 calc R U P B 2
H27D H 0.145421 0.686622 -0.018248 0.116 Uiso 0.340(14) 1 calc R U P B 2
C28A C 0.2520(19) 0.639(2) -0.0921(10) 0.100(3) Uani 0.340(14) 1 d D U P B 2
H28C H 0.257412 0.710193 -0.111241 0.120 Uiso 0.340(14) 1 calc R U P B 2
H28D H 0.196322 0.592221 -0.149678 0.120 Uiso 0.340(14) 1 calc R U P B 2
C29A C 0.398(2) 0.602(2) -0.0425(12) 0.097(3) Uani 0.340(14) 1 d D U P B 2
H29C H 0.394613 0.527029 -0.057042 0.116 Uiso 0.340(14) 1 calc R U P B 2
H29D H 0.459680 0.639197 -0.066617 0.116 Uiso 0.340(14) 1 calc R U P B 2
C30A C 0.4349(13) 0.628(2) 0.0605(11) 0.090(3) Uani 0.340(14) 1 d D U P B 2
H30C H 0.500932 0.689244 0.082580 0.107 Uiso 0.340(14) 1 calc R U P B 2
H30D H 0.472563 0.569763 0.096988 0.107 Uiso 0.340(14) 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 1.377(7) . ?
C1 Dy1 2.522(5) . ?
C1 N1 1.394(6) . ?
C2 C3 1.441(6) . ?
C2 C9 1.501(7) . ?
C3 C4 1.392(7) . ?
C3 C8 1.405(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(7) . ?
C8 N1 1.376(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N2 1.482(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 N2 1.474(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.519(8) . ?
C11 N2 1.490(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 N3 1.470(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 N3 1.479(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 N3 1.474(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 C16 1.527(10) . ?
C15 N1 1.455(6) . ?
C15 C16A 1.524(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N4 1.452(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 N4 1.479(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 N4 1.491(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 Dy1 2.481(5) . ?
C19 Si1 1.834(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si1 1.877(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si1 1.868(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si1 1.881(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 Dy1 2.404(6) . ?
C23 Si2 1.826(6) . ?
Dy1 N2 2.677(4) . ?
Dy1 N3 2.543(4) . ?
Dy1 O1 2.374(4) . ?
O1 C27 1.448(9) . ?
O1 C30 1.467(8) . ?
O1 C27A 1.440(10) . ?
O1 C30A 1.462(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.425(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.615(13) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.428(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
Si2 C24 1.897(13) . ?
Si2 C25 1.833(11) . ?
Si2 C26 1.871(12) . ?
Si2 C24A 1.882(12) . ?
Si2 C25A 1.851(11) . ?
Si2 C26A 1.878(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A N4A 1.453(8) . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C17A N4A 1.478(8) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C18A N4A 1.475(8) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.420(13) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C28A C29A 1.615(14) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.419(12) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?

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 Dy1 113.4(3) . . ?
C2 C1 N1 105.3(4) . . ?
N1 C1 Dy1 140.6(3) . . ?
C1 C2 C3 110.2(4) . . ?
C1 C2 C9 124.8(4) . . ?
C3 C2 C9 125.1(4) . . ?
C4 C3 C2 135.4(5) . . ?
C4 C3 C8 119.2(4) . . ?
C8 C3 C2 105.4(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.7(5) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.4(5) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 C3 120.7(5) . . ?
N1 C8 C3 107.5(4) . . ?
N1 C8 C7 131.8(5) . . ?
C2 C9 H9A 109.4 . . ?
C2 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N2 C9 C2 111.0(4) . . ?
N2 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
N2 C11 C12 111.9(4) . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
N3 C12 C11 112.4(4) . . ?
N3 C12 H12A 109.1 . . ?
N3 C12 H12B 109.1 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H15A C15 H15B 108.1 . . ?
H15C C15 H15D 107.7 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
N1 C15 H15A 109.6 . . ?
N1 C15 H15B 109.6 . . ?
N1 C15 H15C 108.8 . . ?
N1 C15 H15D 108.8 . . ?
N1 C15 C16 110.3(5) . . ?
N1 C15 C16A 113.9(10) . . ?
C16A C15 H15C 108.8 . . ?
C16A C15 H15D 108.8 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N4 C16 C15 113.9(7) . . ?
N4 C16 H16A 108.8 . . ?
N4 C16 H16B 108.8 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
C16 N4 C17 104.9(11) . . ?
C16 N4 C18 108.6(9) . . ?
C17 N4 C18 96.7(11) . . ?
H19A C19 H19B 105.8 . . ?
Dy1 C19 H19A 104.8 . . ?
Dy1 C19 H19B 104.8 . . ?
Si1 C19 H19A 104.8 . . ?
Si1 C19 H19B 104.8 . . ?
Si1 C19 Dy1 129.9(3) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H23A C23 H23B 105.3 . . ?
Dy1 C23 H23A 103.6 . . ?
Dy1 C23 H23B 103.6 . . ?
Si2 C23 H23A 103.6 . . ?
Si2 C23 H23B 103.6 . . ?
Si2 C23 Dy1 134.5(3) . . ?
C1 Dy1 N2 67.36(14) . . ?
C1 Dy1 N3 89.89(15) . . ?
C19 Dy1 C1 150.18(18) . . ?
C19 Dy1 N2 84.55(16) . . ?
C19 Dy1 N3 90.24(17) . . ?
C23 Dy1 C1 103.13(19) . . ?
C23 Dy1 C19 106.7(2) . . ?
C23 Dy1 N2 159.64(19) . . ?
C23 Dy1 N3 91.62(19) . . ?
N3 Dy1 N2 71.01(14) . . ?
O1 Dy1 C1 82.32(15) . . ?
O1 Dy1 C19 88.56(16) . . ?
O1 Dy1 C23 106.00(19) . . ?
O1 Dy1 N2 90.93(15) . . ?
O1 Dy1 N3 161.93(16) . . ?
C1 N1 C15 124.9(4) . . ?
C8 N1 C1 111.6(4) . . ?
C8 N1 C15 123.3(4) . . ?
C9 N2 C11 109.6(4) . . ?
C9 N2 Dy1 107.0(3) . . ?
C10 N2 C9 108.6(4) . . ?
C10 N2 C11 108.7(4) . . ?
C10 N2 Dy1 117.8(3) . . ?
C11 N2 Dy1 105.0(3) . . ?
C12 N3 C13 108.4(5) . . ?
C12 N3 C14 110.5(5) . . ?
C12 N3 Dy1 109.2(3) . . ?
C13 N3 Dy1 111.6(4) . . ?
C14 N3 C13 107.9(5) . . ?
C14 N3 Dy1 109.1(3) . . ?
C27 O1 Dy1 131.4(5) . . ?
C27 O1 C30 108.2(6) . . ?
C30 O1 Dy1 120.4(4) . . ?
C27A O1 Dy1 126.1(7) . . ?
C27A O1 C30A 109.1(8) . . ?
C30A O1 Dy1 124.7(6) . . ?
O1 C27 H27A 110.0 . . ?
O1 C27 H27B 110.0 . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 O1 108.6(8) . . ?
C28 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
C27 C28 H28A 111.4 . . ?
C27 C28 H28B 111.4 . . ?
C27 C28 C29 101.7(8) . . ?
H28A C28 H28B 109.3 . . ?
C29 C28 H28A 111.4 . . ?
C29 C28 H28B 111.4 . . ?
C28 C29 H29A 111.4 . . ?
C28 C29 H29B 111.4 . . ?
H29A C29 H29B 109.2 . . ?
C30 C29 C28 101.9(8) . . ?
C30 C29 H29A 111.4 . . ?
C30 C29 H29B 111.4 . . ?
O1 C30 H30A 110.5 . . ?
O1 C30 H30B 110.5 . . ?
C29 C30 O1 106.4(7) . . ?
C29 C30 H30A 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.6 . . ?
C19 Si1 C20 112.6(3) . . ?
C19 Si1 C21 110.4(3) . . ?
C19 Si1 C22 112.0(3) . . ?
C20 Si1 C22 106.1(4) . . ?
C21 Si1 C20 106.3(5) . . ?
C21 Si1 C22 109.2(5) . . ?
C23 Si2 C24 107.2(8) . . ?
C23 Si2 C25 117.0(10) . . ?
C23 Si2 C26 112.5(7) . . ?
C23 Si2 C24A 117.0(8) . . ?
C23 Si2 C25A 109.2(8) . . ?
C23 Si2 C26A 112.6(7) . . ?
C25 Si2 C24 101.0(8) . . ?
C25 Si2 C26 109.9(9) . . ?
C26 Si2 C24 108.4(9) . . ?
C25A Si2 C24A 100.8(8) . . ?
C25A Si2 C26A 105.8(8) . . ?
C26A Si2 C24A 110.2(9) . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C16A H16C 108.7 . . ?
C15 C16A H16D 108.7 . . ?
H16C C16A H16D 107.6 . . ?
N4A C16A C15 114.1(13) . . ?
N4A C16A H16C 108.7 . . ?
N4A C16A H16D 108.7 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N4A C17A H17D 109.5 . . ?
N4A C17A H17E 109.5 . . ?
N4A C17A H17F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N4A C18A H18D 109.5 . . ?
N4A C18A H18E 109.5 . . ?
N4A C18A H18F 109.5 . . ?
C16A N4A C17A 105.1(17) . . ?
C16A N4A C18A 112.4(15) . . ?
C18A N4A C17A 96.9(15) . . ?
Si2 C24A H24D 109.5 . . ?
Si2 C24A H24E 109.5 . . ?
Si2 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
Si2 C25A H25D 109.5 . . ?
Si2 C25A H25E 109.5 . . ?
Si2 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
Si2 C26A H26D 109.5 . . ?
Si2 C26A H26E 109.5 . . ?
Si2 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
O1 C27A H27C 110.2 . . ?
O1 C27A H27D 110.2 . . ?
H27C C27A H27D 108.5 . . ?
C28A C27A O1 107.8(10) . . ?
C28A C27A H27C 110.2 . . ?
C28A C27A H27D 110.2 . . ?
C27A C28A H28C 111.2 . . ?
C27A C28A H28D 111.2 . . ?
C27A C28A C29A 102.6(11) . . ?
H28C C28A H28D 109.2 . . ?
C29A C28A H28C 111.2 . . ?
C29A C28A H28D 111.2 . . ?
C28A C29A H29C 110.9 . . ?
C28A C29A H29D 110.9 . . ?
H29C C29A H29D 108.9 . . ?
C30A C29A C28A 104.4(10) . . ?
C30A C29A H29C 110.9 . . ?
C30A C29A H29D 110.9 . . ?
O1 C30A H30C 110.1 . . ?
O1 C30A H30D 110.1 . . ?
C29A C30A O1 108.0(9) . . ?
C29A C30A H30C 110.1 . . ?
C29A C30A H30D 110.1 . . ?
H30C C30A H30D 108.4 . . ?

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 179.9(5) . . . . ?
C1 C2 C3 C8 -0.1(5) . . . . ?
C1 C2 C9 N2 -26.5(7) . . . . ?
C2 C1 N1 C8 -1.1(5) . . . . ?
C2 C1 N1 C15 -176.1(5) . . . . ?
C2 C3 C4 C5 -179.3(5) . . . . ?
C2 C3 C8 C7 179.3(4) . . . . ?
C2 C3 C8 N1 -0.6(5) . . . . ?
C2 C9 N2 C10 169.8(4) . . . . ?
C2 C9 N2 C11 -71.6(5) . . . . ?
C2 C9 N2 Dy1 41.8(5) . . . . ?
C3 C2 C9 N2 153.1(4) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C3 C8 N1 C1 1.1(5) . . . . ?
C3 C8 N1 C15 176.2(5) . . . . ?
C4 C3 C8 C7 -0.7(7) . . . . ?
C4 C3 C8 N1 179.4(4) . . . . ?
C4 C5 C6 C7 -1.7(9) . . . . ?
C5 C6 C7 C8 1.7(8) . . . . ?
C6 C7 C8 C3 -0.5(7) . . . . ?
C6 C7 C8 N1 179.4(5) . . . . ?
C7 C8 N1 C1 -178.8(5) . . . . ?
C7 C8 N1 C15 -3.7(8) . . . . ?
C8 C3 C4 C5 0.7(7) . . . . ?
C9 C2 C3 C4 0.2(9) . . . . ?
C9 C2 C3 C8 -179.8(5) . . . . ?
C11 C12 N3 C13 168.6(5) . . . . ?
C11 C12 N3 C14 -73.3(6) . . . . ?
C11 C12 N3 Dy1 46.7(5) . . . . ?
C12 C11 N2 C9 159.7(4) . . . . ?
C12 C11 N2 C10 -81.8(5) . . . . ?
C12 C11 N2 Dy1 45.1(5) . . . . ?
C15 C16 N4 C17 88.5(16) . . . . ?
C15 C16 N4 C18 -169.0(10) . . . . ?
C15 C16A N4A C17A -126(4) . . . . ?
C15 C16A N4A C18A -21(4) . . . . ?
C16 C15 N1 C1 97.9(8) . . . . ?
C16 C15 N1 C8 -76.5(9) . . . . ?
Dy1 C1 C2 C3 173.4(3) . . . . ?
Dy1 C1 C2 C9 -6.9(6) . . . . ?
Dy1 C1 N1 C8 -170.5(4) . . . . ?
Dy1 C1 N1 C15 14.5(8) . . . . ?
Dy1 C19 Si1 C20 -172.5(4) . . . . ?
Dy1 C19 Si1 C21 68.9(5) . . . . ?
Dy1 C19 Si1 C22 -53.0(5) . . . . ?
Dy1 C23 Si2 C24 39.4(11) . . . . ?
Dy1 C23 Si2 C25 151.8(11) . . . . ?
Dy1 C23 Si2 C26 -79.6(13) . . . . ?
Dy1 C23 Si2 C24A 18.1(11) . . . . ?
Dy1 C23 Si2 C25A 131.7(9) . . . . ?
Dy1 C23 Si2 C26A -111.1(13) . . . . ?
Dy1 O1 C27 C28 -171.1(7) . . . . ?
Dy1 O1 C30 C29 -163.8(7) . . . . ?
Dy1 O1 C27A C28A 161.7(14) . . . . ?
Dy1 O1 C30A C29A 180.0(14) . . . . ?
N1 C1 C2 C3 0.8(5) . . . . ?
N1 C1 C2 C9 -179.6(5) . . . . ?
N1 C15 C16 N4 169.2(10) . . . . ?
N1 C15 C16A N4A -164(3) . . . . ?
N2 C11 C12 N3 -66.5(6) . . . . ?
O1 C27 C28 C29 -25.3(14) . . . . ?
O1 C27A C28A C29A 28(3) . . . . ?
C27 O1 C30 C29 18.1(13) . . . . ?
C27 C28 C29 C30 35.7(14) . . . . ?
C28 C29 C30 O1 -32.2(13) . . . . ?
C30 O1 C27 C28 6.7(14) . . . . ?
C16A C15 N1 C1 108(2) . . . . ?
C16A C15 N1 C8 -66(2) . . . . ?
C27A O1 C30A C29A 2(3) . . . . ?
C27A C28A C29A C30A -26(3) . . . . ?
C28A C29A C30A O1 15(3) . . . . ?
C30A O1 C27A C28A -20(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 2375718'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2025-01-26 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C48 H94 B20 N8 O2 Y2), C7 H8'
_chemical_formula_sum            'C31 H55 B10 N4 O Y'
_chemical_formula_weight         696.80
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   19.6514(6)
_cell_length_b                   12.8413(5)
_cell_length_c                   14.7801(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3729.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7552
_cell_measurement_temperature    292.0
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1344 before and 0.0609 after correction.
The Ratio of minimum to maximum transmission is 0.6560.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1301
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            82077
_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         27.519
_diffrn_reflns_theta_min         2.101
_diffrn_ambient_temperature      292.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2808
_reflns_number_total             4473
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         4473
_refine_ls_number_restraints     1002
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.1205
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+16.2462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2719
_refine_ls_wR_factor_ref         0.2986
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C9
 1.5 with sigma of 0.01
 N4-C16 = N4-C18 = N4-C17 = N2-C10 = N2-C11 = N2-C9 = N3-C12 = N3-C13 = N3-C14
 1.47 with sigma of 0.01
 C25-C31
 1.5 with sigma of 0.01
 C25A-C31A
 1.5 with sigma of 0.01
 N1-C15
 1.45 with sigma of 0.01
 C12-C11 = C15-C16 = C22-C21 = C23-C22 = C24-C23
 1.54 with sigma of 0.01
 C2-C1 = C3-C2 = N1-C8 = N1-C1
 1.4 with sigma of 0.01
 O1-C24 = O1-C21
 1.43 with sigma of 0.01
 C16-C18 = C16-C17 = C18-C17 = C9-C10 = C9-C11 = C10-C11 = C12-C13 = C12-C14 =
 C13-C14
 2.401 with sigma of 0.02
 C24-C22 = C21-C23
 2.515 with sigma of 0.02
 C21-C24
 2.336 with sigma of 0.02
 O1-C23 = O1-C22
 2.426 with sigma of 0.02
 C31-C30 \\sim C31-C26
 with sigma of 0.02
 B9-B10 \\sim B5-B10 \\sim B6-B10 \\sim B7-B10 \\sim B8-B10 \\sim B9-B8 \\sim
B5-B9 \\sim B5-B6 \\sim B7-B6 ~
 B8-B7 \\sim B8-B3 \\sim B9-B4 \\sim B5-B4 \\sim B9-B3 \\sim B8-B2 \\sim B7-B2
\\sim B7-B1 \\sim B6-B1 \\sim B2-B1
 \\sim B3-B2 \\sim B4-B3
 with sigma of 0.02
 C31A-C30A \\sim C31A-C26A
 with sigma of 0.02
 C20-B1 \\sim C20-B2 \\sim C20-B3 \\sim C20-B4 \\sim C19-B6 \\sim C19-B5 \\sim
C19-B4 \\sim C19-B1
 with sigma of 0.02
3. Restrained planarity
 C25, C31, C26, C30, C27, C29, C28
 with sigma of 0.01
 C1, C3, C2, C5, C4, C8, C6, N1, C7, C9, C15
 with sigma of 0.1
 C28A, C27A, C29A, C26A, C30A, C25A, C31A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C25) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C10) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(Y1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C28A) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C26A) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C25A) \\sim Ueq,
Uanis(C31A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=0.5*(1-FVAR(2))
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=0.5*FVAR(2)
 Fixed Sof: C4(0.5) H4(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5)
 C8(0.5) C2(0.5) O1(0.5) C19(0.5) B8(0.5) H8(0.5) C24(0.5) H24A(0.5) H24B(0.5)
 N2(0.5) C22(0.5) H22A(0.5) H22B(0.5) B3(0.5) H3(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) B4(0.5) H4A(0.5) B10(0.5) H10(0.5) C14(0.5) H14A(0.5) H14B(0.5)
 H14C(0.5) B5(0.5) H5A(0.5) C21(0.5) H21A(0.5) H21B(0.5) C13(0.5) H13A(0.5)
 H13B(0.5) H13C(0.5) B9(0.5) H9(0.5) C23(0.5) H23A(0.5) H23B(0.5) N3(0.5)
 C12(0.5) H12A(0.5) H12B(0.5) N4(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5)
 C16(0.5) H16A(0.5) H16B(0.5) N1(0.5) C9(0.5) H9A(0.5) H9B(0.5) C15(0.5)
 H15A(0.5) H15B(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C10(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) B2(0.5) H2(0.5) B1(0.5) H1(0.5) B6(0.5) H6A(0.5) B7(0.5)
 H7A(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C22(H22A,H22B), C11(H11A,H11B), C21(H21A,H21B), C23(H23A,
 H23B), C12(H12A,H12B), C16(H16A,H16B), C9(H9A,H9B), C15(H15A,H15B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A)
6.c Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C25(C26,C27,C28,C29,C30), C25A(C26A,C27A,C28A,C29A,C30A)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C10(H10A,H10B,H10C), C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F)
6.e Boron cage BH refined with riding coordinates:
 B8(H8), B3(H3), B4(H4A), B10(H10), B5(H5A), B9(H9), B2(H2), B1(H1), B6(H6A),
 B7(H7A)
;
_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
Y1 Y 0.43846(5) 0.750000 0.27625(6) 0.1149(7) Uani 1 2 d S TU P . .
C1 C 0.4861(4) 0.750000 0.4263(5) 0.070(2) Uani 1 2 d DS TU P A .
C3 C 0.4824(3) 0.750000 0.5787(4) 0.068(2) Uani 1 2 d DGS TU P . .
C4 C 0.4670(3) 0.7744(8) 0.6680(4) 0.086(3) Uani 0.5 1 d G U P A -1
H4 H 0.425054 0.803467 0.682382 0.103 Uiso 0.5 1 calc R U P A -1
C5 C 0.5144(5) 0.7552(11) 0.7359(3) 0.094(3) Uani 0.5 1 d G U P A -1
H5 H 0.504093 0.771474 0.795618 0.112 Uiso 0.5 1 calc R U P A -1
C6 C 0.5771(4) 0.7117(10) 0.7144(4) 0.090(4) Uani 0.5 1 d G U P A -1
H6 H 0.608770 0.698838 0.759759 0.108 Uiso 0.5 1 calc R U P A -1
C7 C 0.5924(3) 0.6873(8) 0.6250(5) 0.084(3) Uani 0.5 1 d G U P A -1
H7 H 0.634409 0.658196 0.610662 0.101 Uiso 0.5 1 calc R U P A -1
C8 C 0.5451(4) 0.7065(6) 0.5572(4) 0.068(3) Uani 0.5 1 d DG U P A -1
C2 C 0.4470(4) 0.7748(7) 0.4989(5) 0.064(3) Uani 0.5 1 d D U P A -1
C20 C 0.4295(5) 0.750000 0.1092(6) 0.090(3) Uani 1 2 d DS TU P B .
O1 O 0.5004(6) 0.8859(9) 0.2665(7) 0.093(3) Uani 0.5 1 d D U P B -1
C19 C 0.3493(5) 0.7728(12) 0.1587(7) 0.093(3) Uani 0.5 1 d D U P B -1
B8 B 0.3702(5) 0.7611(17) -0.0612(7) 0.099(3) Uani 0.5 1 d D U P B -1
H8 H 0.376514 0.758000 -0.135147 0.119 Uiso 0.5 1 calc R U P B -1
C24 C 0.5230(9) 0.9373(17) 0.1841(9) 0.105(4) Uani 0.5 1 d D U P B -1
H24A H 0.490742 0.990271 0.165492 0.126 Uiso 0.5 1 calc R U P B -1
H24B H 0.528506 0.887474 0.135329 0.126 Uiso 0.5 1 calc R U P B -1
N2 N 0.3531(5) 0.8026(9) 0.3824(7) 0.079(3) Uani 0.5 1 d D U P A -1
C22 C 0.5889(8) 1.0009(18) 0.3146(11) 0.117(4) Uani 0.5 1 d D U P B -1
H22A H 0.626520 0.965589 0.343962 0.140 Uiso 0.5 1 calc R U P B -1
H22B H 0.589951 1.074049 0.330851 0.140 Uiso 0.5 1 calc R U P B -1
B3 B 0.4196(7) 0.6815(15) 0.0117(9) 0.094(3) Uani 0.5 1 d D U P B -1
H3 H 0.457506 0.626152 -0.014558 0.113 Uiso 0.5 1 calc R U P B -1
C11 C 0.2991(6) 0.7208(9) 0.3921(9) 0.083(4) Uani 0.5 1 d D U P A -1
H11A H 0.278555 0.707792 0.333540 0.100 Uiso 0.5 1 calc R U P A -1
H11B H 0.263869 0.746130 0.432420 0.100 Uiso 0.5 1 calc R U P A -1
B4 B 0.3702(6) 0.6562(13) 0.1104(10) 0.093(3) Uani 0.5 1 d D U P B -1
H4A H 0.367731 0.573078 0.128186 0.111 Uiso 0.5 1 calc R U P B -1
B10 B 0.2890(6) 0.7802(13) -0.0115(7) 0.098(3) Uani 0.5 1 d D U P B -1
H10 H 0.242724 0.788753 -0.052711 0.118 Uiso 0.5 1 calc R U P B -1
C14 C 0.4156(7) 0.4950(13) 0.4137(10) 0.091(5) Uani 0.5 1 d D U P A -1
H14A H 0.386492 0.453302 0.451323 0.137 Uiso 0.5 1 calc R U P A -1
H14B H 0.446703 0.533385 0.451040 0.137 Uiso 0.5 1 calc R U P A -1
H14C H 0.440635 0.450656 0.373459 0.137 Uiso 0.5 1 calc R U P A -1
B5 B 0.2888(6) 0.7142(11) 0.0944(8) 0.094(3) Uani 0.5 1 d D U P B -1
H5A H 0.242343 0.679102 0.122596 0.113 Uiso 0.5 1 calc R U P B -1
C21 C 0.5200(8) 0.9507(15) 0.3412(9) 0.105(4) Uani 0.5 1 d D U P B -1
H21A H 0.524964 0.909513 0.395773 0.126 Uiso 0.5 1 calc R U P B -1
H21B H 0.485970 1.004087 0.351822 0.126 Uiso 0.5 1 calc R U P B -1
C13 C 0.3267(7) 0.5081(13) 0.3032(9) 0.087(5) Uani 0.5 1 d D U P A -1
H13A H 0.351687 0.456511 0.269903 0.131 Uiso 0.5 1 calc R U P A -1
H13B H 0.304273 0.554232 0.261690 0.131 Uiso 0.5 1 calc R U P A -1
H13C H 0.293350 0.474347 0.340570 0.131 Uiso 0.5 1 calc R U P A -1
B9 B 0.3314(6) 0.6585(14) 0.0002(10) 0.096(3) Uani 0.5 1 d D U P B -1
H9 H 0.312297 0.587666 -0.033058 0.116 Uiso 0.5 1 calc R U P B -1
C23 C 0.5922(9) 0.9868(18) 0.2100(10) 0.116(4) Uani 0.5 1 d D U P B -1
H23A H 0.598185 1.053402 0.180087 0.139 Uiso 0.5 1 calc R U P B -1
H23B H 0.629607 0.941342 0.193273 0.139 Uiso 0.5 1 calc R U P B -1
N3 N 0.3739(5) 0.5681(10) 0.3607(7) 0.080(3) Uani 0.5 1 d D U P A -1
C12 C 0.3286(7) 0.6174(10) 0.4301(9) 0.086(3) Uani 0.5 1 d D U P A -1
H12A H 0.354299 0.631312 0.484776 0.103 Uiso 0.5 1 calc R U P A -1
H12B H 0.291674 0.570322 0.445187 0.103 Uiso 0.5 1 calc R U P A -1
N4 N 0.5541(6) 0.6194(9) 0.2605(7) 0.074(3) Uani 0.5 1 d D U P A -1
C17 C 0.5420(10) 0.5303(12) 0.2001(10) 0.088(5) Uani 0.5 1 d D U P A -1
H17A H 0.569885 0.472726 0.218694 0.132 Uiso 0.5 1 calc R U P A -1
H17B H 0.553320 0.549378 0.139134 0.132 Uiso 0.5 1 calc R U P A -1
H17C H 0.494948 0.510530 0.203067 0.132 Uiso 0.5 1 calc R U P A -1
C16 C 0.5849(8) 0.5808(11) 0.3446(7) 0.077(3) Uani 0.5 1 d D U P A -1
H16A H 0.625918 0.543384 0.327912 0.093 Uiso 0.5 1 calc R U P A -1
H16B H 0.553792 0.530010 0.370013 0.093 Uiso 0.5 1 calc R U P A -1
N1 N 0.5430(4) 0.6944(9) 0.4639(5) 0.068(2) Uani 0.5 1 d D U P A -1
C9 C 0.3808(5) 0.8259(11) 0.4743(7) 0.076(3) Uani 0.5 1 d D U P A -1
H9A H 0.346937 0.805425 0.518658 0.091 Uiso 0.5 1 calc R U P A -1
H9B H 0.386599 0.900688 0.479317 0.091 Uiso 0.5 1 calc R U P A -1
C15 C 0.6041(6) 0.6555(12) 0.4206(9) 0.075(3) Uani 0.5 1 d D U P A -1
H15A H 0.632165 0.619715 0.464743 0.090 Uiso 0.5 1 calc R U P A -1
H15B H 0.630127 0.713256 0.396234 0.090 Uiso 0.5 1 calc R U P A -1
C18 C 0.5997(8) 0.6953(11) 0.2193(10) 0.089(5) Uani 0.5 1 d D U P A -1
H18A H 0.585860 0.707947 0.157944 0.134 Uiso 0.5 1 calc R U P A -1
H18B H 0.645366 0.668713 0.219818 0.134 Uiso 0.5 1 calc R U P A -1
H18C H 0.597958 0.759241 0.252840 0.134 Uiso 0.5 1 calc R U P A -1
C10 C 0.3202(7) 0.8964(10) 0.3458(9) 0.077(4) Uani 0.5 1 d D U P A -1
H10A H 0.354273 0.947279 0.331129 0.116 Uiso 0.5 1 calc R U P A -1
H10B H 0.289633 0.924655 0.390097 0.116 Uiso 0.5 1 calc R U P A -1
H10C H 0.295189 0.878614 0.292141 0.116 Uiso 0.5 1 calc R U P A -1
B2 B 0.4327(7) 0.8179(14) 0.0094(9) 0.094(3) Uani 0.5 1 d D U P B -1
H2 H 0.479738 0.852963 -0.017088 0.113 Uiso 0.5 1 calc R U P B -1
B1 B 0.3894(6) 0.8691(12) 0.1038(10) 0.093(3) Uani 0.5 1 d D U P B -1
H1 H 0.409355 0.937053 0.140581 0.111 Uiso 0.5 1 calc R U P B -1
B6 B 0.3003(6) 0.8504(12) 0.0903(8) 0.095(3) Uani 0.5 1 d D U P B -1
H6A H 0.261798 0.905475 0.115473 0.114 Uiso 0.5 1 calc R U P B -1
B7 B 0.3517(6) 0.8796(15) -0.0059(10) 0.097(3) Uani 0.5 1 d D U P B -1
H7A H 0.346503 0.953614 -0.042653 0.116 Uiso 0.5 1 calc R U P B -1
C31 C 0.2284(18) 0.376(3) 0.187(2) 0.101(6) Uani 0.189(7) 1 d D U P C -1
H31A H 0.240389 0.379046 0.250068 0.151 Uiso 0.189(7) 1 calc R U P C -1
H31B H 0.181446 0.356437 0.181348 0.151 Uiso 0.189(7) 1 calc R U P C -1
H31C H 0.235182 0.443303 0.160149 0.151 Uiso 0.189(7) 1 calc R U P C -1
C25 C 0.2724(12) 0.297(2) 0.1400(14) 0.092(3) Uani 0.189(7) 1 d DG U P C -1
C26 C 0.3266(14) 0.329(2) 0.0866(19) 0.092(4) Uani 0.189(7) 1 d DG U P C -1
H26 H 0.335773 0.400058 0.079863 0.110 Uiso 0.189(7) 1 calc R U P C -1
C27 C 0.3672(12) 0.256(3) 0.0431(18) 0.093(4) Uani 0.189(7) 1 d G U P C -1
H27 H 0.403481 0.277820 0.007370 0.111 Uiso 0.189(7) 1 calc R U P C -1
C28 C 0.3535(14) 0.151(2) 0.0532(19) 0.093(4) Uani 0.189(7) 1 d G U P C -1
H28 H 0.380685 0.101601 0.024090 0.111 Uiso 0.189(7) 1 calc R U P C -1
C29 C 0.2993(17) 0.118(2) 0.107(2) 0.089(4) Uani 0.189(7) 1 d G U P C -1
H29 H 0.290181 0.047619 0.113304 0.107 Uiso 0.189(7) 1 calc R U P C -1
C30 C 0.2588(13) 0.191(2) 0.1500(18) 0.091(4) Uani 0.189(7) 1 d DG U P C -1
H30 H 0.222472 0.169857 0.185797 0.109 Uiso 0.189(7) 1 calc R U P C -1
C25A C 0.3164(7) 0.2434(12) 0.0875(9) 0.092(3) Uani 0.311(7) 1 d DG U P C -2
C26A C 0.3119(9) 0.3513(11) 0.0924(12) 0.092(4) Uani 0.311(7) 1 d DG U P C -2
H26A H 0.338839 0.392545 0.055056 0.110 Uiso 0.311(7) 1 calc R U P C -2
C27A C 0.2671(10) 0.3976(10) 0.1530(13) 0.095(4) Uani 0.311(7) 1 d G U P C -2
H27A H 0.264041 0.469749 0.156294 0.115 Uiso 0.311(7) 1 calc R U P C -2
C28A C 0.2268(8) 0.3360(13) 0.2088(11) 0.095(4) Uani 0.311(7) 1 d G U P C -2
H28A H 0.196818 0.366902 0.249384 0.114 Uiso 0.311(7) 1 calc R U P C -2
C29A C 0.2313(8) 0.2281(13) 0.2039(10) 0.091(4) Uani 0.311(7) 1 d G U P C -2
H29A H 0.204391 0.186852 0.241236 0.110 Uiso 0.311(7) 1 calc R U P C -2
C30A C 0.2762(9) 0.1818(10) 0.1433(11) 0.091(4) Uani 0.311(7) 1 d DG U P C -2
H30A H 0.279189 0.109647 0.139998 0.109 Uiso 0.311(7) 1 calc R U P C -2
C31A C 0.3649(11) 0.1928(17) 0.0223(14) 0.099(6) Uani 0.311(7) 1 d D U P C -2
H31D H 0.342215 0.180748 -0.034279 0.148 Uiso 0.311(7) 1 calc R U P C -2
H31E H 0.380237 0.127688 0.046772 0.148 Uiso 0.311(7) 1 calc R U P C -2
H31F H 0.403303 0.237750 0.012630 0.148 Uiso 0.311(7) 1 calc R U P C -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 C1 2.407(8) . ?
Y1 C20 2.476(9) . ?
Y1 O1 2.133(10) . ?
Y1 C19 2.486(9) . ?
Y1 N2 2.393(10) . ?
Y1 B4 3.044(14) . ?
Y1 N3 2.936(13) . ?
Y1 N4 2.834(12) . ?
C1 C2 1.358(8) . ?
C1 N1 1.438(8) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C3 C2 1.404(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 N1 1.388(8) . ?
C2 C9 1.504(9) . ?
C20 C19 1.763(14) . ?
C20 B3 1.699(13) . ?
C20 B4 1.677(14) . ?
C20 B2 1.714(13) . ?
C20 B1 1.723(14) . ?
O1 C24 1.454(9) . ?
O1 C21 1.436(9) . ?
C19 B4 1.710(14) . ?
C19 B5 1.697(12) . ?
C19 B1 1.676(14) . ?
C19 B6 1.714(13) . ?
B8 H8 1.1000 . ?
B8 B3 1.774(14) . ?
B8 B10 1.773(12) . ?
B8 B9 1.772(14) . ?
B8 B2 1.770(13) . ?
B8 B7 1.766(14) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.549(10) . ?
N2 C11 1.499(9) . ?
N2 C9 1.494(9) . ?
N2 C10 1.471(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.550(9) . ?
C22 C23 1.557(9) . ?
B3 H3 1.1000 . ?
B3 B4 1.783(13) . ?
B3 B9 1.767(13) . ?
B3 B2 1.770(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.553(9) . ?
B4 H4A 1.1000 . ?
B4 B5 1.781(13) . ?
B4 B9 1.798(13) . ?
B10 H10 1.1000 . ?
B10 B5 1.780(13) . ?
B10 B9 1.779(14) . ?
B10 B6 1.769(13) . ?
B10 B7 1.776(14) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 N3 1.472(9) . ?
B5 H5A 1.1000 . ?
B5 B9 1.775(13) . ?
B5 B6 1.764(14) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 N3 1.476(9) . ?
B9 H9 1.1000 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
N3 C12 1.499(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N4 C17 1.471(9) . ?
N4 C16 1.469(9) . ?
N4 C18 1.458(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.524(9) . ?
N1 C15 1.449(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
B2 H2 1.1000 . ?
B2 B1 1.762(13) . ?
B2 B7 1.793(14) . ?
B1 H1 1.1000 . ?
B1 B6 1.778(13) . ?
B1 B7 1.787(13) . ?
B6 H6A 1.1000 . ?
B6 B7 1.784(14) . ?
B7 H7A 1.1000 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C25 1.505(10) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C25A C31A 1.503(10) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.3900 . ?
C27A H27A 0.9300 . ?
C27A C28A 1.3900 . ?
C28A H28A 0.9300 . ?
C28A C29A 1.3900 . ?
C29A H29A 0.9300 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9300 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?

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
C1 Y1 C20 161.2(3) . . ?
C1 Y1 C19 156.7(3) . . ?
C1 Y1 B4 156.0(3) . . ?
C1 Y1 N3 77.1(2) . . ?
C1 Y1 N4 76.3(3) . . ?
C20 Y1 C19 41.6(3) . . ?
C20 Y1 B4 33.4(3) . . ?
C20 Y1 N3 113.1(2) . . ?
C20 Y1 N4 88.6(3) . . ?
O1 Y1 C1 80.8(3) . . ?
O1 Y1 C20 88.4(3) . . ?
O1 Y1 C19 105.0(4) . . ?
O1 Y1 N2 102.4(4) . . ?
O1 Y1 B4 121.4(4) . . ?
O1 Y1 N3 157.9(3) . . ?
O1 Y1 N4 91.2(4) . . ?
C19 Y1 B4 34.2(3) . . ?
C19 Y1 N3 94.9(4) . . ?
C19 Y1 N4 125.3(4) . . ?
N2 Y1 C1 70.7(3) . . ?
N2 Y1 C20 127.1(3) . . ?
N2 Y1 C19 86.0(4) . . ?
N2 Y1 B4 109.3(3) . . ?
N2 Y1 N3 69.1(3) . . ?
N2 Y1 N4 141.5(3) . . ?
N3 Y1 B4 80.6(3) . . ?
N4 Y1 B4 93.0(3) . . ?
N4 Y1 N3 84.9(3) . . ?
C2 C1 Y1 120.6(5) . . ?
C2 C1 N1 104.5(7) . . ?
N1 C1 Y1 131.2(5) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 129.7(6) . . ?
C8 C3 C2 109.7(6) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
N1 C8 C3 104.2(6) . . ?
N1 C8 C7 135.8(6) . . ?
C1 C2 C3 109.4(7) . . ?
C1 C2 C9 113.6(7) . . ?
C3 C2 C9 136.9(8) . . ?
C19 C20 Y1 69.5(4) . . ?
B3 C20 Y1 148.6(7) . . ?
B3 C20 C19 109.6(7) . . ?
B3 C20 B2 62.5(5) . . ?
B3 C20 B1 111.6(8) . . ?
B4 C20 Y1 92.2(6) . . ?
B4 C20 C19 59.5(6) . . ?
B4 C20 B3 63.7(6) . . ?
B4 C20 B2 113.6(8) . . ?
B4 C20 B1 108.7(8) . . ?
B2 C20 Y1 148.8(6) . . ?
B2 C20 C19 107.8(7) . . ?
B2 C20 B1 61.7(6) . . ?
B1 C20 Y1 94.5(6) . . ?
B1 C20 C19 57.4(6) . . ?
C24 O1 Y1 127.1(9) . . ?
C21 O1 Y1 125.1(8) . . ?
C21 O1 C24 107.4(9) . . ?
C20 C19 Y1 68.9(4) . . ?
B4 C19 Y1 91.1(7) . . ?
B4 C19 C20 57.7(6) . . ?
B4 C19 B6 113.5(8) . . ?
B5 C19 Y1 146.4(8) . . ?
B5 C19 C20 108.7(7) . . ?
B5 C19 B4 63.0(6) . . ?
B5 C19 B6 62.3(6) . . ?
B1 C19 Y1 95.4(6) . . ?
B1 C19 C20 60.1(6) . . ?
B1 C19 B4 109.4(9) . . ?
B1 C19 B5 112.7(8) . . ?
B1 C19 B6 63.3(6) . . ?
B6 C19 Y1 151.2(8) . . ?
B6 C19 C20 110.7(7) . . ?
B3 B8 H8 121.4 . . ?
B10 B8 H8 121.2 . . ?
B10 B8 B3 108.7(7) . . ?
B9 B8 H8 122.1 . . ?
B9 B8 B3 59.8(6) . . ?
B9 B8 B10 60.2(6) . . ?
B2 B8 H8 121.5 . . ?
B2 B8 B3 59.9(5) . . ?
B2 B8 B10 108.8(8) . . ?
B2 B8 B9 107.6(8) . . ?
B7 B8 H8 121.0 . . ?
B7 B8 B3 109.1(8) . . ?
B7 B8 B10 60.2(6) . . ?
B7 B8 B9 108.3(8) . . ?
B7 B8 B2 60.9(6) . . ?
O1 C24 H24A 110.9 . . ?
O1 C24 H24B 110.9 . . ?
O1 C24 C23 104.3(9) . . ?
H24A C24 H24B 108.9 . . ?
C23 C24 H24A 110.9 . . ?
C23 C24 H24B 110.9 . . ?
C11 N2 Y1 111.2(7) . . ?
C9 N2 Y1 113.4(7) . . ?
C9 N2 C11 108.1(9) . . ?
C10 N2 Y1 107.4(8) . . ?
C10 N2 C11 107.3(9) . . ?
C10 N2 C9 109.3(9) . . ?
H22A C22 H22B 109.0 . . ?
C21 C22 H22A 111.0 . . ?
C21 C22 H22B 111.0 . . ?
C21 C22 C23 103.9(8) . . ?
C23 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
C20 B3 B8 106.2(8) . . ?
C20 B3 H3 123.8 . . ?
C20 B3 B4 57.5(6) . . ?
C20 B3 B9 106.3(8) . . ?
C20 B3 B2 59.2(6) . . ?
B8 B3 H3 121.9 . . ?
B8 B3 B4 107.7(8) . . ?
B4 B3 H3 122.6 . . ?
B9 B3 B8 60.1(6) . . ?
B9 B3 H3 121.5 . . ?
B9 B3 B4 60.9(6) . . ?
B9 B3 B2 107.8(9) . . ?
B2 B3 B8 59.9(6) . . ?
B2 B3 H3 122.3 . . ?
B2 B3 B4 106.0(10) . . ?
N2 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
N2 C11 C12 111.7(11) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
Y1 B4 H4A 102.2 . . ?
C20 B4 Y1 54.4(5) . . ?
C20 B4 C19 62.7(7) . . ?
C20 B4 B3 58.7(6) . . ?
C20 B4 H4A 136.9 . . ?
C20 B4 B5 108.8(9) . . ?
C20 B4 B9 105.9(8) . . ?
C19 B4 Y1 54.7(5) . . ?
C19 B4 B3 108.2(9) . . ?
C19 B4 H4A 137.7 . . ?
C19 B4 B5 58.1(5) . . ?
C19 B4 B9 105.1(8) . . ?
B3 B4 Y1 110.3(6) . . ?
B3 B4 H4A 113.4 . . ?
B3 B4 B9 59.1(5) . . ?
B5 B4 Y1 109.7(6) . . ?
B5 B4 B3 107.7(8) . . ?
B5 B4 H4A 113.5 . . ?
B5 B4 B9 59.5(5) . . ?
B9 B4 Y1 155.5(9) . . ?
B9 B4 H4A 102.4 . . ?
B8 B10 H10 121.9 . . ?
B8 B10 B5 107.5(7) . . ?
B8 B10 B9 59.9(6) . . ?
B8 B10 B7 59.7(6) . . ?
B5 B10 H10 122.1 . . ?
B9 B10 H10 121.9 . . ?
B9 B10 B5 59.8(5) . . ?
B6 B10 B8 108.1(7) . . ?
B6 B10 H10 121.6 . . ?
B6 B10 B5 59.6(5) . . ?
B6 B10 B9 107.8(8) . . ?
B6 B10 B7 60.4(5) . . ?
B7 B10 H10 121.9 . . ?
B7 B10 B5 107.6(8) . . ?
B7 B10 B9 107.6(8) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
C19 B5 B4 58.8(6) . . ?
C19 B5 B10 106.2(8) . . ?
C19 B5 H5A 123.4 . . ?
C19 B5 B9 106.7(8) . . ?
C19 B5 B6 59.3(6) . . ?
B4 B5 H5A 121.5 . . ?
B10 B5 B4 108.3(8) . . ?
B10 B5 H5A 122.0 . . ?
B9 B5 B4 60.8(5) . . ?
B9 B5 B10 60.1(6) . . ?
B9 B5 H5A 121.5 . . ?
B6 B5 B4 107.7(9) . . ?
B6 B5 B10 59.9(6) . . ?
B6 B5 H5A 121.7 . . ?
B6 B5 B9 108.2(9) . . ?
O1 C21 C22 106.2(9) . . ?
O1 C21 H21A 110.5 . . ?
O1 C21 H21B 110.5 . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
B8 B9 B4 107.1(8) . . ?
B8 B9 B10 59.9(6) . . ?
B8 B9 B5 107.8(8) . . ?
B8 B9 H9 122.2 . . ?
B3 B9 B8 60.2(6) . . ?
B3 B9 B4 60.0(5) . . ?
B3 B9 B10 108.8(9) . . ?
B3 B9 B5 108.7(8) . . ?
B3 B9 H9 121.0 . . ?
B4 B9 H9 122.4 . . ?
B10 B9 B4 107.6(9) . . ?
B10 B9 H9 121.6 . . ?
B5 B9 B4 59.8(5) . . ?
B5 B9 B10 60.1(6) . . ?
B5 B9 H9 121.6 . . ?
C24 C23 C22 104.8(8) . . ?
C24 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
C22 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C14 N3 Y1 119.6(9) . . ?
C14 N3 C13 108.9(10) . . ?
C14 N3 C12 103.6(9) . . ?
C13 N3 Y1 116.3(9) . . ?
C13 N3 C12 103.9(9) . . ?
C12 N3 Y1 102.2(8) . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
N3 C12 C11 109.6(11) . . ?
N3 C12 H12A 109.8 . . ?
N3 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C17 N4 Y1 112.4(9) . . ?
C16 N4 Y1 117.4(8) . . ?
C16 N4 C17 108.5(10) . . ?
C18 N4 Y1 97.6(8) . . ?
C18 N4 C17 111.5(10) . . ?
C18 N4 C16 109.0(10) . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C16 H16A 107.1 . . ?
N4 C16 H16B 107.1 . . ?
N4 C16 C15 120.9(11) . . ?
H16A C16 H16B 106.8 . . ?
C15 C16 H16A 107.1 . . ?
C15 C16 H16B 107.1 . . ?
C1 N1 C15 130.1(9) . . ?
C8 N1 C1 110.6(7) . . ?
C8 N1 C15 116.9(8) . . ?
C2 C9 H9A 108.1 . . ?
C2 C9 H9B 108.1 . . ?
N2 C9 C2 116.6(9) . . ?
N2 C9 H9A 108.1 . . ?
N2 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
N1 C15 C16 109.7(11) . . ?
N1 C15 H15A 109.7 . . ?
N1 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 B2 B8 105.8(8) . . ?
C20 B2 B3 58.4(6) . . ?
C20 B2 H2 123.1 . . ?
C20 B2 B1 59.4(6) . . ?
C20 B2 B7 107.5(8) . . ?
B8 B2 B3 60.2(6) . . ?
B8 B2 H2 122.8 . . ?
B8 B2 B7 59.4(6) . . ?
B3 B2 H2 122.2 . . ?
B3 B2 B7 108.1(9) . . ?
B1 B2 B8 106.6(8) . . ?
B1 B2 B3 106.5(10) . . ?
B1 B2 H2 122.4 . . ?
B1 B2 B7 60.4(6) . . ?
B7 B2 H2 121.3 . . ?
C20 B1 B2 58.9(6) . . ?
C20 B1 H1 121.2 . . ?
C20 B1 B6 109.6(9) . . ?
C20 B1 B7 107.3(8) . . ?
C19 B1 C20 62.5(7) . . ?
C19 B1 B2 109.6(10) . . ?
C19 B1 H1 121.0 . . ?
C19 B1 B6 59.4(6) . . ?
C19 B1 B7 107.4(8) . . ?
B2 B1 H1 120.9 . . ?
B2 B1 B6 109.7(8) . . ?
B2 B1 B7 60.7(6) . . ?
B6 B1 H1 120.9 . . ?
B6 B1 B7 60.0(5) . . ?
B7 B1 H1 122.4 . . ?
C19 B6 B10 106.0(8) . . ?
C19 B6 B5 58.4(6) . . ?
C19 B6 B1 57.3(6) . . ?
C19 B6 H6A 124.1 . . ?
C19 B6 B7 105.9(8) . . ?
B10 B6 B1 106.7(8) . . ?
B10 B6 H6A 121.9 . . ?
B10 B6 B7 60.0(6) . . ?
B5 B6 B10 60.5(6) . . ?
B5 B6 B1 104.9(9) . . ?
B5 B6 H6A 122.5 . . ?
B5 B6 B7 107.9(9) . . ?
B1 B6 H6A 123.5 . . ?
B1 B6 B7 60.2(5) . . ?
B7 B6 H6A 121.6 . . ?
B8 B7 B10 60.1(6) . . ?
B8 B7 B2 59.7(6) . . ?
B8 B7 B1 105.7(8) . . ?
B8 B7 B6 107.8(9) . . ?
B8 B7 H7A 122.3 . . ?
B10 B7 B2 107.7(9) . . ?
B10 B7 B1 106.0(8) . . ?
B10 B7 B6 59.6(6) . . ?
B10 B7 H7A 122.2 . . ?
B2 B7 H7A 121.8 . . ?
B1 B7 B2 59.0(5) . . ?
B1 B7 H7A 123.5 . . ?
B6 B7 B2 108.0(8) . . ?
B6 B7 B1 59.7(5) . . ?
B6 B7 H7A 121.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
C26 C25 C31 120.2(8) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 C31 119.8(8) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C26A C25A C30A 120.0 . . ?
C26A C25A C31A 120.3(8) . . ?
C30A C25A C31A 119.7(8) . . ?
C25A C26A H26A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C25A C31A H31D 109.5 . . ?
C25A C31A H31E 109.5 . . ?
C25A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 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
Y1 C1 C2 C3 168.8(3) . . . . ?
Y1 C1 C2 C9 -14.5(9) . . . . ?
Y1 C1 N1 C8 -170.6(6) . . . . ?
Y1 C1 N1 C15 27.9(17) . . . . ?
Y1 C20 C19 B4 -105.5(7) . . . . ?
Y1 C20 C19 B5 -144.3(8) . . . . ?
Y1 C20 C19 B1 109.7(7) . . . . ?
Y1 C20 C19 B6 149.1(9) . . . . ?
Y1 C20 B3 B8 144.3(10) . . . . ?
Y1 C20 B3 B4 43.4(12) . . . . ?
Y1 C20 B3 B9 81.5(14) . . . . ?
Y1 C20 B3 B2 -177.1(12) . . . . ?
Y1 C20 B4 C19 64.6(5) . . . . ?
Y1 C20 B4 B3 -159.0(7) . . . . ?
Y1 C20 B4 B5 101.2(7) . . . . ?
Y1 C20 B4 B9 163.7(7) . . . . ?
Y1 C20 B2 B8 -144.3(10) . . . . ?
Y1 C20 B2 B3 177.1(12) . . . . ?
Y1 C20 B2 B1 -44.1(12) . . . . ?
Y1 C20 B2 B7 -82.1(14) . . . . ?
Y1 C20 B1 C19 -62.2(5) . . . . ?
Y1 C20 B1 B2 158.8(7) . . . . ?
Y1 C20 B1 B6 -99.5(7) . . . . ?
Y1 C20 B1 B7 -163.2(6) . . . . ?
Y1 O1 C24 C23 -150.2(13) . . . . ?
Y1 O1 C21 C22 152.3(13) . . . . ?
Y1 C19 B4 C20 -64.0(5) . . . . ?
Y1 C19 B4 B3 -102.4(7) . . . . ?
Y1 C19 B4 B5 157.7(7) . . . . ?
Y1 C19 B4 B9 -164.3(6) . . . . ?
Y1 C19 B5 B4 -43.3(12) . . . . ?
Y1 C19 B5 B10 -145.2(11) . . . . ?
Y1 C19 B5 B9 -82.3(14) . . . . ?
Y1 C19 B5 B6 176.1(13) . . . . ?
Y1 C19 B1 C20 61.9(5) . . . . ?
Y1 C19 B1 B2 98.4(7) . . . . ?
Y1 C19 B1 B6 -159.7(8) . . . . ?
Y1 C19 B1 B7 162.7(7) . . . . ?
Y1 C19 B6 B10 145.6(12) . . . . ?
Y1 C19 B6 B5 -175.5(15) . . . . ?
Y1 C19 B6 B1 45.7(14) . . . . ?
Y1 C19 B6 B7 82.9(16) . . . . ?
Y1 N2 C11 C12 62.6(11) . . . . ?
Y1 N2 C9 C2 -24.0(13) . . . . ?
Y1 B4 B5 C19 19.2(6) . . . . ?
Y1 B4 B5 B10 117.5(7) . . . . ?
Y1 B4 B5 B9 155.6(9) . . . . ?
Y1 B4 B5 B6 54.2(9) . . . . ?
Y1 B4 B9 B8 31.5(18) . . . . ?
Y1 B4 B9 B3 70.3(15) . . . . ?
Y1 B4 B9 B10 -31.6(17) . . . . ?
Y1 B4 B9 B5 -69.5(15) . . . . ?
Y1 N3 C12 C11 36.2(11) . . . . ?
Y1 N4 C16 C15 -51.8(15) . . . . ?
C1 C2 C9 N2 25.4(13) . . . . ?
C1 N1 C15 C16 -58.0(17) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C8 N1 C1 12.3(10) . . . . ?
C3 C8 N1 C15 176.5(10) . . . . ?
C3 C2 C9 N2 -159.2(9) . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C3 C8 N1 -179.1(9) . . . . ?
C4 C3 C2 C1 170.1(6) . . . . ?
C4 C3 C2 C9 -5.5(14) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C6 C7 C8 N1 178.8(12) . . . . ?
C7 C8 N1 C1 -166.6(5) . . . . ?
C7 C8 N1 C15 -2.4(16) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C8 C3 C2 C1 -1.1(7) . . . . ?
C8 C3 C2 C9 -176.7(11) . . . . ?
C8 N1 C15 C16 141.5(11) . . . . ?
C2 C1 N1 C8 -13.1(10) . . . . ?
C2 C1 N1 C15 -174.6(12) . . . . ?
C2 C3 C4 C5 -170.5(6) . . . . ?
C2 C3 C8 C7 172.2(5) . . . . ?
C2 C3 C8 N1 -6.9(8) . . . . ?
C20 C19 B4 Y1 64.0(5) . . . . ?
C20 C19 B4 B3 -38.4(6) . . . . ?
C20 C19 B4 B5 -138.3(8) . . . . ?
C20 C19 B4 B9 -100.3(8) . . . . ?
C20 C19 B5 B4 36.4(7) . . . . ?
C20 C19 B5 B10 -65.5(9) . . . . ?
C20 C19 B5 B9 -2.5(10) . . . . ?
C20 C19 B5 B6 -104.2(8) . . . . ?
C20 C19 B1 B2 36.5(6) . . . . ?
C20 C19 B1 B6 138.4(8) . . . . ?
C20 C19 B1 B7 100.9(8) . . . . ?
C20 C19 B6 B10 61.9(9) . . . . ?
C20 C19 B6 B5 100.8(8) . . . . ?
C20 C19 B6 B1 -38.0(7) . . . . ?
C20 C19 B6 B7 -0.7(10) . . . . ?
C20 B3 B4 Y1 -18.1(6) . . . . ?
C20 B3 B4 C19 40.2(7) . . . . ?
C20 B3 B4 B5 101.6(9) . . . . ?
C20 B3 B4 B9 137.3(9) . . . . ?
C20 B3 B9 B8 99.7(9) . . . . ?
C20 B3 B9 B4 -36.6(8) . . . . ?
C20 B3 B9 B10 63.3(9) . . . . ?
C20 B3 B9 B5 -0.6(10) . . . . ?
C20 B3 B2 B8 -136.3(7) . . . . ?
C20 B3 B2 B1 -36.3(7) . . . . ?
C20 B3 B2 B7 -99.8(8) . . . . ?
C20 B4 B5 C19 -38.6(7) . . . . ?
C20 B4 B5 B10 59.7(9) . . . . ?
C20 B4 B5 B9 97.7(9) . . . . ?
C20 B4 B5 B6 -3.7(10) . . . . ?
C20 B4 B9 B8 -1.8(10) . . . . ?
C20 B4 B9 B3 37.1(8) . . . . ?
C20 B4 B9 B10 -64.9(9) . . . . ?
C20 B4 B9 B5 -102.8(9) . . . . ?
C20 B2 B1 C19 -38.1(7) . . . . ?
C20 B2 B1 B6 -101.6(9) . . . . ?
C20 B2 B1 B7 -137.6(9) . . . . ?
C20 B2 B7 B8 -98.4(8) . . . . ?
C20 B2 B7 B10 -60.9(9) . . . . ?
C20 B2 B7 B1 37.5(8) . . . . ?
C20 B2 B7 B6 2.1(10) . . . . ?
C20 B1 B6 C19 38.7(7) . . . . ?
C20 B1 B6 B10 -59.8(9) . . . . ?
C20 B1 B6 B5 3.3(10) . . . . ?
C20 B1 B6 B7 -99.2(9) . . . . ?
C20 B1 B7 B8 1.4(10) . . . . ?
C20 B1 B7 B10 64.1(9) . . . . ?
C20 B1 B7 B2 -37.2(7) . . . . ?
C20 B1 B7 B6 103.1(9) . . . . ?
O1 C24 C23 C22 -24(2) . . . . ?
C19 C20 B3 B8 61.8(9) . . . . ?
C19 C20 B3 B4 -39.1(7) . . . . ?
C19 C20 B3 B9 -1.0(10) . . . . ?
C19 C20 B3 B2 100.4(8) . . . . ?
C19 C20 B4 Y1 -64.6(5) . . . . ?
C19 C20 B4 B3 136.4(8) . . . . ?
C19 C20 B4 B5 36.6(6) . . . . ?
C19 C20 B4 B9 99.2(8) . . . . ?
C19 C20 B2 B8 -64.8(9) . . . . ?
C19 C20 B2 B3 -103.3(8) . . . . ?
C19 C20 B2 B1 35.5(7) . . . . ?
C19 C20 B2 B7 -2.5(10) . . . . ?
C19 C20 B1 B2 -139.1(8) . . . . ?
C19 C20 B1 B6 -37.4(6) . . . . ?
C19 C20 B1 B7 -101.0(8) . . . . ?
C19 B4 B5 B10 98.3(8) . . . . ?
C19 B4 B5 B9 136.4(9) . . . . ?
C19 B4 B5 B6 35.0(7) . . . . ?
C19 B4 B9 B8 63.6(9) . . . . ?
C19 B4 B9 B3 102.5(9) . . . . ?
C19 B4 B9 B10 0.5(10) . . . . ?
C19 B4 B9 B5 -37.4(7) . . . . ?
C19 B5 B9 B8 -61.8(9) . . . . ?
C19 B5 B9 B3 1.9(10) . . . . ?
C19 B5 B9 B4 38.1(7) . . . . ?
C19 B5 B9 B10 -99.4(8) . . . . ?
C19 B5 B6 B10 136.0(8) . . . . ?
C19 B5 B6 B1 35.0(7) . . . . ?
C19 B5 B6 B7 98.0(8) . . . . ?
C19 B1 B6 B10 -98.6(9) . . . . ?
C19 B1 B6 B5 -35.4(7) . . . . ?
C19 B1 B6 B7 -137.9(9) . . . . ?
C19 B1 B7 B8 -64.5(9) . . . . ?
C19 B1 B7 B10 -1.7(10) . . . . ?
C19 B1 B7 B2 -103.1(10) . . . . ?
C19 B1 B7 B6 37.3(8) . . . . ?
C19 B6 B7 B8 62.2(9) . . . . ?
C19 B6 B7 B10 99.6(8) . . . . ?
C19 B6 B7 B2 -0.8(10) . . . . ?
C19 B6 B7 B1 -35.9(8) . . . . ?
B8 B3 B4 Y1 -116.4(8) . . . . ?
B8 B3 B4 C20 -98.3(9) . . . . ?
B8 B3 B4 C19 -58.1(9) . . . . ?
B8 B3 B4 B5 3.3(11) . . . . ?
B8 B3 B4 B9 39.0(8) . . . . ?
B8 B3 B9 B4 -136.3(9) . . . . ?
B8 B3 B9 B10 -36.4(7) . . . . ?
B8 B3 B9 B5 -100.2(9) . . . . ?
B8 B3 B2 C20 136.3(7) . . . . ?
B8 B3 B2 B1 100.0(8) . . . . ?
B8 B3 B2 B7 36.4(7) . . . . ?
B8 B10 B5 C19 62.6(9) . . . . ?
B8 B10 B5 B4 0.8(10) . . . . ?
B8 B10 B5 B9 -37.6(7) . . . . ?
B8 B10 B5 B6 101.1(8) . . . . ?
B8 B10 B9 B3 36.5(7) . . . . ?
B8 B10 B9 B4 100.0(8) . . . . ?
B8 B10 B9 B5 137.7(8) . . . . ?
B8 B10 B6 C19 -62.2(9) . . . . ?
B8 B10 B6 B5 -100.1(8) . . . . ?
B8 B10 B6 B1 -2.2(10) . . . . ?
B8 B10 B6 B7 37.2(7) . . . . ?
B8 B10 B7 B2 -37.3(7) . . . . ?
B8 B10 B7 B1 -99.2(8) . . . . ?
B8 B10 B7 B6 -138.2(8) . . . . ?
B8 B2 B1 C20 98.9(8) . . . . ?
B8 B2 B1 C19 60.8(10) . . . . ?
B8 B2 B1 B6 -2.7(11) . . . . ?
B8 B2 B1 B7 -38.7(8) . . . . ?
B8 B2 B7 B10 37.5(7) . . . . ?
B8 B2 B7 B1 135.9(9) . . . . ?
B8 B2 B7 B6 100.4(9) . . . . ?
C24 O1 C21 C22 -35(2) . . . . ?
N2 C11 C12 N3 -69.0(13) . . . . ?
B3 C20 C19 Y1 146.6(7) . . . . ?
B3 C20 C19 B4 41.0(7) . . . . ?
B3 C20 C19 B5 2.3(10) . . . . ?
B3 C20 C19 B1 -103.7(9) . . . . ?
B3 C20 C19 B6 -64.3(10) . . . . ?
B3 C20 B4 Y1 159.0(7) . . . . ?
B3 C20 B4 C19 -136.4(8) . . . . ?
B3 C20 B4 B5 -99.8(8) . . . . ?
B3 C20 B4 B9 -37.2(7) . . . . ?
B3 C20 B2 B8 38.6(7) . . . . ?
B3 C20 B2 B1 138.8(9) . . . . ?
B3 C20 B2 B7 100.8(9) . . . . ?
B3 C20 B1 C19 100.1(7) . . . . ?
B3 C20 B1 B2 -39.0(8) . . . . ?
B3 C20 B1 B6 62.7(9) . . . . ?
B3 C20 B1 B7 -0.9(10) . . . . ?
B3 B8 B10 B5 1.3(10) . . . . ?
B3 B8 B10 B9 -36.3(7) . . . . ?
B3 B8 B10 B6 64.2(10) . . . . ?
B3 B8 B10 B7 101.8(8) . . . . ?
B3 B8 B9 B4 38.8(7) . . . . ?
B3 B8 B9 B10 139.5(8) . . . . ?
B3 B8 B9 B5 101.8(8) . . . . ?
B3 B8 B2 C20 -37.7(7) . . . . ?
B3 B8 B2 B1 -99.8(10) . . . . ?
B3 B8 B2 B7 -139.0(9) . . . . ?
B3 B8 B7 B10 -101.1(8) . . . . ?
B3 B8 B7 B2 36.9(7) . . . . ?
B3 B8 B7 B1 -1.4(10) . . . . ?
B3 B8 B7 B6 -64.0(9) . . . . ?
B3 B4 B5 C19 -100.8(9) . . . . ?
B3 B4 B5 B10 -2.5(11) . . . . ?
B3 B4 B5 B9 35.5(8) . . . . ?
B3 B4 B5 B6 -65.8(10) . . . . ?
B3 B4 B9 B8 -38.9(8) . . . . ?
B3 B4 B9 B10 -101.9(9) . . . . ?
B3 B4 B9 B5 -139.9(9) . . . . ?
B3 B2 B1 C20 35.8(7) . . . . ?
B3 B2 B1 C19 -2.3(10) . . . . ?
B3 B2 B1 B6 -65.8(10) . . . . ?
B3 B2 B1 B7 -101.7(9) . . . . ?
B3 B2 B7 B8 -36.8(7) . . . . ?
B3 B2 B7 B10 0.7(10) . . . . ?
B3 B2 B7 B1 99.1(10) . . . . ?
B3 B2 B7 B6 63.7(10) . . . . ?
C11 N2 C9 C2 99.8(12) . . . . ?
B4 C20 C19 Y1 105.5(7) . . . . ?
B4 C20 C19 B5 -38.7(7) . . . . ?
B4 C20 C19 B1 -144.7(8) . . . . ?
B4 C20 C19 B6 -105.3(9) . . . . ?
B4 C20 B3 B8 100.9(8) . . . . ?
B4 C20 B3 B9 38.1(8) . . . . ?
B4 C20 B3 B2 139.5(9) . . . . ?
B4 C20 B2 B8 -0.9(10) . . . . ?
B4 C20 B2 B3 -39.5(8) . . . . ?
B4 C20 B2 B1 99.3(9) . . . . ?
B4 C20 B2 B7 61.3(10) . . . . ?
B4 C20 B1 C19 31.7(7) . . . . ?
B4 C20 B1 B2 -107.3(9) . . . . ?
B4 C20 B1 B6 -5.7(9) . . . . ?
B4 C20 B1 B7 -69.3(9) . . . . ?
B4 C19 B5 B10 -101.9(8) . . . . ?
B4 C19 B5 B9 -39.0(7) . . . . ?
B4 C19 B5 B6 -140.6(9) . . . . ?
B4 C19 B1 C20 -31.2(7) . . . . ?
B4 C19 B1 B2 5.4(10) . . . . ?
B4 C19 B1 B6 107.2(9) . . . . ?
B4 C19 B1 B7 69.7(10) . . . . ?
B4 C19 B6 B10 -0.8(10) . . . . ?
B4 C19 B6 B5 38.1(8) . . . . ?
B4 C19 B6 B1 -100.7(9) . . . . ?
B4 C19 B6 B7 -63.5(10) . . . . ?
B4 B3 B9 B8 136.3(9) . . . . ?
B4 B3 B9 B10 99.9(9) . . . . ?
B4 B3 B9 B5 36.0(8) . . . . ?
B4 B3 B2 C20 34.8(7) . . . . ?
B4 B3 B2 B8 -101.5(8) . . . . ?
B4 B3 B2 B1 -1.5(10) . . . . ?
B4 B3 B2 B7 -65.1(9) . . . . ?
B4 B5 B9 B8 -99.8(8) . . . . ?
B4 B5 B9 B3 -36.1(8) . . . . ?
B4 B5 B9 B10 -137.5(9) . . . . ?
B4 B5 B6 C19 -34.8(7) . . . . ?
B4 B5 B6 B10 101.3(8) . . . . ?
B4 B5 B6 B1 0.2(10) . . . . ?
B4 B5 B6 B7 63.2(9) . . . . ?
B10 B8 B3 C20 -63.2(9) . . . . ?
B10 B8 B3 B4 -2.8(11) . . . . ?
B10 B8 B3 B9 36.5(7) . . . . ?
B10 B8 B3 B2 -101.4(9) . . . . ?
B10 B8 B9 B3 -139.5(8) . . . . ?
B10 B8 B9 B4 -100.7(8) . . . . ?
B10 B8 B9 B5 -37.8(6) . . . . ?
B10 B8 B2 C20 63.5(9) . . . . ?
B10 B8 B2 B3 101.2(9) . . . . ?
B10 B8 B2 B1 1.3(11) . . . . ?
B10 B8 B2 B7 -37.8(7) . . . . ?
B10 B8 B7 B2 138.0(8) . . . . ?
B10 B8 B7 B1 99.7(8) . . . . ?
B10 B8 B7 B6 37.1(6) . . . . ?
B10 B5 B9 B8 37.7(7) . . . . ?
B10 B5 B9 B3 101.4(9) . . . . ?
B10 B5 B9 B4 137.5(9) . . . . ?
B10 B5 B6 C19 -136.0(8) . . . . ?
B10 B5 B6 B1 -101.1(8) . . . . ?
B10 B5 B6 B7 -38.1(7) . . . . ?
B10 B6 B7 B8 -37.3(7) . . . . ?
B10 B6 B7 B2 -100.4(9) . . . . ?
B10 B6 B7 B1 -135.5(9) . . . . ?
C14 N3 C12 C11 161.0(12) . . . . ?
B5 C19 B4 Y1 -157.7(7) . . . . ?
B5 C19 B4 C20 138.3(8) . . . . ?
B5 C19 B4 B3 100.0(8) . . . . ?
B5 C19 B4 B9 38.0(7) . . . . ?
B5 C19 B1 C20 -99.2(8) . . . . ?
B5 C19 B1 B2 -62.7(10) . . . . ?
B5 C19 B1 B6 39.2(8) . . . . ?
B5 C19 B1 B7 1.6(11) . . . . ?
B5 C19 B6 B10 -38.9(7) . . . . ?
B5 C19 B6 B1 -138.8(9) . . . . ?
B5 C19 B6 B7 -101.6(9) . . . . ?
B5 B4 B9 B8 101.0(9) . . . . ?
B5 B4 B9 B3 139.9(9) . . . . ?
B5 B4 B9 B10 37.9(7) . . . . ?
B5 B10 B9 B8 -137.7(8) . . . . ?
B5 B10 B9 B3 -101.2(8) . . . . ?
B5 B10 B9 B4 -37.8(7) . . . . ?
B5 B10 B6 C19 37.9(6) . . . . ?
B5 B10 B6 B1 97.9(9) . . . . ?
B5 B10 B6 B7 137.3(9) . . . . ?
B5 B10 B7 B8 100.4(8) . . . . ?
B5 B10 B7 B2 63.1(9) . . . . ?
B5 B10 B7 B1 1.2(10) . . . . ?
B5 B10 B7 B6 -37.8(7) . . . . ?
B5 B6 B7 B8 1.0(9) . . . . ?
B5 B6 B7 B10 38.3(7) . . . . ?
B5 B6 B7 B2 -62.1(9) . . . . ?
B5 B6 B7 B1 -97.2(9) . . . . ?
C21 O1 C24 C23 37(2) . . . . ?
C21 C22 C23 C24 4(2) . . . . ?
C13 N3 C12 C11 -85.2(14) . . . . ?
B9 B8 B3 C20 -99.7(8) . . . . ?
B9 B8 B3 B4 -39.3(8) . . . . ?
B9 B8 B3 B2 -137.9(9) . . . . ?
B9 B8 B10 B5 37.6(7) . . . . ?
B9 B8 B10 B6 100.5(8) . . . . ?
B9 B8 B10 B7 138.1(7) . . . . ?
B9 B8 B2 C20 -0.3(10) . . . . ?
B9 B8 B2 B3 37.4(8) . . . . ?
B9 B8 B2 B1 -62.4(10) . . . . ?
B9 B8 B2 B7 -101.6(8) . . . . ?
B9 B8 B7 B10 -37.6(6) . . . . ?
B9 B8 B7 B2 100.4(8) . . . . ?
B9 B8 B7 B1 62.1(9) . . . . ?
B9 B8 B7 B6 -0.5(9) . . . . ?
B9 B3 B4 Y1 -155.4(9) . . . . ?
B9 B3 B4 C20 -137.3(9) . . . . ?
B9 B3 B4 C19 -97.1(8) . . . . ?
B9 B3 B4 B5 -35.7(8) . . . . ?
B9 B3 B2 C20 98.7(8) . . . . ?
B9 B3 B2 B8 -37.6(7) . . . . ?
B9 B3 B2 B1 62.4(9) . . . . ?
B9 B3 B2 B7 -1.2(11) . . . . ?
B9 B4 B5 C19 -136.4(9) . . . . ?
B9 B4 B5 B10 -38.1(7) . . . . ?
B9 B4 B5 B6 -101.4(9) . . . . ?
B9 B10 B5 C19 100.2(8) . . . . ?
B9 B10 B5 B4 38.4(7) . . . . ?
B9 B10 B5 B6 138.7(8) . . . . ?
B9 B10 B6 C19 1.1(9) . . . . ?
B9 B10 B6 B5 -36.8(7) . . . . ?
B9 B10 B6 B1 61.1(9) . . . . ?
B9 B10 B6 B7 100.5(8) . . . . ?
B9 B10 B7 B8 37.3(6) . . . . ?
B9 B10 B7 B2 0.0(9) . . . . ?
B9 B10 B7 B1 -61.9(9) . . . . ?
B9 B10 B7 B6 -100.9(8) . . . . ?
B9 B5 B6 C19 -99.0(8) . . . . ?
B9 B5 B6 B10 37.0(7) . . . . ?
B9 B5 B6 B1 -64.0(9) . . . . ?
B9 B5 B6 B7 -1.0(10) . . . . ?
C23 C22 C21 O1 18(2) . . . . ?
N4 C16 C15 N1 71.4(17) . . . . ?
C17 N4 C16 C15 179.4(13) . . . . ?
N1 C1 C2 C3 8.4(8) . . . . ?
N1 C1 C2 C9 -174.9(9) . . . . ?
C9 N2 C11 C12 -62.5(13) . . . . ?
C18 N4 C16 C15 57.9(16) . . . . ?
C10 N2 C11 C12 179.7(10) . . . . ?
C10 N2 C9 C2 -143.7(11) . . . . ?
B2 C20 C19 Y1 -147.0(7) . . . . ?
B2 C20 C19 B4 107.4(8) . . . . ?
B2 C20 C19 B5 68.7(9) . . . . ?
B2 C20 C19 B1 -37.3(7) . . . . ?
B2 C20 C19 B6 2.1(10) . . . . ?
B2 C20 B3 B8 -38.5(7) . . . . ?
B2 C20 B3 B4 -139.5(9) . . . . ?
B2 C20 B3 B9 -101.4(9) . . . . ?
B2 C20 B4 Y1 -162.0(8) . . . . ?
B2 C20 B4 C19 -97.4(8) . . . . ?
B2 C20 B4 B3 39.0(8) . . . . ?
B2 C20 B4 B5 -60.8(9) . . . . ?
B2 C20 B4 B9 1.7(11) . . . . ?
B2 C20 B1 C19 139.1(8) . . . . ?
B2 C20 B1 B6 101.7(8) . . . . ?
B2 C20 B1 B7 38.0(7) . . . . ?
B2 B8 B3 C20 38.2(6) . . . . ?
B2 B8 B3 B4 98.6(9) . . . . ?
B2 B8 B3 B9 137.9(9) . . . . ?
B2 B8 B10 B5 -62.4(10) . . . . ?
B2 B8 B10 B9 -100.0(8) . . . . ?
B2 B8 B10 B6 0.6(10) . . . . ?
B2 B8 B10 B7 38.1(8) . . . . ?
B2 B8 B9 B3 -37.5(7) . . . . ?
B2 B8 B9 B4 1.3(10) . . . . ?
B2 B8 B9 B10 102.0(8) . . . . ?
B2 B8 B9 B5 64.3(9) . . . . ?
B2 B8 B7 B10 -138.0(8) . . . . ?
B2 B8 B7 B1 -38.3(7) . . . . ?
B2 B8 B7 B6 -100.9(8) . . . . ?
B2 B3 B4 Y1 -53.5(10) . . . . ?
B2 B3 B4 C20 -35.5(7) . . . . ?
B2 B3 B4 C19 4.7(10) . . . . ?
B2 B3 B4 B5 66.2(10) . . . . ?
B2 B3 B4 B9 101.8(10) . . . . ?
B2 B3 B9 B8 37.5(7) . . . . ?
B2 B3 B9 B4 -98.7(10) . . . . ?
B2 B3 B9 B10 1.2(10) . . . . ?
B2 B3 B9 B5 -62.7(10) . . . . ?
B2 B1 B6 C19 101.6(10) . . . . ?
B2 B1 B6 B10 3.1(11) . . . . ?
B2 B1 B6 B5 66.2(10) . . . . ?
B2 B1 B6 B7 -36.2(8) . . . . ?
B2 B1 B7 B8 38.6(7) . . . . ?
B2 B1 B7 B10 101.4(9) . . . . ?
B2 B1 B7 B6 140.3(9) . . . . ?
B1 C20 C19 Y1 -109.7(7) . . . . ?
B1 C20 C19 B4 144.7(8) . . . . ?
B1 C20 C19 B5 106.0(9) . . . . ?
B1 C20 C19 B6 39.4(7) . . . . ?
B1 C20 B3 B8 0.1(10) . . . . ?
B1 C20 B3 B4 -100.9(9) . . . . ?
B1 C20 B3 B9 -62.8(10) . . . . ?
B1 C20 B3 B2 38.6(8) . . . . ?
B1 C20 B4 Y1 -95.5(6) . . . . ?
B1 C20 B4 C19 -30.9(7) . . . . ?
B1 C20 B4 B3 105.5(9) . . . . ?
B1 C20 B4 B5 5.7(9) . . . . ?
B1 C20 B4 B9 68.2(9) . . . . ?
B1 C20 B2 B8 -100.2(8) . . . . ?
B1 C20 B2 B3 -138.8(9) . . . . ?
B1 C20 B2 B7 -38.0(7) . . . . ?
B1 C19 B4 Y1 96.1(7) . . . . ?
B1 C19 B4 C20 32.1(7) . . . . ?
B1 C19 B4 B3 -6.3(9) . . . . ?
B1 C19 B4 B5 -106.3(9) . . . . ?
B1 C19 B4 B9 -68.3(9) . . . . ?
B1 C19 B5 B4 101.0(9) . . . . ?
B1 C19 B5 B10 -0.9(11) . . . . ?
B1 C19 B5 B9 62.0(10) . . . . ?
B1 C19 B5 B6 -39.6(8) . . . . ?
B1 C19 B6 B10 99.9(8) . . . . ?
B1 C19 B6 B5 138.8(9) . . . . ?
B1 C19 B6 B7 37.3(8) . . . . ?
B1 B2 B7 B8 -135.9(9) . . . . ?
B1 B2 B7 B10 -98.4(9) . . . . ?
B1 B2 B7 B6 -35.4(8) . . . . ?
B1 B6 B7 B8 98.2(9) . . . . ?
B1 B6 B7 B10 135.5(9) . . . . ?
B1 B6 B7 B2 35.1(8) . . . . ?
B6 C19 B4 Y1 164.5(9) . . . . ?
B6 C19 B4 C20 100.5(8) . . . . ?
B6 C19 B4 B3 62.2(9) . . . . ?
B6 C19 B4 B5 -37.8(8) . . . . ?
B6 C19 B4 B9 0.2(10) . . . . ?
B6 C19 B5 B4 140.6(9) . . . . ?
B6 C19 B5 B10 38.7(7) . . . . ?
B6 C19 B5 B9 101.6(9) . . . . ?
B6 C19 B1 C20 -138.4(8) . . . . ?
B6 C19 B1 B2 -101.8(8) . . . . ?
B6 C19 B1 B7 -37.5(7) . . . . ?
B6 B10 B5 C19 -38.5(7) . . . . ?
B6 B10 B5 B4 -100.3(9) . . . . ?
B6 B10 B5 B9 -138.7(8) . . . . ?
B6 B10 B9 B8 -101.0(8) . . . . ?
B6 B10 B9 B3 -64.5(9) . . . . ?
B6 B10 B9 B4 -1.0(9) . . . . ?
B6 B10 B9 B5 36.7(7) . . . . ?
B6 B10 B7 B8 138.2(8) . . . . ?
B6 B10 B7 B2 100.9(8) . . . . ?
B6 B10 B7 B1 39.0(7) . . . . ?
B6 B5 B9 B8 0.7(9) . . . . ?
B6 B5 B9 B3 64.4(9) . . . . ?
B6 B5 B9 B4 100.5(9) . . . . ?
B6 B5 B9 B10 -36.9(7) . . . . ?
B6 B1 B7 B8 -101.7(8) . . . . ?
B6 B1 B7 B10 -39.0(7) . . . . ?
B6 B1 B7 B2 -140.3(9) . . . . ?
B7 B8 B3 C20 0.8(10) . . . . ?
B7 B8 B3 B4 61.2(10) . . . . ?
B7 B8 B3 B9 100.5(8) . . . . ?
B7 B8 B3 B2 -37.4(8) . . . . ?
B7 B8 B10 B5 -100.5(8) . . . . ?
B7 B8 B10 B9 -138.1(7) . . . . ?
B7 B8 B10 B6 -37.6(7) . . . . ?
B7 B8 B9 B3 -101.9(8) . . . . ?
B7 B8 B9 B4 -63.1(9) . . . . ?
B7 B8 B9 B10 37.6(6) . . . . ?
B7 B8 B9 B5 -0.1(9) . . . . ?
B7 B8 B2 C20 101.3(8) . . . . ?
B7 B8 B2 B3 139.0(9) . . . . ?
B7 B8 B2 B1 39.2(8) . . . . ?
B7 B10 B5 C19 -0.3(10) . . . . ?
B7 B10 B5 B4 -62.1(9) . . . . ?
B7 B10 B5 B9 -100.5(8) . . . . ?
B7 B10 B5 B6 38.2(7) . . . . ?
B7 B10 B9 B8 -37.2(6) . . . . ?
B7 B10 B9 B3 -0.7(9) . . . . ?
B7 B10 B9 B4 62.8(9) . . . . ?
B7 B10 B9 B5 100.5(8) . . . . ?
B7 B10 B6 C19 -99.4(8) . . . . ?
B7 B10 B6 B5 -137.3(8) . . . . ?
B7 B10 B6 B1 -39.4(7) . . . . ?
B7 B2 B1 C20 137.6(9) . . . . ?
B7 B2 B1 C19 99.5(9) . . . . ?
B7 B2 B1 B6 36.0(8) . . . . ?
B7 B1 B6 C19 137.9(9) . . . . ?
B7 B1 B6 B10 39.3(8) . . . . ?
B7 B1 B6 B5 102.4(9) . . . . ?
C31 C25 C26 C27 179.99(9) . . . . ?
C31 C25 C30 C29 -179.99(9) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C25A 0.0 . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?
C31A C25A C26A C27A -179.8(3) . . . . ?
C31A C25A C30A C29A 179.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2375716'
_audit_update_record             
;
2025-01-26 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C48 H94 B20 N8 O2 Yb2), C7 H8'
_chemical_formula_sum            'C31 H55 B10 N4 O Yb'
_chemical_formula_weight         780.93
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   19.6191(10)
_cell_length_b                   12.8389(7)
_cell_length_c                   14.7285(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3709.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      3.35
_shelx_estimated_absorpt_T_max   0.749
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    2.552
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4251
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1478 before and 0.0961 after correction.
The Ratio of minimum to maximum transmission is 0.5701.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1605
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            168346
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         2.347
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3161
_reflns_number_total             4424
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4424
_refine_ls_number_restraints     780
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_gt           0.1309
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²+43.9191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2729
_refine_ls_wR_factor_ref         0.2931
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C9
 1.5 with sigma of 0.01
 N4-C16 = N4-C18 = N4-C17 = N2-C10 = N2-C11 = N2-C9 = N3-C12 = N3-C13 = N3-C14
 1.47 with sigma of 0.01
 N1-C15
 1.45 with sigma of 0.01
 C12-C11 = C15-C16 = C22-C21 = C23-C22 = C24-C23
 1.54 with sigma of 0.01
 C2-C1 = C3-C2 = N1-C8 = N1-C1
 1.4 with sigma of 0.01
 O1-C24 = O1-C21
 1.43 with sigma of 0.01
 C25-C31
 1.5 with sigma of 0.01
 C16-C18 = C16-C17 = C18-C17 = C9-C10 = C9-C11 = C10-C11 = C12-C13 = C12-C14 =
 C13-C14
 2.401 with sigma of 0.02
 C24-C22 = C21-C23
 2.515 with sigma of 0.02
 C21-C24
 2.336 with sigma of 0.02
 O1-C23 = O1-C22
 2.426 with sigma of 0.02
 B9-B10 \\sim B5-B10 \\sim B6-B10 \\sim B7-B10 \\sim B8-B10 \\sim B9-B8 \\sim
B5-B9 \\sim B5-B6 \\sim B7-B6 ~
 B8-B7 \\sim B8-B3 \\sim B9-B4 \\sim B5-B4 \\sim B9-B3 \\sim B8-B2 \\sim B7-B2
\\sim B7-B1 \\sim B6-B1 \\sim B2-B1
 \\sim B3-B2 \\sim B4-B3
 with sigma of 0.02
 C20-B1 \\sim C20-B2 \\sim C20-B3 \\sim C20-B4 \\sim C19-B6 \\sim C19-B5 \\sim
C19-B4 \\sim C19-B1
 with sigma of 0.02
 C31-C30 \\sim C31-C26
 with sigma of 0.02
3. Restrained planarity
 C1, C3, C2, C5, C4, C8, C6, N1, C7, C9, C15
 with sigma of 0.1
 C25, C31, C26, C30, C27, C29, C28
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C10) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(Yb1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C4(0.5) H4(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5)
 C8(0.5) C2(0.5) O1(0.5) C19(0.5) B8(0.5) H8(0.5) C24(0.5) H24A(0.5) H24B(0.5)
 N2(0.5) C22(0.5) H22A(0.5) H22B(0.5) B3(0.5) H3(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) B4(0.5) H4A(0.5) B10(0.5) H10(0.5) C14(0.5) H14A(0.5) H14B(0.5)
 H14C(0.5) B5(0.5) H5A(0.5) C21(0.5) H21A(0.5) H21B(0.5) C13(0.5) H13A(0.5)
 H13B(0.5) H13C(0.5) B9(0.5) H9(0.5) C23(0.5) H23A(0.5) H23B(0.5) N3(0.5)
 C12(0.5) H12A(0.5) H12B(0.5) N4(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5)
 C16(0.5) H16A(0.5) H16B(0.5) N1(0.5) C9(0.5) H9A(0.5) H9B(0.5) C15(0.5)
 H15A(0.5) H15B(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C10(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) B2(0.5) H2(0.5) B1(0.5) H1(0.5) B6(0.5) H6A(0.5) B7(0.5)
 H7A(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C25(0.5) C26(0.5) H26(0.5)
 C27(0.5) H27(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5) C30(0.5) H30(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C22(H22A,H22B), C11(H11A,H11B), C21(H21A,H21B), C23(H23A,
 H23B), C12(H12A,H12B), C16(H16A,H16B), C9(H9A,H9B), C15(H15A,H15B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30)
6.c Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C25(C26,C27,C28,C29,C30)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C10(H10A,H10B,H10C), C31(H31A,H31B,H31C)
6.e Boron cage BH refined with riding coordinates:
 B8(H8), B3(H3), B4(H4A), B10(H10), B5(H5A), B9(H9), B2(H2), B1(H1), B6(H6A),
 B7(H7A)
;
_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
Yb1 Yb 0.43790(4) 0.750000 0.27643(5) 0.1145(6) Uani 1 2 d S TU P . .
C1 C 0.4851(7) 0.750000 0.4231(10) 0.068(3) Uani 1 2 d DS TU P A .
C3 C 0.4833(6) 0.750000 0.5771(6) 0.070(3) Uani 1 2 d DGS TU P . .
C4 C 0.4682(6) 0.7720(12) 0.6673(8) 0.083(4) Uani 0.5 1 d G U P A -1
H4 H 0.426327 0.801069 0.682487 0.100 Uiso 0.5 1 calc R U P A -1
C5 C 0.5157(8) 0.7506(18) 0.7348(6) 0.089(4) Uani 0.5 1 d G U P A -1
H5 H 0.505607 0.765318 0.795128 0.107 Uiso 0.5 1 calc R U P A -1
C6 C 0.5783(7) 0.7072(15) 0.7121(8) 0.087(5) Uani 0.5 1 d G U P A -1
H6 H 0.610128 0.692831 0.757252 0.104 Uiso 0.5 1 calc R U P A -1
C7 C 0.5935(6) 0.6852(13) 0.6219(9) 0.082(5) Uani 0.5 1 d G U P A -1
H7 H 0.635371 0.656094 0.606735 0.099 Uiso 0.5 1 calc R U P A -1
C8 C 0.5460(7) 0.7066(10) 0.5544(6) 0.073(4) Uani 0.5 1 d DG U P A -1
C2 C 0.4467(6) 0.7755(8) 0.4986(8) 0.067(3) Uani 0.5 1 d D U P A -1
C20 C 0.4305(8) 0.750000 0.1106(10) 0.093(4) Uani 1 2 d DS TU P B .
O1 O 0.4995(11) 0.8900(17) 0.2667(14) 0.108(5) Uani 0.5 1 d D U P B -1
C19 C 0.3497(9) 0.7700(16) 0.1602(11) 0.094(4) Uani 0.5 1 d D U P B -1
B8 B 0.3710(8) 0.759(3) -0.0603(11) 0.098(4) Uani 0.5 1 d D U P B -1
H8 H 0.377244 0.755882 -0.134458 0.117 Uiso 0.5 1 calc R U P B -1
C24 C 0.5229(15) 0.937(3) 0.1835(13) 0.113(6) Uani 0.5 1 d D U P B -1
H24A H 0.489105 0.985267 0.160193 0.135 Uiso 0.5 1 calc R U P B -1
H24B H 0.531547 0.884174 0.137907 0.135 Uiso 0.5 1 calc R U P B -1
N2 N 0.3513(9) 0.8028(13) 0.3807(11) 0.076(4) Uani 0.5 1 d D U P A -1
C22 C 0.5864(15) 1.010(3) 0.3129(18) 0.116(6) Uani 0.5 1 d D U P B -1
H22A H 0.625234 0.976966 0.342049 0.139 Uiso 0.5 1 calc R U P B -1
H22B H 0.585789 1.083036 0.328833 0.139 Uiso 0.5 1 calc R U P B -1
B3 B 0.4204(9) 0.6805(19) 0.0130(12) 0.096(4) Uani 0.5 1 d D U P B -1
H3 H 0.458601 0.625206 -0.012676 0.115 Uiso 0.5 1 calc R U P B -1
C11 C 0.2982(10) 0.7215(13) 0.3889(15) 0.079(5) Uani 0.5 1 d D U P A -1
H11A H 0.279091 0.707143 0.329535 0.094 Uiso 0.5 1 calc R U P A -1
H11B H 0.261824 0.746522 0.427800 0.094 Uiso 0.5 1 calc R U P A -1
B4 B 0.3703(8) 0.6545(17) 0.1103(15) 0.095(4) Uani 0.5 1 d D U P B -1
H4A H 0.367734 0.571151 0.127188 0.115 Uiso 0.5 1 calc R U P B -1
B10 B 0.2900(8) 0.779(2) -0.0107(10) 0.097(4) Uani 0.5 1 d D U P B -1
H10 H 0.243744 0.787951 -0.052139 0.116 Uiso 0.5 1 calc R U P B -1
C14 C 0.4153(12) 0.494(2) 0.4136(17) 0.093(7) Uani 0.5 1 d D U P A -1
H14A H 0.386211 0.450724 0.450367 0.139 Uiso 0.5 1 calc R U P A -1
H14B H 0.446404 0.531010 0.451844 0.139 Uiso 0.5 1 calc R U P A -1
H14C H 0.440440 0.450529 0.372194 0.139 Uiso 0.5 1 calc R U P A -1
B5 B 0.2891(8) 0.7122(17) 0.0948(12) 0.096(4) Uani 0.5 1 d D U P B -1
H5A H 0.242415 0.677109 0.122527 0.115 Uiso 0.5 1 calc R U P B -1
C21 C 0.5191(14) 0.956(3) 0.3413(14) 0.111(6) Uani 0.5 1 d D U P B -1
H21A H 0.525919 0.914868 0.395821 0.133 Uiso 0.5 1 calc R U P B -1
H21B H 0.484073 1.007472 0.353136 0.133 Uiso 0.5 1 calc R U P B -1
C13 C 0.3275(12) 0.508(2) 0.3019(15) 0.088(7) Uani 0.5 1 d D U P A -1
H13A H 0.352796 0.453257 0.273188 0.133 Uiso 0.5 1 calc R U P A -1
H13B H 0.308752 0.553287 0.256339 0.133 Uiso 0.5 1 calc R U P A -1
H13C H 0.291210 0.478671 0.337286 0.133 Uiso 0.5 1 calc R U P A -1
B9 B 0.3319(9) 0.657(2) 0.0009(14) 0.097(4) Uani 0.5 1 d D U P B -1
H9 H 0.312782 0.586456 -0.032612 0.116 Uiso 0.5 1 calc R U P B -1
C23 C 0.5897(15) 0.995(3) 0.2081(18) 0.115(6) Uani 0.5 1 d D U P B -1
H23A H 0.591776 1.062317 0.177694 0.137 Uiso 0.5 1 calc R U P B -1
H23B H 0.629295 0.954663 0.190969 0.137 Uiso 0.5 1 calc R U P B -1
N3 N 0.3732(9) 0.5684(15) 0.3617(11) 0.082(5) Uani 0.5 1 d D U P A -1
C12 C 0.3283(12) 0.6204(16) 0.4291(13) 0.081(5) Uani 0.5 1 d D U P A -1
H12A H 0.354228 0.636687 0.483331 0.097 Uiso 0.5 1 calc R U P A -1
H12B H 0.291557 0.573724 0.446045 0.097 Uiso 0.5 1 calc R U P A -1
N4 N 0.5518(10) 0.6197(15) 0.2596(12) 0.082(5) Uani 0.5 1 d D U P A -1
C17 C 0.5387(17) 0.533(2) 0.1968(16) 0.094(8) Uani 0.5 1 d D U P A -1
H17A H 0.543444 0.468287 0.228485 0.141 Uiso 0.5 1 calc R U P A -1
H17B H 0.570781 0.535888 0.147672 0.141 Uiso 0.5 1 calc R U P A -1
H17C H 0.493226 0.538944 0.173160 0.141 Uiso 0.5 1 calc R U P A -1
C16 C 0.5835(14) 0.5777(18) 0.3425(12) 0.082(5) Uani 0.5 1 d D U P A -1
H16A H 0.624392 0.540266 0.325077 0.098 Uiso 0.5 1 calc R U P A -1
H16B H 0.552380 0.527512 0.369073 0.098 Uiso 0.5 1 calc R U P A -1
N1 N 0.5416(8) 0.6959(15) 0.4600(8) 0.071(3) Uani 0.5 1 d D U P A -1
C9 C 0.3795(8) 0.8236(17) 0.4723(12) 0.074(4) Uani 0.5 1 d D U P A -1
H9A H 0.345891 0.801053 0.516368 0.089 Uiso 0.5 1 calc R U P A -1
H9B H 0.384082 0.898444 0.478732 0.089 Uiso 0.5 1 calc R U P A -1
C15 C 0.6028(9) 0.6572(19) 0.4160(16) 0.079(4) Uani 0.5 1 d D U P A -1
H15A H 0.632198 0.624595 0.460575 0.095 Uiso 0.5 1 calc R U P A -1
H15B H 0.627414 0.714731 0.388682 0.095 Uiso 0.5 1 calc R U P A -1
C18 C 0.5967(14) 0.6977(18) 0.2187(17) 0.094(8) Uani 0.5 1 d D U P A -1
H18A H 0.580854 0.713928 0.158650 0.142 Uiso 0.5 1 calc R U P A -1
H18B H 0.642219 0.670731 0.215478 0.142 Uiso 0.5 1 calc R U P A -1
H18C H 0.596332 0.759741 0.255134 0.142 Uiso 0.5 1 calc R U P A -1
C10 C 0.3201(12) 0.8984(15) 0.3448(16) 0.078(5) Uani 0.5 1 d D U P A -1
H10A H 0.355121 0.948047 0.330698 0.116 Uiso 0.5 1 calc R U P A -1
H10B H 0.289932 0.927371 0.389554 0.116 Uiso 0.5 1 calc R U P A -1
H10C H 0.294797 0.882308 0.290843 0.116 Uiso 0.5 1 calc R U P A -1
B2 B 0.4336(9) 0.8166(18) 0.0104(12) 0.095(4) Uani 0.5 1 d D U P B -1
H2 H 0.480575 0.851582 -0.016597 0.114 Uiso 0.5 1 calc R U P B -1
B1 B 0.3902(8) 0.8681(15) 0.1055(14) 0.094(4) Uani 0.5 1 d D U P B -1
H1 H 0.403136 0.950049 0.118823 0.113 Uiso 0.5 1 calc R U P B -1
B6 B 0.3017(8) 0.8482(17) 0.0915(12) 0.095(4) Uani 0.5 1 d D U P B -1
H6A H 0.263342 0.903446 0.116939 0.114 Uiso 0.5 1 calc R U P B -1
B7 B 0.3530(9) 0.877(2) -0.0040(15) 0.097(4) Uani 0.5 1 d D U P B -1
H7A H 0.347957 0.951620 -0.040667 0.116 Uiso 0.5 1 calc R U P B -1
C31 C 0.2152(14) 0.320(3) 0.2118(18) 0.140(10) Uani 0.5 1 d D U P C -1
H31A H 0.231009 0.390806 0.218392 0.210 Uiso 0.5 1 calc R U P C -1
H31B H 0.212610 0.288104 0.270483 0.210 Uiso 0.5 1 calc R U P C -1
H31C H 0.170774 0.320708 0.184368 0.210 Uiso 0.5 1 calc R U P C -1
C25 C 0.2633(10) 0.2612(17) 0.1533(13) 0.144(7) Uani 0.5 1 d DG U P C -1
C26 C 0.3104(13) 0.3137(15) 0.0996(17) 0.137(7) Uani 0.5 1 d DG U P C -1
H26 H 0.311898 0.386146 0.100270 0.165 Uiso 0.5 1 calc R U P C -1
C27 C 0.3553(11) 0.258(2) 0.0451(15) 0.147(7) Uani 0.5 1 d G U P C -1
H27 H 0.386794 0.293189 0.009207 0.177 Uiso 0.5 1 calc R U P C -1
C28 C 0.3531(12) 0.150(2) 0.0442(16) 0.148(7) Uani 0.5 1 d G U P C -1
H28 H 0.383084 0.112586 0.007647 0.178 Uiso 0.5 1 calc R U P C -1
C29 C 0.3060(15) 0.0973(15) 0.098(2) 0.145(7) Uani 0.5 1 d G U P C -1
H29 H 0.304477 0.024940 0.097149 0.174 Uiso 0.5 1 calc R U P C -1
C30 C 0.2611(12) 0.1530(17) 0.1523(17) 0.140(7) Uani 0.5 1 d DG U P C -1
H30 H 0.229580 0.117896 0.188213 0.168 Uiso 0.5 1 calc R U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 C1 2.350(14) . ?
Yb1 C20 2.447(15) . ?
Yb1 O1 2.170(19) . ?
Yb1 C19 2.448(16) . ?
Yb1 N2 2.389(17) . ?
Yb1 B4 3.04(2) . ?
Yb1 N3 2.94(2) . ?
Yb1 N4 2.80(2) . ?
Yb1 C10 3.16(2) . ?
Yb1 B1 3.08(2) . ?
C1 C2 1.383(10) . ?
C1 N1 1.417(9) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C3 C2 1.401(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 N1 1.400(9) . ?
C2 C9 1.505(10) . ?
C20 C19 1.76(3) . ?
C20 B3 1.702(17) . ?
C20 B4 1.702(17) . ?
C20 B2 1.706(17) . ?
C20 B1 1.711(18) . ?
O1 C24 1.441(10) . ?
O1 C21 1.440(10) . ?
C19 B4 1.703(18) . ?
C19 B5 1.700(16) . ?
C19 B1 1.694(18) . ?
C19 B6 1.708(17) . ?
B8 H8 1.1000 . ?
B8 B3 1.769(17) . ?
B8 B10 1.767(16) . ?
B8 B9 1.766(17) . ?
B8 B2 1.771(16) . ?
B8 B7 1.764(17) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.553(10) . ?
N2 C11 1.480(10) . ?
N2 C9 1.482(10) . ?
N2 C10 1.470(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.548(10) . ?
C22 C23 1.555(10) . ?
B3 H3 1.1000 . ?
B3 B4 1.769(16) . ?
B3 B9 1.771(16) . ?
B3 B2 1.767(17) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.543(10) . ?
B4 H4A 1.1000 . ?
B4 B5 1.771(16) . ?
B4 B9 1.779(16) . ?
B10 H10 1.1000 . ?
B10 B5 1.773(16) . ?
B10 B9 1.772(17) . ?
B10 B6 1.765(16) . ?
B10 B7 1.772(17) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 N3 1.478(10) . ?
B5 H5A 1.1000 . ?
B5 B9 1.764(16) . ?
B5 B6 1.765(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 N3 1.477(10) . ?
B9 H9 1.1000 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
N3 C12 1.486(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N4 C17 1.468(10) . ?
N4 C16 1.472(10) . ?
N4 C18 1.464(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.535(10) . ?
N1 C15 1.451(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
B2 H2 1.1000 . ?
B2 B1 1.766(16) . ?
B2 B7 1.776(17) . ?
B1 H1 1.1000 . ?
B1 B6 1.768(16) . ?
B1 B7 1.774(16) . ?
B6 H6A 1.1000 . ?
B6 B7 1.769(17) . ?
B7 H7A 1.1000 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C25 1.488(10) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?

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
C1 Yb1 C20 160.2(5) . . ?
C1 Yb1 C19 157.1(5) . . ?
C1 Yb1 N2 71.9(5) . . ?
C1 Yb1 B4 155.7(4) . . ?
C1 Yb1 N3 77.1(4) . . ?
C1 Yb1 N4 76.5(4) . . ?
C1 Yb1 C10 89.7(4) . . ?
C1 Yb1 B1 150.4(4) . . ?
C20 Yb1 C19 42.2(6) . . ?
C20 Yb1 B4 34.0(4) . . ?
C20 Yb1 N3 113.7(4) . . ?
C20 Yb1 N4 87.7(5) . . ?
C20 Yb1 C10 105.9(5) . . ?
C20 Yb1 B1 33.6(4) . . ?
O1 Yb1 C1 80.9(6) . . ?
O1 Yb1 C20 88.1(6) . . ?
O1 Yb1 C19 105.1(8) . . ?
O1 Yb1 N2 101.7(7) . . ?
O1 Yb1 B4 121.6(7) . . ?
O1 Yb1 N3 157.9(7) . . ?
O1 Yb1 N4 92.6(8) . . ?
O1 Yb1 C10 85.9(7) . . ?
O1 Yb1 B1 73.0(7) . . ?
C19 Yb1 B4 34.0(4) . . ?
C19 Yb1 N3 94.4(5) . . ?
C19 Yb1 N4 124.4(6) . . ?
C19 Yb1 C10 69.1(6) . . ?
C19 Yb1 B1 33.2(4) . . ?
N2 Yb1 C20 126.9(5) . . ?
N2 Yb1 C19 85.3(6) . . ?
N2 Yb1 B4 108.8(5) . . ?
N2 Yb1 N3 69.1(5) . . ?
N2 Yb1 N4 142.5(5) . . ?
N2 Yb1 C10 26.3(4) . . ?
N2 Yb1 B1 99.8(5) . . ?
B4 Yb1 C10 100.4(6) . . ?
B4 Yb1 B1 53.8(6) . . ?
N3 Yb1 B4 80.5(5) . . ?
N3 Yb1 C10 91.5(5) . . ?
N3 Yb1 B1 127.5(5) . . ?
N4 Yb1 B4 92.1(5) . . ?
N4 Yb1 N3 84.7(5) . . ?
N4 Yb1 C10 166.2(5) . . ?
N4 Yb1 B1 117.6(5) . . ?
B1 Yb1 C10 75.1(5) . . ?
C2 C1 Yb1 121.6(8) . . ?
C2 C1 N1 103.6(12) . . ?
N1 C1 Yb1 131.4(8) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 129.2(10) . . ?
C8 C3 C2 110.4(10) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 N1 103.0(10) . . ?
C7 C8 C3 120.0 . . ?
C7 C8 N1 137.0(10) . . ?
C1 C2 C3 109.2(12) . . ?
C1 C2 C9 111.6(11) . . ?
C3 C2 C9 139.2(13) . . ?
C19 C20 Yb1 68.9(6) . . ?
B3 C20 Yb1 148.1(9) . . ?
B3 C20 C19 108.7(9) . . ?
B3 C20 B2 62.4(7) . . ?
B3 C20 B1 111.9(12) . . ?
B4 C20 Yb1 92.5(9) . . ?
B4 C20 C19 58.8(8) . . ?
B4 C20 B3 62.6(7) . . ?
B4 C20 B2 112.6(11) . . ?
B4 C20 B1 108.6(13) . . ?
B2 C20 Yb1 149.4(9) . . ?
B2 C20 C19 108.5(9) . . ?
B2 C20 B1 62.2(7) . . ?
B1 C20 Yb1 94.1(9) . . ?
B1 C20 C19 58.3(8) . . ?
C24 O1 Yb1 125.5(15) . . ?
C21 O1 Yb1 125.8(14) . . ?
C21 O1 C24 108.5(12) . . ?
C20 C19 Yb1 68.9(6) . . ?
B4 C19 Yb1 92.4(10) . . ?
B4 C19 C20 58.7(8) . . ?
B4 C19 B6 112.8(12) . . ?
B5 C19 Yb1 147.6(11) . . ?
B5 C19 C20 109.2(10) . . ?
B5 C19 B4 62.7(8) . . ?
B5 C19 B6 62.4(7) . . ?
B1 C19 Yb1 94.5(9) . . ?
B1 C19 C20 59.3(8) . . ?
B1 C19 B4 109.3(13) . . ?
B1 C19 B5 112.5(12) . . ?
B1 C19 B6 62.6(8) . . ?
B6 C19 Yb1 149.9(11) . . ?
B6 C19 C20 109.6(10) . . ?
B3 B8 H8 121.5 . . ?
B3 B8 B2 59.9(6) . . ?
B10 B8 H8 121.1 . . ?
B10 B8 B3 108.7(9) . . ?
B10 B8 B2 108.8(9) . . ?
B9 B8 H8 121.8 . . ?
B9 B8 B3 60.1(6) . . ?
B9 B8 B10 60.2(6) . . ?
B9 B8 B2 108.0(9) . . ?
B2 B8 H8 121.5 . . ?
B7 B8 H8 121.5 . . ?
B7 B8 B3 108.3(9) . . ?
B7 B8 B10 60.3(6) . . ?
B7 B8 B9 108.1(9) . . ?
B7 B8 B2 60.3(6) . . ?
O1 C24 H24A 110.6 . . ?
O1 C24 H24B 110.6 . . ?
O1 C24 C23 105.8(10) . . ?
H24A C24 H24B 108.7 . . ?
C23 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
C11 N2 Yb1 110.7(12) . . ?
C11 N2 C9 108.4(12) . . ?
C9 N2 Yb1 111.8(11) . . ?
C10 N2 Yb1 107.6(13) . . ?
C10 N2 C11 109.0(12) . . ?
C10 N2 C9 109.5(12) . . ?
H22A C22 H22B 108.9 . . ?
C21 C22 H22A 110.9 . . ?
C21 C22 H22B 110.9 . . ?
C21 C22 C23 104.5(9) . . ?
C23 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
C20 B3 B8 106.2(10) . . ?
C20 B3 H3 123.4 . . ?
C20 B3 B4 58.7(7) . . ?
C20 B3 B9 106.7(10) . . ?
C20 B3 B2 58.9(7) . . ?
B8 B3 H3 122.2 . . ?
B8 B3 B4 107.3(9) . . ?
B8 B3 B9 59.9(6) . . ?
B4 B3 H3 122.4 . . ?
B4 B3 B9 60.3(6) . . ?
B9 B3 H3 121.6 . . ?
B2 B3 B8 60.1(7) . . ?
B2 B3 H3 122.1 . . ?
B2 B3 B4 106.6(11) . . ?
B2 B3 B9 108.0(10) . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 C12 110.8(17) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
Yb1 B4 H4A 103.4 . . ?
C20 B4 Yb1 53.5(8) . . ?
C20 B4 C19 62.4(12) . . ?
C20 B4 B3 58.7(6) . . ?
C20 B4 H4A 137.1 . . ?
C20 B4 B5 108.8(12) . . ?
C20 B4 B9 106.4(10) . . ?
C19 B4 Yb1 53.5(8) . . ?
C19 B4 B3 108.5(12) . . ?
C19 B4 H4A 137.6 . . ?
C19 B4 B5 58.6(6) . . ?
C19 B4 B9 105.8(10) . . ?
B3 B4 Yb1 109.5(8) . . ?
B3 B4 H4A 113.1 . . ?
B3 B4 B5 108.4(10) . . ?
B3 B4 B9 59.9(6) . . ?
B5 B4 Yb1 109.1(8) . . ?
B5 B4 H4A 113.2 . . ?
B5 B4 B9 59.6(6) . . ?
B9 B4 Yb1 154.9(12) . . ?
B9 B4 H4A 101.7 . . ?
B8 B10 H10 121.8 . . ?
B8 B10 B5 107.6(9) . . ?
B8 B10 B9 59.9(6) . . ?
B8 B10 B7 59.8(6) . . ?
B5 B10 H10 122.0 . . ?
B9 B10 H10 122.1 . . ?
B9 B10 B5 59.7(6) . . ?
B6 B10 B8 107.9(9) . . ?
B6 B10 H10 121.8 . . ?
B6 B10 B5 59.8(6) . . ?
B6 B10 B9 107.6(9) . . ?
B6 B10 B7 60.0(6) . . ?
B7 B10 H10 122.0 . . ?
B7 B10 B5 107.6(9) . . ?
B7 B10 B9 107.5(9) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
C19 B5 B4 58.7(7) . . ?
C19 B5 B10 106.2(10) . . ?
C19 B5 H5A 123.4 . . ?
C19 B5 B9 106.6(10) . . ?
C19 B5 B6 59.0(7) . . ?
B4 B5 B10 107.8(9) . . ?
B4 B5 H5A 122.0 . . ?
B10 B5 H5A 122.0 . . ?
B9 B5 B4 60.4(6) . . ?
B9 B5 B10 60.1(6) . . ?
B9 B5 H5A 121.6 . . ?
B9 B5 B6 107.9(10) . . ?
B6 B5 B4 106.9(10) . . ?
B6 B5 B10 59.8(6) . . ?
B6 B5 H5A 122.1 . . ?
O1 C21 C22 106.5(10) . . ?
O1 C21 H21A 110.4 . . ?
O1 C21 H21B 110.4 . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
B8 B9 B3 60.0(6) . . ?
B8 B9 B4 107.0(10) . . ?
B8 B9 B10 59.9(6) . . ?
B8 B9 H9 122.1 . . ?
B3 B9 B4 59.8(6) . . ?
B3 B9 B10 108.4(10) . . ?
B3 B9 H9 121.3 . . ?
B4 B9 H9 122.4 . . ?
B10 B9 B4 107.5(10) . . ?
B10 B9 H9 121.7 . . ?
B5 B9 B8 108.0(10) . . ?
B5 B9 B3 108.6(9) . . ?
B5 B9 B4 60.0(6) . . ?
B5 B9 B10 60.2(6) . . ?
B5 B9 H9 121.3 . . ?
C24 C23 C22 104.7(9) . . ?
C24 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
C22 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C14 N3 Yb1 119.7(14) . . ?
C14 N3 C12 106.1(12) . . ?
C13 N3 Yb1 115.1(13) . . ?
C13 N3 C14 107.9(13) . . ?
C13 N3 C12 105.9(12) . . ?
C12 N3 Yb1 100.7(13) . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
N3 C12 C11 110.4(17) . . ?
N3 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C17 N4 Yb1 111.6(15) . . ?
C17 N4 C16 108.6(13) . . ?
C16 N4 Yb1 118.9(14) . . ?
C18 N4 Yb1 96.2(14) . . ?
C18 N4 C17 111.3(14) . . ?
C18 N4 C16 109.7(13) . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C16 H16A 108.2 . . ?
N4 C16 H16B 108.2 . . ?
N4 C16 C15 116.4(19) . . ?
H16A C16 H16B 107.3 . . ?
C15 C16 H16A 108.2 . . ?
C15 C16 H16B 108.2 . . ?
C1 N1 C15 130.0(15) . . ?
C8 N1 C1 112.4(12) . . ?
C8 N1 C15 115.3(14) . . ?
C2 C9 H9A 107.5 . . ?
C2 C9 H9B 107.5 . . ?
N2 C9 C2 119.2(14) . . ?
N2 C9 H9A 107.5 . . ?
N2 C9 H9B 107.5 . . ?
H9A C9 H9B 107.0 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
N1 C15 C16 109.8(18) . . ?
N1 C15 H15A 109.7 . . ?
N1 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Yb1 C10 H10A 78.9 . . ?
Yb1 C10 H10B 154.5 . . ?
Yb1 C10 H10C 89.1 . . ?
N2 C10 Yb1 46.1(10) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 B2 B8 106.0(10) . . ?
C20 B2 B3 58.7(7) . . ?
C20 B2 H2 123.2 . . ?
C20 B2 B1 59.0(7) . . ?
C20 B2 B7 107.0(10) . . ?
B8 B2 H2 122.5 . . ?
B8 B2 B7 59.6(6) . . ?
B3 B2 B8 60.0(7) . . ?
B3 B2 H2 122.3 . . ?
B3 B2 B7 107.8(10) . . ?
B1 B2 B8 106.7(9) . . ?
B1 B2 B3 106.4(11) . . ?
B1 B2 H2 122.5 . . ?
B1 B2 B7 60.1(6) . . ?
B7 B2 H2 121.6 . . ?
Yb1 B1 H1 104.7 . . ?
C20 B1 Yb1 52.3(8) . . ?
C20 B1 B2 58.8(7) . . ?
C20 B1 H1 137.2 . . ?
C20 B1 B6 109.3(12) . . ?
C20 B1 B7 106.8(10) . . ?
C19 B1 Yb1 52.3(8) . . ?
C19 B1 C20 62.4(12) . . ?
C19 B1 B2 109.0(13) . . ?
C19 B1 H1 137.2 . . ?
C19 B1 B6 59.1(6) . . ?
C19 B1 B7 106.8(10) . . ?
B2 B1 Yb1 108.5(8) . . ?
B2 B1 H1 112.9 . . ?
B2 B1 B6 109.1(10) . . ?
B2 B1 B7 60.2(6) . . ?
B6 B1 Yb1 108.8(8) . . ?
B6 B1 H1 112.6 . . ?
B6 B1 B7 59.9(6) . . ?
B7 B1 Yb1 154.1(11) . . ?
B7 B1 H1 101.1 . . ?
C19 B6 B10 106.3(10) . . ?
C19 B6 B5 58.6(7) . . ?
C19 B6 B1 58.3(7) . . ?
C19 B6 H6A 123.7 . . ?
C19 B6 B7 106.4(10) . . ?
B10 B6 B5 60.3(6) . . ?
B10 B6 B1 107.5(10) . . ?
B10 B6 H6A 121.8 . . ?
B10 B6 B7 60.2(6) . . ?
B5 B6 B1 106.1(10) . . ?
B5 B6 H6A 122.2 . . ?
B5 B6 B7 108.1(10) . . ?
B1 B6 H6A 122.7 . . ?
B1 B6 B7 60.2(6) . . ?
B7 B6 H6A 121.6 . . ?
B8 B7 B10 59.9(6) . . ?
B8 B7 B2 60.0(6) . . ?
B8 B7 B1 106.7(10) . . ?
B8 B7 B6 107.8(10) . . ?
B8 B7 H7A 122.2 . . ?
B10 B7 B2 108.3(10) . . ?
B10 B7 B1 106.8(10) . . ?
B10 B7 H7A 122.0 . . ?
B2 B7 H7A 121.3 . . ?
B1 B7 B2 59.6(6) . . ?
B1 B7 H7A 122.8 . . ?
B6 B7 B10 59.8(6) . . ?
B6 B7 B2 108.5(10) . . ?
B6 B7 B1 59.8(6) . . ?
B6 B7 H7A 121.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
C26 C25 C31 120.2(8) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 C31 119.8(8) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?

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
Yb1 C1 C2 C3 168.8(4) . . . . ?
Yb1 C1 C2 C9 -12.3(11) . . . . ?
Yb1 C1 N1 C8 -171.0(10) . . . . ?
Yb1 C1 N1 C15 27(3) . . . . ?
Yb1 C20 C19 B4 -106.7(10) . . . . ?
Yb1 C20 C19 B5 -145.5(11) . . . . ?
Yb1 C20 C19 B1 109.2(11) . . . . ?
Yb1 C20 C19 B6 147.9(11) . . . . ?
Yb1 C20 B3 B8 143.0(16) . . . . ?
Yb1 C20 B3 B4 42.3(17) . . . . ?
Yb1 C20 B3 B9 80(2) . . . . ?
Yb1 C20 B3 B2 -178(2) . . . . ?
Yb1 C20 B4 C19 63.4(8) . . . . ?
Yb1 C20 B4 B3 -159.2(9) . . . . ?
Yb1 C20 B4 B5 100.3(9) . . . . ?
Yb1 C20 B4 B9 163.1(9) . . . . ?
Yb1 C20 B2 B8 -143.2(17) . . . . ?
Yb1 C20 B2 B3 178(2) . . . . ?
Yb1 C20 B2 B1 -42.9(18) . . . . ?
Yb1 C20 B2 B7 -81(2) . . . . ?
Yb1 C20 B1 C19 -62.1(8) . . . . ?
Yb1 C20 B1 B2 159.7(9) . . . . ?
Yb1 C20 B1 B6 -99.2(9) . . . . ?
Yb1 C20 B1 B7 -162.6(8) . . . . ?
Yb1 O1 C24 C23 -153(2) . . . . ?
Yb1 O1 C21 C22 154(2) . . . . ?
Yb1 C19 B4 C20 -63.4(8) . . . . ?
Yb1 C19 B4 B3 -101.0(9) . . . . ?
Yb1 C19 B4 B5 158.3(10) . . . . ?
Yb1 C19 B4 B9 -163.9(8) . . . . ?
Yb1 C19 B5 B4 -43.6(18) . . . . ?
Yb1 C19 B5 B10 -144.9(18) . . . . ?
Yb1 C19 B5 B9 -82(2) . . . . ?
Yb1 C19 B5 B6 177(2) . . . . ?
Yb1 C19 B1 C20 62.1(9) . . . . ?
Yb1 C19 B1 B2 99.1(10) . . . . ?
Yb1 C19 B1 B6 -159.5(11) . . . . ?
Yb1 C19 B1 B7 162.7(9) . . . . ?
Yb1 C19 B6 B10 144.9(19) . . . . ?
Yb1 C19 B6 B5 -177(2) . . . . ?
Yb1 C19 B6 B1 44.1(19) . . . . ?
Yb1 C19 B6 B7 82(2) . . . . ?
Yb1 N2 C11 C12 63.6(17) . . . . ?
Yb1 N2 C9 C2 -21.6(18) . . . . ?
Yb1 B4 B5 C19 18.3(9) . . . . ?
Yb1 B4 B5 B10 116.8(9) . . . . ?
Yb1 B4 B5 B9 155.2(11) . . . . ?
Yb1 B4 B5 B6 53.8(11) . . . . ?
Yb1 B4 B9 B8 32(2) . . . . ?
Yb1 B4 B9 B3 70.7(18) . . . . ?
Yb1 B4 B9 B10 -31(2) . . . . ?
Yb1 B4 B9 B5 -69.1(18) . . . . ?
Yb1 N3 C12 C11 37.4(17) . . . . ?
Yb1 N4 C16 C15 -52(2) . . . . ?
Yb1 B1 B6 C19 -17.0(9) . . . . ?
Yb1 B1 B6 B10 -115.6(9) . . . . ?
Yb1 B1 B6 B5 -52.3(10) . . . . ?
Yb1 B1 B6 B7 -154.3(11) . . . . ?
Yb1 B1 B7 B8 -31(2) . . . . ?
Yb1 B1 B7 B10 32(2) . . . . ?
Yb1 B1 B7 B2 -70.0(17) . . . . ?
Yb1 B1 B7 B6 70.1(18) . . . . ?
C1 C2 C9 N2 22.7(18) . . . . ?
C1 N1 C15 C16 -60(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C8 N1 C1 12.0(17) . . . . ?
C3 C8 N1 C15 176.5(16) . . . . ?
C3 C2 C9 N2 -159.0(12) . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C3 C8 N1 179.7(14) . . . . ?
C4 C3 C2 C1 172.2(9) . . . . ?
C4 C3 C2 C9 -6.2(19) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C6 C7 C8 N1 -180(2) . . . . ?
C7 C8 N1 C1 -168.4(8) . . . . ?
C7 C8 N1 C15 -4(3) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C8 C3 C2 C1 -0.6(8) . . . . ?
C8 C3 C2 C9 -179.0(16) . . . . ?
C8 N1 C15 C16 138.4(19) . . . . ?
C2 C1 N1 C8 -12.5(17) . . . . ?
C2 C1 N1 C15 -174.0(19) . . . . ?
C2 C3 C4 C5 -172.2(8) . . . . ?
C2 C3 C8 C7 173.6(6) . . . . ?
C2 C3 C8 N1 -6.8(13) . . . . ?
C20 C19 B4 Yb1 63.4(8) . . . . ?
C20 C19 B4 B3 -37.6(8) . . . . ?
C20 C19 B4 B5 -138.3(9) . . . . ?
C20 C19 B4 B9 -100.5(10) . . . . ?
C20 C19 B5 B4 37.0(9) . . . . ?
C20 C19 B5 B10 -64.3(10) . . . . ?
C20 C19 B5 B9 -1.3(11) . . . . ?
C20 C19 B5 B6 -102.6(10) . . . . ?
C20 C19 B1 Yb1 -62.1(9) . . . . ?
C20 C19 B1 B2 37.0(8) . . . . ?
C20 C19 B1 B6 138.4(9) . . . . ?
C20 C19 B1 B7 100.6(10) . . . . ?
C20 C19 B6 B10 63.5(10) . . . . ?
C20 C19 B6 B5 102.0(10) . . . . ?
C20 C19 B6 B1 -37.3(8) . . . . ?
C20 C19 B6 B7 0.5(11) . . . . ?
C20 B3 B4 Yb1 -17.6(9) . . . . ?
C20 B3 B4 C19 39.2(10) . . . . ?
C20 B3 B4 B5 101.3(12) . . . . ?
C20 B3 B4 B9 137.2(11) . . . . ?
C20 B3 B9 B8 99.4(10) . . . . ?
C20 B3 B9 B4 -37.3(9) . . . . ?
C20 B3 B9 B10 62.7(10) . . . . ?
C20 B3 B9 B5 -1.1(11) . . . . ?
C20 B3 B2 B8 -136.4(10) . . . . ?
C20 B3 B2 B1 -36.2(9) . . . . ?
C20 B3 B2 B7 -99.4(10) . . . . ?
C20 B4 B5 C19 -38.5(10) . . . . ?
C20 B4 B5 B10 60.0(12) . . . . ?
C20 B4 B5 B9 98.3(10) . . . . ?
C20 B4 B5 B6 -3.0(12) . . . . ?
C20 B4 B9 B8 -1.2(12) . . . . ?
C20 B4 B9 B3 37.2(9) . . . . ?
C20 B4 B9 B10 -64.3(11) . . . . ?
C20 B4 B9 B5 -102.6(12) . . . . ?
C20 B2 B1 Yb1 16.9(8) . . . . ?
C20 B2 B1 C19 -38.6(10) . . . . ?
C20 B2 B1 B6 -101.5(12) . . . . ?
C20 B2 B1 B7 -137.5(11) . . . . ?
C20 B2 B7 B8 -98.9(10) . . . . ?
C20 B2 B7 B10 -62.0(10) . . . . ?
C20 B2 B7 B1 37.3(9) . . . . ?
C20 B2 B7 B6 1.4(11) . . . . ?
C20 B1 B6 C19 38.6(10) . . . . ?
C20 B1 B6 B10 -60.1(12) . . . . ?
C20 B1 B6 B5 3.2(12) . . . . ?
C20 B1 B6 B7 -98.7(10) . . . . ?
C20 B1 B7 B8 1.7(12) . . . . ?
C20 B1 B7 B10 64.6(11) . . . . ?
C20 B1 B7 B2 -37.1(9) . . . . ?
C20 B1 B7 B6 102.9(12) . . . . ?
O1 C24 C23 C22 -20(4) . . . . ?
C19 C20 B3 B8 63.0(10) . . . . ?
C19 C20 B3 B4 -37.7(9) . . . . ?
C19 C20 B3 B9 0.3(11) . . . . ?
C19 C20 B3 B2 101.6(10) . . . . ?
C19 C20 B4 Yb1 -63.4(8) . . . . ?
C19 C20 B4 B3 137.4(9) . . . . ?
C19 C20 B4 B5 36.9(8) . . . . ?
C19 C20 B4 B9 99.6(10) . . . . ?
C19 C20 B2 B8 -63.6(10) . . . . ?
C19 C20 B2 B3 -102.0(10) . . . . ?
C19 C20 B2 B1 36.7(8) . . . . ?
C19 C20 B2 B7 -1.1(11) . . . . ?
C19 C20 B1 Yb1 62.1(8) . . . . ?
C19 C20 B1 B2 -138.3(9) . . . . ?
C19 C20 B1 B6 -37.2(8) . . . . ?
C19 C20 B1 B7 -100.5(10) . . . . ?
C19 B4 B5 B10 98.5(10) . . . . ?
C19 B4 B5 B9 136.9(11) . . . . ?
C19 B4 B5 B6 35.5(9) . . . . ?
C19 B4 B9 B8 64.0(11) . . . . ?
C19 B4 B9 B3 102.5(13) . . . . ?
C19 B4 B9 B10 1.0(12) . . . . ?
C19 B4 B9 B5 -37.3(9) . . . . ?
C19 B5 B9 B8 -62.1(10) . . . . ?
C19 B5 B9 B3 1.5(11) . . . . ?
C19 B5 B9 B4 37.6(9) . . . . ?
C19 B5 B9 B10 -99.5(10) . . . . ?
C19 B5 B6 B10 136.5(10) . . . . ?
C19 B5 B6 B1 35.2(9) . . . . ?
C19 B5 B6 B7 98.5(10) . . . . ?
C19 B1 B6 B10 -98.7(11) . . . . ?
C19 B1 B6 B5 -35.4(9) . . . . ?
C19 B1 B6 B7 -137.3(11) . . . . ?
C19 B1 B7 B8 -63.8(11) . . . . ?
C19 B1 B7 B10 -0.9(13) . . . . ?
C19 B1 B7 B2 -102.6(13) . . . . ?
C19 B1 B7 B6 37.4(9) . . . . ?
C19 B6 B7 B8 62.4(10) . . . . ?
C19 B6 B7 B10 99.7(10) . . . . ?
C19 B6 B7 B2 -1.2(11) . . . . ?
C19 B6 B7 B1 -36.9(9) . . . . ?
B8 B3 B4 Yb1 -116.4(9) . . . . ?
B8 B3 B4 C20 -98.8(10) . . . . ?
B8 B3 B4 C19 -59.5(12) . . . . ?
B8 B3 B4 B5 2.5(13) . . . . ?
B8 B3 B4 B9 38.4(9) . . . . ?
B8 B3 B9 B4 -136.7(11) . . . . ?
B8 B3 B9 B10 -36.7(8) . . . . ?
B8 B3 B9 B5 -100.5(10) . . . . ?
B8 B3 B2 C20 136.4(10) . . . . ?
B8 B3 B2 B1 100.2(9) . . . . ?
B8 B3 B2 B7 37.0(8) . . . . ?
B8 B10 B5 C19 62.9(11) . . . . ?
B8 B10 B5 B4 1.2(12) . . . . ?
B8 B10 B5 B9 -37.3(8) . . . . ?
B8 B10 B5 B6 100.9(10) . . . . ?
B8 B10 B9 B3 36.7(8) . . . . ?
B8 B10 B9 B4 99.9(9) . . . . ?
B8 B10 B9 B5 138.1(9) . . . . ?
B8 B10 B6 C19 -62.6(11) . . . . ?
B8 B10 B6 B5 -100.4(10) . . . . ?
B8 B10 B6 B1 -1.5(12) . . . . ?
B8 B10 B6 B7 37.2(8) . . . . ?
B8 B10 B7 B2 -37.0(8) . . . . ?
B8 B10 B7 B1 -99.9(10) . . . . ?
B8 B10 B7 B6 -138.2(10) . . . . ?
B8 B2 B1 Yb1 115.8(9) . . . . ?
B8 B2 B1 C20 98.9(10) . . . . ?
B8 B2 B1 C19 60.3(12) . . . . ?
B8 B2 B1 B6 -2.6(13) . . . . ?
B8 B2 B1 B7 -38.6(9) . . . . ?
B8 B2 B7 B10 36.9(8) . . . . ?
B8 B2 B7 B1 136.2(11) . . . . ?
B8 B2 B7 B6 100.3(10) . . . . ?
C24 O1 C21 C22 -31(3) . . . . ?
N2 C11 C12 N3 -71(2) . . . . ?
B3 C20 C19 Yb1 146.1(10) . . . . ?
B3 C20 C19 B4 39.4(9) . . . . ?
B3 C20 C19 B5 0.6(11) . . . . ?
B3 C20 C19 B1 -104.7(12) . . . . ?
B3 C20 C19 B6 -65.9(12) . . . . ?
B3 C20 B4 Yb1 159.2(9) . . . . ?
B3 C20 B4 C19 -137.4(9) . . . . ?
B3 C20 B4 B5 -100.5(10) . . . . ?
B3 C20 B4 B9 -37.7(9) . . . . ?
B3 C20 B2 B8 38.4(8) . . . . ?
B3 C20 B2 B1 138.7(11) . . . . ?
B3 C20 B2 B7 100.9(10) . . . . ?
B3 C20 B1 Yb1 161.2(12) . . . . ?
B3 C20 B1 C19 99.1(10) . . . . ?
B3 C20 B1 B2 -39.1(10) . . . . ?
B3 C20 B1 B6 62.0(12) . . . . ?
B3 C20 B1 B7 -1.4(14) . . . . ?
B3 B8 B10 B5 0.3(11) . . . . ?
B3 B8 B10 B9 -36.9(8) . . . . ?
B3 B8 B10 B6 63.5(10) . . . . ?
B3 B8 B10 B7 100.8(10) . . . . ?
B3 B8 B9 B4 38.3(8) . . . . ?
B3 B8 B9 B10 139.1(10) . . . . ?
B3 B8 B9 B5 101.6(10) . . . . ?
B3 B8 B2 C20 -37.8(8) . . . . ?
B3 B8 B2 B1 -99.6(10) . . . . ?
B3 B8 B2 B7 -138.4(10) . . . . ?
B3 B8 B7 B10 -101.6(9) . . . . ?
B3 B8 B7 B2 37.2(8) . . . . ?
B3 B8 B7 B1 -1.4(11) . . . . ?
B3 B8 B7 B6 -64.4(10) . . . . ?
B3 B4 B5 C19 -100.8(13) . . . . ?
B3 B4 B5 B10 -2.3(13) . . . . ?
B3 B4 B5 B9 36.0(9) . . . . ?
B3 B4 B5 B6 -65.3(12) . . . . ?
B3 B4 B9 B8 -38.4(9) . . . . ?
B3 B4 B9 B10 -101.5(10) . . . . ?
B3 B4 B9 B5 -139.8(11) . . . . ?
B3 B2 B1 Yb1 52.9(11) . . . . ?
B3 B2 B1 C20 36.0(9) . . . . ?
B3 B2 B1 C19 -2.6(12) . . . . ?
B3 B2 B1 B6 -65.5(12) . . . . ?
B3 B2 B1 B7 -101.5(10) . . . . ?
B3 B2 B7 B8 -37.1(8) . . . . ?
B3 B2 B7 B10 -0.2(11) . . . . ?
B3 B2 B7 B1 99.0(11) . . . . ?
B3 B2 B7 B6 63.2(11) . . . . ?
C11 N2 C9 C2 100.6(19) . . . . ?
C11 N2 C10 Yb1 -120.0(16) . . . . ?
B4 C20 C19 Yb1 106.7(10) . . . . ?
B4 C20 C19 B5 -38.8(9) . . . . ?
B4 C20 C19 B1 -144.1(13) . . . . ?
B4 C20 C19 B6 -105.4(12) . . . . ?
B4 C20 B3 B8 100.7(10) . . . . ?
B4 C20 B3 B9 38.0(9) . . . . ?
B4 C20 B3 B2 139.3(11) . . . . ?
B4 C20 B2 B8 -0.4(13) . . . . ?
B4 C20 B2 B3 -38.9(10) . . . . ?
B4 C20 B2 B1 99.8(14) . . . . ?
B4 C20 B2 B7 62.1(12) . . . . ?
B4 C20 B1 Yb1 94.0(11) . . . . ?
B4 C20 B1 C19 31.9(11) . . . . ?
B4 C20 B1 B2 -106.3(12) . . . . ?
B4 C20 B1 B6 -5.2(13) . . . . ?
B4 C20 B1 B7 -68.6(13) . . . . ?
B4 C19 B5 B10 -101.3(10) . . . . ?
B4 C19 B5 B9 -38.4(9) . . . . ?
B4 C19 B5 B6 -139.6(11) . . . . ?
B4 C19 B1 Yb1 -94.2(12) . . . . ?
B4 C19 B1 C20 -32.1(11) . . . . ?
B4 C19 B1 B2 4.9(14) . . . . ?
B4 C19 B1 B6 106.3(13) . . . . ?
B4 C19 B1 B7 68.5(14) . . . . ?
B4 C19 B6 B10 0.1(13) . . . . ?
B4 C19 B6 B5 38.6(10) . . . . ?
B4 C19 B6 B1 -100.7(14) . . . . ?
B4 C19 B6 B7 -62.9(12) . . . . ?
B4 B3 B9 B8 136.7(11) . . . . ?
B4 B3 B9 B10 100.0(10) . . . . ?
B4 B3 B9 B5 36.1(9) . . . . ?
B4 B3 B2 C20 35.5(9) . . . . ?
B4 B3 B2 B8 -100.8(9) . . . . ?
B4 B3 B2 B1 -0.6(11) . . . . ?
B4 B3 B2 B7 -63.9(10) . . . . ?
B4 B5 B9 B8 -99.7(10) . . . . ?
B4 B5 B9 B3 -36.1(9) . . . . ?
B4 B5 B9 B10 -137.0(10) . . . . ?
B4 B5 B6 C19 -35.3(9) . . . . ?
B4 B5 B6 B10 101.1(9) . . . . ?
B4 B5 B6 B1 -0.1(11) . . . . ?
B4 B5 B6 B7 63.2(10) . . . . ?
B10 B8 B3 C20 -63.3(11) . . . . ?
B10 B8 B3 B4 -1.8(12) . . . . ?
B10 B8 B3 B9 36.9(8) . . . . ?
B10 B8 B3 B2 -101.3(10) . . . . ?
B10 B8 B9 B3 -139.1(10) . . . . ?
B10 B8 B9 B4 -100.7(10) . . . . ?
B10 B8 B9 B5 -37.5(8) . . . . ?
B10 B8 B2 C20 63.4(11) . . . . ?
B10 B8 B2 B3 101.3(10) . . . . ?
B10 B8 B2 B1 1.7(12) . . . . ?
B10 B8 B2 B7 -37.2(8) . . . . ?
B10 B8 B7 B2 138.8(9) . . . . ?
B10 B8 B7 B1 100.2(9) . . . . ?
B10 B8 B7 B6 37.2(8) . . . . ?
B10 B5 B9 B8 37.4(8) . . . . ?
B10 B5 B9 B3 101.0(10) . . . . ?
B10 B5 B9 B4 137.0(10) . . . . ?
B10 B5 B6 C19 -136.5(10) . . . . ?
B10 B5 B6 B1 -101.3(9) . . . . ?
B10 B5 B6 B7 -38.0(8) . . . . ?
B10 B6 B7 B8 -37.3(8) . . . . ?
B10 B6 B7 B2 -100.8(10) . . . . ?
B10 B6 B7 B1 -136.6(11) . . . . ?
C14 N3 C12 C11 162.9(19) . . . . ?
B5 C19 B4 Yb1 -158.3(10) . . . . ?
B5 C19 B4 C20 138.3(9) . . . . ?
B5 C19 B4 B3 100.7(10) . . . . ?
B5 C19 B4 B9 37.8(9) . . . . ?
B5 C19 B1 Yb1 -161.8(15) . . . . ?
B5 C19 B1 C20 -99.7(11) . . . . ?
B5 C19 B1 B2 -62.7(13) . . . . ?
B5 C19 B1 B6 38.7(10) . . . . ?
B5 C19 B1 B7 0.9(14) . . . . ?
B5 C19 B6 B10 -38.5(8) . . . . ?
B5 C19 B6 B1 -139.3(12) . . . . ?
B5 C19 B6 B7 -101.5(10) . . . . ?
B5 B4 B9 B8 101.4(10) . . . . ?
B5 B4 B9 B3 139.8(11) . . . . ?
B5 B4 B9 B10 38.3(8) . . . . ?
B5 B10 B9 B8 -138.1(9) . . . . ?
B5 B10 B9 B3 -101.4(10) . . . . ?
B5 B10 B9 B4 -38.2(8) . . . . ?
B5 B10 B6 C19 37.7(8) . . . . ?
B5 B10 B6 B1 98.9(10) . . . . ?
B5 B10 B6 B7 137.6(10) . . . . ?
B5 B10 B7 B8 100.5(9) . . . . ?
B5 B10 B7 B2 63.5(10) . . . . ?
B5 B10 B7 B1 0.7(11) . . . . ?
B5 B10 B7 B6 -37.7(8) . . . . ?
B5 B6 B7 B8 0.8(11) . . . . ?
B5 B6 B7 B10 38.0(8) . . . . ?
B5 B6 B7 B2 -62.8(10) . . . . ?
B5 B6 B7 B1 -98.6(11) . . . . ?
C21 O1 C24 C23 32(3) . . . . ?
C21 C22 C23 C24 2(4) . . . . ?
C13 N3 C12 C11 -83(2) . . . . ?
B9 B8 B3 C20 -100.2(10) . . . . ?
B9 B8 B3 B4 -38.7(9) . . . . ?
B9 B8 B3 B2 -138.2(10) . . . . ?
B9 B8 B10 B5 37.2(8) . . . . ?
B9 B8 B10 B6 100.3(10) . . . . ?
B9 B8 B10 B7 137.7(9) . . . . ?
B9 B8 B2 C20 -0.4(11) . . . . ?
B9 B8 B2 B3 37.4(8) . . . . ?
B9 B8 B2 B1 -62.2(11) . . . . ?
B9 B8 B2 B7 -101.0(10) . . . . ?
B9 B8 B7 B10 -37.9(8) . . . . ?
B9 B8 B7 B2 100.8(9) . . . . ?
B9 B8 B7 B1 62.2(10) . . . . ?
B9 B8 B7 B6 -0.7(11) . . . . ?
B9 B3 B4 Yb1 -154.9(11) . . . . ?
B9 B3 B4 C20 -137.2(11) . . . . ?
B9 B3 B4 C19 -98.0(10) . . . . ?
B9 B3 B4 B5 -35.9(9) . . . . ?
B9 B3 B2 C20 99.0(10) . . . . ?
B9 B3 B2 B8 -37.3(8) . . . . ?
B9 B3 B2 B1 62.9(10) . . . . ?
B9 B3 B2 B7 -0.3(11) . . . . ?
B9 B4 B5 C19 -136.9(11) . . . . ?
B9 B4 B5 B10 -38.4(9) . . . . ?
B9 B4 B5 B6 -101.4(10) . . . . ?
B9 B10 B5 C19 100.2(10) . . . . ?
B9 B10 B5 B4 38.5(9) . . . . ?
B9 B10 B5 B6 138.1(10) . . . . ?
B9 B10 B6 C19 0.6(11) . . . . ?
B9 B10 B6 B5 -37.2(8) . . . . ?
B9 B10 B6 B1 61.7(11) . . . . ?
B9 B10 B6 B7 100.4(9) . . . . ?
B9 B10 B7 B8 37.6(8) . . . . ?
B9 B10 B7 B2 0.6(11) . . . . ?
B9 B10 B7 B1 -62.2(10) . . . . ?
B9 B10 B7 B6 -100.6(9) . . . . ?
B9 B5 B6 C19 -99.0(10) . . . . ?
B9 B5 B6 B10 37.5(8) . . . . ?
B9 B5 B6 B1 -63.8(10) . . . . ?
B9 B5 B6 B7 -0.5(11) . . . . ?
C23 C22 C21 O1 17(4) . . . . ?
N4 C16 C15 N1 72(3) . . . . ?
C17 N4 C16 C15 179(2) . . . . ?
N1 C1 C2 C3 7.6(10) . . . . ?
N1 C1 C2 C9 -173.5(13) . . . . ?
C9 N2 C11 C12 -59(2) . . . . ?
C9 N2 C10 Yb1 121.6(15) . . . . ?
C18 N4 C16 C15 57(3) . . . . ?
C10 N2 C11 C12 -178.3(17) . . . . ?
C10 N2 C9 C2 -140.7(18) . . . . ?
B2 C20 C19 Yb1 -147.5(10) . . . . ?
B2 C20 C19 B4 105.7(12) . . . . ?
B2 C20 C19 B5 67.0(11) . . . . ?
B2 C20 C19 B1 -38.4(9) . . . . ?
B2 C20 C19 B6 0.4(11) . . . . ?
B2 C20 B3 B8 -38.6(8) . . . . ?
B2 C20 B3 B4 -139.3(11) . . . . ?
B2 C20 B3 B9 -101.3(10) . . . . ?
B2 C20 B4 Yb1 -162.0(12) . . . . ?
B2 C20 B4 C19 -98.6(10) . . . . ?
B2 C20 B4 B3 38.8(10) . . . . ?
B2 C20 B4 B5 -61.8(12) . . . . ?
B2 C20 B4 B9 1.0(14) . . . . ?
B2 C20 B1 Yb1 -159.7(9) . . . . ?
B2 C20 B1 C19 138.3(9) . . . . ?
B2 C20 B1 B6 101.1(10) . . . . ?
B2 C20 B1 B7 37.8(9) . . . . ?
B2 B8 B3 C20 38.0(8) . . . . ?
B2 B8 B3 B4 99.5(11) . . . . ?
B2 B8 B3 B9 138.2(10) . . . . ?
B2 B8 B10 B5 -63.3(10) . . . . ?
B2 B8 B10 B9 -100.5(10) . . . . ?
B2 B8 B10 B6 -0.1(11) . . . . ?
B2 B8 B10 B7 37.2(8) . . . . ?
B2 B8 B9 B3 -37.3(8) . . . . ?
B2 B8 B9 B4 1.0(11) . . . . ?
B2 B8 B9 B10 101.7(9) . . . . ?
B2 B8 B9 B5 64.2(10) . . . . ?
B2 B8 B7 B10 -138.8(9) . . . . ?
B2 B8 B7 B1 -38.6(8) . . . . ?
B2 B8 B7 B6 -101.6(10) . . . . ?
B2 B3 B4 Yb1 -53.3(11) . . . . ?
B2 B3 B4 C20 -35.6(9) . . . . ?
B2 B3 B4 C19 3.6(12) . . . . ?
B2 B3 B4 B5 65.7(12) . . . . ?
B2 B3 B4 B9 101.6(10) . . . . ?
B2 B3 B9 B8 37.4(8) . . . . ?
B2 B3 B9 B4 -99.2(11) . . . . ?
B2 B3 B9 B10 0.7(11) . . . . ?
B2 B3 B9 B5 -63.1(11) . . . . ?
B2 B1 B6 C19 101.2(13) . . . . ?
B2 B1 B6 B10 2.5(13) . . . . ?
B2 B1 B6 B5 65.8(12) . . . . ?
B2 B1 B6 B7 -36.2(9) . . . . ?
B2 B1 B7 B8 38.8(8) . . . . ?
B2 B1 B7 B10 101.7(10) . . . . ?
B2 B1 B7 B6 140.0(11) . . . . ?
B1 C20 C19 Yb1 -109.2(11) . . . . ?
B1 C20 C19 B4 144.1(13) . . . . ?
B1 C20 C19 B5 105.4(12) . . . . ?
B1 C20 C19 B6 38.8(9) . . . . ?
B1 C20 B3 B8 0.5(13) . . . . ?
B1 C20 B3 B4 -100.3(14) . . . . ?
B1 C20 B3 B9 -62.2(12) . . . . ?
B1 C20 B3 B2 39.0(10) . . . . ?
B1 C20 B4 Yb1 -95.2(10) . . . . ?
B1 C20 B4 C19 -31.7(11) . . . . ?
B1 C20 B4 B3 105.6(13) . . . . ?
B1 C20 B4 B5 5.1(13) . . . . ?
B1 C20 B4 B9 67.9(13) . . . . ?
B1 C20 B2 B8 -100.2(10) . . . . ?
B1 C20 B2 B3 -138.7(11) . . . . ?
B1 C20 B2 B7 -37.8(9) . . . . ?
B1 C19 B4 Yb1 95.6(11) . . . . ?
B1 C19 B4 C20 32.3(11) . . . . ?
B1 C19 B4 B3 -5.3(14) . . . . ?
B1 C19 B4 B5 -106.0(13) . . . . ?
B1 C19 B4 B9 -68.2(13) . . . . ?
B1 C19 B5 B4 100.9(14) . . . . ?
B1 C19 B5 B10 -0.5(14) . . . . ?
B1 C19 B5 B9 62.5(13) . . . . ?
B1 C19 B5 B6 -38.8(10) . . . . ?
B1 C19 B6 B10 100.8(10) . . . . ?
B1 C19 B6 B5 139.3(12) . . . . ?
B1 C19 B6 B7 37.8(9) . . . . ?
B1 B2 B7 B8 -136.2(11) . . . . ?
B1 B2 B7 B10 -99.2(10) . . . . ?
B1 B2 B7 B6 -35.9(9) . . . . ?
B1 B6 B7 B8 99.3(10) . . . . ?
B1 B6 B7 B10 136.6(11) . . . . ?
B1 B6 B7 B2 35.8(9) . . . . ?
B6 C19 B4 Yb1 163.2(13) . . . . ?
B6 C19 B4 C20 99.8(11) . . . . ?
B6 C19 B4 B3 62.2(12) . . . . ?
B6 C19 B4 B5 -38.5(10) . . . . ?
B6 C19 B4 B9 -0.7(14) . . . . ?
B6 C19 B5 B4 139.6(11) . . . . ?
B6 C19 B5 B10 38.3(8) . . . . ?
B6 C19 B5 B9 101.3(10) . . . . ?
B6 C19 B1 Yb1 159.5(11) . . . . ?
B6 C19 B1 C20 -138.4(9) . . . . ?
B6 C19 B1 B2 -101.4(10) . . . . ?
B6 C19 B1 B7 -37.8(9) . . . . ?
B6 B10 B5 C19 -37.9(8) . . . . ?
B6 B10 B5 B4 -99.6(10) . . . . ?
B6 B10 B5 B9 -138.1(10) . . . . ?
B6 B10 B9 B8 -100.9(9) . . . . ?
B6 B10 B9 B3 -64.1(10) . . . . ?
B6 B10 B9 B4 -1.0(11) . . . . ?
B6 B10 B9 B5 37.3(8) . . . . ?
B6 B10 B7 B8 138.2(10) . . . . ?
B6 B10 B7 B2 101.2(10) . . . . ?
B6 B10 B7 B1 38.4(8) . . . . ?
B6 B5 B9 B8 0.0(11) . . . . ?
B6 B5 B9 B3 63.6(10) . . . . ?
B6 B5 B9 B4 99.7(11) . . . . ?
B6 B5 B9 B10 -37.3(8) . . . . ?
B6 B1 B7 B8 -101.2(10) . . . . ?
B6 B1 B7 B10 -38.3(8) . . . . ?
B6 B1 B7 B2 -140.0(11) . . . . ?
B7 B8 B3 C20 0.6(11) . . . . ?
B7 B8 B3 B4 62.2(11) . . . . ?
B7 B8 B3 B9 100.8(10) . . . . ?
B7 B8 B3 B2 -37.4(8) . . . . ?
B7 B8 B10 B5 -100.5(10) . . . . ?
B7 B8 B10 B9 -137.7(9) . . . . ?
B7 B8 B10 B6 -37.3(8) . . . . ?
B7 B8 B9 B3 -101.1(9) . . . . ?
B7 B8 B9 B4 -62.8(10) . . . . ?
B7 B8 B9 B10 37.9(8) . . . . ?
B7 B8 B9 B5 0.4(11) . . . . ?
B7 B8 B2 C20 100.6(10) . . . . ?
B7 B8 B2 B3 138.4(10) . . . . ?
B7 B8 B2 B1 38.9(9) . . . . ?
B7 B10 B5 C19 -0.1(11) . . . . ?
B7 B10 B5 B4 -61.8(11) . . . . ?
B7 B10 B5 B9 -100.3(9) . . . . ?
B7 B10 B5 B6 37.8(8) . . . . ?
B7 B10 B9 B8 -37.6(8) . . . . ?
B7 B10 B9 B3 -0.8(11) . . . . ?
B7 B10 B9 B4 62.3(10) . . . . ?
B7 B10 B9 B5 100.6(9) . . . . ?
B7 B10 B6 C19 -99.9(10) . . . . ?
B7 B10 B6 B5 -137.6(10) . . . . ?
B7 B10 B6 B1 -38.7(9) . . . . ?
B7 B2 B1 Yb1 154.4(10) . . . . ?
B7 B2 B1 C20 137.5(11) . . . . ?
B7 B2 B1 C19 98.9(10) . . . . ?
B7 B2 B1 B6 36.0(9) . . . . ?
B7 B1 B6 C19 137.3(11) . . . . ?
B7 B1 B6 B10 38.7(9) . . . . ?
B7 B1 B6 B5 102.0(10) . . . . ?
C31 C25 C26 C27 179.99(9) . . . . ?
C31 C25 C30 C29 -179.99(9) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2375717'
_audit_update_record             
;
2025-01-26 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT088_2c                  
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.30 Note
RESPONSE: Due to disorder.
;
_vrf_PLAT241_2c                  
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Er1 Check
RESPONSE: See above.
;
# end Validation Reply Form

_audit_creation_date             2024-07-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C48 H94 B20 Er2 N8 O2), C7 H8'
_chemical_formula_sum            'C31 H55 B10 Er N4 O'
_chemical_formula_weight         775.15
_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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   19.500(4)
_cell_length_b                   12.603(3)
_cell_length_c                   14.677(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3607.0(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9488
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.663
_exptl_absorpt_coefficient_mu    2.359
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1525 before and 0.1163 after correction.
The Ratio of minimum to maximum transmission is 0.5459.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1451
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54383
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.089
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2946
_reflns_number_total             3329
_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       'Bruker D8 Venture diffractometer'
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.141
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.345
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         3329
_refine_ls_number_restraints     1153
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.1478
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+113.0358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2755
_refine_ls_wR_factor_ref         0.2815
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C2
 1.5 with sigma of 0.01
 N1-C15 = N4-C10 = N4-C16 = N4-C17 = N3-C12 = N3-C13 = N3-C14 = N2-C11 = N2-C9
 = N2-C18
 1.47 with sigma of 0.01
 O1-C21 = O1-C24
 1.43 with sigma of 0.01
 C22-C21 = C23-C22 = C24-C23
 1.54 with sigma of 0.01
 O1-C22 = O1-C23
 2.426 with sigma of 0.02
 C21-C23 = C22-C24
 2.515 with sigma of 0.02
 C24-C21
 2.336 with sigma of 0.02
 C31-C30 \\sim C31-C26
 with sigma of 0.02
 C31A-C30A \\sim C31A-C26A
 with sigma of 0.02
 C9-C18 \\sim C9-C11 \\sim C18-C11
 with sigma of 0.02
 C16-C17 \\sim C16-C10 \\sim C17-C10
 with sigma of 0.02
 B6-B10 \\sim B5-B10 \\sim B9-B10 \\sim B8-B10 \\sim B7-B10 \\sim B8-B7 \\sim
B7-B2 \\sim B7-B1 \\sim B7-B6 ~
 B8-B2 \\sim B8-B3 \\sim B9-B8 \\sim B9-B3 \\sim B9-B4 \\sim B9-B5 \\sim B5-B4
\\sim B6-B1 \\sim B2-B1 \\sim B3-B2
 \\sim B4-B3
 with sigma of 0.02
 C19-B4 \\sim C19-B5 \\sim C19-B6 \\sim C19-B1
 with sigma of 0.02
 C20-B4 \\sim C20-B1 \\sim C20-B3 \\sim C20-B2
 with sigma of 0.02
3. Restrained planarity
 C30A, C25A, C29A, C31A, C26A, C28A, C27A
 with sigma of 0.01
 C30, C31, C25, C26, C29, C27, C28
 with sigma of 0.01
 C2, C1, C3, C4, C8, C9, C5, C6, C7, N1, C15
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.003 and
sigma for terminal atoms of 0.006
5. Others
 Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C25A)=Sof(C30A)=Sof(H30A)=
 Sof(C29A)=Sof(H29A)=Sof(C28A)=Sof(H28A)=Sof(C27A)=Sof(H27A)=Sof(C26A)=
 Sof(H26A)=0.5*(1-FVAR(2))
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C25)=Sof(C30)=Sof(H30)=Sof(C29)=
 Sof(H29)=Sof(C28)=Sof(H28)=Sof(C27)=Sof(H27)=Sof(C26)=Sof(H26)=0.5*FVAR(2)
 Fixed Sof: C2(0.5) C1(0.5) C3(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5) C6(0.5)
 H6(0.5) C7(0.5) H7(0.5) C8(0.5) B2(0.5) H2(0.5) C24(0.5) H24A(0.5) H24B(0.5)
 O1(0.5) B1(0.5) H1(0.5) C22(0.5) H22A(0.5) H22B(0.5) B7(0.5) H7A(0.5) B6(0.5)
 H6A(0.5) C21(0.5) H21A(0.5) H21B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C23(0.5)
 H23A(0.5) H23B(0.5) C11(0.5) H11A(0.5) H11B(0.5) N2(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) B3(0.5) H3(0.5) B4(0.5) H4A(0.5) B9(0.5) H9(0.5) B5(0.5)
 H5A(0.5) N3(0.5) N4(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C13(0.5)
 H13A(0.5) H13B(0.5) H13C(0.5) C12(0.5) H12A(0.5) H12B(0.5) N1(0.5) C14(0.5)
 H14A(0.5) H14B(0.5) H14C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C16(0.5)
 H16A(0.5) H16B(0.5) C15(0.5) H15A(0.5) H15B(0.5) C20(0.5) C19(0.5) B8(0.5)
 H8(0.5) B10(0.5) H10(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C22(H22A,H22B), C21(H21A,H21B), C9(H9A,H9B), C23(H23A,H23B),
 C11(H11A,H11B), C12(H12A,H12B), C16(H16A,H16B), C15(H15A,H15B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C30(H30), C29(H29), C28(H28), C27(H27),
 C26(H26), C30A(H30A), C29A(H29A), C28A(H28A), C27A(H27A), C26A(H26A)
6.c Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C25(C30,C29,C28,C27,C26), C25A(C30A,C29A,C28A,C27A,C26A)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C17(H17A,H17B,H17C), C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F)
6.e Boron cage BH refined with riding coordinates:
 B2(H2), B1(H1), B7(H7A), B6(H6A), B3(H3), B4(H4A), B9(H9), B5(H5A), B8(H8),
 B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.43950(5) 0.250000 0.77742(7) 0.0909(8) Uani 1 2 d S TU P . .
C2 C 0.4473(9) 0.2220(14) 0.9986(15) 0.030(4) Uani 0.5 1 d D U P A -1
C1 C 0.4851(10) 0.259(2) 0.9274(14) 0.032(4) Uani 0.5 1 d . U P A -1
C3 C 0.4830(6) 0.2381(12) 1.0808(8) 0.031(3) Uani 0.5 1 d G U P A -1
C4 C 0.4675(6) 0.2152(14) 1.1711(9) 0.034(4) Uani 0.5 1 d G U P A -1
H4 H 0.424898 0.183019 1.186145 0.041 Uiso 0.5 1 calc R U P A -1
C5 C 0.5143(8) 0.2393(17) 1.2395(7) 0.041(4) Uani 0.5 1 d G U P A -1
H5 H 0.503680 0.223612 1.301246 0.049 Uiso 0.5 1 calc R U P A -1
C6 C 0.5766(7) 0.2863(15) 1.2176(9) 0.040(4) Uani 0.5 1 d G U P A -1
H6 H 0.608587 0.302828 1.264312 0.048 Uiso 0.5 1 calc R U P A -1
C7 C 0.5921(6) 0.3093(14) 1.1273(11) 0.040(4) Uani 0.5 1 d G U P A -1
H7 H 0.634714 0.341452 1.112276 0.048 Uiso 0.5 1 calc R U P A -1
C8 C 0.5453(7) 0.2852(13) 1.0589(8) 0.036(4) Uani 0.5 1 d G U P A -1
B2 B 0.4316(10) 0.1606(16) 0.5097(11) 0.035(3) Uani 0.5 1 d D U P A -1
H2 H 0.478020 0.118819 0.482508 0.042 Uiso 0.5 1 calc R U P A -1
C24 C 0.5226(15) 0.059(3) 0.6865(13) 0.062(6) Uani 0.5 1 d D U P A -1
H24A H 0.529541 0.112723 0.638285 0.075 Uiso 0.5 1 calc R U P A -1
H24B H 0.488747 0.006105 0.664747 0.075 Uiso 0.5 1 calc R U P A -1
O1 O 0.4991(10) 0.1083(18) 0.7694(14) 0.061(5) Uani 0.5 1 d D U P A -1
B1 B 0.3860(10) 0.1135(19) 0.6054(13) 0.034(3) Uani 0.5 1 d D U P A -1
H1 H 0.403041 0.041098 0.643384 0.041 Uiso 0.5 1 calc R U P A -1
C22 C 0.5912(14) -0.004(3) 0.8168(17) 0.066(6) Uani 0.5 1 d D U P A -1
H22A H 0.595719 -0.078696 0.836912 0.080 Uiso 0.5 1 calc R U P A -1
H22B H 0.629016 0.038108 0.843571 0.080 Uiso 0.5 1 calc R U P A -1
B7 B 0.3483(10) 0.1085(16) 0.4957(13) 0.036(3) Uani 0.5 1 d D U P A -1
H7A H 0.339482 0.032213 0.458345 0.043 Uiso 0.5 1 calc R U P A -1
B6 B 0.2981(9) 0.144(2) 0.5915(12) 0.034(3) Uani 0.5 1 d D U P A -1
H6A H 0.256676 0.090207 0.617812 0.041 Uiso 0.5 1 calc R U P A -1
C21 C 0.5203(14) 0.042(3) 0.8444(14) 0.065(6) Uani 0.5 1 d D U P A -1
H21A H 0.486749 -0.015530 0.854590 0.078 Uiso 0.5 1 calc R U P A -1
H21B H 0.524234 0.084598 0.900929 0.078 Uiso 0.5 1 calc R U P A -1
C9 C 0.3795(10) 0.1744(18) 0.9741(13) 0.037(4) Uani 0.5 1 d D U P A -1
H9A H 0.383146 0.096471 0.981194 0.044 Uiso 0.5 1 calc R U P A -1
H9B H 0.345199 0.199521 1.018907 0.044 Uiso 0.5 1 calc R U P A -1
C23 C 0.5915(14) 0.004(3) 0.7109(17) 0.065(6) Uani 0.5 1 d D U P A -1
H23A H 0.630873 0.046795 0.689434 0.078 Uiso 0.5 1 calc R U P A -1
H23B H 0.594148 -0.067417 0.682903 0.078 Uiso 0.5 1 calc R U P A -1
C11 C 0.2986(12) 0.2781(18) 0.8896(16) 0.041(5) Uani 0.5 1 d D U P A -1
H11A H 0.262033 0.252055 0.930729 0.049 Uiso 0.5 1 calc R U P A -1
H11B H 0.278013 0.290473 0.828935 0.049 Uiso 0.5 1 calc R U P A -1
N2 N 0.3525(10) 0.1964(15) 0.8819(12) 0.039(4) Uani 0.5 1 d D U P A -1
C18 C 0.3212(14) 0.0984(18) 0.8462(19) 0.051(7) Uani 0.5 1 d D U P A -1
H18A H 0.296848 0.114137 0.789335 0.077 Uiso 0.5 1 calc R U P A -1
H18B H 0.288705 0.070174 0.891057 0.077 Uiso 0.5 1 calc R U P A -1
H18C H 0.357060 0.045725 0.834484 0.077 Uiso 0.5 1 calc R U P A -1
B3 B 0.4251(10) 0.3006(16) 0.5112(12) 0.036(3) Uani 0.5 1 d D U P A -1
H3 H 0.467329 0.352397 0.484771 0.043 Uiso 0.5 1 calc R U P A -1
B4 B 0.3760(9) 0.3359(19) 0.6081(13) 0.035(3) Uani 0.5 1 d D U P A -1
H4A H 0.377730 0.422790 0.623786 0.042 Uiso 0.5 1 calc R U P A -1
B9 B 0.3376(10) 0.3358(16) 0.4987(13) 0.036(3) Uani 0.5 1 d D U P A -1
H9 H 0.321654 0.410557 0.463376 0.043 Uiso 0.5 1 calc R U P A -1
B5 B 0.2912(9) 0.288(2) 0.5936(12) 0.033(3) Uani 0.5 1 d D U P A -1
H5A H 0.245409 0.331050 0.621087 0.040 Uiso 0.5 1 calc R U P A -1
N3 N 0.3764(11) 0.4335(19) 0.8606(14) 0.044(5) Uani 0.5 1 d D U P A -1
N4 N 0.5545(11) 0.3773(16) 0.7621(12) 0.042(4) Uani 0.5 1 d D U P A -1
C10 C 0.5449(17) 0.466(2) 0.6984(16) 0.047(7) Uani 0.5 1 d D U P A -1
H10A H 0.517727 0.441886 0.646124 0.070 Uiso 0.5 1 calc R U P A -1
H10B H 0.589772 0.490818 0.677127 0.070 Uiso 0.5 1 calc R U P A -1
H10C H 0.520935 0.523917 0.729248 0.070 Uiso 0.5 1 calc R U P A -1
C13 C 0.3293(15) 0.497(3) 0.8045(19) 0.051(7) Uani 0.5 1 d D U P A -1
H13A H 0.354659 0.555486 0.775942 0.076 Uiso 0.5 1 calc R U P A -1
H13B H 0.292811 0.526207 0.843058 0.076 Uiso 0.5 1 calc R U P A -1
H13C H 0.309058 0.452215 0.757113 0.076 Uiso 0.5 1 calc R U P A -1
C12 C 0.3288(14) 0.390(3) 0.9291(18) 0.043(5) Uani 0.5 1 d D U P A -1
H12A H 0.290889 0.440155 0.940437 0.052 Uiso 0.5 1 calc R U P A -1
H12B H 0.353290 0.377296 0.987238 0.052 Uiso 0.5 1 calc R U P A -1
N1 N 0.5451(10) 0.3047(18) 0.9670(15) 0.035(3) Uani 0.5 1 d D U P A -1
C14 C 0.4157(14) 0.511(2) 0.9143(19) 0.044(7) Uani 0.5 1 d D U P A -1
H14A H 0.448223 0.473681 0.953686 0.065 Uiso 0.5 1 calc R U P A -1
H14B H 0.384183 0.553060 0.951827 0.065 Uiso 0.5 1 calc R U P A -1
H14C H 0.440791 0.558328 0.873010 0.065 Uiso 0.5 1 calc R U P A -1
C17 C 0.6019(14) 0.301(2) 0.7202(17) 0.051(7) Uani 0.5 1 d D U P A -1
H17A H 0.603857 0.236555 0.757366 0.076 Uiso 0.5 1 calc R U P A -1
H17B H 0.647749 0.332569 0.716244 0.076 Uiso 0.5 1 calc R U P A -1
H17C H 0.585720 0.283142 0.658835 0.076 Uiso 0.5 1 calc R U P A -1
C16 C 0.5874(14) 0.419(2) 0.8449(14) 0.039(4) Uani 0.5 1 d D U P A -1
H16A H 0.630041 0.455334 0.825874 0.047 Uiso 0.5 1 calc R U P A -1
H16B H 0.556634 0.474126 0.870310 0.047 Uiso 0.5 1 calc R U P A -1
C15 C 0.6051(12) 0.347(2) 0.9189(19) 0.039(4) Uani 0.5 1 d D U P A -1
H15A H 0.634382 0.385757 0.963024 0.047 Uiso 0.5 1 calc R U P A -1
H15B H 0.632167 0.287693 0.893960 0.047 Uiso 0.5 1 calc R U P A -1
C20 C 0.4300(11) 0.2294(15) 0.6094(13) 0.033(3) Uani 0.5 1 d D U P A -1
C19 C 0.3496(11) 0.2207(13) 0.6600(16) 0.033(3) Uani 0.5 1 d D U P A -1
B8 B 0.3719(9) 0.2261(15) 0.4384(12) 0.035(3) Uani 0.5 1 d D U P A -1
H8 H 0.378297 0.228231 0.362579 0.042 Uiso 0.5 1 calc R U P A -1
B10 B 0.2902(10) 0.2163(14) 0.4895(14) 0.035(3) Uani 0.5 1 d D U P A -1
H10 H 0.242167 0.211433 0.447843 0.042 Uiso 0.5 1 calc R U P A -1
C31 C 0.224(2) 0.802(4) 0.696(3) 0.033(6) Uani 0.237(12) 1 d D U P B -1
H31A H 0.238660 0.801735 0.759396 0.050 Uiso 0.237(12) 1 calc R U P B -1
H31B H 0.178999 0.767116 0.690677 0.050 Uiso 0.237(12) 1 calc R U P B -1
H31C H 0.219454 0.876024 0.674727 0.050 Uiso 0.237(12) 1 calc R U P B -1
C25 C 0.2667(13) 0.755(3) 0.6474(17) 0.036(4) Uani 0.237(12) 1 d G U P B -1
C30 C 0.3136(17) 0.811(2) 0.595(2) 0.036(4) Uani 0.237(12) 1 d DG U P B -1
H30 H 0.313138 0.886047 0.595130 0.044 Uiso 0.237(12) 1 calc R U P B -1
C29 C 0.3611(16) 0.757(3) 0.542(2) 0.038(5) Uani 0.237(12) 1 d G U P B -1
H29 H 0.393082 0.794883 0.505635 0.046 Uiso 0.237(12) 1 calc R U P B -1
C28 C 0.3617(16) 0.646(3) 0.541(2) 0.038(5) Uani 0.237(12) 1 d G U P B -1
H28 H 0.394152 0.609223 0.504756 0.045 Uiso 0.237(12) 1 calc R U P B -1
C27 C 0.315(2) 0.590(2) 0.594(3) 0.037(5) Uani 0.237(12) 1 d G U P B -1
H27 H 0.315279 0.514724 0.593373 0.044 Uiso 0.237(12) 1 calc R U P B -1
C26 C 0.2674(16) 0.644(3) 0.647(2) 0.034(4) Uani 0.237(12) 1 d DG U P B -1
H26 H 0.235334 0.605886 0.682869 0.041 Uiso 0.237(12) 1 calc R U P B -1
C31A C 0.366(3) 0.707(3) 0.507(3) 0.045(7) Uani 0.263(12) 1 d D U P B -2
H31D H 0.346229 0.740146 0.452706 0.068 Uiso 0.263(12) 1 calc R U P B -2
H31E H 0.378650 0.633159 0.492630 0.068 Uiso 0.263(12) 1 calc R U P B -2
H31F H 0.407324 0.745873 0.525343 0.068 Uiso 0.263(12) 1 calc R U P B -2
C25A C 0.3162(14) 0.708(2) 0.5811(19) 0.036(4) Uani 0.263(12) 1 d G U P B -2
C30A C 0.2929(18) 0.8040(18) 0.616(2) 0.036(4) Uani 0.263(12) 1 d DG U P B -2
H30A H 0.309585 0.868900 0.591510 0.044 Uiso 0.263(12) 1 calc R U P B -2
C29A C 0.2454(19) 0.805(2) 0.686(3) 0.036(5) Uani 0.263(12) 1 d G U P B -2
H29A H 0.229553 0.870784 0.710296 0.043 Uiso 0.263(12) 1 calc R U P B -2
C28A C 0.2211(15) 0.710(3) 0.722(2) 0.035(5) Uani 0.263(12) 1 d G U P B -2
H28A H 0.188578 0.710940 0.770428 0.042 Uiso 0.263(12) 1 calc R U P B -2
C27A C 0.2443(18) 0.614(2) 0.687(2) 0.037(5) Uani 0.263(12) 1 d G U P B -2
H27A H 0.227634 0.549210 0.711776 0.044 Uiso 0.263(12) 1 calc R U P B -2
C26A C 0.2918(18) 0.6130(18) 0.617(2) 0.036(4) Uani 0.263(12) 1 d DG U P B -2
H26A H 0.307666 0.547325 0.592990 0.043 Uiso 0.263(12) 1 calc R U P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 C1 2.38(2) . ?
Er1 O1 2.134(19) . ?
Er1 N2 2.38(2) . ?
Er1 B4 2.98(2) . ?
Er1 N3 2.89(2) . ?
Er1 N4 2.77(2) . ?
Er1 C20 2.486(19) . ?
Er1 C19 2.49(2) . ?
C2 C1 1.36(3) . ?
C2 C3 1.41(2) . ?
C2 C9 1.496(10) . ?
C1 N1 1.43(3) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 N1 1.37(2) . ?
B2 H2 1.1200 . ?
B2 B1 1.765(17) . ?
B2 B7 1.765(18) . ?
B2 B3 1.769(18) . ?
B2 C20 1.70(2) . ?
B2 B8 1.771(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 O1 1.441(10) . ?
C24 C23 1.553(10) . ?
O1 C21 1.440(10) . ?
B1 H1 1.1200 . ?
B1 B7 1.771(18) . ?
B1 B6 1.767(17) . ?
B1 C20 1.70(2) . ?
B1 C19 1.72(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.554(10) . ?
C22 C23 1.558(10) . ?
B7 H7A 1.1200 . ?
B7 B6 1.769(18) . ?
B7 B8 1.765(18) . ?
B7 B10 1.772(18) . ?
B6 H6A 1.1200 . ?
B6 B5 1.83(5) . ?
B6 C19 1.72(2) . ?
B6 B10 1.762(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 N2 1.478(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 N2 1.475(10) . ?
C11 C12 1.63(4) . ?
N2 C18 1.474(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
B3 H3 1.1200 . ?
B3 B4 1.771(17) . ?
B3 B9 1.774(18) . ?
B3 C20 1.70(2) . ?
B3 B8 1.762(17) . ?
B4 H4A 1.1200 . ?
B4 B9 1.772(18) . ?
B4 B5 1.773(17) . ?
B4 C20 1.71(2) . ?
B4 C19 1.72(2) . ?
B9 H9 1.1200 . ?
B9 B5 1.766(18) . ?
B9 B8 1.773(18) . ?
B9 B10 1.771(18) . ?
B5 H5A 1.1200 . ?
B5 C19 1.72(2) . ?
B5 B10 1.775(17) . ?
N3 C13 1.471(10) . ?
N3 C12 1.475(10) . ?
N3 C14 1.471(10) . ?
N4 C10 1.468(10) . ?
N4 C17 1.469(10) . ?
N4 C16 1.471(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N1 C15 1.469(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.45(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C20 C19 1.74(3) . ?
B8 H8 1.1200 . ?
B8 B10 1.765(17) . ?
B10 H10 1.1200 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C25 1.25(6) . ?
C25 C30 1.3900 . ?
C25 C26 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C26 H26 0.9500 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C31A C25A 1.46(6) . ?
C25A C30A 1.3900 . ?
C25A C26A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C28A 1.3900 . ?
C28A H28A 0.9500 . ?
C28A C27A 1.3900 . ?
C27A H27A 0.9500 . ?
C27A C26A 1.3900 . ?
C26A H26A 0.9500 . ?

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
C1 Er1 N2 71.6(7) . . ?
C1 Er1 B4 155.6(8) . . ?
C1 Er1 N3 74.4(7) . . ?
C1 Er1 N4 75.2(7) . . ?
C1 Er1 C20 162.0(7) . . ?
C1 Er1 C19 155.9(8) . . ?
O1 Er1 C1 83.5(8) . . ?
O1 Er1 N2 100.7(8) . . ?
O1 Er1 B4 119.0(7) . . ?
O1 Er1 N3 157.7(7) . . ?
O1 Er1 N4 92.2(8) . . ?
O1 Er1 C20 84.2(7) . . ?
O1 Er1 C19 102.8(7) . . ?
N2 Er1 B4 110.1(5) . . ?
N2 Er1 N3 69.7(6) . . ?
N2 Er1 N4 142.5(6) . . ?
N2 Er1 C20 123.7(6) . . ?
N2 Er1 C19 84.4(7) . . ?
N3 Er1 B4 83.4(6) . . ?
N4 Er1 B4 93.4(5) . . ?
N4 Er1 N3 85.2(6) . . ?
C20 Er1 B4 34.9(5) . . ?
C20 Er1 N3 118.1(6) . . ?
C20 Er1 N4 92.3(6) . . ?
C19 Er1 B4 35.2(5) . . ?
C19 Er1 N3 96.4(6) . . ?
C19 Er1 N4 127.0(6) . . ?
C19 Er1 C20 40.9(7) . . ?
C1 C2 C3 110.0(16) . . ?
C1 C2 C9 115(2) . . ?
C3 C2 C9 134.6(18) . . ?
C2 C1 Er1 119.5(16) . . ?
C2 C1 N1 105.6(17) . . ?
N1 C1 Er1 134.6(17) . . ?
C4 C3 C2 132.8(13) . . ?
C4 C3 C8 120.0 . . ?
C8 C3 C2 107.2(13) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
N1 C8 C3 107.6(13) . . ?
N1 C8 C7 132.3(13) . . ?
B1 B2 H2 122.2 . . ?
B1 B2 B7 60.2(6) . . ?
B1 B2 B3 106.8(11) . . ?
B1 B2 B8 107.2(10) . . ?
B7 B2 H2 121.8 . . ?
B7 B2 B3 107.8(10) . . ?
B7 B2 B8 59.9(6) . . ?
B3 B2 H2 122.1 . . ?
B3 B2 B8 59.7(6) . . ?
C20 B2 H2 124.1 . . ?
C20 B2 B1 58.5(7) . . ?
C20 B2 B7 105.8(11) . . ?
C20 B2 B3 58.6(7) . . ?
C20 B2 B8 105.0(11) . . ?
B8 B2 H2 122.7 . . ?
H24A C24 H24B 108.7 . . ?
O1 C24 H24A 110.6 . . ?
O1 C24 H24B 110.6 . . ?
O1 C24 C23 105.9(11) . . ?
C23 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
C24 O1 Er1 125.5(15) . . ?
C21 O1 Er1 126.7(15) . . ?
C21 O1 C24 107.7(12) . . ?
B2 B1 H1 121.4 . . ?
B2 B1 B7 59.9(6) . . ?
B2 B1 B6 109.0(10) . . ?
B7 B1 H1 123.1 . . ?
B6 B1 H1 121.3 . . ?
B6 B1 B7 60.0(6) . . ?
C20 B1 B2 58.9(7) . . ?
C20 B1 H1 122.3 . . ?
C20 B1 B7 105.8(11) . . ?
C20 B1 B6 108.1(14) . . ?
C20 B1 C19 61.1(14) . . ?
C19 B1 B2 108.3(14) . . ?
C19 B1 H1 122.0 . . ?
C19 B1 B7 106.2(11) . . ?
C19 B1 B6 59.1(7) . . ?
H22A C22 H22B 109.0 . . ?
C21 C22 H22A 111.0 . . ?
C21 C22 H22B 111.0 . . ?
C21 C22 C23 103.8(9) . . ?
C23 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
B2 B7 B1 59.9(6) . . ?
B2 B7 H7A 121.2 . . ?
B2 B7 B6 108.9(10) . . ?
B2 B7 B10 108.0(10) . . ?
B1 B7 H7A 122.7 . . ?
B1 B7 B10 106.6(11) . . ?
B6 B7 B1 59.9(6) . . ?
B6 B7 H7A 121.3 . . ?
B6 B7 B10 59.7(6) . . ?
B8 B7 B2 60.2(6) . . ?
B8 B7 B1 107.2(10) . . ?
B8 B7 H7A 121.8 . . ?
B8 B7 B6 108.2(11) . . ?
B8 B7 B10 59.9(7) . . ?
B10 B7 H7A 122.4 . . ?
B1 B6 B7 60.1(6) . . ?
B1 B6 H6A 122.1 . . ?
B1 B6 B5 106.5(12) . . ?
B7 B6 H6A 121.5 . . ?
B7 B6 B5 107.7(12) . . ?
B5 B6 H6A 122.6 . . ?
C19 B6 B1 59.2(7) . . ?
C19 B6 B7 106.4(11) . . ?
C19 B6 H6A 124.0 . . ?
C19 B6 B5 58.0(10) . . ?
C19 B6 B10 104.7(17) . . ?
B10 B6 B1 107.1(11) . . ?
B10 B6 B7 60.2(6) . . ?
B10 B6 H6A 122.8 . . ?
B10 B6 B5 59.3(11) . . ?
O1 C21 C22 105.8(11) . . ?
O1 C21 H21A 110.6 . . ?
O1 C21 H21B 110.6 . . ?
C22 C21 H21A 110.6 . . ?
C22 C21 H21B 110.6 . . ?
H21A C21 H21B 108.7 . . ?
C2 C9 H9A 108.0 . . ?
C2 C9 H9B 108.0 . . ?
H9A C9 H9B 107.2 . . ?
N2 C9 C2 117.4(18) . . ?
N2 C9 H9A 108.0 . . ?
N2 C9 H9B 108.0 . . ?
C24 C23 C22 104.8(9) . . ?
C24 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
C22 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
H11A C11 H11B 107.9 . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
N2 C11 C12 111.8(18) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C9 N2 Er1 112.9(14) . . ?
C11 N2 Er1 111.0(15) . . ?
C11 N2 C9 108.2(13) . . ?
C18 N2 Er1 107.7(17) . . ?
C18 N2 C9 108.4(14) . . ?
C18 N2 C11 108.5(14) . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
B2 B3 H3 121.6 . . ?
B2 B3 B4 107.4(11) . . ?
B2 B3 B9 108.5(10) . . ?
B4 B3 H3 122.0 . . ?
B4 B3 B9 60.0(6) . . ?
B9 B3 H3 121.7 . . ?
C20 B3 B2 58.7(7) . . ?
C20 B3 H3 124.1 . . ?
C20 B3 B4 58.8(7) . . ?
C20 B3 B9 105.9(11) . . ?
C20 B3 B8 105.4(11) . . ?
B8 B3 B2 60.2(7) . . ?
B8 B3 H3 122.2 . . ?
B8 B3 B4 107.6(10) . . ?
B8 B3 B9 60.2(6) . . ?
Er1 B4 H4A 99.9 . . ?
B3 B4 Er1 110.7(8) . . ?
B3 B4 H4A 113.2 . . ?
B3 B4 B9 60.1(6) . . ?
B3 B4 B5 108.8(10) . . ?
B9 B4 Er1 158.6(12) . . ?
B9 B4 H4A 101.5 . . ?
B9 B4 B5 59.7(6) . . ?
B5 B4 Er1 111.4(9) . . ?
B5 B4 H4A 112.7 . . ?
C20 B4 Er1 56.5(10) . . ?
C20 B4 B3 58.5(7) . . ?
C20 B4 H4A 138.4 . . ?
C20 B4 B9 105.7(11) . . ?
C20 B4 B5 108.1(14) . . ?
C20 B4 C19 61.0(14) . . ?
C19 B4 Er1 56.5(10) . . ?
C19 B4 B3 107.8(14) . . ?
C19 B4 H4A 138.2 . . ?
C19 B4 B9 105.9(11) . . ?
C19 B4 B5 59.1(7) . . ?
B3 B9 H9 121.6 . . ?
B4 B9 B3 59.9(6) . . ?
B4 B9 H9 122.4 . . ?
B4 B9 B8 107.1(10) . . ?
B5 B9 B3 109.0(10) . . ?
B5 B9 B4 60.2(6) . . ?
B5 B9 H9 120.7 . . ?
B5 B9 B8 108.8(11) . . ?
B5 B9 B10 60.2(6) . . ?
B8 B9 B3 59.6(6) . . ?
B8 B9 H9 121.9 . . ?
B10 B9 B3 107.3(10) . . ?
B10 B9 B4 106.9(11) . . ?
B10 B9 H9 122.4 . . ?
B10 B9 B8 59.7(6) . . ?
B6 B5 H5A 123.2 . . ?
B4 B5 B6 105.8(12) . . ?
B4 B5 H5A 122.4 . . ?
B4 B5 B10 106.7(10) . . ?
B9 B5 B6 106.8(11) . . ?
B9 B5 B4 60.1(6) . . ?
B9 B5 H5A 121.8 . . ?
B9 B5 B10 60.0(6) . . ?
C19 B5 B6 58.0(10) . . ?
C19 B5 B4 58.8(7) . . ?
C19 B5 B9 106.0(11) . . ?
C19 B5 H5A 124.2 . . ?
C19 B5 B10 104.1(16) . . ?
B10 B5 B6 58.6(10) . . ?
B10 B5 H5A 123.2 . . ?
C13 N3 Er1 117.7(17) . . ?
C13 N3 C12 101(2) . . ?
C12 N3 Er1 104.8(18) . . ?
C14 N3 Er1 122.4(17) . . ?
C14 N3 C13 105(2) . . ?
C14 N3 C12 102(2) . . ?
C10 N4 Er1 112.9(17) . . ?
C10 N4 C17 108.0(15) . . ?
C10 N4 C16 108.1(15) . . ?
C17 N4 Er1 99.5(16) . . ?
C17 N4 C16 107.8(15) . . ?
C16 N4 Er1 119.6(17) . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
N3 C12 C11 108(2) . . ?
N3 C12 H12A 110.1 . . ?
N3 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C1 N1 C15 127(2) . . ?
C8 N1 C1 109.3(17) . . ?
C8 N1 C15 122(2) . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C16 H16A 107.3 . . ?
N4 C16 H16B 107.3 . . ?
H16A C16 H16B 106.9 . . ?
C15 C16 N4 120(2) . . ?
C15 C16 H16A 107.3 . . ?
C15 C16 H16B 107.3 . . ?
N1 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
C16 C15 N1 113(2) . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
B2 C20 Er1 154.8(11) . . ?
B2 C20 B4 113.8(15) . . ?
B2 C20 C19 110.6(14) . . ?
B1 C20 Er1 99.3(11) . . ?
B1 C20 B2 62.6(8) . . ?
B1 C20 B3 113.4(15) . . ?
B1 C20 B4 111.4(17) . . ?
B1 C20 C19 60.2(10) . . ?
B3 C20 Er1 142.2(10) . . ?
B3 C20 B2 62.7(8) . . ?
B3 C20 B4 62.7(8) . . ?
B3 C20 C19 110.1(14) . . ?
B4 C20 Er1 88.5(10) . . ?
B4 C20 C19 59.8(10) . . ?
C19 C20 Er1 69.5(9) . . ?
B1 C19 Er1 98.5(11) . . ?
B1 C19 C20 58.7(10) . . ?
B6 C19 Er1 154.2(12) . . ?
B6 C19 B1 61.7(9) . . ?
B6 C19 B5 64.0(16) . . ?
B6 C19 C20 108.2(14) . . ?
B4 C19 Er1 88.3(10) . . ?
B4 C19 B1 109.5(17) . . ?
B4 C19 B6 113.2(17) . . ?
B4 C19 B5 62.0(9) . . ?
B4 C19 C20 59.2(10) . . ?
B5 C19 Er1 141.7(12) . . ?
B5 C19 B1 113.3(16) . . ?
B5 C19 C20 108.9(15) . . ?
C20 C19 Er1 69.5(9) . . ?
B2 B8 B9 108.4(10) . . ?
B2 B8 H8 121.7 . . ?
B7 B8 B2 59.9(6) . . ?
B7 B8 B9 108.5(10) . . ?
B7 B8 H8 121.5 . . ?
B3 B8 B2 60.1(6) . . ?
B3 B8 B7 108.2(10) . . ?
B3 B8 B9 60.2(6) . . ?
B3 B8 H8 121.6 . . ?
B3 B8 B10 108.1(10) . . ?
B9 B8 H8 121.3 . . ?
B10 B8 B2 108.1(10) . . ?
B10 B8 B7 60.2(6) . . ?
B10 B8 B9 60.1(6) . . ?
B10 B8 H8 121.7 . . ?
B7 B10 B5 109.8(15) . . ?
B7 B10 H10 121.4 . . ?
B6 B10 B7 60.1(6) . . ?
B6 B10 B9 109.3(16) . . ?
B6 B10 B5 62.1(18) . . ?
B6 B10 B8 108.6(10) . . ?
B6 B10 H10 120.6 . . ?
B9 B10 B7 108.3(10) . . ?
B9 B10 B5 59.7(6) . . ?
B9 B10 H10 121.6 . . ?
B5 B10 H10 120.5 . . ?
B8 B10 B7 59.9(6) . . ?
B8 B10 B9 60.2(6) . . ?
B8 B10 B5 108.7(10) . . ?
B8 B10 H10 121.7 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
C31 C25 C30 120.6(9) . . ?
C31 C25 C26 119.4(9) . . ?
C30 C25 C26 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C25A C31A H31D 109.5 . . ?
C25A C31A H31E 109.5 . . ?
C25A C31A H31F 109.5 . . ?
C30A C25A C31A 120.0(8) . . ?
C30A C25A C26A 120.0 . . ?
C26A C25A C31A 120.0(8) . . ?
C25A C30A H30A 120.0 . . ?
C25A C30A C29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?

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
Er1 C1 N1 C8 179.8(16) . . . . ?
Er1 C1 N1 C15 -12(4) . . . . ?
Er1 O1 C21 C22 -147(2) . . . . ?
Er1 B4 B9 B3 -69(2) . . . . ?
Er1 B4 B9 B5 71(2) . . . . ?
Er1 B4 B9 B8 -32(3) . . . . ?
Er1 B4 B9 B10 31(2) . . . . ?
Er1 B4 B5 B6 -57.8(11) . . . . ?
Er1 B4 B5 B9 -158.3(12) . . . . ?
Er1 B4 B5 C19 -22.4(12) . . . . ?
Er1 B4 B5 B10 -119.0(12) . . . . ?
Er1 B4 C20 B2 167.9(15) . . . . ?
Er1 B4 C20 B1 99.4(13) . . . . ?
Er1 B4 C20 B3 -154.5(11) . . . . ?
Er1 B4 C20 C19 67.0(10) . . . . ?
Er1 B4 C19 B1 -98.5(13) . . . . ?
Er1 B4 C19 B6 -165.2(16) . . . . ?
Er1 B4 C19 B5 154.8(12) . . . . ?
Er1 B4 C19 C20 -67.1(10) . . . . ?
Er1 N3 C12 C11 -34(2) . . . . ?
Er1 N4 C16 C15 51(3) . . . . ?
Er1 C20 C19 B1 -114.4(12) . . . . ?
Er1 C20 C19 B6 -152.7(14) . . . . ?
Er1 C20 C19 B4 100.7(11) . . . . ?
Er1 C20 C19 B5 139.3(13) . . . . ?
C2 C1 N1 C8 6(2) . . . . ?
C2 C1 N1 C15 174(2) . . . . ?
C2 C3 C4 C5 178.9(10) . . . . ?
C2 C3 C8 C7 -179.2(8) . . . . ?
C2 C3 C8 N1 4.6(15) . . . . ?
C2 C9 N2 Er1 20.5(19) . . . . ?
C2 C9 N2 C11 -103(2) . . . . ?
C2 C9 N2 C18 140(2) . . . . ?
C1 C2 C3 C4 -179.8(12) . . . . ?
C1 C2 C3 C8 -0.8(9) . . . . ?
C1 C2 C9 N2 -15(2) . . . . ?
C1 N1 C15 C16 48(4) . . . . ?
C3 C2 C1 Er1 -178.0(13) . . . . ?
C3 C2 C1 N1 -3.1(14) . . . . ?
C3 C2 C9 N2 164.9(15) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C8 N1 C1 -7(2) . . . . ?
C3 C8 N1 C15 -176(2) . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C3 C8 N1 -176.2(16) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C6 C7 C8 N1 175(2) . . . . ?
C7 C8 N1 C1 177.8(12) . . . . ?
C7 C8 N1 C15 9(3) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C8 N1 C15 C16 -145(2) . . . . ?
B2 B1 B7 B6 -140.3(13) . . . . ?
B2 B1 B7 B8 -38.7(9) . . . . ?
B2 B1 B7 B10 -101.6(10) . . . . ?
B2 B1 B6 B7 35.8(10) . . . . ?
B2 B1 B6 B5 -65.4(12) . . . . ?
B2 B1 B6 C19 -100.4(15) . . . . ?
B2 B1 B6 B10 -3.3(17) . . . . ?
B2 B1 C20 Er1 -161.4(12) . . . . ?
B2 B1 C20 B3 38.1(11) . . . . ?
B2 B1 C20 B4 106.5(16) . . . . ?
B2 B1 C20 C19 138.8(13) . . . . ?
B2 B1 C19 Er1 -96.1(11) . . . . ?
B2 B1 C19 B6 101.6(11) . . . . ?
B2 B1 C19 B4 -4.9(16) . . . . ?
B2 B1 C19 B5 62.3(15) . . . . ?
B2 B1 C19 C20 -36.4(11) . . . . ?
B2 B7 B6 B1 -35.8(10) . . . . ?
B2 B7 B6 B5 63.5(10) . . . . ?
B2 B7 B6 C19 2.5(15) . . . . ?
B2 B7 B6 B10 100.3(11) . . . . ?
B2 B7 B8 B3 -37.2(8) . . . . ?
B2 B7 B8 B9 -101.0(10) . . . . ?
B2 B7 B8 B10 -138.1(11) . . . . ?
B2 B7 B10 B6 -101.8(11) . . . . ?
B2 B7 B10 B9 0.5(14) . . . . ?
B2 B7 B10 B5 -63.1(12) . . . . ?
B2 B7 B10 B8 37.5(9) . . . . ?
B2 B3 B4 Er1 56.9(12) . . . . ?
B2 B3 B4 B9 -101.7(10) . . . . ?
B2 B3 B4 B5 -65.8(13) . . . . ?
B2 B3 B4 C20 34.3(11) . . . . ?
B2 B3 B4 C19 -3.2(13) . . . . ?
B2 B3 B9 B4 99.8(12) . . . . ?
B2 B3 B9 B5 63.7(12) . . . . ?
B2 B3 B9 B8 -37.3(8) . . . . ?
B2 B3 B9 B10 0.0(12) . . . . ?
B2 B3 C20 Er1 174(2) . . . . ?
B2 B3 C20 B1 -38.1(11) . . . . ?
B2 B3 C20 B4 -141.0(13) . . . . ?
B2 B3 C20 C19 -103.4(13) . . . . ?
B2 B3 B8 B7 37.1(8) . . . . ?
B2 B3 B8 B9 138.5(10) . . . . ?
B2 B3 B8 B10 100.8(10) . . . . ?
B2 C20 C19 Er1 153.0(12) . . . . ?
B2 C20 C19 B1 38.7(10) . . . . ?
B2 C20 C19 B6 0.4(16) . . . . ?
B2 C20 C19 B4 -106.2(14) . . . . ?
B2 C20 C19 B5 -67.7(14) . . . . ?
B2 B8 B10 B7 -37.4(9) . . . . ?
B2 B8 B10 B6 -0.8(15) . . . . ?
B2 B8 B10 B9 101.3(10) . . . . ?
B2 B8 B10 B5 65.2(14) . . . . ?
C24 O1 C21 C22 35(3) . . . . ?
O1 C24 C23 C22 18(4) . . . . ?
B1 B2 B7 B6 35.8(10) . . . . ?
B1 B2 B7 B8 136.5(11) . . . . ?
B1 B2 B7 B10 99.1(11) . . . . ?
B1 B2 B3 B4 0.3(11) . . . . ?
B1 B2 B3 B9 -63.1(11) . . . . ?
B1 B2 B3 C20 34.6(11) . . . . ?
B1 B2 B3 B8 -100.4(10) . . . . ?
B1 B2 C20 Er1 48(3) . . . . ?
B1 B2 C20 B3 -140.4(13) . . . . ?
B1 B2 C20 B4 -102.7(17) . . . . ?
B1 B2 C20 C19 -37.6(10) . . . . ?
B1 B2 B8 B7 -38.7(9) . . . . ?
B1 B2 B8 B3 99.8(11) . . . . ?
B1 B2 B8 B9 62.5(12) . . . . ?
B1 B2 B8 B10 -1.2(13) . . . . ?
B1 B7 B6 B5 99.2(11) . . . . ?
B1 B7 B6 C19 38.3(11) . . . . ?
B1 B7 B6 B10 136.1(14) . . . . ?
B1 B7 B8 B2 38.6(9) . . . . ?
B1 B7 B8 B3 1.4(12) . . . . ?
B1 B7 B8 B9 -62.4(11) . . . . ?
B1 B7 B8 B10 -99.5(11) . . . . ?
B1 B7 B10 B6 -38.7(10) . . . . ?
B1 B7 B10 B9 63.5(13) . . . . ?
B1 B7 B10 B5 -0.1(13) . . . . ?
B1 B7 B10 B8 100.6(10) . . . . ?
B1 B6 B5 B4 0.3(11) . . . . ?
B1 B6 B5 B9 63.2(10) . . . . ?
B1 B6 B5 C19 -35.5(11) . . . . ?
B1 B6 B5 B10 100.5(10) . . . . ?
B1 B6 C19 Er1 -44(3) . . . . ?
B1 B6 C19 B4 100.5(18) . . . . ?
B1 B6 C19 B5 139.6(13) . . . . ?
B1 B6 C19 C20 37.0(11) . . . . ?
B1 B6 B10 B7 39.0(11) . . . . ?
B1 B6 B10 B9 -61.5(15) . . . . ?
B1 B6 B10 B5 -99.3(12) . . . . ?
B1 B6 B10 B8 2.5(17) . . . . ?
B1 C20 C19 Er1 114.4(12) . . . . ?
B1 C20 C19 B6 -38.3(12) . . . . ?
B1 C20 C19 B4 -144.9(15) . . . . ?
B1 C20 C19 B5 -106.3(16) . . . . ?
B7 B2 B1 B6 -35.8(10) . . . . ?
B7 B2 B1 C20 -136.0(13) . . . . ?
B7 B2 B1 C19 -98.6(11) . . . . ?
B7 B2 B3 B4 63.7(11) . . . . ?
B7 B2 B3 B9 0.3(12) . . . . ?
B7 B2 B3 C20 98.0(12) . . . . ?
B7 B2 B3 B8 -37.0(8) . . . . ?
B7 B2 C20 Er1 87(3) . . . . ?
B7 B2 C20 B1 38.8(10) . . . . ?
B7 B2 C20 B3 -101.5(10) . . . . ?
B7 B2 C20 B4 -63.9(14) . . . . ?
B7 B2 C20 C19 1.2(13) . . . . ?
B7 B2 B8 B3 138.5(10) . . . . ?
B7 B2 B8 B9 101.2(10) . . . . ?
B7 B2 B8 B10 37.6(9) . . . . ?
B7 B1 B6 B5 -101.2(11) . . . . ?
B7 B1 B6 C19 -136.2(15) . . . . ?
B7 B1 B6 B10 -39.0(11) . . . . ?
B7 B1 C20 Er1 160.0(9) . . . . ?
B7 B1 C20 B2 -38.7(10) . . . . ?
B7 B1 C20 B3 -0.6(16) . . . . ?
B7 B1 C20 B4 67.9(16) . . . . ?
B7 B1 C20 C19 100.1(12) . . . . ?
B7 B1 C19 Er1 -159.1(9) . . . . ?
B7 B1 C19 B6 38.6(11) . . . . ?
B7 B1 C19 B4 -67.9(15) . . . . ?
B7 B1 C19 B5 -0.8(17) . . . . ?
B7 B1 C19 C20 -99.4(12) . . . . ?
B7 B6 B5 B4 -62.9(10) . . . . ?
B7 B6 B5 B9 0.0(11) . . . . ?
B7 B6 B5 C19 -98.7(12) . . . . ?
B7 B6 B5 B10 37.3(8) . . . . ?
B7 B6 C19 Er1 -82(3) . . . . ?
B7 B6 C19 B1 -38.7(11) . . . . ?
B7 B6 C19 B4 61.8(17) . . . . ?
B7 B6 C19 B5 100.9(13) . . . . ?
B7 B6 C19 C20 -1.8(17) . . . . ?
B7 B6 B10 B9 -100.5(11) . . . . ?
B7 B6 B10 B5 -138.3(10) . . . . ?
B7 B6 B10 B8 -36.5(11) . . . . ?
B7 B8 B10 B6 36.6(11) . . . . ?
B7 B8 B10 B9 138.7(12) . . . . ?
B7 B8 B10 B5 102.6(16) . . . . ?
B6 B1 B7 B2 140.3(13) . . . . ?
B6 B1 B7 B8 101.5(12) . . . . ?
B6 B1 B7 B10 38.7(11) . . . . ?
B6 B1 C20 Er1 97.0(11) . . . . ?
B6 B1 C20 B2 -101.7(10) . . . . ?
B6 B1 C20 B3 -63.5(14) . . . . ?
B6 B1 C20 B4 4.9(16) . . . . ?
B6 B1 C20 C19 37.1(11) . . . . ?
B6 B1 C19 Er1 162.3(13) . . . . ?
B6 B1 C19 B4 -106.5(17) . . . . ?
B6 B1 C19 B5 -39.4(15) . . . . ?
B6 B1 C19 C20 -138.1(14) . . . . ?
B6 B7 B8 B2 101.8(10) . . . . ?
B6 B7 B8 B3 64.6(11) . . . . ?
B6 B7 B8 B9 0.7(11) . . . . ?
B6 B7 B8 B10 -36.3(10) . . . . ?
B6 B7 B10 B9 102.2(16) . . . . ?
B6 B7 B10 B5 38.7(14) . . . . ?
B6 B7 B10 B8 139.3(13) . . . . ?
B6 B5 C19 Er1 -178(2) . . . . ?
B6 B5 C19 B1 38.4(11) . . . . ?
B6 B5 C19 B4 138.9(13) . . . . ?
B6 B5 C19 C20 101.6(13) . . . . ?
B6 B5 B10 B7 -37.8(9) . . . . ?
B6 B5 B10 B9 -137.9(10) . . . . ?
B6 B5 B10 B8 -101.6(12) . . . . ?
C21 C22 C23 C24 3(4) . . . . ?
C9 C2 C1 Er1 2.3(16) . . . . ?
C9 C2 C1 N1 177.2(19) . . . . ?
C9 C2 C3 C4 0(2) . . . . ?
C9 C2 C3 C8 178.8(18) . . . . ?
C23 C24 O1 Er1 149(2) . . . . ?
C23 C24 O1 C21 -33(3) . . . . ?
C23 C22 C21 O1 -22(4) . . . . ?
N2 C11 C12 N3 66(3) . . . . ?
B3 B2 B1 B7 101.3(10) . . . . ?
B3 B2 B1 B6 65.5(13) . . . . ?
B3 B2 B1 C20 -34.7(11) . . . . ?
B3 B2 B1 C19 2.7(13) . . . . ?
B3 B2 B7 B1 -99.5(11) . . . . ?
B3 B2 B7 B6 -63.8(12) . . . . ?
B3 B2 B7 B8 36.9(8) . . . . ?
B3 B2 B7 B10 -0.5(12) . . . . ?
B3 B2 C20 Er1 -172(3) . . . . ?
B3 B2 C20 B1 140.4(13) . . . . ?
B3 B2 C20 B4 37.7(11) . . . . ?
B3 B2 C20 C19 102.7(13) . . . . ?
B3 B2 B8 B7 -138.5(10) . . . . ?
B3 B2 B8 B9 -37.3(9) . . . . ?
B3 B2 B8 B10 -101.0(10) . . . . ?
B3 B4 B9 B5 140.0(12) . . . . ?
B3 B4 B9 B8 37.8(9) . . . . ?
B3 B4 B9 B10 100.6(10) . . . . ?
B3 B4 B5 B6 64.6(12) . . . . ?
B3 B4 B5 B9 -36.0(10) . . . . ?
B3 B4 B5 C19 99.9(15) . . . . ?
B3 B4 B5 B10 3.3(16) . . . . ?
B3 B4 C20 Er1 154.5(11) . . . . ?
B3 B4 C20 B2 -37.7(11) . . . . ?
B3 B4 C20 B1 -106.1(16) . . . . ?
B3 B4 C20 C19 -138.5(13) . . . . ?
B3 B4 C19 Er1 103.5(10) . . . . ?
B3 B4 C19 B1 5.0(16) . . . . ?
B3 B4 C19 B6 -61.7(15) . . . . ?
B3 B4 C19 B5 -101.7(11) . . . . ?
B3 B4 C19 C20 36.4(11) . . . . ?
B3 B9 B5 B6 -62.9(10) . . . . ?
B3 B9 B5 B4 36.0(10) . . . . ?
B3 B9 B5 C19 -2.2(15) . . . . ?
B3 B9 B5 B10 -99.5(11) . . . . ?
B3 B9 B8 B2 37.3(8) . . . . ?
B3 B9 B8 B7 100.8(10) . . . . ?
B3 B9 B8 B10 137.9(11) . . . . ?
B3 B9 B10 B7 -0.3(14) . . . . ?
B3 B9 B10 B6 63.6(12) . . . . ?
B3 B9 B10 B5 102.4(11) . . . . ?
B3 B9 B10 B8 -37.2(9) . . . . ?
B3 C20 C19 Er1 -139.5(11) . . . . ?
B3 C20 C19 B1 106.1(14) . . . . ?
B3 C20 C19 B6 67.8(14) . . . . ?
B3 C20 C19 B4 -38.8(10) . . . . ?
B3 C20 C19 B5 -0.2(16) . . . . ?
B3 B8 B10 B7 -101.0(10) . . . . ?
B3 B8 B10 B6 -64.4(14) . . . . ?
B3 B8 B10 B9 37.7(9) . . . . ?
B3 B8 B10 B5 1.6(15) . . . . ?
B4 B3 B9 B5 -36.1(10) . . . . ?
B4 B3 B9 B8 -137.2(11) . . . . ?
B4 B3 B9 B10 -99.8(11) . . . . ?
B4 B3 C20 Er1 -44.6(17) . . . . ?
B4 B3 C20 B2 141.0(13) . . . . ?
B4 B3 C20 B1 102.9(17) . . . . ?
B4 B3 C20 C19 37.6(10) . . . . ?
B4 B3 B8 B2 -100.4(11) . . . . ?
B4 B3 B8 B7 -63.3(12) . . . . ?
B4 B3 B8 B9 38.1(9) . . . . ?
B4 B3 B8 B10 0.5(13) . . . . ?
B4 B9 B5 B6 -98.9(11) . . . . ?
B4 B9 B5 C19 -38.2(11) . . . . ?
B4 B9 B5 B10 -135.5(14) . . . . ?
B4 B9 B8 B2 -0.7(12) . . . . ?
B4 B9 B8 B7 62.8(11) . . . . ?
B4 B9 B8 B3 -38.0(9) . . . . ?
B4 B9 B8 B10 99.9(11) . . . . ?
B4 B9 B10 B7 -63.3(13) . . . . ?
B4 B9 B10 B6 0.5(13) . . . . ?
B4 B9 B10 B5 39.4(10) . . . . ?
B4 B9 B10 B8 -100.3(10) . . . . ?
B4 B5 C19 Er1 43.4(18) . . . . ?
B4 B5 C19 B1 -100.5(18) . . . . ?
B4 B5 C19 B6 -138.9(13) . . . . ?
B4 B5 C19 C20 -37.3(11) . . . . ?
B4 B5 B10 B7 60.8(14) . . . . ?
B4 B5 B10 B6 98.6(12) . . . . ?
B4 B5 B10 B9 -39.3(11) . . . . ?
B4 B5 B10 B8 -3.0(17) . . . . ?
B4 C20 C19 Er1 -100.7(11) . . . . ?
B4 C20 C19 B1 144.9(15) . . . . ?
B4 C20 C19 B6 106.6(16) . . . . ?
B4 C20 C19 B5 38.6(12) . . . . ?
B9 B3 B4 Er1 158.6(12) . . . . ?
B9 B3 B4 B5 35.9(10) . . . . ?
B9 B3 B4 C20 136.0(13) . . . . ?
B9 B3 B4 C19 98.5(11) . . . . ?
B9 B3 C20 Er1 -83(2) . . . . ?
B9 B3 C20 B2 102.3(10) . . . . ?
B9 B3 C20 B1 64.2(14) . . . . ?
B9 B3 C20 B4 -38.7(10) . . . . ?
B9 B3 C20 C19 -1.1(13) . . . . ?
B9 B3 B8 B2 -138.5(10) . . . . ?
B9 B3 B8 B7 -101.4(10) . . . . ?
B9 B3 B8 B10 -37.7(9) . . . . ?
B9 B4 B5 B6 100.6(11) . . . . ?
B9 B4 B5 C19 135.9(14) . . . . ?
B9 B4 B5 B10 39.3(10) . . . . ?
B9 B4 C20 Er1 -166.8(9) . . . . ?
B9 B4 C20 B2 1.1(16) . . . . ?
B9 B4 C20 B1 -67.4(16) . . . . ?
B9 B4 C20 B3 38.7(10) . . . . ?
B9 B4 C20 C19 -99.8(12) . . . . ?
B9 B4 C19 Er1 166.5(9) . . . . ?
B9 B4 C19 B1 68.0(15) . . . . ?
B9 B4 C19 B6 1.3(17) . . . . ?
B9 B4 C19 B5 -38.7(11) . . . . ?
B9 B4 C19 C20 99.4(12) . . . . ?
B9 B5 C19 Er1 82(2) . . . . ?
B9 B5 C19 B1 -61.7(17) . . . . ?
B9 B5 C19 B6 -100.1(13) . . . . ?
B9 B5 C19 B4 38.8(11) . . . . ?
B9 B5 C19 C20 1.5(16) . . . . ?
B9 B5 B10 B7 100.2(10) . . . . ?
B9 B5 B10 B6 137.9(10) . . . . ?
B9 B5 B10 B8 36.3(10) . . . . ?
B9 B8 B10 B7 -138.7(12) . . . . ?
B9 B8 B10 B6 -102.1(16) . . . . ?
B9 B8 B10 B5 -36.1(10) . . . . ?
B5 B6 C19 Er1 177(4) . . . . ?
B5 B6 C19 B1 -139.6(13) . . . . ?
B5 B6 C19 B4 -39.1(11) . . . . ?
B5 B6 C19 C20 -102.7(13) . . . . ?
B5 B6 B10 B7 138.3(10) . . . . ?
B5 B6 B10 B9 37.8(9) . . . . ?
B5 B6 B10 B8 101.8(12) . . . . ?
B5 B4 B9 B3 -140.0(12) . . . . ?
B5 B4 B9 B8 -102.2(11) . . . . ?
B5 B4 B9 B10 -39.4(10) . . . . ?
B5 B4 C20 Er1 -104.1(10) . . . . ?
B5 B4 C20 B2 63.8(14) . . . . ?
B5 B4 C20 B1 -4.7(16) . . . . ?
B5 B4 C20 B3 101.4(10) . . . . ?
B5 B4 C20 C19 -37.1(11) . . . . ?
B5 B4 C19 Er1 -154.8(12) . . . . ?
B5 B4 C19 B1 106.7(17) . . . . ?
B5 B4 C19 B6 40.0(15) . . . . ?
B5 B4 C19 C20 138.1(14) . . . . ?
B5 B9 B8 B2 -64.3(11) . . . . ?
B5 B9 B8 B7 -0.8(11) . . . . ?
B5 B9 B8 B3 -101.5(10) . . . . ?
B5 B9 B8 B10 36.4(10) . . . . ?
B5 B9 B10 B7 -102.7(16) . . . . ?
B5 B9 B10 B6 -38.9(13) . . . . ?
B5 B9 B10 B8 -139.7(13) . . . . ?
N4 C16 C15 N1 -69(3) . . . . ?
C10 N4 C16 C15 -178(2) . . . . ?
C13 N3 C12 C11 89(3) . . . . ?
C12 C11 N2 Er1 -62.0(19) . . . . ?
C12 C11 N2 C9 62(3) . . . . ?
C12 C11 N2 C18 179.8(19) . . . . ?
C14 N3 C12 C11 -162(2) . . . . ?
C17 N4 C16 C15 -61(3) . . . . ?
C20 B2 B1 B7 136.0(13) . . . . ?
C20 B2 B1 B6 100.1(15) . . . . ?
C20 B2 B1 C19 37.4(13) . . . . ?
C20 B2 B7 B1 -38.0(10) . . . . ?
C20 B2 B7 B6 -2.3(13) . . . . ?
C20 B2 B7 B8 98.4(10) . . . . ?
C20 B2 B7 B10 61.0(12) . . . . ?
C20 B2 B3 B4 -34.4(11) . . . . ?
C20 B2 B3 B9 -97.7(12) . . . . ?
C20 B2 B3 B8 -135.0(12) . . . . ?
C20 B2 B8 B7 -99.9(10) . . . . ?
C20 B2 B8 B3 38.6(9) . . . . ?
C20 B2 B8 B9 1.3(12) . . . . ?
C20 B2 B8 B10 -62.3(11) . . . . ?
C20 B1 B7 B2 38.2(9) . . . . ?
C20 B1 B7 B6 -102.1(15) . . . . ?
C20 B1 B7 B8 -0.5(13) . . . . ?
C20 B1 B7 B10 -63.4(12) . . . . ?
C20 B1 B6 B7 98.2(11) . . . . ?
C20 B1 B6 B5 -3.0(13) . . . . ?
C20 B1 B6 C19 -38.0(14) . . . . ?
C20 B1 B6 B10 59.2(15) . . . . ?
C20 B1 C19 Er1 -59.7(11) . . . . ?
C20 B1 C19 B6 138.1(14) . . . . ?
C20 B1 C19 B4 31.6(13) . . . . ?
C20 B1 C19 B5 98.7(16) . . . . ?
C20 B3 B4 Er1 22.6(11) . . . . ?
C20 B3 B4 B9 -136.0(13) . . . . ?
C20 B3 B4 B5 -100.1(15) . . . . ?
C20 B3 B4 C19 -37.5(13) . . . . ?
C20 B3 B9 B4 38.2(10) . . . . ?
C20 B3 B9 B5 2.1(13) . . . . ?
C20 B3 B9 B8 -99.0(10) . . . . ?
C20 B3 B9 B10 -61.7(12) . . . . ?
C20 B3 B8 B2 -38.8(9) . . . . ?
C20 B3 B8 B7 -1.7(12) . . . . ?
C20 B3 B8 B9 99.7(10) . . . . ?
C20 B3 B8 B10 62.1(11) . . . . ?
C20 B4 B9 B3 -38.0(9) . . . . ?
C20 B4 B9 B5 102.1(14) . . . . ?
C20 B4 B9 B8 -0.2(13) . . . . ?
C20 B4 B9 B10 62.6(12) . . . . ?
C20 B4 B5 B6 2.6(13) . . . . ?
C20 B4 B5 B9 -98.0(11) . . . . ?
C20 B4 B5 C19 37.9(14) . . . . ?
C20 B4 B5 B10 -58.7(15) . . . . ?
C20 B4 C19 Er1 67.1(10) . . . . ?
C20 B4 C19 B1 -31.4(13) . . . . ?
C20 B4 C19 B6 -98.1(16) . . . . ?
C20 B4 C19 B5 -138.1(14) . . . . ?
C19 B1 B7 B2 102.1(14) . . . . ?
C19 B1 B7 B6 -38.2(11) . . . . ?
C19 B1 B7 B8 63.3(12) . . . . ?
C19 B1 B7 B10 0.5(13) . . . . ?
C19 B1 B6 B7 136.2(15) . . . . ?
C19 B1 B6 B5 35.0(11) . . . . ?
C19 B1 B6 B10 97.2(18) . . . . ?
C19 B1 C20 Er1 59.8(11) . . . . ?
C19 B1 C20 B2 -138.8(13) . . . . ?
C19 B1 C20 B3 -100.7(15) . . . . ?
C19 B1 C20 B4 -32.2(14) . . . . ?
C19 B6 B5 B4 35.7(11) . . . . ?
C19 B6 B5 B9 98.6(12) . . . . ?
C19 B6 B5 B10 135.9(12) . . . . ?
C19 B6 B10 B7 100.7(11) . . . . ?
C19 B6 B10 B9 0.2(14) . . . . ?
C19 B6 B10 B5 -37.6(10) . . . . ?
C19 B6 B10 B8 64.2(16) . . . . ?
C19 B4 B9 B3 -101.7(14) . . . . ?
C19 B4 B9 B5 38.4(11) . . . . ?
C19 B4 B9 B8 -63.8(12) . . . . ?
C19 B4 B9 B10 -1.1(13) . . . . ?
C19 B4 B5 B6 -35.4(11) . . . . ?
C19 B4 B5 B9 -135.9(14) . . . . ?
C19 B4 B5 B10 -96.6(17) . . . . ?
C19 B4 C20 Er1 -67.0(10) . . . . ?
C19 B4 C20 B2 100.8(15) . . . . ?
C19 B4 C20 B1 32.4(14) . . . . ?
C19 B4 C20 B3 138.5(13) . . . . ?
C19 B5 B10 B7 -0.4(14) . . . . ?
C19 B5 B10 B6 37.4(10) . . . . ?
C19 B5 B10 B9 -100.5(11) . . . . ?
C19 B5 B10 B8 -64.2(15) . . . . ?
B8 B2 B1 B7 38.6(9) . . . . ?
B8 B2 B1 B6 2.8(14) . . . . ?
B8 B2 B1 C20 -97.4(12) . . . . ?
B8 B2 B1 C19 -60.0(13) . . . . ?
B8 B2 B7 B1 -136.5(11) . . . . ?
B8 B2 B7 B6 -100.7(11) . . . . ?
B8 B2 B7 B10 -37.4(9) . . . . ?
B8 B2 B3 B4 100.7(10) . . . . ?
B8 B2 B3 B9 37.3(8) . . . . ?
B8 B2 B3 C20 135.0(12) . . . . ?
B8 B2 C20 Er1 149(3) . . . . ?
B8 B2 C20 B1 101.2(10) . . . . ?
B8 B2 C20 B3 -39.2(9) . . . . ?
B8 B2 C20 B4 -1.5(15) . . . . ?
B8 B2 C20 C19 63.6(11) . . . . ?
B8 B7 B6 B1 -99.7(11) . . . . ?
B8 B7 B6 B5 -0.4(11) . . . . ?
B8 B7 B6 C19 -61.4(14) . . . . ?
B8 B7 B6 B10 36.4(10) . . . . ?
B8 B7 B10 B6 -139.3(13) . . . . ?
B8 B7 B10 B9 -37.1(9) . . . . ?
B8 B7 B10 B5 -100.6(10) . . . . ?
B8 B3 B4 Er1 120.4(9) . . . . ?
B8 B3 B4 B9 -38.2(9) . . . . ?
B8 B3 B4 B5 -2.4(14) . . . . ?
B8 B3 B4 C20 97.7(12) . . . . ?
B8 B3 B4 C19 60.2(13) . . . . ?
B8 B3 B9 B4 137.2(11) . . . . ?
B8 B3 B9 B5 101.1(11) . . . . ?
B8 B3 B9 B10 37.3(9) . . . . ?
B8 B3 C20 Er1 -146.1(18) . . . . ?
B8 B3 C20 B2 39.5(9) . . . . ?
B8 B3 C20 B1 1.4(15) . . . . ?
B8 B3 C20 B4 -101.5(10) . . . . ?
B8 B3 C20 C19 -63.9(11) . . . . ?
B8 B9 B5 B6 0.5(11) . . . . ?
B8 B9 B5 B4 99.4(11) . . . . ?
B8 B9 B5 C19 61.1(13) . . . . ?
B8 B9 B5 B10 -36.2(10) . . . . ?
B8 B9 B10 B7 36.9(9) . . . . ?
B8 B9 B10 B6 100.8(10) . . . . ?
B8 B9 B10 B5 139.7(13) . . . . ?
B10 B7 B6 B1 -136.1(14) . . . . ?
B10 B7 B6 B5 -36.9(10) . . . . ?
B10 B7 B6 C19 -97.8(17) . . . . ?
B10 B7 B8 B2 138.1(11) . . . . ?
B10 B7 B8 B3 100.9(10) . . . . ?
B10 B7 B8 B9 37.1(9) . . . . ?
B10 B6 B5 B4 -100.2(10) . . . . ?
B10 B6 B5 B9 -37.3(8) . . . . ?
B10 B6 B5 C19 -135.9(12) . . . . ?
B10 B6 C19 Er1 -145(3) . . . . ?
B10 B6 C19 B1 -101.4(11) . . . . ?
B10 B6 C19 B4 -1.0(17) . . . . ?
B10 B6 C19 B5 38.2(11) . . . . ?
B10 B6 C19 C20 -64.5(14) . . . . ?
B10 B9 B5 B6 36.7(9) . . . . ?
B10 B9 B5 B4 135.5(14) . . . . ?
B10 B9 B5 C19 97.3(17) . . . . ?
B10 B9 B8 B2 -100.7(10) . . . . ?
B10 B9 B8 B7 -37.2(9) . . . . ?
B10 B9 B8 B3 -137.9(11) . . . . ?
B10 B5 C19 Er1 144.6(19) . . . . ?
B10 B5 C19 B1 0.7(17) . . . . ?
B10 B5 C19 B6 -37.7(11) . . . . ?
B10 B5 C19 B4 101.2(11) . . . . ?
B10 B5 C19 C20 63.9(14) . . . . ?
C31 C25 C30 C29 180.00(11) . . . . ?
C31 C25 C26 C27 180.00(11) . . . . ?
C25 C30 C29 C28 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C31A C25A C30A C29A -180.0(3) . . . . ?
C31A C25A C26A C27A 180.0(3) . . . . ?
C25A C30A C29A C28A 0.0 . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?
C30A C29A C28A C27A 0.0 . . . . ?
C29A C28A C27A C26A 0.0 . . . . ?
C28A C27A C26A C25A 0.0 . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
