# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2348805'
loop_
_audit_author_name
_audit_author_address
'Weikang Wu'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H83 Lu N6 Si, 0.5(C7 H8)'
_chemical_formula_sum            'C63.50 H87 Lu N6 Si'
_chemical_formula_weight         1137.45
_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'
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                   13.4249(7)
_cell_length_b                   13.4551(7)
_cell_length_c                   18.9550(10)
_cell_angle_alpha                73.0950(10)
_cell_angle_beta                 84.8970(10)
_cell_angle_gamma                70.2030(10)
_cell_volume                     3082.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    300
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.743
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4418
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1047 before and 0.0496 after correction. The Ratio of minimum to maximum transmission is 0.5925. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1190
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36378
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         1.123
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_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                10270
_reflns_number_total             13993
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         13993
_refine_ls_number_restraints     628
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      0.999
_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)+(0.0577P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1120
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C61-C66 = C61-C62 = C65-C64
 1.39 with sigma of 0.02
 C67-C61
 1.5 with sigma of 0.01
 C66-C65 = C64-C63 = C63-C62
 1.38 with sigma of 0.02
 C67-C66 = C67-C62
 2.52 with sigma of 0.04
 C61-C65
 2.42 with sigma of 0.04
 C61-C63
 2.41 with sigma of 0.04
 C66-C64
 2.39 with sigma of 0.04
 C65-C63 = C64-C62
 2.4 with sigma of 0.04
 Si1-C57 \\sim Si1A-C57
 with sigma of 0.02
 C67-C62 \\sim C67-C66
 with sigma of 0.04
 Si1A-C59A \\sim Si1-C59 \\sim Si1-C60 \\sim Si1A-C60A \\sim Si1-C58 \\sim
Si1A-C58A
 with sigma of 0.02
 Si1-C58 \\sim Si1A-C58A
 with sigma of 0.02
 Si1A-C59A \\sim Si1-C59
 with sigma of 0.02
 Si1A-C60A \\sim Si1-C60
 with sigma of 0.02
 C61-C66 \\sim C66-C65 \\sim C65-C64 \\sim C64-C63 \\sim C63-C62 \\sim C62-C61
 with sigma of 0.02
 C61-C63 \\sim C61-C65 \\sim C62-C64 \\sim C66-C62 \\sim C65-C63 \\sim C66-C64
 with sigma of 0.04
 N2-C15A \\sim N2-C15 \\sim N2-C11A \\sim N2-C11
 with sigma of 0.02
 N5-C39A \\sim N5-C39 \\sim N5-C43A \\sim N5-C43
 with sigma of 0.02
3. Restrained planarity
 C61, C62, C63, C64, C65, C66, C67
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C57 \\sim Si1 \\sim C58 \\sim C60 \\sim Si1A \\sim C58A \\sim C60A \\sim C59
\\sim C59A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C11A \\sim C12A
\\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N5 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C39A \\sim C40A
\\sim C41A \\sim C42A \\sim C43A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C67) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C65) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C61, C62, C63, C64, C65, C66, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{C57, Si1A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C57, Si1, C58, C59, C60}
{N5, C39A, C40A, C41A, C42A, C43A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N5, C39, C40, C41, C42, C43}
{N2, C11A, C12A, C13A, C14A, C15A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N2, C11, C12, C13, C14, C15}
7. Others
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=
 Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=
 Sof(H15D)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(1)
 Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=
 Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=
 Sof(H43D)=1-FVAR(2)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(2)
 Sof(Si1A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=
 Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(3)
 Sof(Si1)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(3)
 Fixed Sof: C61(0.5) C62(0.5) H62(0.5) C63(0.5) H63(0.5) C64(0.5) H64(0.5)
 C65(0.5) H65(0.5) C66(0.5) H66(0.5) C67(0.5) H67A(0.5) H67B(0.5) H67C(0.5)
 Fixed X: C67(0.42342)
8.a Riding coordinates:
 C58A(H58D,H58E,H58F)
8.b Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C51(H51), C54(H54)
8.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
 C43(H43A,H43B), C9(H9A,H9B), C10(H10A,H10B), C37(H37A,H37B), C38(H38A,H38B),
 C57(H57A,H57B), C11A(H11C,H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,
 H14D), C15A(H15C,H15D), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,H41D),
 C42A(H42C,H42D), C43A(H43C,H43D)
8.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C19(H19), C20(H20), C21(H21),
 C32(H32), C33(H33), C34(H34), C35(H35), C44(H44), C47(H47), C48(H48), C49(H49),
  C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
8.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Lu1 Lu 0.69500(2) 0.73412(2) 0.73798(2) 0.04330(7) Uani 1 1 d . . . . .
N1 N 0.6299(3) 0.7940(3) 0.91555(19) 0.0451(8) Uani 1 1 d . . . . .
N2 N 0.3338(3) 0.8912(3) 0.9068(2) 0.0632(11) Uani 1 1 d D U . . .
C11 C 0.2961(9) 1.0002(9) 0.9161(9) 0.078(3) Uani 0.537(15) 1 d D U P A 1
H11A H 0.346312 1.037906 0.894494 0.094 Uiso 0.537(15) 1 calc R U P A 1
H11B H 0.291565 0.995224 0.968261 0.094 Uiso 0.537(15) 1 calc R U P A 1
C12 C 0.1875(9) 1.0668(10) 0.8798(10) 0.094(3) Uani 0.537(15) 1 d D U P A 1
H12A H 0.162400 1.137256 0.890821 0.113 Uiso 0.537(15) 1 calc R U P A 1
H12B H 0.194270 1.080755 0.826767 0.113 Uiso 0.537(15) 1 calc R U P A 1
C13 C 0.1085(10) 1.0094(10) 0.9056(10) 0.095(3) Uani 0.537(15) 1 d D U P A 1
H13A H 0.047478 1.045228 0.872720 0.114 Uiso 0.537(15) 1 calc R U P A 1
H13B H 0.084951 1.016604 0.954300 0.114 Uiso 0.537(15) 1 calc R U P A 1
C14 C 0.1518(9) 0.8840(10) 0.9092(10) 0.088(3) Uani 0.537(15) 1 d D U P A 1
H14A H 0.105645 0.847285 0.939633 0.106 Uiso 0.537(15) 1 calc R U P A 1
H14B H 0.151166 0.876164 0.859946 0.106 Uiso 0.537(15) 1 calc R U P A 1
C15 C 0.2620(9) 0.8302(11) 0.9401(9) 0.081(3) Uani 0.537(15) 1 d D U P A 1
H15A H 0.259503 0.821706 0.992725 0.097 Uiso 0.537(15) 1 calc R U P A 1
H15B H 0.290156 0.757324 0.932882 0.097 Uiso 0.537(15) 1 calc R U P A 1
N3 N 0.8523(3) 0.6062(3) 0.79563(18) 0.0421(8) Uani 1 1 d . . . . .
N4 N 0.8242(3) 0.7058(3) 0.5648(2) 0.0483(9) Uani 1 1 d . . . . .
N5 N 0.7439(4) 0.4703(4) 0.5578(3) 0.0823(13) Uani 1 1 d D U . . .
C39 C 0.6407(8) 0.4768(8) 0.5340(9) 0.116(3) Uani 0.674(9) 1 d D U P B 1
H39A H 0.637141 0.497891 0.480583 0.139 Uiso 0.674(9) 1 calc R U P B 1
H39B H 0.585232 0.532343 0.551199 0.139 Uiso 0.674(9) 1 calc R U P B 1
C40 C 0.6235(9) 0.3645(9) 0.5652(9) 0.123(3) Uani 0.674(9) 1 d D U P B 1
H40A H 0.619870 0.346862 0.618560 0.147 Uiso 0.674(9) 1 calc R U P B 1
H40B H 0.556976 0.368023 0.546647 0.147 Uiso 0.674(9) 1 calc R U P B 1
C41 C 0.7106(10) 0.2787(11) 0.5435(10) 0.114(3) Uani 0.674(9) 1 d D U P B 1
H41A H 0.706985 0.290306 0.490713 0.137 Uiso 0.674(9) 1 calc R U P B 1
H41B H 0.703199 0.207475 0.567907 0.137 Uiso 0.674(9) 1 calc R U P B 1
C42 C 0.8144(8) 0.2791(7) 0.5630(8) 0.110(3) Uani 0.674(9) 1 d D U P B 1
H42A H 0.870216 0.227401 0.542909 0.132 Uiso 0.674(9) 1 calc R U P B 1
H42B H 0.822825 0.255439 0.616223 0.132 Uiso 0.674(9) 1 calc R U P B 1
C43 C 0.8247(8) 0.3934(7) 0.5331(7) 0.101(3) Uani 0.674(9) 1 d D U P B 1
H43A H 0.892177 0.391907 0.548773 0.121 Uiso 0.674(9) 1 calc R U P B 1
H43B H 0.823197 0.414099 0.479664 0.121 Uiso 0.674(9) 1 calc R U P B 1
N6 N 0.6773(3) 0.9239(3) 0.69112(18) 0.0439(8) Uani 1 1 d . . . . .
C1 C 0.6868(3) 0.7461(3) 0.8634(2) 0.0424(10) Uani 1 1 d . . . . .
C2 C 0.7798(3) 0.6689(4) 0.9006(2) 0.0464(10) Uani 1 1 d . . . . .
C3 C 0.7774(3) 0.6705(4) 0.9761(2) 0.0510(11) Uani 1 1 d . . . . .
C4 C 0.8445(4) 0.6131(5) 1.0372(3) 0.0743(17) Uani 1 1 d . . . . .
H4 H 0.908996 0.560102 1.033269 0.089 Uiso 1 1 calc R U . . .
C5 C 0.8133(5) 0.6365(6) 1.1033(3) 0.089(2) Uani 1 1 d . . . . .
H5 H 0.857300 0.598297 1.144449 0.106 Uiso 1 1 calc R U . . .
C6 C 0.7177(5) 0.7159(5) 1.1098(3) 0.0824(18) Uani 1 1 d . . . . .
H6 H 0.699077 0.730269 1.155164 0.099 Uiso 1 1 calc R U . . .
C7 C 0.6505(4) 0.7734(4) 1.0510(3) 0.0635(13) Uani 1 1 d . . . . .
H7 H 0.586580 0.826795 1.055530 0.076 Uiso 1 1 calc R U . . .
C8 C 0.6805(3) 0.7494(4) 0.9840(2) 0.0487(11) Uani 1 1 d . . . . .
C9 C 0.5233(3) 0.8755(4) 0.9023(3) 0.0551(12) Uani 1 1 d . . . . .
H9A H 0.511527 0.908803 0.849690 0.066 Uiso 1 1 calc R U . . .
H9B H 0.517850 0.933166 0.924971 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4394(4) 0.8234(4) 0.9335(3) 0.0637(13) Uani 1 1 d . . . . .
H10A H 0.456878 0.754283 0.921281 0.076 Uiso 1 1 calc R U . . .
H10B H 0.440493 0.806945 0.986845 0.076 Uiso 1 1 calc R U . . .
C16 C 0.8595(3) 0.6023(4) 0.8643(2) 0.0460(10) Uani 1 1 d . . . . .
H16 H 0.919954 0.553335 0.890878 0.055 Uiso 1 1 calc R U . . .
C17 C 0.9388(3) 0.5344(4) 0.7642(2) 0.0450(10) Uani 1 1 d . . . . .
C18 C 0.9398(4) 0.4268(4) 0.7729(3) 0.0550(12) Uani 1 1 d . . . . .
C19 C 1.0247(5) 0.3614(4) 0.7405(3) 0.0704(15) Uani 1 1 d . . . . .
H19 H 1.028801 0.289333 0.745368 0.085 Uiso 1 1 calc R U . . .
C20 C 1.1009(4) 0.3989(5) 0.7025(3) 0.0735(16) Uani 1 1 d . . . . .
H20 H 1.155619 0.352799 0.681551 0.088 Uiso 1 1 calc R U . . .
C21 C 1.0982(4) 0.5044(5) 0.6947(3) 0.0662(14) Uani 1 1 d . . . . .
H21 H 1.151487 0.528910 0.668781 0.079 Uiso 1 1 calc R U . . .
C22 C 1.0174(3) 0.5749(4) 0.7249(2) 0.0516(11) Uani 1 1 d . . . . .
C23 C 0.8576(5) 0.3842(4) 0.8159(3) 0.0775(16) Uani 1 1 d . . . . .
H23 H 0.797541 0.447868 0.821060 0.093 Uiso 1 1 calc R U . . .
C24 C 0.8963(7) 0.3139(6) 0.8928(4) 0.132(3) Uani 1 1 d . . . . .
H24A H 0.955255 0.250515 0.889718 0.198 Uiso 1 1 calc R U . . .
H24B H 0.840160 0.290813 0.919594 0.198 Uiso 1 1 calc R U . . .
H24C H 0.917984 0.355952 0.917810 0.198 Uiso 1 1 calc R U . . .
C25 C 0.8162(7) 0.3204(7) 0.7773(6) 0.151(4) Uani 1 1 d . . . . .
H25A H 0.807693 0.357315 0.725459 0.227 Uiso 1 1 calc R U . . .
H25B H 0.749072 0.316413 0.797629 0.227 Uiso 1 1 calc R U . . .
H25C H 0.865718 0.247375 0.784444 0.227 Uiso 1 1 calc R U . . .
C26 C 1.0171(4) 0.6894(4) 0.7195(3) 0.0663(14) Uani 1 1 d . . . . .
H26 H 0.943591 0.734328 0.724431 0.080 Uiso 1 1 calc R U . . .
C27 C 1.0571(5) 0.7446(5) 0.6455(4) 0.0918(19) Uani 1 1 d . . . . .
H27A H 1.132467 0.711732 0.643326 0.138 Uiso 1 1 calc R U . . .
H27B H 1.039739 0.821634 0.640449 0.138 Uiso 1 1 calc R U . . .
H27C H 1.024100 0.735004 0.606113 0.138 Uiso 1 1 calc R U . . .
C28 C 1.0797(5) 0.6873(6) 0.7822(4) 0.099(2) Uani 1 1 d . . . . .
H28A H 1.042276 0.671969 0.827468 0.149 Uiso 1 1 calc R U . . .
H28B H 1.089168 0.757488 0.773530 0.149 Uiso 1 1 calc R U . . .
H28C H 1.147649 0.631205 0.785666 0.149 Uiso 1 1 calc R U . . .
C29 C 0.7737(3) 0.7577(3) 0.6171(2) 0.0450(10) Uani 1 1 d . . . . .
C30 C 0.7684(3) 0.8677(4) 0.5873(2) 0.0468(10) Uani 1 1 d . . . . .
C31 C 0.8175(4) 0.8825(4) 0.5161(2) 0.0507(11) Uani 1 1 d . . . . .
C32 C 0.8383(4) 0.9685(5) 0.4629(3) 0.0674(14) Uani 1 1 d . . . . .
H32 H 0.818893 1.037683 0.470709 0.081 Uiso 1 1 calc R U . . .
C33 C 0.8873(5) 0.9516(5) 0.3990(3) 0.0876(19) Uani 1 1 d . . . . .
H33 H 0.898653 1.010054 0.362690 0.105 Uiso 1 1 calc R U . . .
C34 C 0.9199(5) 0.8488(6) 0.3881(3) 0.089(2) Uani 1 1 d . . . . .
H34 H 0.955169 0.838590 0.344986 0.107 Uiso 1 1 calc R U . . .
C35 C 0.9018(4) 0.7602(5) 0.4394(3) 0.0701(15) Uani 1 1 d . . . . .
H35 H 0.922954 0.691198 0.431100 0.084 Uiso 1 1 calc R U . . .
C36 C 0.8509(3) 0.7779(4) 0.5036(2) 0.0489(11) Uani 1 1 d . . . . .
C37 C 0.8401(4) 0.5909(4) 0.5712(3) 0.0561(12) Uani 1 1 d . . . . .
H37A H 0.843069 0.550373 0.622916 0.067 Uiso 1 1 calc R U . . .
H37B H 0.907053 0.559394 0.549172 0.067 Uiso 1 1 calc R U . . .
C38 C 0.7518(5) 0.5803(4) 0.5335(3) 0.0792(17) Uani 1 1 d . . . . .
H38A H 0.685363 0.632353 0.542974 0.095 Uiso 1 1 calc R U . . .
H38B H 0.763166 0.599155 0.480672 0.095 Uiso 1 1 calc R U . . .
C44 C 0.7204(3) 0.9470(4) 0.6265(2) 0.0487(11) Uani 1 1 d . . . . .
H44 H 0.719579 1.018829 0.605178 0.058 Uiso 1 1 calc R U . . .
C45 C 0.6332(4) 1.0122(4) 0.7251(2) 0.0505(11) Uani 1 1 d . . . . .
C46 C 0.5279(4) 1.0779(4) 0.7116(3) 0.0645(14) Uani 1 1 d . . . . .
C47 C 0.4885(5) 1.1628(5) 0.7439(4) 0.0821(17) Uani 1 1 d . . . . .
H47 H 0.418957 1.209143 0.734037 0.099 Uiso 1 1 calc R U . . .
C48 C 0.5479(6) 1.1803(5) 0.7893(4) 0.090(2) Uani 1 1 d . . . . .
H48 H 0.519343 1.238312 0.810296 0.109 Uiso 1 1 calc R U . . .
C49 C 0.6509(5) 1.1129(5) 0.8049(3) 0.0782(17) Uani 1 1 d . . . . .
H49 H 0.690888 1.125156 0.837065 0.094 Uiso 1 1 calc R U . . .
C50 C 0.6965(4) 1.0264(4) 0.7732(3) 0.0574(12) Uani 1 1 d . . . . .
C51 C 0.4570(5) 1.0569(6) 0.6621(4) 0.092(2) Uani 1 1 d . . . . .
H51 H 0.489497 0.980862 0.659744 0.110 Uiso 1 1 calc R U . . .
C52 C 0.4492(8) 1.1304(9) 0.5849(5) 0.173(5) Uani 1 1 d . . . . .
H52A H 0.410671 1.204960 0.584836 0.259 Uiso 1 1 calc R U . . .
H52B H 0.412864 1.107795 0.554258 0.259 Uiso 1 1 calc R U . . .
H52C H 0.519005 1.125527 0.566196 0.259 Uiso 1 1 calc R U . . .
C53 C 0.3457(6) 1.0687(8) 0.6944(5) 0.143(3) Uani 1 1 d . . . . .
H53A H 0.305873 1.048180 0.664685 0.215 Uiso 1 1 calc R U . . .
H53B H 0.310173 1.143611 0.694725 0.215 Uiso 1 1 calc R U . . .
H53C H 0.351436 1.021554 0.743871 0.215 Uiso 1 1 calc R U . . .
C54 C 0.8111(4) 0.9548(4) 0.7894(3) 0.0624(13) Uani 1 1 d . . . . .
H54 H 0.818878 0.885350 0.779054 0.075 Uiso 1 1 calc R U . . .
C55 C 0.8855(5) 1.0060(5) 0.7368(4) 0.0881(19) Uani 1 1 d . . . . .
H55A H 0.864634 1.020091 0.686775 0.132 Uiso 1 1 calc R U . . .
H55B H 0.956823 0.956167 0.744950 0.132 Uiso 1 1 calc R U . . .
H55C H 0.881558 1.073844 0.745878 0.132 Uiso 1 1 calc R U . . .
C56 C 0.8454(5) 0.9259(6) 0.8690(3) 0.0889(18) Uani 1 1 d . . . . .
H56A H 0.859421 0.986860 0.877495 0.133 Uiso 1 1 calc R U . . .
H56B H 0.908390 0.862680 0.878914 0.133 Uiso 1 1 calc R U . . .
H56C H 0.790015 0.909688 0.901117 0.133 Uiso 1 1 calc R U . . .
C57 C 0.5830(5) 0.6409(6) 0.7327(4) 0.0951(18) Uani 1 1 d D U . . .
H57A H 0.624843 0.584118 0.710078 0.114 Uiso 1 1 calc R U . C 1
H57B H 0.575349 0.602823 0.783806 0.114 Uiso 1 1 calc R U . C 1
Si1 Si 0.4526(2) 0.6843(4) 0.6935(2) 0.0874(8) Uani 0.887(15) 1 d D U P D 1
C58 C 0.4512(7) 0.7797(9) 0.5983(4) 0.120(3) Uani 0.887(15) 1 d D U P D 1
H58A H 0.487268 0.829823 0.599299 0.180 Uiso 0.887(15) 1 calc R U P D 1
H58B H 0.379269 0.820303 0.582175 0.180 Uiso 0.887(15) 1 calc R U P D 1
H58C H 0.486226 0.737488 0.564789 0.180 Uiso 0.887(15) 1 calc R U P D 1
C59 C 0.3531(8) 0.7643(10) 0.7492(8) 0.146(4) Uani 0.887(15) 1 d D U P D 1
H59A H 0.347218 0.716398 0.796890 0.219 Uiso 0.887(15) 1 calc R U P D 1
H59B H 0.285574 0.795396 0.724450 0.219 Uiso 0.887(15) 1 calc R U P D 1
H59C H 0.375385 0.822264 0.754889 0.219 Uiso 0.887(15) 1 calc R U P D 1
C60 C 0.4069(8) 0.5667(9) 0.6928(7) 0.127(3) Uani 0.887(15) 1 d D U P D 1
H60A H 0.449545 0.528276 0.659370 0.190 Uiso 0.887(15) 1 calc R U P D 1
H60B H 0.334147 0.594758 0.677155 0.190 Uiso 0.887(15) 1 calc R U P D 1
H60C H 0.413789 0.517086 0.741523 0.190 Uiso 0.887(15) 1 calc R U P D 1
Si1A Si 0.4493(17) 0.698(3) 0.699(2) 0.100(4) Uani 0.113(15) 1 d D U P D 2
C58A C 0.432(4) 0.837(4) 0.631(4) 0.115(8) Uani 0.113(15) 1 d D U P D 2
H58D H 0.420491 0.890055 0.657816 0.172 Uiso 0.113(15) 1 d R U P D 2
H58E H 0.372161 0.856875 0.599416 0.172 Uiso 0.113(15) 1 d R U P D 2
H58F H 0.494581 0.833485 0.601976 0.172 Uiso 0.113(15) 1 d R U P D 2
C59A C 0.369(3) 0.718(6) 0.783(3) 0.109(9) Uani 0.113(15) 1 d D U P D 2
H59D H 0.370012 0.647446 0.815310 0.163 Uiso 0.113(15) 1 calc R U P D 2
H59E H 0.296865 0.762104 0.768840 0.163 Uiso 0.113(15) 1 calc R U P D 2
H59F H 0.398034 0.753830 0.808653 0.163 Uiso 0.113(15) 1 calc R U P D 2
C60A C 0.396(5) 0.613(6) 0.659(4) 0.110(8) Uani 0.113(15) 1 d D U P D 2
H60D H 0.431049 0.605883 0.613707 0.165 Uiso 0.113(15) 1 calc R U P D 2
H60E H 0.321362 0.649036 0.650215 0.165 Uiso 0.113(15) 1 calc R U P D 2
H60F H 0.408493 0.542040 0.693528 0.165 Uiso 0.113(15) 1 calc R U P D 2
C61 C 0.4700(14) 0.4899(17) 0.9629(10) 0.168(5) Uani 0.5 1 d D U P E -1
C62 C 0.3934(16) 0.5200(16) 1.0152(10) 0.168(5) Uani 0.5 1 d D U P E -1
H62 H 0.324059 0.522902 1.010605 0.202 Uiso 0.5 1 calc R U P E -1
C63 C 0.4239(17) 0.5450(17) 1.0731(10) 0.170(5) Uani 0.5 1 d D U P E -1
H63 H 0.375564 0.562189 1.109612 0.204 Uiso 0.5 1 calc R U P E -1
C64 C 0.5217(18) 0.545(2) 1.0773(10) 0.168(5) Uani 0.5 1 d D U P E -1
H64 H 0.537279 0.571512 1.113516 0.201 Uiso 0.5 1 calc R U P E -1
C65 C 0.6030(14) 0.5066(17) 1.0308(11) 0.155(5) Uani 0.5 1 d D U P E -1
H65 H 0.673075 0.496983 1.039791 0.186 Uiso 0.5 1 calc R U P E -1
C66 C 0.5732(15) 0.483(2) 0.9691(11) 0.157(5) Uani 0.5 1 d D U P E -1
H66 H 0.622595 0.463715 0.933684 0.189 Uiso 0.5 1 calc R U P E -1
C67 C 0.423420 0.472(2) 0.9007(12) 0.238(8) Uani 0.5 1 d D U P E -1
H67A H 0.397258 0.411147 0.919201 0.356 Uiso 0.5 1 calc R U P E -1
H67B H 0.476846 0.456223 0.864607 0.356 Uiso 0.5 1 calc R U P E -1
H67C H 0.366245 0.537016 0.878399 0.356 Uiso 0.5 1 calc R U P E -1
C11A C 0.2949(10) 0.9684(13) 0.9497(10) 0.081(3) Uani 0.463(15) 1 d D U P A 2
H11C H 0.343114 1.009592 0.945506 0.097 Uiso 0.463(15) 1 calc R U P A 2
H11D H 0.292668 0.928715 1.001228 0.097 Uiso 0.463(15) 1 calc R U P A 2
C12A C 0.1833(10) 1.0489(12) 0.9240(11) 0.089(3) Uani 0.463(15) 1 d D U P A 2
H12C H 0.159390 1.101655 0.952650 0.106 Uiso 0.463(15) 1 calc R U P A 2
H12D H 0.184051 1.088591 0.872394 0.106 Uiso 0.463(15) 1 calc R U P A 2
C13A C 0.1116(11) 0.9813(15) 0.9352(10) 0.095(3) Uani 0.463(15) 1 d D U P A 2
H13C H 0.038394 1.027656 0.924723 0.114 Uiso 0.463(15) 1 calc R U P A 2
H13D H 0.117199 0.933750 0.985247 0.114 Uiso 0.463(15) 1 calc R U P A 2
C14A C 0.1553(11) 0.9110(15) 0.8767(10) 0.092(3) Uani 0.463(15) 1 d D U P A 2
H14C H 0.107496 0.873467 0.871134 0.110 Uiso 0.463(15) 1 calc R U P A 2
H14D H 0.166681 0.957001 0.828835 0.110 Uiso 0.463(15) 1 calc R U P A 2
C15A C 0.2600(10) 0.8296(12) 0.9133(11) 0.085(3) Uani 0.463(15) 1 d D U P A 2
H15C H 0.248959 0.796276 0.964834 0.102 Uiso 0.463(15) 1 calc R U P A 2
H15D H 0.288522 0.771697 0.889012 0.102 Uiso 0.463(15) 1 calc R U P A 2
C39A C 0.6489(15) 0.4566(16) 0.5890(16) 0.114(4) Uani 0.326(9) 1 d D U P B 2
H39C H 0.593031 0.492085 0.551903 0.136 Uiso 0.326(9) 1 calc R U P B 2
H39D H 0.629005 0.491324 0.628695 0.136 Uiso 0.326(9) 1 calc R U P B 2
C40A C 0.661(2) 0.3347(16) 0.6189(13) 0.124(4) Uani 0.326(9) 1 d D U P B 2
H40C H 0.721987 0.297255 0.651662 0.148 Uiso 0.326(9) 1 calc R U P B 2
H40D H 0.598674 0.326551 0.646877 0.148 Uiso 0.326(9) 1 calc R U P B 2
C41A C 0.674(2) 0.285(2) 0.5583(19) 0.114(3) Uani 0.326(9) 1 d D U P B 2
H41C H 0.612836 0.321799 0.525628 0.137 Uiso 0.326(9) 1 calc R U P B 2
H41D H 0.680888 0.208081 0.577310 0.137 Uiso 0.326(9) 1 calc R U P B 2
C42A C 0.771(2) 0.2973(16) 0.5178(15) 0.113(3) Uani 0.326(9) 1 d D U P B 2
H42C H 0.772500 0.278943 0.471759 0.135 Uiso 0.326(9) 1 calc R U P B 2
H42D H 0.832341 0.245783 0.546779 0.135 Uiso 0.326(9) 1 calc R U P B 2
C43A C 0.776(2) 0.4134(16) 0.5013(11) 0.109(3) Uani 0.326(9) 1 d D U P B 2
H43C H 0.847911 0.410010 0.488098 0.130 Uiso 0.326(9) 1 calc R U P B 2
H43D H 0.731794 0.458315 0.458020 0.130 Uiso 0.326(9) 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
Lu1 N3 2.339(3) . ?
Lu1 N6 2.382(3) . ?
Lu1 C1 2.421(4) . ?
Lu1 C29 2.417(4) . ?
Lu1 C57 2.285(6) . ?
N1 C1 1.370(5) . ?
N1 C8 1.390(5) . ?
N1 C9 1.467(5) . ?
N2 C11 1.438(10) . ?
N2 C15 1.457(10) . ?
N2 C10 1.443(6) . ?
N2 C11A 1.436(11) . ?
N2 C15A 1.469(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.528(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.485(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.569(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.496(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N3 C16 1.298(5) . ?
N3 C17 1.445(5) . ?
N4 C29 1.375(5) . ?
N4 C36 1.386(6) . ?
N4 C37 1.457(5) . ?
N5 C39 1.462(9) . ?
N5 C43 1.377(9) . ?
N5 C38 1.454(7) . ?
N5 C39A 1.404(14) . ?
N5 C43A 1.446(14) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.542(12) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.465(14) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.475(14) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.526(11) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
N6 C44 1.306(5) . ?
N6 C45 1.442(5) . ?
C1 C2 1.410(6) . ?
C2 C3 1.435(6) . ?
C2 C16 1.414(6) . ?
C3 C4 1.393(6) . ?
C3 C8 1.401(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.363(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.513(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C16 H16 0.9300 . ?
C17 C18 1.404(6) . ?
C17 C22 1.407(6) . ?
C18 C19 1.400(7) . ?
C18 C23 1.486(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.352(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(6) . ?
C22 C26 1.512(7) . ?
C23 H23 0.9800 . ?
C23 C24 1.513(9) . ?
C23 C25 1.531(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 H26 0.9800 . ?
C26 C27 1.529(8) . ?
C26 C28 1.505(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.402(6) . ?
C30 C31 1.439(6) . ?
C30 C44 1.420(6) . ?
C31 C32 1.387(7) . ?
C31 C36 1.409(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.366(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.383(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.504(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C44 H44 0.9300 . ?
C45 C46 1.389(7) . ?
C45 C50 1.393(7) . ?
C46 C47 1.379(7) . ?
C46 C51 1.537(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.341(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.374(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.396(7) . ?
C50 C54 1.516(7) . ?
C51 H51 0.9800 . ?
C51 C52 1.499(10) . ?
C51 C53 1.538(9) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54 0.9800 . ?
C54 C55 1.534(7) . ?
C54 C56 1.517(8) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 Si1 1.801(6) . ?
C57 Si1A 1.792(18) . ?
Si1 C58 1.884(8) . ?
Si1 C59 1.870(8) . ?
Si1 C60 1.884(8) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
Si1A C58A 1.878(15) . ?
Si1A C59A 1.887(16) . ?
Si1A C60A 1.874(15) . ?
C58A H58D 0.9597 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9601 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
C61 C62 1.405(11) . ?
C61 C66 1.371(11) . ?
C61 C67 1.497(9) . ?
C62 H62 0.9300 . ?
C62 C63 1.368(11) . ?
C63 H63 0.9300 . ?
C63 C64 1.322(11) . ?
C64 H64 0.9300 . ?
C64 C65 1.394(11) . ?
C65 H65 0.9300 . ?
C65 C66 1.417(11) . ?
C66 H66 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.542(13) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.498(15) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.610(15) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.533(14) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C39A C40A 1.528(18) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.46(2) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C41A C42A 1.479(19) . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C42A C43A 1.524(17) . ?
C43A H43C 0.9700 . ?
C43A H43D 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
N3 Lu1 N6 120.59(12) . . ?
N3 Lu1 C1 73.96(12) . . ?
N3 Lu1 C29 92.90(13) . . ?
N6 Lu1 C1 90.98(12) . . ?
N6 Lu1 C29 73.20(13) . . ?
C29 Lu1 C1 150.88(14) . . ?
C57 Lu1 N3 108.11(19) . . ?
C57 Lu1 N6 131.21(19) . . ?
C57 Lu1 C1 105.7(2) . . ?
C57 Lu1 C29 103.0(2) . . ?
C1 N1 C8 112.2(3) . . ?
C1 N1 C9 123.7(4) . . ?
C8 N1 C9 123.9(3) . . ?
C11 N2 C15 111.2(8) . . ?
C11 N2 C10 116.9(6) . . ?
C10 N2 C15 107.9(6) . . ?
C10 N2 C15A 114.0(7) . . ?
C11A N2 C10 106.8(7) . . ?
C11A N2 C15A 108.9(9) . . ?
N2 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
N2 C11 C12 111.8(9) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 112.3(10) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C12 C13 C14 113.7(10) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 111.8(11) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
N2 C15 C14 113.7(9) . . ?
N2 C15 H15A 108.8 . . ?
N2 C15 H15B 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C16 N3 Lu1 113.4(3) . . ?
C16 N3 C17 118.4(3) . . ?
C17 N3 Lu1 128.1(3) . . ?
C29 N4 C36 111.9(4) . . ?
C29 N4 C37 123.5(4) . . ?
C36 N4 C37 124.5(4) . . ?
C43 N5 C39 111.1(7) . . ?
C43 N5 C38 113.7(6) . . ?
C38 N5 C39 107.9(6) . . ?
C39A N5 C38 119.0(9) . . ?
C39A N5 C43A 108.9(13) . . ?
C43A N5 C38 112.2(9) . . ?
N5 C39 H39A 109.6 . . ?
N5 C39 H39B 109.6 . . ?
N5 C39 C40 110.1(8) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 C39 110.1(10) . . ?
C41 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C40 C41 C42 111.5(10) . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C41 C42 C43 111.3(10) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
N5 C43 C42 111.2(8) . . ?
N5 C43 H43A 109.4 . . ?
N5 C43 H43B 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C44 N6 Lu1 112.9(3) . . ?
C44 N6 C45 117.1(4) . . ?
C45 N6 Lu1 129.8(3) . . ?
N1 C1 Lu1 147.4(3) . . ?
N1 C1 C2 104.7(4) . . ?
C2 C1 Lu1 107.9(3) . . ?
C1 C2 C3 110.1(4) . . ?
C1 C2 C16 121.5(4) . . ?
C16 C2 C3 128.4(4) . . ?
C4 C3 C2 135.4(4) . . ?
C4 C3 C8 119.2(4) . . ?
C8 C3 C2 105.4(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.3(5) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 121.1 . . ?
C6 C7 C8 117.9(5) . . ?
C8 C7 H7 121.1 . . ?
N1 C8 C3 107.5(4) . . ?
N1 C8 C7 130.8(4) . . ?
C7 C8 C3 121.6(4) . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
N1 C9 C10 111.3(4) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
N2 C10 C9 113.9(4) . . ?
N2 C10 H10A 108.8 . . ?
N2 C10 H10B 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N3 C16 C2 123.2(4) . . ?
N3 C16 H16 118.4 . . ?
C2 C16 H16 118.4 . . ?
C18 C17 N3 118.3(4) . . ?
C18 C17 C22 122.4(4) . . ?
C22 C17 N3 119.2(4) . . ?
C17 C18 C23 121.9(4) . . ?
C19 C18 C17 115.9(5) . . ?
C19 C18 C23 122.2(5) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 C18 122.6(5) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(5) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C26 121.2(4) . . ?
C21 C22 C17 117.7(5) . . ?
C21 C22 C26 121.0(5) . . ?
C18 C23 H23 107.3 . . ?
C18 C23 C24 111.8(5) . . ?
C18 C23 C25 113.0(6) . . ?
C24 C23 H23 107.3 . . ?
C24 C23 C25 109.9(6) . . ?
C25 C23 H23 107.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.4 . . ?
C22 C26 C27 113.2(5) . . ?
C27 C26 H26 107.4 . . ?
C28 C26 C22 110.5(5) . . ?
C28 C26 H26 107.4 . . ?
C28 C26 C27 110.6(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 Lu1 145.3(3) . . ?
N4 C29 C30 105.1(4) . . ?
C30 C29 Lu1 109.6(3) . . ?
C29 C30 C31 110.2(4) . . ?
C29 C30 C44 121.1(4) . . ?
C44 C30 C31 128.7(4) . . ?
C32 C31 C30 136.4(4) . . ?
C32 C31 C36 118.6(4) . . ?
C36 C31 C30 105.0(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 121.9(5) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 H35 121.3 . . ?
C34 C35 C36 117.5(5) . . ?
C36 C35 H35 121.3 . . ?
N4 C36 C31 107.8(4) . . ?
C35 C36 N4 130.7(4) . . ?
C35 C36 C31 121.5(5) . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
N4 C37 C38 110.9(4) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
N5 C38 C37 113.0(4) . . ?
N5 C38 H38A 109.0 . . ?
N5 C38 H38B 109.0 . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
N6 C44 C30 123.2(4) . . ?
N6 C44 H44 118.4 . . ?
C30 C44 H44 118.4 . . ?
C46 C45 N6 119.5(4) . . ?
C46 C45 C50 121.7(4) . . ?
C50 C45 N6 118.7(4) . . ?
C45 C46 C51 121.2(5) . . ?
C47 C46 C45 118.1(6) . . ?
C47 C46 C51 120.7(5) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.7(6) . . ?
C48 C47 H47 119.1 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(5) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.4 . . ?
C48 C49 C50 121.2(6) . . ?
C50 C49 H49 119.4 . . ?
C45 C50 C49 117.0(5) . . ?
C45 C50 C54 122.6(4) . . ?
C49 C50 C54 120.4(5) . . ?
C46 C51 H51 107.6 . . ?
C46 C51 C53 111.8(6) . . ?
C52 C51 C46 112.1(7) . . ?
C52 C51 H51 107.6 . . ?
C52 C51 C53 110.1(6) . . ?
C53 C51 H51 107.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 106.7 . . ?
C50 C54 C55 110.9(5) . . ?
C50 C54 C56 114.5(4) . . ?
C55 C54 H54 106.7 . . ?
C56 C54 H54 106.7 . . ?
C56 C54 C55 110.9(5) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Lu1 C57 H57A 104.1 . . ?
Lu1 C57 H57B 104.1 . . ?
H57A C57 H57B 105.5 . . ?
Si1 C57 Lu1 132.7(4) . . ?
Si1 C57 H57A 104.1 . . ?
Si1 C57 H57B 104.1 . . ?
Si1A C57 Lu1 127.3(13) . . ?
C57 Si1 C58 108.2(4) . . ?
C57 Si1 C59 110.0(5) . . ?
C57 Si1 C60 113.6(4) . . ?
C58 Si1 C60 111.9(5) . . ?
C59 Si1 C58 107.2(5) . . ?
C59 Si1 C60 105.7(5) . . ?
Si1 C58 H58A 109.5 . . ?
Si1 C58 H58B 109.5 . . ?
Si1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si1 C60 H60A 109.5 . . ?
Si1 C60 H60B 109.5 . . ?
Si1 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 Si1A C58A 108.5(18) . . ?
C57 Si1A C59A 103.4(18) . . ?
C57 Si1A C60A 118(2) . . ?
C58A Si1A C59A 109(2) . . ?
C60A Si1A C58A 111(2) . . ?
C60A Si1A C59A 106.3(19) . . ?
Si1A C58A H58D 109.1 . . ?
Si1A C58A H58E 109.9 . . ?
Si1A C58A H58F 109.4 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
Si1A C59A H59D 109.5 . . ?
Si1A C59A H59E 109.5 . . ?
Si1A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
Si1A C60A H60D 109.5 . . ?
Si1A C60A H60E 109.5 . . ?
Si1A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C62 C61 C67 111.8(13) . . ?
C66 C61 C62 122.1(12) . . ?
C66 C61 C67 126.1(13) . . ?
C61 C62 H62 121.0 . . ?
C63 C62 C61 118.1(13) . . ?
C63 C62 H62 121.0 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.2(13) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 118.0 . . ?
C63 C64 C65 123.9(13) . . ?
C65 C64 H64 118.0 . . ?
C64 C65 H65 121.7 . . ?
C64 C65 C66 116.6(13) . . ?
C66 C65 H65 121.7 . . ?
C61 C66 C65 118.5(13) . . ?
C61 C66 H66 120.8 . . ?
C65 C66 H66 120.8 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N2 C11A H11C 109.3 . . ?
N2 C11A H11D 109.3 . . ?
N2 C11A C12A 111.6(10) . . ?
H11C C11A H11D 108.0 . . ?
C12A C11A H11C 109.3 . . ?
C12A C11A H11D 109.3 . . ?
C11A C12A H12C 110.3 . . ?
C11A C12A H12D 110.3 . . ?
H12C C12A H12D 108.6 . . ?
C13A C12A C11A 106.9(12) . . ?
C13A C12A H12C 110.3 . . ?
C13A C12A H12D 110.3 . . ?
C12A C13A H13C 111.2 . . ?
C12A C13A H13D 111.2 . . ?
C12A C13A C14A 102.6(11) . . ?
H13C C13A H13D 109.2 . . ?
C14A C13A H13C 111.2 . . ?
C14A C13A H13D 111.2 . . ?
C13A C14A H14C 111.5 . . ?
C13A C14A H14D 111.5 . . ?
H14C C14A H14D 109.3 . . ?
C15A C14A C13A 101.3(12) . . ?
C15A C14A H14C 111.5 . . ?
C15A C14A H14D 111.5 . . ?
N2 C15A C14A 107.5(11) . . ?
N2 C15A H15C 110.2 . . ?
N2 C15A H15D 110.2 . . ?
C14A C15A H15C 110.2 . . ?
C14A C15A H15D 110.2 . . ?
H15C C15A H15D 108.5 . . ?
N5 C39A H39C 109.5 . . ?
N5 C39A H39D 109.5 . . ?
N5 C39A C40A 110.8(15) . . ?
H39C C39A H39D 108.1 . . ?
C40A C39A H39C 109.5 . . ?
C40A C39A H39D 109.5 . . ?
C39A C40A H40C 109.6 . . ?
C39A C40A H40D 109.6 . . ?
H40C C40A H40D 108.2 . . ?
C41A C40A C39A 110.1(19) . . ?
C41A C40A H40C 109.6 . . ?
C41A C40A H40D 109.6 . . ?
C40A C41A H41C 110.1 . . ?
C40A C41A H41D 110.1 . . ?
C40A C41A C42A 108.1(18) . . ?
H41C C41A H41D 108.4 . . ?
C42A C41A H41C 110.1 . . ?
C42A C41A H41D 110.1 . . ?
C41A C42A H42C 109.1 . . ?
C41A C42A H42D 109.1 . . ?
C41A C42A C43A 112.6(16) . . ?
H42C C42A H42D 107.8 . . ?
C43A C42A H42C 109.1 . . ?
C43A C42A H42D 109.1 . . ?
N5 C43A C42A 118.7(15) . . ?
N5 C43A H43C 107.6 . . ?
N5 C43A H43D 107.6 . . ?
C42A C43A H43C 107.6 . . ?
C42A C43A H43D 107.6 . . ?
H43C C43A H43D 107.1 . . ?

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 N3 C16 C2 0.1(5) . . . . ?
Lu1 N3 C17 C18 -94.7(4) . . . . ?
Lu1 N3 C17 C22 84.1(4) . . . . ?
Lu1 N6 C44 C30 2.6(5) . . . . ?
Lu1 N6 C45 C46 -94.7(5) . . . . ?
Lu1 N6 C45 C50 82.7(5) . . . . ?
Lu1 C1 C2 C3 -178.3(3) . . . . ?
Lu1 C1 C2 C16 1.3(5) . . . . ?
Lu1 C29 C30 C31 178.5(3) . . . . ?
Lu1 C29 C30 C44 -1.0(5) . . . . ?
Lu1 C57 Si1 C58 45.9(7) . . . . ?
Lu1 C57 Si1 C59 -70.9(7) . . . . ?
Lu1 C57 Si1 C60 170.8(6) . . . . ?
Lu1 C57 Si1A C58A 25(3) . . . . ?
Lu1 C57 Si1A C59A -91(3) . . . . ?
Lu1 C57 Si1A C60A 152(3) . . . . ?
N1 C1 C2 C3 0.5(5) . . . . ?
N1 C1 C2 C16 -179.9(4) . . . . ?
N1 C9 C10 N2 -165.2(4) . . . . ?
N2 C11 C12 C13 54.1(15) . . . . ?
N2 C11A C12A C13A 61.7(15) . . . . ?
C11 N2 C15 C14 58.7(13) . . . . ?
C11 N2 C10 C9 -54.9(9) . . . . ?
C11 C12 C13 C14 -44.4(18) . . . . ?
C12 C13 C14 C15 41.8(18) . . . . ?
C13 C14 C15 N2 -48.2(16) . . . . ?
C15 N2 C11 C12 -60.3(12) . . . . ?
C15 N2 C10 C9 178.9(8) . . . . ?
N3 C17 C18 C19 179.2(4) . . . . ?
N3 C17 C18 C23 -2.6(6) . . . . ?
N3 C17 C22 C21 -179.2(4) . . . . ?
N3 C17 C22 C26 4.3(6) . . . . ?
N4 C29 C30 C31 -0.6(5) . . . . ?
N4 C29 C30 C44 179.8(4) . . . . ?
N4 C37 C38 N5 -161.0(5) . . . . ?
N5 C39 C40 C41 -55.6(15) . . . . ?
N5 C39A C40A C41A -68(3) . . . . ?
C39 N5 C43 C42 -60.3(12) . . . . ?
C39 N5 C38 C37 164.6(8) . . . . ?
C39 C40 C41 C42 52.6(17) . . . . ?
C40 C41 C42 C43 -52.5(18) . . . . ?
C41 C42 C43 N5 56.4(15) . . . . ?
C43 N5 C39 C40 60.4(13) . . . . ?
C43 N5 C38 C37 -71.7(9) . . . . ?
N6 C45 C46 C47 -179.0(4) . . . . ?
N6 C45 C46 C51 1.0(7) . . . . ?
N6 C45 C50 C49 179.9(4) . . . . ?
N6 C45 C50 C54 2.0(7) . . . . ?
C1 N1 C8 C3 2.0(5) . . . . ?
C1 N1 C8 C7 -179.6(5) . . . . ?
C1 N1 C9 C10 100.1(5) . . . . ?
C1 C2 C3 C4 179.0(6) . . . . ?
C1 C2 C3 C8 0.6(5) . . . . ?
C1 C2 C16 N3 -1.0(7) . . . . ?
C2 C3 C4 C5 -178.5(6) . . . . ?
C2 C3 C8 N1 -1.5(5) . . . . ?
C2 C3 C8 C7 179.9(5) . . . . ?
C3 C2 C16 N3 178.5(5) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C4 C3 C8 N1 179.8(5) . . . . ?
C4 C3 C8 C7 1.2(8) . . . . ?
C4 C5 C6 C7 0.5(11) . . . . ?
C5 C6 C7 C8 0.3(10) . . . . ?
C6 C7 C8 N1 -179.4(5) . . . . ?
C6 C7 C8 C3 -1.1(8) . . . . ?
C8 N1 C1 Lu1 176.4(4) . . . . ?
C8 N1 C1 C2 -1.5(5) . . . . ?
C8 N1 C9 C10 -73.8(6) . . . . ?
C8 C3 C4 C5 -0.3(9) . . . . ?
C9 N1 C1 Lu1 1.9(8) . . . . ?
C9 N1 C1 C2 -176.1(4) . . . . ?
C9 N1 C8 C3 176.5(4) . . . . ?
C9 N1 C8 C7 -5.0(8) . . . . ?
C10 N2 C11 C12 175.1(8) . . . . ?
C10 N2 C15 C14 -171.8(9) . . . . ?
C10 N2 C11A C12A 177.8(9) . . . . ?
C10 N2 C15A C14A -175.0(8) . . . . ?
C16 N3 C17 C18 85.5(5) . . . . ?
C16 N3 C17 C22 -95.7(5) . . . . ?
C16 C2 C3 C4 -0.5(10) . . . . ?
C16 C2 C3 C8 -178.9(5) . . . . ?
C17 N3 C16 C2 179.9(4) . . . . ?
C17 C18 C19 C20 -0.6(7) . . . . ?
C17 C18 C23 C24 -100.0(6) . . . . ?
C17 C18 C23 C25 135.4(6) . . . . ?
C17 C22 C26 C27 -145.4(5) . . . . ?
C17 C22 C26 C28 89.9(5) . . . . ?
C18 C17 C22 C21 -0.5(6) . . . . ?
C18 C17 C22 C26 -177.1(4) . . . . ?
C18 C19 C20 C21 0.6(8) . . . . ?
C19 C18 C23 C24 78.1(7) . . . . ?
C19 C18 C23 C25 -46.5(8) . . . . ?
C19 C20 C21 C22 -0.5(8) . . . . ?
C20 C21 C22 C17 0.5(7) . . . . ?
C20 C21 C22 C26 177.0(5) . . . . ?
C21 C22 C26 C27 38.2(7) . . . . ?
C21 C22 C26 C28 -86.5(6) . . . . ?
C22 C17 C18 C19 0.5(6) . . . . ?
C22 C17 C18 C23 178.7(5) . . . . ?
C23 C18 C19 C20 -178.7(5) . . . . ?
C29 N4 C36 C31 0.5(5) . . . . ?
C29 N4 C36 C35 179.9(5) . . . . ?
C29 N4 C37 C38 93.4(5) . . . . ?
C29 C30 C31 C32 -177.9(6) . . . . ?
C29 C30 C31 C36 1.0(5) . . . . ?
C29 C30 C44 N6 -1.1(7) . . . . ?
C30 C31 C32 C33 -179.2(6) . . . . ?
C30 C31 C36 N4 -0.9(5) . . . . ?
C30 C31 C36 C35 179.7(4) . . . . ?
C31 C30 C44 N6 179.5(4) . . . . ?
C31 C32 C33 C34 -2.5(10) . . . . ?
C32 C31 C36 N4 178.2(4) . . . . ?
C32 C31 C36 C35 -1.2(7) . . . . ?
C32 C33 C34 C35 2.1(11) . . . . ?
C33 C34 C35 C36 -1.2(10) . . . . ?
C34 C35 C36 N4 -178.5(5) . . . . ?
C34 C35 C36 C31 0.8(8) . . . . ?
C36 N4 C29 Lu1 -178.5(4) . . . . ?
C36 N4 C29 C30 0.1(5) . . . . ?
C36 N4 C37 C38 -81.9(6) . . . . ?
C36 C31 C32 C33 2.0(8) . . . . ?
C37 N4 C29 Lu1 5.7(8) . . . . ?
C37 N4 C29 C30 -175.7(4) . . . . ?
C37 N4 C36 C31 176.3(4) . . . . ?
C37 N4 C36 C35 -4.4(8) . . . . ?
C38 N5 C39 C40 -174.3(9) . . . . ?
C38 N5 C43 C42 177.7(8) . . . . ?
C38 N5 C39A C40A -173.5(14) . . . . ?
C38 N5 C43A C42A -179.2(18) . . . . ?
C44 N6 C45 C46 89.8(5) . . . . ?
C44 N6 C45 C50 -92.9(5) . . . . ?
C44 C30 C31 C32 1.6(9) . . . . ?
C44 C30 C31 C36 -179.6(4) . . . . ?
C45 N6 C44 C30 178.9(4) . . . . ?
C45 C46 C47 C48 -2.3(9) . . . . ?
C45 C46 C51 C52 -97.7(7) . . . . ?
C45 C46 C51 C53 138.1(6) . . . . ?
C45 C50 C54 C55 91.9(6) . . . . ?
C45 C50 C54 C56 -141.6(5) . . . . ?
C46 C45 C50 C49 -2.8(7) . . . . ?
C46 C45 C50 C54 179.3(4) . . . . ?
C46 C47 C48 C49 -0.1(10) . . . . ?
C47 C46 C51 C52 82.3(8) . . . . ?
C47 C46 C51 C53 -41.8(8) . . . . ?
C47 C48 C49 C50 1.1(10) . . . . ?
C48 C49 C50 C45 0.4(8) . . . . ?
C48 C49 C50 C54 178.3(5) . . . . ?
C49 C50 C54 C55 -86.0(6) . . . . ?
C49 C50 C54 C56 40.5(7) . . . . ?
C50 C45 C46 C47 3.8(7) . . . . ?
C50 C45 C46 C51 -176.2(5) . . . . ?
C51 C46 C47 C48 177.7(6) . . . . ?
C61 C62 C63 C64 2.7(18) . . . . ?
C62 C61 C66 C65 1(3) . . . . ?
C62 C63 C64 C65 -9(3) . . . . ?
C63 C64 C65 C66 10(3) . . . . ?
C64 C65 C66 C61 -6(3) . . . . ?
C66 C61 C62 C63 1(2) . . . . ?
C67 C61 C62 C63 -176.4(16) . . . . ?
C67 C61 C66 C65 178(2) . . . . ?
C11A N2 C10 C9 -81.4(10) . . . . ?
C11A N2 C15A C14A 65.8(13) . . . . ?
C11A C12A C13A C14A -66.7(15) . . . . ?
C12A C13A C14A C15A 72.3(15) . . . . ?
C13A C14A C15A N2 -71.7(14) . . . . ?
C15A N2 C10 C9 158.3(9) . . . . ?
C15A N2 C11A C12A -58.7(14) . . . . ?
C39A N5 C38 C37 121.3(15) . . . . ?
C39A N5 C43A C42A -45(3) . . . . ?
C39A C40A C41A C42A 60(3) . . . . ?
C40A C41A C42A C43A -47(3) . . . . ?
C41A C42A C43A N5 41(3) . . . . ?
C43A N5 C38 C37 -109.8(13) . . . . ?
C43A N5 C39A C40A 56(2) . . . . ?

_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 2348806'
loop_
_audit_author_name
_audit_author_address
'Weikang Wu'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H83 N6 Si Yb'
_chemical_formula_sum            'C60 H83 N6 Si Yb'
_chemical_formula_weight         1089.45
_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'
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                   13.372(5)
_cell_length_b                   13.624(6)
_cell_length_c                   18.823(8)
_cell_angle_alpha                72.565(5)
_cell_angle_beta                 84.873(5)
_cell_angle_gamma                70.974(5)
_cell_volume                     3093(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9509
_cell_measurement_temperature    300
_cell_measurement_theta_max      22.29
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.3587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1214 before and 0.0543 after correction.
The Ratio of minimum to maximum transmission is 0.4814.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1138
_exptl_crystal_mounting_method   
'Crystals were removed from the crystallisation vial and immediately coated with polybutenes oil (CAS: 9003-29-6) on a glass slide. A suitable single crystal coated with polybutenes oil as less as possible was sealed in capillary tube filled with argon. The capillary tube with single crystal was mounted on copper pin with solid paraffin.'
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30465
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.398
_diffrn_reflns_theta_min         1.134
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_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                7847
_reflns_number_total             11303
_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 SMART APEX II 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.016
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         11303
_refine_ls_number_restraints     1468
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.042
_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)+(0.0727P)²+7.4951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1698
_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. Shared sites
{C9, C9A}
3. Restrained distances
 Si1-C57 \\sim Si1-C58 \\sim Si1-C59 \\sim Si1-C60
 with sigma of 0.02
 C57-C58 \\sim C57-C59 \\sim C57-C60 \\sim C58-C59 \\sim C58-C60 \\sim C59-C60
 with sigma of 0.02
 Yb1-C57 \\sim Yb1-C57A \\sim Yb1-C57B
 with sigma of 0.02
 N1-C8A \\sim N1-C8
 with sigma of 0.02
 C3A-C2 \\sim C3-C2
 with sigma of 0.02
4. Restrained planarity
 C20, C18, C17, C21, C19, C22, N3, C26
 with sigma of 0.1
 C22A, C18A, C19A, C21A, C17A, C20A, C26A, C23A, N3
 with sigma of 0.1
 C5A, C3A, C8A, C6A, C4A, C7A, C2, N1
 with sigma of 0.1
 C5, C3, C8, C6, C4, C7, N1, C2
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Si1 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim Si1A \\sim C57A \\sim C58A
\\sim C59A \\sim C60A \\sim Si1B \\sim C57B \\sim C58B \\sim C59B \\sim C60B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N5 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim N5A \\sim
C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C37 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim
C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim
C28A \\sim N3 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C3A
\\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C2 \\sim N2 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim N2A \\sim C9A
\\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim N1
\\sim C51 \\sim C52 \\sim C53 \\sim C52A \\sim C53A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C9) = Uanis(C9A)
6. Same fragment restrains
{N1, N2A, C9A, C10A, C11A, C12A, C13A, C14A, C15A} sigma for 1-2: 0.02, 1-3:
0.04
as in
{N1, N2, C9, C10, C11, C12, C13, C14, C15}
{Si1A, C57A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04
{Si1B, C57B, C58B, C59B, C60B} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Si1, C57, C58, C59, C60}
{C3A, C4A, C5A, C6A, C7A, C8A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C3, C4, C5, C6, C7, C8}
{N3, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A}
sigma for 1-2: 0.02, 1-3: 0.04
as in
{N3, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28}
{C37, N5A, C38A, C39A, C40A, C41A, C42A, C43A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C37, N5, C38, C39, C40, C41, C42, C43}
{C51, C52A, C53A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C51, C52, C53}
7. Others
 1*[Sof(Si1)+Sof(C57)+Sof(H57A)+Sof(H57B)+Sof(C58)+Sof(H58A)+Sof(H58B)+
 Sof(H58C)+Sof(C59)+Sof(H59A)+Sof(H59B)+Sof(H59C)+Sof(C60)+Sof(H60A)+Sof(H60B)+
 Sof(H60C)]+1*[Sof(Si1A)+Sof(C57A)+Sof(H57C)+Sof(H57D)+Sof(C58A)+Sof(H58D)+
 Sof(H58E)+Sof(H58F)+Sof(C59A)+Sof(H59D)+Sof(H59E)+Sof(H59F)+Sof(C60A)+
 Sof(H60D)+Sof(H60E)+Sof(H60F)]+1*[Sof(Si1B)+Sof(C57B)+Sof(H57E)+Sof(H57F)+
 Sof(C58B)+Sof(H58G)+Sof(H58H)+Sof(H58I)+Sof(C59B)+Sof(H59G)+Sof(H59H)+
 Sof(H59I)+Sof(C60B)+Sof(H60G)+Sof(H60H)+Sof(H60I)]=1 with esd of 0
 Sof(Si1)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=
 FVAR(1)
 Sof(Si1A)=Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C58A)=Sof(H58D)=Sof(H58E)=
 Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=
 Sof(H60E)=Sof(H60F)=FVAR(2)
 Sof(Si1B)=Sof(C57B)=Sof(H57E)=Sof(H57F)=Sof(C58B)=Sof(H58G)=Sof(H58H)=
 Sof(H58I)=Sof(C59B)=Sof(H59G)=Sof(H59H)=Sof(H59I)=Sof(C60B)=Sof(H60G)=
 Sof(H60H)=Sof(H60I)=FVAR(3)
 Sof(N2A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=
 Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=
 Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(4)
 Sof(N2)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(4)
 Sof(H37C)=Sof(H37D)=Sof(N5A)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=
 Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=
 Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=1-FVAR(5)
 Sof(H37A)=Sof(H37B)=Sof(N5)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=
 Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(5)
 Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=
 Sof(H21A)=Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26A)=
 Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=
 Sof(H28F)=1-FVAR(6)
 Sof(C17)=Sof(C18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=
 Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(6)
 Sof(H51A)=Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C53A)=Sof(H53D)=
 Sof(H53E)=Sof(H53F)=1-FVAR(7)
 Sof(H51)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53)=Sof(H53A)=Sof(H53B)=
 Sof(H53C)=FVAR(7)
 Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=
 Sof(H7A)=Sof(C8A)=1-FVAR(8)
 Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=
 Sof(C8)=FVAR(8)
8.a Riding coordinates:
 C58(H58A,H58B,H58C), C24A(H24D,H24E,H24F), C58B(H58G,H58H,H58I)
8.b Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C51(H51A), C51(H51), C54(H54), C23A(H23A), C26A(H26A)
8.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C37(H37A,H37B), C37(H37C,H37D), C38(H38A,H38B),
  C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,
 H43B), C57(H57A,H57B), C57A(H57C,H57D), C9A(H9AA,H9AB), C10A(H10C,H10D),
 C11A(H11C,H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,
 H15D), C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,H41D),
 C42A(H42C,H42D), C43A(H43C,H43D), C57B(H57E,H57F)
8.d Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C16(H16), C32(H32), C33(H33), C34(H34),
 C35(H35), C44(H44), C47(H47), C48(H48), C49(H49), C4(H4), C5(H5), C6(H6),
 C7(H7), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C19A(H19A), C20A(H20A),
 C21A(H21A)
8.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C58A(H58D,H58E,H58F),
 C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F), C25A(H25D,H25E,H25F), C27A(H27D,
 H27E,H27F), C28A(H28D,H28E,H28F), C52A(H52D,H52E,H52F), C53A(H53D,H53E,H53F),
 C59B(H59G,H59H,H59I), C60B(H60G,H60H,H60I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.68747(3) 0.72896(3) 0.73643(2) 0.05854(15) Uani 1 1 d D . . . .
N1 N 0.8214(5) 0.7035(5) 0.5630(4) 0.0653(15) Uani 1 1 d D U . . .
N2 N 0.742(3) 0.465(2) 0.556(2) 0.097(3) Uani 0.333(11) 1 d D U P A 1
C9 C 0.8359(8) 0.5895(7) 0.5706(5) 0.0781(19) Uani 0.333(11) 1 d D U P A 1
H9A H 0.846679 0.548260 0.622745 0.094 Uiso 0.333(11) 1 calc R U P A 1
H9B H 0.898610 0.560717 0.543747 0.094 Uiso 0.333(11) 1 calc R U P A 1
C10 C 0.741(2) 0.576(2) 0.541(2) 0.089(3) Uani 0.333(11) 1 d D U P A 1
H10A H 0.677700 0.616500 0.561713 0.106 Uiso 0.333(11) 1 calc R U P A 1
H10B H 0.737507 0.608974 0.487216 0.106 Uiso 0.333(11) 1 calc R U P A 1
C11 C 0.646(3) 0.451(2) 0.596(2) 0.110(4) Uani 0.333(11) 1 d D U P A 1
H11A H 0.585224 0.489221 0.562114 0.132 Uiso 0.333(11) 1 calc R U P A 1
H11B H 0.634429 0.480589 0.637343 0.132 Uiso 0.333(11) 1 calc R U P A 1
C12 C 0.656(3) 0.327(2) 0.6242(18) 0.125(4) Uani 0.333(11) 1 d D U P A 1
H12A H 0.595819 0.315143 0.654581 0.150 Uiso 0.333(11) 1 calc R U P A 1
H12B H 0.720538 0.284760 0.652706 0.150 Uiso 0.333(11) 1 calc R U P A 1
C13 C 0.657(3) 0.297(3) 0.549(2) 0.121(4) Uani 0.333(11) 1 d D U P A 1
H13A H 0.658097 0.223011 0.559182 0.145 Uiso 0.333(11) 1 calc R U P A 1
H13B H 0.594290 0.344261 0.519473 0.145 Uiso 0.333(11) 1 calc R U P A 1
C14 C 0.751(3) 0.311(2) 0.506(2) 0.117(4) Uani 0.333(11) 1 d D U P A 1
H14A H 0.750391 0.296635 0.459209 0.140 Uiso 0.333(11) 1 calc R U P A 1
H14B H 0.813944 0.260172 0.533943 0.140 Uiso 0.333(11) 1 calc R U P A 1
C15 C 0.754(3) 0.427(2) 0.4927(18) 0.109(3) Uani 0.333(11) 1 d D U P A 1
H15A H 0.820314 0.431835 0.469508 0.131 Uiso 0.333(11) 1 calc R U P A 1
H15B H 0.697657 0.476092 0.457416 0.131 Uiso 0.333(11) 1 calc R U P A 1
N3 N 0.6781(5) 0.9196(5) 0.6890(4) 0.0585(15) Uani 1 1 d D U . . .
C17 C 0.6322(10) 1.0073(9) 0.7215(7) 0.068(2) Uani 0.683(12) 1 d D U P B 1
C18 C 0.5279(10) 1.0718(12) 0.7019(8) 0.087(3) Uani 0.683(12) 1 d D U P B 1
C19 C 0.4814(12) 1.1579(13) 0.7339(9) 0.095(3) Uani 0.683(12) 1 d D U P B 1
H19 H 0.412177 1.202315 0.721740 0.114 Uiso 0.683(12) 1 calc R U P B 1
C20 C 0.5395(13) 1.1754(13) 0.7831(10) 0.091(3) Uani 0.683(12) 1 d D U P B 1
H20 H 0.509206 1.232640 0.803515 0.109 Uiso 0.683(12) 1 calc R U P B 1
C21 C 0.6387(11) 1.1115(12) 0.8021(9) 0.079(3) Uani 0.683(12) 1 d D U P B 1
H21 H 0.675018 1.125103 0.836127 0.094 Uiso 0.683(12) 1 calc R U P B 1
C22 C 0.6899(10) 1.0247(11) 0.7727(8) 0.066(2) Uani 0.683(12) 1 d D U P B 1
C23 C 0.4650(12) 1.0487(16) 0.6477(10) 0.109(4) Uani 0.683(12) 1 d D U P B 1
H23 H 0.499056 0.976229 0.641674 0.131 Uiso 0.683(12) 1 calc R U P B 1
C24 C 0.3439(14) 1.0601(19) 0.6859(12) 0.143(6) Uani 0.683(12) 1 d D U P B 1
H24A H 0.347146 1.057383 0.737260 0.215 Uiso 0.683(12) 1 calc R U P B 1
H24B H 0.321336 1.001511 0.682671 0.215 Uiso 0.683(12) 1 calc R U P B 1
H24C H 0.294453 1.127867 0.659589 0.215 Uiso 0.683(12) 1 calc R U P B 1
C25 C 0.4562(15) 1.1332(17) 0.5760(10) 0.137(6) Uani 0.683(12) 1 d D U P B 1
H25A H 0.415211 1.202381 0.582407 0.205 Uiso 0.683(12) 1 calc R U P B 1
H25B H 0.421976 1.117347 0.540062 0.205 Uiso 0.683(12) 1 calc R U P B 1
H25C H 0.525526 1.135021 0.558917 0.205 Uiso 0.683(12) 1 calc R U P B 1
C26 C 0.8035(11) 0.9571(13) 0.7909(10) 0.066(3) Uani 0.683(12) 1 d D U P B 1
H26 H 0.813364 0.887176 0.782081 0.079 Uiso 0.683(12) 1 calc R U P B 1
C27 C 0.8770(15) 1.010(2) 0.7382(15) 0.087(5) Uani 0.683(12) 1 d D U P B 1
H27A H 0.854702 1.026709 0.687662 0.131 Uiso 0.683(12) 1 calc R U P B 1
H27B H 0.948051 0.960987 0.745000 0.131 Uiso 0.683(12) 1 calc R U P B 1
H27C H 0.874439 1.075433 0.748738 0.131 Uiso 0.683(12) 1 calc R U P B 1
C28 C 0.8335(15) 0.9336(14) 0.8733(11) 0.078(4) Uani 0.683(12) 1 d D U P B 1
H28A H 0.830082 0.999984 0.882790 0.117 Uiso 0.683(12) 1 calc R U P B 1
H28B H 0.904059 0.883889 0.882959 0.117 Uiso 0.683(12) 1 calc R U P B 1
H28C H 0.784974 0.902215 0.905202 0.117 Uiso 0.683(12) 1 calc R U P B 1
N4 N 0.6261(4) 0.7889(5) 0.9161(3) 0.0546(15) Uani 1 1 d . . . . .
N6 N 0.8495(4) 0.6041(5) 0.7940(3) 0.0528(15) Uani 1 1 d . . . . .
C1 C 0.7707(7) 0.7542(6) 0.6151(5) 0.065(2) Uani 1 1 d . . . . .
C2 C 0.7701(6) 0.8635(6) 0.5852(4) 0.0580(18) Uani 1 1 d D U . . .
C16 C 0.7242(6) 0.9404(6) 0.6247(5) 0.060(2) Uani 1 1 d . . . . .
H16 H 0.727005 1.010497 0.603411 0.072 Uiso 1 1 calc R U . . .
C29 C 0.6820(5) 0.7408(6) 0.8636(4) 0.0524(18) Uani 1 1 d . . . . .
C30 C 0.7742(5) 0.6629(6) 0.9013(4) 0.0527(18) Uani 1 1 d . . . . .
C31 C 0.7717(5) 0.6625(6) 0.9781(4) 0.0547(18) Uani 1 1 d . . . . .
C32 C 0.8385(7) 0.6058(8) 1.0393(5) 0.079(3) Uani 1 1 d . . . . .
H32 H 0.901278 0.552161 1.035462 0.094 Uiso 1 1 calc R U . . .
C33 C 0.8110(8) 0.6297(9) 1.1054(5) 0.092(3) Uani 1 1 d . . . . .
H33 H 0.855199 0.591390 1.146808 0.111 Uiso 1 1 calc R U . . .
C34 C 0.7180(7) 0.7104(9) 1.1115(5) 0.085(3) Uani 1 1 d . . . . .
H34 H 0.701529 0.725964 1.156823 0.102 Uiso 1 1 calc R U . . .
C35 C 0.6498(7) 0.7678(8) 1.0522(5) 0.074(2) Uani 1 1 d . . . . .
H35 H 0.587076 0.821039 1.056695 0.089 Uiso 1 1 calc R U . . .
C36 C 0.6780(6) 0.7434(6) 0.9856(4) 0.0574(19) Uani 1 1 d . . . . .
C37 C 0.5234(5) 0.8737(7) 0.9018(5) 0.065(2) Uani 1 1 d D U . . .
H37A H 0.513370 0.909562 0.848845 0.078 Uiso 0.473(18) 1 calc R U P C 1
H37B H 0.519775 0.927446 0.926933 0.078 Uiso 0.473(18) 1 calc R U P C 1
H37C H 0.510277 0.901196 0.848549 0.078 Uiso 0.527(18) 1 calc R U P C 2
H37D H 0.525986 0.933168 0.919129 0.078 Uiso 0.527(18) 1 calc R U P C 2
N5 N 0.3306(12) 0.8892(17) 0.9100(16) 0.073(3) Uani 0.473(18) 1 d D U P C 1
C38 C 0.4370(12) 0.8194(17) 0.9316(18) 0.072(4) Uani 0.473(18) 1 d D U P C 1
H38A H 0.451258 0.756339 0.913869 0.086 Uiso 0.473(18) 1 calc R U P C 1
H38B H 0.441606 0.794405 0.985559 0.086 Uiso 0.473(18) 1 calc R U P C 1
C39 C 0.2563(14) 0.8284(18) 0.9483(15) 0.087(4) Uani 0.473(18) 1 d D U P C 1
H39A H 0.255672 0.820195 1.001327 0.105 Uiso 0.473(18) 1 calc R U P C 1
H39B H 0.278906 0.756796 0.941110 0.105 Uiso 0.473(18) 1 calc R U P C 1
C40 C 0.1473(15) 0.8916(18) 0.9155(15) 0.091(4) Uani 0.473(18) 1 d D U P C 1
H40A H 0.149517 0.899320 0.862473 0.110 Uiso 0.473(18) 1 calc R U P C 1
H40B H 0.099290 0.850848 0.937797 0.110 Uiso 0.473(18) 1 calc R U P C 1
C41 C 0.1077(14) 0.9948(19) 0.9263(16) 0.092(4) Uani 0.473(18) 1 d D U P C 1
H41A H 0.084838 0.987353 0.977482 0.111 Uiso 0.473(18) 1 calc R U P C 1
H41B H 0.046225 1.037051 0.894336 0.111 Uiso 0.473(18) 1 calc R U P C 1
C42 C 0.1859(13) 1.0540(17) 0.9103(17) 0.092(4) Uani 0.473(18) 1 d D U P C 1
H42A H 0.163062 1.112532 0.933272 0.111 Uiso 0.473(18) 1 calc R U P C 1
H42B H 0.188334 1.085864 0.856942 0.111 Uiso 0.473(18) 1 calc R U P C 1
C43 C 0.2988(14) 0.9805(18) 0.9391(15) 0.086(3) Uani 0.473(18) 1 d D U P C 1
H43A H 0.348158 1.021500 0.923535 0.103 Uiso 0.473(18) 1 calc R U P C 1
H43B H 0.299323 0.955719 0.993111 0.103 Uiso 0.473(18) 1 calc R U P C 1
C44 C 0.8537(6) 0.5988(6) 0.8648(4) 0.0547(18) Uani 1 1 d . . . . .
H44 H 0.912916 0.549683 0.892438 0.066 Uiso 1 1 calc R U . . .
C45 C 0.9367(5) 0.5364(6) 0.7635(4) 0.0486(17) Uani 1 1 d . . . . .
C46 C 0.9422(6) 0.4293(6) 0.7716(4) 0.060(2) Uani 1 1 d . . . . .
C47 C 1.0279(8) 0.3669(7) 0.7379(5) 0.078(3) Uani 1 1 d . . . . .
H47 H 1.033556 0.295574 0.741950 0.094 Uiso 1 1 calc R U . . .
C48 C 1.1022(8) 0.4098(9) 0.6996(5) 0.080(3) Uani 1 1 d . . . . .
H48 H 1.158581 0.367452 0.678166 0.096 Uiso 1 1 calc R U . . .
C49 C 1.0947(7) 0.5141(8) 0.6925(5) 0.075(2) Uani 1 1 d . . . . .
H49 H 1.146361 0.541719 0.665830 0.090 Uiso 1 1 calc R U . . .
C50 C 1.0133(6) 0.5806(7) 0.7233(4) 0.0577(19) Uani 1 1 d . . . . .
C51 C 0.8625(9) 0.3796(7) 0.8165(6) 0.095(3) Uani 1 1 d D U . . .
H51A H 0.804783 0.437639 0.829244 0.114 Uiso 0.49(6) 1 calc R U P D 2
H51 H 0.795622 0.437860 0.815415 0.114 Uiso 0.51(6) 1 calc R U P D 1
C52 C 0.839(3) 0.289(3) 0.791(2) 0.113(7) Uani 0.51(6) 1 d D U P D 1
H52A H 0.823660 0.315061 0.738361 0.170 Uiso 0.51(6) 1 calc R U P D 1
H52B H 0.779944 0.271680 0.817618 0.170 Uiso 0.51(6) 1 calc R U P D 1
H52C H 0.900312 0.225377 0.800641 0.170 Uiso 0.51(6) 1 calc R U P D 1
C53 C 0.903(4) 0.328(3) 0.8991(13) 0.110(8) Uani 0.51(6) 1 d D U P D 1
H53A H 0.961531 0.263500 0.902680 0.165 Uiso 0.51(6) 1 calc R U P D 1
H53B H 0.846520 0.310074 0.930345 0.165 Uiso 0.51(6) 1 calc R U P D 1
H53C H 0.924149 0.378866 0.914928 0.165 Uiso 0.51(6) 1 calc R U P D 1
C54 C 1.0116(7) 0.6945(7) 0.7181(5) 0.075(2) Uani 1 1 d . . . . .
H54 H 0.937621 0.737526 0.721816 0.090 Uiso 1 1 calc R U . . .
C55 C 1.0538(9) 0.7512(9) 0.6458(6) 0.103(3) Uani 1 1 d . . . . .
H55A H 1.129395 0.720812 0.645332 0.155 Uiso 1 1 calc R U . . .
H55B H 1.034912 0.827133 0.641234 0.155 Uiso 1 1 calc R U . . .
H55C H 1.023823 0.741701 0.604758 0.155 Uiso 1 1 calc R U . . .
C56 C 1.0712(9) 0.6907(9) 0.7850(7) 0.108(4) Uani 1 1 d . . . . .
H56A H 1.033439 0.669551 0.829780 0.162 Uiso 1 1 calc R U . . .
H56B H 1.076819 0.761133 0.779370 0.162 Uiso 1 1 calc R U . . .
H56C H 1.140704 0.639124 0.787867 0.162 Uiso 1 1 calc R U . . .
Si1 Si 0.4490(5) 0.6803(7) 0.6950(5) 0.108(2) Uani 0.443(3) 1 d D U P E 1
C57 C 0.5833(13) 0.6231(15) 0.7342(13) 0.107(4) Uani 0.443(3) 1 d D U P E 1
H57A H 0.623194 0.571603 0.707816 0.128 Uiso 0.443(3) 1 calc R U P E 1
H57B H 0.577964 0.581426 0.785315 0.128 Uiso 0.443(3) 1 calc R U P E 1
C58 C 0.4488(18) 0.7834(17) 0.6022(10) 0.139(9) Uani 0.443(3) 1 d D U P E 1
H58A H 0.378627 0.813248 0.581330 0.208 Uiso 0.443(3) 1 d R U P E 1
H58B H 0.470907 0.840478 0.608880 0.208 Uiso 0.443(3) 1 d R U P E 1
H58C H 0.496517 0.749138 0.569190 0.208 Uiso 0.443(3) 1 d R U P E 1
C59 C 0.3538(19) 0.758(2) 0.7527(13) 0.147(8) Uani 0.443(3) 1 d D U P E 1
H59A H 0.341271 0.709073 0.798441 0.220 Uiso 0.443(3) 1 calc R U P E 1
H59B H 0.288307 0.797847 0.725796 0.220 Uiso 0.443(3) 1 calc R U P E 1
H59C H 0.382941 0.808126 0.763420 0.220 Uiso 0.443(3) 1 calc R U P E 1
C60 C 0.3987(17) 0.5749(17) 0.6829(15) 0.134(7) Uani 0.443(3) 1 d D U P E 1
H60A H 0.456593 0.517669 0.672148 0.200 Uiso 0.443(3) 1 calc R U P E 1
H60B H 0.348540 0.606151 0.642502 0.200 Uiso 0.443(3) 1 calc R U P E 1
H60C H 0.364937 0.546188 0.727882 0.200 Uiso 0.443(3) 1 calc R U P E 1
C3 C 0.8148(12) 0.881(2) 0.5113(7) 0.063(3) Uani 0.51(3) 1 d D U P A 1
C4 C 0.8288(19) 0.9715(19) 0.4564(11) 0.070(3) Uani 0.51(3) 1 d D U P A 1
H4 H 0.806042 1.039370 0.464514 0.084 Uiso 0.51(3) 1 calc R U P A 1
C5 C 0.877(2) 0.9583(19) 0.3898(11) 0.080(3) Uani 0.51(3) 1 d D U P A 1
H5 H 0.887749 1.017165 0.353272 0.096 Uiso 0.51(3) 1 calc R U P A 1
C6 C 0.909(2) 0.8553(18) 0.3782(12) 0.079(3) Uani 0.51(3) 1 d D U P A 1
H6 H 0.942184 0.846666 0.333800 0.094 Uiso 0.51(3) 1 calc R U P A 1
C7 C 0.8935(18) 0.7677(18) 0.4307(12) 0.071(3) Uani 0.51(3) 1 d D U P A 1
H7 H 0.913780 0.700644 0.421275 0.085 Uiso 0.51(3) 1 calc R U P A 1
C8 C 0.8465(14) 0.7789(18) 0.4988(9) 0.065(3) Uani 0.51(3) 1 d D U P A 1
Si1A Si 0.4813(8) 0.5815(11) 0.7673(7) 0.105(2) Uani 0.280(3) 1 d D U P E 2
C57A C 0.585(2) 0.634(3) 0.7108(18) 0.104(4) Uani 0.280(3) 1 d D U P E 2
H57C H 0.549814 0.678980 0.663740 0.125 Uiso 0.280(3) 1 calc R U P E 2
H57D H 0.635533 0.570664 0.700031 0.125 Uiso 0.280(3) 1 calc R U P E 2
C58A C 0.370(3) 0.698(3) 0.782(3) 0.126(7) Uani 0.280(3) 1 d D U P E 2
H58D H 0.379200 0.708620 0.828794 0.189 Uiso 0.280(3) 1 calc R U P E 2
H58E H 0.304321 0.683608 0.781921 0.189 Uiso 0.280(3) 1 calc R U P E 2
H58F H 0.368696 0.762475 0.742465 0.189 Uiso 0.280(3) 1 calc R U P E 2
C59A C 0.517(3) 0.493(3) 0.8646(14) 0.129(7) Uani 0.280(3) 1 d D U P E 2
H59D H 0.572279 0.427524 0.863407 0.193 Uiso 0.280(3) 1 calc R U P E 2
H59E H 0.456377 0.476202 0.888798 0.193 Uiso 0.280(3) 1 calc R U P E 2
H59F H 0.542117 0.530731 0.891518 0.193 Uiso 0.280(3) 1 calc R U P E 2
C60A C 0.426(3) 0.503(3) 0.724(2) 0.111(8) Uani 0.280(3) 1 d D U P E 2
H60D H 0.450714 0.511257 0.673496 0.166 Uiso 0.280(3) 1 calc R U P E 2
H60E H 0.350558 0.530327 0.723977 0.166 Uiso 0.280(3) 1 calc R U P E 2
H60F H 0.449815 0.428056 0.751700 0.166 Uiso 0.280(3) 1 calc R U P E 2
N2A N 0.7381(13) 0.4712(13) 0.5581(12) 0.093(2) Uani 0.667(11) 1 d D U P A 2
C9A C 0.8359(8) 0.5895(7) 0.5706(5) 0.0781(19) Uani 0.667(11) 1 d D U P A 2
H9AA H 0.837324 0.549787 0.622966 0.094 Uiso 0.667(11) 1 calc R U P A 2
H9AB H 0.903028 0.557948 0.549150 0.094 Uiso 0.667(11) 1 calc R U P A 2
C10A C 0.7473(14) 0.5801(12) 0.5318(13) 0.089(3) Uani 0.667(11) 1 d D U P A 2
H10C H 0.681268 0.631944 0.540366 0.106 Uiso 0.667(11) 1 calc R U P A 2
H10D H 0.759920 0.597877 0.478563 0.106 Uiso 0.667(11) 1 calc R U P A 2
C11A C 0.6325(13) 0.4738(12) 0.5424(13) 0.112(3) Uani 0.667(11) 1 d D U P A 2
H11C H 0.623046 0.491004 0.489058 0.134 Uiso 0.667(11) 1 calc R U P A 2
H11D H 0.580116 0.529832 0.559753 0.134 Uiso 0.667(11) 1 calc R U P A 2
C12A C 0.6163(14) 0.3616(13) 0.5819(14) 0.124(4) Uani 0.667(11) 1 d D U P A 2
H12C H 0.546983 0.361977 0.570144 0.149 Uiso 0.667(11) 1 calc R U P A 2
H12D H 0.622772 0.344422 0.635532 0.149 Uiso 0.667(11) 1 calc R U P A 2
C13A C 0.7064(16) 0.2766(14) 0.5510(13) 0.120(4) Uani 0.667(11) 1 d D U P A 2
H13C H 0.704586 0.204191 0.577547 0.144 Uiso 0.667(11) 1 calc R U P A 2
H13D H 0.692235 0.289237 0.498832 0.144 Uiso 0.667(11) 1 calc R U P A 2
C14A C 0.8112(14) 0.2819(12) 0.5584(12) 0.114(4) Uani 0.667(11) 1 d D U P A 2
H14C H 0.860904 0.236140 0.531706 0.136 Uiso 0.667(11) 1 calc R U P A 2
H14D H 0.831815 0.253427 0.610563 0.136 Uiso 0.667(11) 1 calc R U P A 2
C15A C 0.8179(15) 0.3971(11) 0.5286(11) 0.106(3) Uani 0.667(11) 1 d D U P A 2
H15C H 0.886603 0.397190 0.541255 0.127 Uiso 0.667(11) 1 calc R U P A 2
H15D H 0.811371 0.420353 0.474743 0.127 Uiso 0.667(11) 1 calc R U P A 2
N5A N 0.3312(11) 0.8979(15) 0.9018(15) 0.073(3) Uani 0.527(18) 1 d D U P C 2
C38A C 0.4300(11) 0.8340(16) 0.9405(15) 0.071(3) Uani 0.527(18) 1 d D U P C 2
H38C H 0.444577 0.758760 0.942281 0.085 Uiso 0.527(18) 1 calc R U P C 2
H38D H 0.424198 0.838244 0.991340 0.085 Uiso 0.527(18) 1 calc R U P C 2
C39A C 0.2485(13) 0.8461(16) 0.9194(14) 0.087(3) Uani 0.527(18) 1 d D U P C 2
H39C H 0.236324 0.829189 0.972655 0.105 Uiso 0.527(18) 1 calc R U P C 2
H39D H 0.273226 0.778327 0.906607 0.105 Uiso 0.527(18) 1 calc R U P C 2
C40A C 0.1455(14) 0.9142(17) 0.8796(14) 0.093(4) Uani 0.527(18) 1 d D U P C 2
H40C H 0.154724 0.919376 0.827038 0.111 Uiso 0.527(18) 1 calc R U P C 2
H40D H 0.093096 0.877619 0.898236 0.111 Uiso 0.527(18) 1 calc R U P C 2
C41A C 0.1062(13) 1.0196(17) 0.8873(15) 0.093(4) Uani 0.527(18) 1 d D U P C 2
H41C H 0.090234 1.016629 0.939046 0.111 Uiso 0.527(18) 1 calc R U P C 2
H41D H 0.041967 1.060265 0.858007 0.111 Uiso 0.527(18) 1 calc R U P C 2
C42A C 0.1894(13) 1.0724(15) 0.8606(15) 0.093(4) Uani 0.527(18) 1 d D U P C 2
H42C H 0.165208 1.144725 0.866544 0.112 Uiso 0.527(18) 1 calc R U P C 2
H42D H 0.201136 1.079105 0.807978 0.112 Uiso 0.527(18) 1 calc R U P C 2
C43A C 0.2948(13) 1.0071(15) 0.9037(14) 0.082(3) Uani 0.527(18) 1 d D U P C 2
H43C H 0.348095 1.041364 0.882264 0.099 Uiso 0.527(18) 1 calc R U P C 2
H43D H 0.285171 1.008592 0.955100 0.099 Uiso 0.527(18) 1 calc R U P C 2
C3A C 0.8299(12) 0.871(2) 0.5169(8) 0.064(3) Uani 0.49(3) 1 d D U P A 2
C4A C 0.8630(19) 0.9540(19) 0.4672(11) 0.070(3) Uani 0.49(3) 1 d D U P A 2
H4A H 0.848041 1.021568 0.474952 0.084 Uiso 0.49(3) 1 calc R U P A 2
C5A C 0.920(2) 0.930(2) 0.4054(12) 0.080(3) Uani 0.49(3) 1 d D U P A 2
H5A H 0.938996 0.984605 0.369916 0.096 Uiso 0.49(3) 1 calc R U P A 2
C6A C 0.949(2) 0.827(2) 0.3944(13) 0.080(3) Uani 0.49(3) 1 d D U P A 2
H6A H 0.987912 0.814722 0.352873 0.095 Uiso 0.49(3) 1 calc R U P A 2
C7A C 0.9198(19) 0.7452(19) 0.4437(13) 0.074(3) Uani 0.49(3) 1 d D U P A 2
H7A H 0.938930 0.676329 0.437422 0.088 Uiso 0.49(3) 1 calc R U P A 2
C8A C 0.8601(14) 0.7703(19) 0.5040(9) 0.065(3) Uani 0.49(3) 1 d D U P A 2
C17A C 0.6375(18) 1.0047(18) 0.7258(14) 0.071(3) Uani 0.317(12) 1 d D U P B 2
C18A C 0.5328(18) 1.0755(18) 0.7134(14) 0.088(3) Uani 0.317(12) 1 d D U P B 2
C19A C 0.502(2) 1.155(2) 0.7541(18) 0.089(4) Uani 0.317(12) 1 d D U P B 2
H19A H 0.433689 1.203867 0.747260 0.107 Uiso 0.317(12) 1 calc R U P B 2
C20A C 0.570(2) 1.160(3) 0.8031(19) 0.088(4) Uani 0.317(12) 1 d D U P B 2
H20A H 0.546826 1.212058 0.828512 0.105 Uiso 0.317(12) 1 calc R U P B 2
C21A C 0.667(2) 1.091(2) 0.8141(18) 0.078(4) Uani 0.317(12) 1 d D U P B 2
H21A H 0.711784 1.095482 0.847301 0.093 Uiso 0.317(12) 1 calc R U P B 2
C22A C 0.705(2) 1.011(2) 0.7768(14) 0.068(3) Uani 0.317(12) 1 d D U P B 2
C23A C 0.455(2) 1.073(2) 0.6601(19) 0.106(4) Uani 0.317(12) 1 d D U P B 2
H23A H 0.482299 1.091988 0.609527 0.127 Uiso 0.317(12) 1 calc R U P B 2
C24A C 0.437(3) 0.950(3) 0.677(2) 0.134(8) Uani 0.317(12) 1 d D U P B 2
H24D H 0.389977 0.940016 0.718100 0.202 Uiso 0.317(12) 1 d R U P B 2
H24E H 0.408347 0.946016 0.633680 0.202 Uiso 0.317(12) 1 d R U P B 2
H24F H 0.504557 0.894616 0.689360 0.202 Uiso 0.317(12) 1 d R U P B 2
C25A C 0.349(2) 1.150(3) 0.662(2) 0.135(8) Uani 0.317(12) 1 d D U P B 2
H25D H 0.317786 1.129494 0.709713 0.203 Uiso 0.317(12) 1 calc R U P B 2
H25E H 0.304862 1.149650 0.624067 0.203 Uiso 0.317(12) 1 calc R U P B 2
H25F H 0.353527 1.221626 0.652303 0.203 Uiso 0.317(12) 1 calc R U P B 2
C26A C 0.817(2) 0.935(3) 0.792(2) 0.066(4) Uani 0.317(12) 1 d D U P B 2
H26A H 0.822426 0.872190 0.775600 0.079 Uiso 0.317(12) 1 calc R U P B 2
C27A C 0.897(3) 0.987(5) 0.746(3) 0.079(7) Uani 0.317(12) 1 d D U P B 2
H27D H 0.899831 0.980234 0.696935 0.119 Uiso 0.317(12) 1 calc R U P B 2
H27E H 0.965282 0.951857 0.769500 0.119 Uiso 0.317(12) 1 calc R U P B 2
H27F H 0.874731 1.062812 0.743924 0.119 Uiso 0.317(12) 1 calc R U P B 2
C28A C 0.851(3) 0.893(3) 0.875(2) 0.068(6) Uani 0.317(12) 1 d D U P B 2
H28D H 0.869800 0.946720 0.889283 0.102 Uiso 0.317(12) 1 calc R U P B 2
H28E H 0.911040 0.827904 0.883086 0.102 Uiso 0.317(12) 1 calc R U P B 2
H28F H 0.793496 0.876422 0.905553 0.102 Uiso 0.317(12) 1 calc R U P B 2
C52A C 0.815(3) 0.331(3) 0.7660(19) 0.106(7) Uani 0.49(6) 1 d D U P D 2
H52D H 0.794176 0.384295 0.718598 0.160 Uiso 0.49(6) 1 calc R U P D 2
H52E H 0.754654 0.312570 0.789853 0.160 Uiso 0.49(6) 1 calc R U P D 2
H52F H 0.867721 0.267636 0.758703 0.160 Uiso 0.49(6) 1 calc R U P D 2
C53A C 0.907(4) 0.291(3) 0.8901(17) 0.115(8) Uani 0.49(6) 1 d D U P D 2
H53D H 0.961465 0.231155 0.878866 0.173 Uiso 0.49(6) 1 calc R U P D 2
H53E H 0.851523 0.265985 0.916826 0.173 Uiso 0.49(6) 1 calc R U P D 2
H53F H 0.936971 0.320577 0.920166 0.173 Uiso 0.49(6) 1 calc R U P D 2
Si1B Si 0.5482(10) 0.5016(12) 0.8510(8) 0.119(3) Uani 0.277(3) 1 d D U P E 3
C57B C 0.605(3) 0.592(3) 0.7755(17) 0.110(4) Uani 0.277(3) 1 d D U P E 3
H57E H 0.545130 0.625174 0.741142 0.132 Uiso 0.277(3) 1 calc R U P E 3
H57F H 0.653615 0.538289 0.754441 0.132 Uiso 0.277(3) 1 calc R U P E 3
C58B C 0.4047(16) 0.572(3) 0.863(2) 0.128(7) Uani 0.277(3) 1 d D U P E 3
H58G H 0.367329 0.593751 0.817095 0.191 Uiso 0.277(3) 1 d R U P E 3
H58H H 0.375999 0.522971 0.900455 0.191 Uiso 0.277(3) 1 d R U P E 3
H58I H 0.397149 0.634821 0.879175 0.191 Uiso 0.277(3) 1 d R U P E 3
C59B C 0.598(3) 0.476(3) 0.9479(13) 0.119(9) Uani 0.277(3) 1 d D U P E 3
H59G H 0.539823 0.481548 0.981745 0.179 Uiso 0.277(3) 1 calc R U P E 3
H59H H 0.631347 0.529044 0.947481 0.179 Uiso 0.277(3) 1 calc R U P E 3
H59I H 0.648594 0.404869 0.963611 0.179 Uiso 0.277(3) 1 calc R U P E 3
C60B C 0.562(3) 0.365(2) 0.844(2) 0.142(10) Uani 0.277(3) 1 d D U P E 3
H60G H 0.552727 0.369417 0.792720 0.214 Uiso 0.277(3) 1 calc R U P E 3
H60H H 0.509982 0.337879 0.873918 0.214 Uiso 0.277(3) 1 calc R U P E 3
H60I H 0.631644 0.316756 0.860572 0.214 Uiso 0.277(3) 1 calc R U P E 3


_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 N3 2.444(6) . ?
Yb1 N6 2.382(6) . ?
Yb1 C1 2.429(9) . ?
Yb1 C29 2.440(8) . ?
Yb1 C57 2.318(13) . ?
Yb1 C57A 2.337(16) . ?
Yb1 H24F 2.7296 . ?
Yb1 C57B 2.368(16) . ?
N1 C9 1.465(10) . ?
N1 C1 1.370(10) . ?
N1 C8 1.428(14) . ?
N1 C9A 1.465(10) . ?
N1 C8A 1.389(14) . ?
N2 C10 1.460(17) . ?
N2 C11 1.46(2) . ?
N2 C15 1.42(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.512(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.57(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.59(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.45(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.53(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N3 C17 1.439(12) . ?
N3 C16 1.305(10) . ?
N3 C17A 1.457(16) . ?
C17 C18 1.398(14) . ?
C17 C22 1.403(13) . ?
C18 C19 1.416(16) . ?
C18 C23 1.539(18) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(18) . ?
C20 H20 0.9300 . ?
C20 C21 1.337(16) . ?
C21 H21 0.9300 . ?
C21 C22 1.404(14) . ?
C22 C26 1.506(14) . ?
C23 H23 0.9800 . ?
C23 C24 1.69(2) . ?
C23 C25 1.47(2) . ?
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 H26 0.9800 . ?
C26 C27 1.525(14) . ?
C26 C28 1.549(15) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N4 C29 1.378(9) . ?
N4 C36 1.405(9) . ?
N4 C37 1.462(9) . ?
N6 C44 1.318(9) . ?
N6 C45 1.427(9) . ?
C1 C2 1.424(11) . ?
C2 C16 1.411(10) . ?
C2 C3 1.448(14) . ?
C2 C3A 1.446(15) . ?
C16 H16 0.9300 . ?
C29 C30 1.415(10) . ?
C30 C31 1.440(10) . ?
C30 C44 1.411(10) . ?
C31 C32 1.387(11) . ?
C31 C36 1.402(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.369(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(13) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 C38 1.546(15) . ?
C37 C38A 1.557(15) . ?
N5 C38 1.444(14) . ?
N5 C39 1.498(17) . ?
N5 C43 1.432(18) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.507(18) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.402(19) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.478(19) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.552(19) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44 0.9300 . ?
C45 C46 1.399(10) . ?
C45 C50 1.405(10) . ?
C46 C47 1.413(11) . ?
C46 C51 1.508(12) . ?
C47 H47 0.9300 . ?
C47 C48 1.359(13) . ?
C48 H48 0.9300 . ?
C48 C49 1.357(13) . ?
C49 H49 0.9300 . ?
C49 C50 1.379(11) . ?
C50 C54 1.518(12) . ?
C51 H51A 0.9800 . ?
C51 H51 0.9800 . ?
C51 C52 1.577(18) . ?
C51 C53 1.564(19) . ?
C51 C52A 1.580(19) . ?
C51 C53A 1.554(19) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54 0.9800 . ?
C54 C55 1.511(13) . ?
C54 C56 1.529(13) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
Si1 C57 1.833(15) . ?
Si1 C58 1.884(14) . ?
Si1 C59 1.868(15) . ?
Si1 C60 1.849(15) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9599 . ?
C58 H58B 0.9601 . ?
C58 H58C 0.9599 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C3 C4 1.405(15) . ?
C3 C8 1.400(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(17) . ?
C5 H5 0.9300 . ?
C5 C6 1.405(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(15) . ?
Si1A C57A 1.863(16) . ?
Si1A C58A 1.861(16) . ?
Si1A C59A 1.868(16) . ?
Si1A C60A 1.867(16) . ?
C57A H57C 0.9700 . ?
C57A H57D 0.9700 . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
N2A C10A 1.460(13) . ?
N2A C11A 1.455(19) . ?
N2A C15A 1.412(18) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.505(15) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.56(2) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.58(2) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.45(2) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.531(18) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
N5A C38A 1.441(15) . ?
N5A C39A 1.461(15) . ?
N5A C43A 1.416(15) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C39A C40A 1.501(17) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.406(18) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C41A C42A 1.487(18) . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C42A C43A 1.546(18) . ?
C43A H43C 0.9700 . ?
C43A H43D 0.9700 . ?
C3A C4A 1.400(15) . ?
C3A C8A 1.392(15) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.392(17) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.400(18) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.360(17) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.391(15) . ?
C17A C18A 1.410(17) . ?
C17A C22A 1.414(17) . ?
C18A C19A 1.44(2) . ?
C18A C23A 1.52(2) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.38(2) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.33(2) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.405(18) . ?
C22A C26A 1.508(18) . ?
C23A H23A 0.9800 . ?
C23A C24A 1.70(3) . ?
C23A C25A 1.47(3) . ?
C24A H24D 0.9598 . ?
C24A H24E 0.9601 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26A 0.9800 . ?
C26A C27A 1.523(18) . ?
C26A C28A 1.555(19) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?
Si1B C57B 1.865(15) . ?
Si1B C58B 1.874(16) . ?
Si1B C59B 1.892(16) . ?
Si1B C60B 1.855(16) . ?
C57B H57E 0.9700 . ?
C57B H57F 0.9700 . ?
C58B H58G 0.9602 . ?
C58B H58H 0.9599 . ?
C58B H58I 0.9600 . ?
C59B H59G 0.9600 . ?
C59B H59H 0.9600 . ?
C59B H59I 0.9600 . ?
C60B H60G 0.9600 . ?
C60B H60H 0.9600 . ?
C60B H60I 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
N3 Yb1 H24F 56.3 . . ?
N6 Yb1 N3 116.9(2) . . ?
N6 Yb1 C1 90.8(2) . . ?
N6 Yb1 C29 74.0(2) . . ?
N6 Yb1 H24F 168.5 . . ?
C1 Yb1 N3 72.5(2) . . ?
C1 Yb1 C29 148.5(3) . . ?
C1 Yb1 H24F 95.2 . . ?
C29 Yb1 N3 89.8(2) . . ?
C29 Yb1 H24F 96.0 . . ?
C57 Yb1 N3 137.7(5) . . ?
C57 Yb1 N6 105.2(5) . . ?
C57 Yb1 C1 104.0(6) . . ?
C57 Yb1 C29 106.5(6) . . ?
C57A Yb1 N3 131.6(11) . . ?
C57A Yb1 N6 109.4(11) . . ?
C57A Yb1 C1 94.3(6) . . ?
C57A Yb1 C29 116.5(7) . . ?
C57A Yb1 H24F 79.9 . . ?
C57B Yb1 N3 151.0(10) . . ?
C57B Yb1 N6 90.8(10) . . ?
C57B Yb1 C1 118.0(8) . . ?
C57B Yb1 C29 90.1(8) . . ?
C1 N1 C9 123.1(7) . . ?
C1 N1 C8 111.0(12) . . ?
C1 N1 C9A 123.1(7) . . ?
C1 N1 C8A 113.1(13) . . ?
C8 N1 C9 125.6(13) . . ?
C8A N1 C9A 123.8(13) . . ?
C11 N2 C10 111(2) . . ?
C15 N2 C10 114(3) . . ?
C15 N2 C11 109(2) . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
N1 C9 C10 111.3(12) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
N2 C10 C9 114.9(19) . . ?
N2 C10 H10A 108.5 . . ?
N2 C10 H10B 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N2 C11 H11A 109.6 . . ?
N2 C11 H11B 109.6 . . ?
N2 C11 C12 110(2) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12A 111.4 . . ?
C11 C12 H12B 111.4 . . ?
C11 C12 C13 102(2) . . ?
H12A C12 H12B 109.2 . . ?
C13 C12 H12A 111.4 . . ?
C13 C12 H12B 111.4 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 C12 110(2) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C13 C14 C15 110(2) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
N2 C15 C14 116(2) . . ?
N2 C15 H15A 108.3 . . ?
N2 C15 H15B 108.3 . . ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C17 N3 Yb1 130.1(6) . . ?
C16 N3 Yb1 112.0(5) . . ?
C16 N3 C17 117.9(7) . . ?
C16 N3 C17A 119.1(13) . . ?
C17A N3 Yb1 128.6(12) . . ?
C18 C17 N3 117.7(11) . . ?
C18 C17 C22 121.6(10) . . ?
C22 C17 N3 120.7(10) . . ?
C17 C18 C19 118.4(12) . . ?
C17 C18 C23 120.7(12) . . ?
C19 C18 C23 121.0(12) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(12) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(13) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 118.8 . . ?
C20 C21 C22 122.4(13) . . ?
C22 C21 H21 118.8 . . ?
C17 C22 C21 116.9(11) . . ?
C17 C22 C26 120.7(10) . . ?
C21 C22 C26 122.2(11) . . ?
C18 C23 H23 111.2 . . ?
C18 C23 C24 105.2(13) . . ?
C24 C23 H23 111.2 . . ?
C25 C23 C18 107.9(15) . . ?
C25 C23 H23 111.2 . . ?
C25 C23 C24 109.8(14) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.3 . . ?
C22 C26 C27 110.2(11) . . ?
C22 C26 C28 113.2(10) . . ?
C27 C26 H26 107.3 . . ?
C27 C26 C28 111.2(12) . . ?
C28 C26 H26 107.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 N4 C36 111.7(6) . . ?
C29 N4 C37 124.1(6) . . ?
C36 N4 C37 124.2(6) . . ?
C44 N6 Yb1 111.8(4) . . ?
C44 N6 C45 118.5(6) . . ?
C45 N6 Yb1 129.7(4) . . ?
N1 C1 Yb1 144.7(6) . . ?
N1 C1 C2 105.0(7) . . ?
C2 C1 Yb1 110.2(5) . . ?
C1 C2 C3 110.8(12) . . ?
C1 C2 C3A 107.9(13) . . ?
C16 C2 C1 120.9(7) . . ?
C16 C2 C3 128.2(12) . . ?
C16 C2 C3A 131.0(13) . . ?
Yb1 C16 H16 163.3 . . ?
N3 C16 Yb1 45.6(4) . . ?
N3 C16 C2 124.3(7) . . ?
N3 C16 H16 117.9 . . ?
C2 C16 Yb1 78.8(4) . . ?
C2 C16 H16 117.9 . . ?
N4 C29 Yb1 147.0(5) . . ?
N4 C29 C30 105.1(6) . . ?
C30 C29 Yb1 107.9(5) . . ?
C29 C30 Yb1 47.0(4) . . ?
C29 C30 C31 110.0(6) . . ?
C31 C30 Yb1 156.9(5) . . ?
C44 C30 Yb1 75.0(4) . . ?
C44 C30 C29 121.9(7) . . ?
C44 C30 C31 128.1(6) . . ?
C32 C31 C30 135.4(7) . . ?
C32 C31 C36 118.9(7) . . ?
C36 C31 C30 105.6(6) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.3(8) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(8) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.5(8) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 121.3 . . ?
C34 C35 C36 117.4(8) . . ?
C36 C35 H35 121.3 . . ?
C31 C36 N4 107.6(6) . . ?
C35 C36 N4 130.3(7) . . ?
C35 C36 C31 122.0(7) . . ?
N4 C37 H37A 110.2 . . ?
N4 C37 H37B 110.2 . . ?
N4 C37 H37C 108.9 . . ?
N4 C37 H37D 108.9 . . ?
N4 C37 C38 107.7(9) . . ?
N4 C37 C38A 113.3(9) . . ?
H37A C37 H37B 108.5 . . ?
H37C C37 H37D 107.7 . . ?
C38 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
C38A C37 H37C 108.9 . . ?
C38A C37 H37D 108.9 . . ?
C38 N5 C39 107.8(14) . . ?
C43 N5 C38 112.9(18) . . ?
C43 N5 C39 101.9(17) . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
N5 C38 C37 114.3(14) . . ?
N5 C38 H38A 108.7 . . ?
N5 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
N5 C39 H39A 110.1 . . ?
N5 C39 H39B 110.1 . . ?
N5 C39 C40 108.2(14) . . ?
H39A C39 H39B 108.4 . . ?
C40 C39 H39A 110.1 . . ?
C40 C39 H39B 110.1 . . ?
C39 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 C39 113.3(17) . . ?
C41 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C40 C41 C42 113.1(15) . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C41 C42 C43 113.0(16) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
N5 C43 C42 109.6(15) . . ?
N5 C43 H43A 109.7 . . ?
N5 C43 H43B 109.7 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
Yb1 C44 H44 162.9 . . ?
N6 C44 Yb1 45.1(3) . . ?
N6 C44 C30 124.2(7) . . ?
N6 C44 H44 117.9 . . ?
C30 C44 Yb1 79.1(4) . . ?
C30 C44 H44 117.9 . . ?
C46 C45 N6 119.7(7) . . ?
C46 C45 C50 121.4(7) . . ?
C50 C45 N6 118.8(6) . . ?
C45 C46 C47 117.5(8) . . ?
C45 C46 C51 122.0(7) . . ?
C47 C46 C51 120.5(8) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.9(8) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.4(8) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 118.8 . . ?
C48 C49 C50 122.4(9) . . ?
C50 C49 H49 118.8 . . ?
C45 C50 C54 121.7(7) . . ?
C49 C50 C45 117.4(8) . . ?
C49 C50 C54 120.7(8) . . ?
C46 C51 H51A 108.0 . . ?
C46 C51 H51 108.1 . . ?
C46 C51 C52 116.5(16) . . ?
C46 C51 C53 108.4(19) . . ?
C46 C51 C52A 108.4(15) . . ?
C46 C51 C53A 114(2) . . ?
C52 C51 H51 108.1 . . ?
C53 C51 H51 108.1 . . ?
C53 C51 C52 107.4(14) . . ?
C52A C51 H51A 108.0 . . ?
C53A C51 H51A 108.0 . . ?
C53A C51 C52A 110.0(15) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 107.4 . . ?
C50 C54 C56 109.1(8) . . ?
C55 C54 C50 114.2(8) . . ?
C55 C54 H54 107.4 . . ?
C55 C54 C56 111.2(8) . . ?
C56 C54 H54 107.4 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 Si1 C58 109.0(7) . . ?
C57 Si1 C59 112.3(8) . . ?
C57 Si1 C60 112.0(8) . . ?
C59 Si1 C58 104.5(8) . . ?
C60 Si1 C58 109.5(8) . . ?
C60 Si1 C59 109.1(8) . . ?
Yb1 C57 H57A 106.6 . . ?
Yb1 C57 H57B 106.6 . . ?
Si1 C57 Yb1 122.9(9) . . ?
Si1 C57 H57A 106.6 . . ?
Si1 C57 H57B 106.6 . . ?
H57A C57 H57B 106.6 . . ?
Si1 C58 H58A 109.3 . . ?
Si1 C58 H58B 109.6 . . ?
Si1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si1 C60 H60A 109.5 . . ?
Si1 C60 H60B 109.5 . . ?
Si1 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C4 C3 C2 134.7(18) . . ?
C8 C3 C2 104.6(17) . . ?
C8 C3 C4 120.8(12) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(14) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(15) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(15) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.9(14) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 N1 108.5(17) . . ?
C3 C8 C7 119.1(12) . . ?
C7 C8 N1 132.4(18) . . ?
C57A Si1A C59A 117.6(16) . . ?
C57A Si1A C60A 114.1(13) . . ?
C58A Si1A C57A 108.9(15) . . ?
C58A Si1A C59A 102.5(16) . . ?
C58A Si1A C60A 108.0(15) . . ?
C60A Si1A C59A 104.9(16) . . ?
Yb1 C57A H57C 104.6 . . ?
Yb1 C57A H57D 104.6 . . ?
Si1A C57A Yb1 130.5(13) . . ?
Si1A C57A H57C 104.6 . . ?
Si1A C57A H57D 104.6 . . ?
H57C C57A H57D 105.7 . . ?
Si1A C58A H58D 109.5 . . ?
Si1A C58A H58E 109.5 . . ?
Si1A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
Si1A C59A H59D 109.5 . . ?
Si1A C59A H59E 109.5 . . ?
Si1A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
Si1A C60A H60D 109.5 . . ?
Si1A C60A H60E 109.5 . . ?
Si1A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C11A N2A C10A 110.2(14) . . ?
C15A N2A C10A 111.8(13) . . ?
C15A N2A C11A 112.2(14) . . ?
N1 C9A H9AA 109.6 . . ?
N1 C9A H9AB 109.6 . . ?
N1 C9A C10A 110.2(9) . . ?
H9AA C9A H9AB 108.1 . . ?
C10A C9A H9AA 109.6 . . ?
C10A C9A H9AB 109.6 . . ?
N2A C10A C9A 111.7(12) . . ?
N2A C10A H10C 109.3 . . ?
N2A C10A H10D 109.3 . . ?
C9A C10A H10C 109.3 . . ?
C9A C10A H10D 109.3 . . ?
H10C C10A H10D 107.9 . . ?
N2A C11A H11C 109.6 . . ?
N2A C11A H11D 109.6 . . ?
N2A C11A C12A 110.3(14) . . ?
H11C C11A H11D 108.1 . . ?
C12A C11A H11C 109.6 . . ?
C12A C11A H11D 109.6 . . ?
C11A C12A H12C 110.7 . . ?
C11A C12A H12D 110.7 . . ?
C11A C12A C13A 105.4(15) . . ?
H12C C12A H12D 108.8 . . ?
C13A C12A H12C 110.7 . . ?
C13A C12A H12D 110.7 . . ?
C12A C13A H13C 108.9 . . ?
C12A C13A H13D 108.9 . . ?
H13C C13A H13D 107.7 . . ?
C14A C13A C12A 113.3(15) . . ?
C14A C13A H13C 108.9 . . ?
C14A C13A H13D 108.9 . . ?
C13A C14A H14C 109.0 . . ?
C13A C14A H14D 109.0 . . ?
C13A C14A C15A 113.0(15) . . ?
H14C C14A H14D 107.8 . . ?
C15A C14A H14C 109.0 . . ?
C15A C14A H14D 109.0 . . ?
N2A C15A C14A 112.0(14) . . ?
N2A C15A H15C 109.2 . . ?
N2A C15A H15D 109.2 . . ?
C14A C15A H15C 109.2 . . ?
C14A C15A H15D 109.2 . . ?
H15C C15A H15D 107.9 . . ?
C38A N5A C39A 114.4(14) . . ?
C43A N5A C38A 114.5(15) . . ?
C43A N5A C39A 112.8(13) . . ?
C37 C38A H38C 109.3 . . ?
C37 C38A H38D 109.3 . . ?
N5A C38A C37 111.7(14) . . ?
N5A C38A H38C 109.3 . . ?
N5A C38A H38D 109.3 . . ?
H38C C38A H38D 107.9 . . ?
N5A C39A H39C 108.8 . . ?
N5A C39A H39D 108.8 . . ?
N5A C39A C40A 113.9(14) . . ?
H39C C39A H39D 107.7 . . ?
C40A C39A H39C 108.8 . . ?
C40A C39A H39D 108.8 . . ?
C39A C40A H40C 108.6 . . ?
C39A C40A H40D 108.6 . . ?
H40C C40A H40D 107.6 . . ?
C41A C40A C39A 114.5(16) . . ?
C41A C40A H40C 108.6 . . ?
C41A C40A H40D 108.6 . . ?
C40A C41A H41C 110.2 . . ?
C40A C41A H41D 110.2 . . ?
C40A C41A C42A 107.4(14) . . ?
H41C C41A H41D 108.5 . . ?
C42A C41A H41C 110.2 . . ?
C42A C41A H41D 110.2 . . ?
C41A C42A H42C 109.3 . . ?
C41A C42A H42D 109.3 . . ?
C41A C42A C43A 111.8(15) . . ?
H42C C42A H42D 107.9 . . ?
C43A C42A H42C 109.3 . . ?
C43A C42A H42D 109.3 . . ?
N5A C43A C42A 112.4(14) . . ?
N5A C43A H43C 109.1 . . ?
N5A C43A H43D 109.1 . . ?
C42A C43A H43C 109.1 . . ?
C42A C43A H43D 109.1 . . ?
H43C C43A H43D 107.9 . . ?
C4A C3A C2 134.0(18) . . ?
C8A C3A C2 107.4(18) . . ?
C8A C3A C4A 118.6(12) . . ?
C3A C4A H4A 121.7 . . ?
C5A C4A C3A 116.7(14) . . ?
C5A C4A H4A 121.7 . . ?
C4A C5A H5A 118.6 . . ?
C4A C5A C6A 122.9(15) . . ?
C6A C5A H5A 118.6 . . ?
C5A C6A H6A 119.6 . . ?
C7A C6A C5A 120.8(15) . . ?
C7A C6A H6A 119.6 . . ?
C6A C7A H7A 121.9 . . ?
C6A C7A C8A 116.2(14) . . ?
C8A C7A H7A 121.9 . . ?
N1 C8A C3A 106.4(18) . . ?
N1 C8A C7A 129.0(19) . . ?
C7A C8A C3A 124.6(13) . . ?
C18A C17A N3 121.0(17) . . ?
C18A C17A C22A 121.4(15) . . ?
C22A C17A N3 117.5(15) . . ?
C17A C18A C19A 115.7(17) . . ?
C17A C18A C23A 124.2(18) . . ?
C19A C18A C23A 120.1(18) . . ?
C18A C19A H19A 118.9 . . ?
C20A C19A C18A 122(2) . . ?
C20A C19A H19A 118.9 . . ?
C19A C20A H20A 119.8 . . ?
C21A C20A C19A 120(2) . . ?
C21A C20A H20A 119.8 . . ?
C20A C21A H21A 119.1 . . ?
C20A C21A C22A 122(2) . . ?
C22A C21A H21A 119.1 . . ?
C17A C22A C26A 122.7(17) . . ?
C21A C22A C17A 118.6(17) . . ?
C21A C22A C26A 118.7(18) . . ?
C18A C23A H23A 108.0 . . ?
C18A C23A C24A 113.8(19) . . ?
C24A C23A H23A 108.0 . . ?
C25A C23A C18A 113(2) . . ?
C25A C23A H23A 108.0 . . ?
C25A C23A C24A 106(2) . . ?
C23A C24A H24D 109.7 . . ?
C23A C24A H24E 109.8 . . ?
C23A C24A H24F 109.0 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C22A C26A H26A 107.0 . . ?
C22A C26A C27A 111.6(18) . . ?
C22A C26A C28A 114.6(19) . . ?
C27A C26A H26A 107.0 . . ?
C27A C26A C28A 109(2) . . ?
C28A C26A H26A 107.0 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C51 C52A H52D 109.5 . . ?
C51 C52A H52E 109.5 . . ?
C51 C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51 C53A H53D 109.5 . . ?
C51 C53A H53E 109.5 . . ?
C51 C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C57B Si1B C58B 110.0(16) . . ?
C57B Si1B C59B 114.6(14) . . ?
C58B Si1B C59B 99.1(15) . . ?
C60B Si1B C57B 118.2(15) . . ?
C60B Si1B C58B 108.4(15) . . ?
C60B Si1B C59B 104.6(15) . . ?
Yb1 C57B H57E 99.1 . . ?
Yb1 C57B H57F 99.1 . . ?
Si1B C57B Yb1 150.1(18) . . ?
Si1B C57B H57E 99.1 . . ?
Si1B C57B H57F 99.1 . . ?
H57E C57B H57F 104.0 . . ?
Si1B C58B H58G 109.7 . . ?
Si1B C58B H58H 108.9 . . ?
Si1B C58B H58I 109.8 . . ?
H58G C58B H58H 109.5 . . ?
H58G C58B H58I 109.5 . . ?
H58H C58B H58I 109.5 . . ?
Si1B C59B H59G 109.5 . . ?
Si1B C59B H59H 109.5 . . ?
Si1B C59B H59I 109.5 . . ?
H59G C59B H59H 109.5 . . ?
H59G C59B H59I 109.5 . . ?
H59H C59B H59I 109.5 . . ?
Si1B C60B H60G 109.5 . . ?
Si1B C60B H60H 109.5 . . ?
Si1B C60B H60I 109.5 . . ?
H60G C60B H60H 109.5 . . ?
H60G C60B H60I 109.5 . . ?
H60H C60B H60I 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
Yb1 N3 C17 C18 -93.5(9) . . . . ?
Yb1 N3 C17 C22 84.7(11) . . . . ?
Yb1 N3 C16 C2 2.6(10) . . . . ?
Yb1 N3 C17A C18A -96(2) . . . . ?
Yb1 N3 C17A C22A 82(2) . . . . ?
Yb1 N6 C44 C30 -2.8(9) . . . . ?
Yb1 N6 C45 C46 -94.3(7) . . . . ?
Yb1 N6 C45 C50 83.3(8) . . . . ?
Yb1 C1 C2 C16 -0.8(9) . . . . ?
Yb1 C1 C2 C3 -177.2(7) . . . . ?
Yb1 C1 C2 C3A 174.2(7) . . . . ?
Yb1 C29 C30 C31 -176.8(5) . . . . ?
Yb1 C29 C30 C44 3.7(9) . . . . ?
Yb1 C30 C31 C32 174.5(10) . . . . ?
Yb1 C30 C31 C36 -7.5(17) . . . . ?
Yb1 C30 C44 N6 2.0(7) . . . . ?
N1 C9 C10 N2 -171(2) . . . . ?
N1 C1 C2 C16 -179.5(7) . . . . ?
N1 C1 C2 C3 4.0(10) . . . . ?
N1 C1 C2 C3A -4.6(10) . . . . ?
N1 C9A C10A N2A -160.7(13) . . . . ?
N2 C11 C12 C13 -67(3) . . . . ?
C9 N1 C1 Yb1 4.2(14) . . . . ?
C9 N1 C1 C2 -177.7(7) . . . . ?
C9 N1 C8 C3 176.1(8) . . . . ?
C9 N1 C8 C7 -3.4(18) . . . . ?
C10 N2 C11 C12 -170(3) . . . . ?
C10 N2 C15 C14 -178(3) . . . . ?
C11 N2 C10 C9 124(4) . . . . ?
C11 N2 C15 C14 -54(4) . . . . ?
C11 C12 C13 C14 64(4) . . . . ?
C12 C13 C14 C15 -57(4) . . . . ?
C13 C14 C15 N2 52(4) . . . . ?
C15 N2 C10 C9 -112(4) . . . . ?
C15 N2 C11 C12 63(4) . . . . ?
N3 C17 C18 C19 179.5(11) . . . . ?
N3 C17 C18 C23 0.2(13) . . . . ?
N3 C17 C22 C21 -179.4(11) . . . . ?
N3 C17 C22 C26 4.2(16) . . . . ?
N3 C17A C18A C19A 178.8(16) . . . . ?
N3 C17A C18A C23A -2(3) . . . . ?
N3 C17A C22A C21A -178.8(19) . . . . ?
N3 C17A C22A C26A 2(3) . . . . ?
C17 N3 C16 Yb1 179.1(10) . . . . ?
C17 N3 C16 C2 -178.2(9) . . . . ?
C17 C18 C19 C20 -0.2(17) . . . . ?
C17 C18 C23 C24 136.2(13) . . . . ?
C17 C18 C23 C25 -106.7(14) . . . . ?
C17 C22 C26 C27 90.2(18) . . . . ?
C17 C22 C26 C28 -144.6(14) . . . . ?
C18 C17 C22 C21 -1.3(15) . . . . ?
C18 C17 C22 C26 -177.7(9) . . . . ?
C18 C19 C20 C21 -1(2) . . . . ?
C19 C18 C23 C24 -43.1(18) . . . . ?
C19 C18 C23 C25 74.1(17) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
C20 C21 C22 C17 0.1(19) . . . . ?
C20 C21 C22 C26 176.4(12) . . . . ?
C21 C22 C26 C27 -86.0(18) . . . . ?
C21 C22 C26 C28 39.2(17) . . . . ?
C22 C17 C18 C19 1.4(12) . . . . ?
C22 C17 C18 C23 -177.9(13) . . . . ?
C23 C18 C19 C20 179.1(13) . . . . ?
N4 C29 C30 Yb1 178.4(7) . . . . ?
N4 C29 C30 C31 1.6(8) . . . . ?
N4 C29 C30 C44 -177.9(7) . . . . ?
N4 C37 C38 N5 -170(2) . . . . ?
N4 C37 C38A N5A -154.2(15) . . . . ?
N6 C45 C46 C47 177.6(7) . . . . ?
N6 C45 C46 C51 -4.4(11) . . . . ?
N6 C45 C50 C49 -178.0(7) . . . . ?
N6 C45 C50 C54 6.2(10) . . . . ?
C1 N1 C9 C10 86(2) . . . . ?
C1 N1 C8 C3 2.5(11) . . . . ?
C1 N1 C8 C7 -177.0(13) . . . . ?
C1 N1 C9A C10A 93.5(13) . . . . ?
C1 N1 C8A C3A -2.1(11) . . . . ?
C1 N1 C8A C7A 176.3(13) . . . . ?
C1 C2 C16 Yb1 0.6(7) . . . . ?
C1 C2 C16 N3 -1.4(12) . . . . ?
C1 C2 C3 C4 176.5(14) . . . . ?
C1 C2 C3 C8 -2.5(10) . . . . ?
C1 C2 C3A C4A -174.1(14) . . . . ?
C1 C2 C3A C8A 3.5(11) . . . . ?
C2 C3 C4 C5 179.6(12) . . . . ?
C2 C3 C8 N1 0.1(10) . . . . ?
C2 C3 C8 C7 179.7(12) . . . . ?
C2 C3A C4A C5A -179.1(12) . . . . ?
C2 C3A C8A N1 -0.9(11) . . . . ?
C2 C3A C8A C7A -179.5(13) . . . . ?
C16 N3 C17 C18 87.6(9) . . . . ?
C16 N3 C17 C22 -94.3(11) . . . . ?
C16 N3 C17A C18A 90(2) . . . . ?
C16 N3 C17A C22A -92.3(19) . . . . ?
C16 C2 C3 C4 0.3(19) . . . . ?
C16 C2 C3 C8 -178.6(9) . . . . ?
C16 C2 C3A C4A 0(2) . . . . ?
C16 C2 C3A C8A 177.7(9) . . . . ?
C29 N4 C36 C31 0.2(9) . . . . ?
C29 N4 C36 C35 179.7(8) . . . . ?
C29 N4 C37 C38 98.7(16) . . . . ?
C29 N4 C37 C38A 108.2(14) . . . . ?
C29 C30 C31 C32 -179.5(10) . . . . ?
C29 C30 C31 C36 -1.5(9) . . . . ?
C29 C30 C44 Yb1 -2.8(7) . . . . ?
C29 C30 C44 N6 -0.8(12) . . . . ?
C30 C31 C32 C33 178.1(10) . . . . ?
C30 C31 C36 N4 0.8(8) . . . . ?
C30 C31 C36 C35 -178.8(8) . . . . ?
C31 C30 C44 Yb1 177.8(8) . . . . ?
C31 C30 C44 N6 179.8(8) . . . . ?
C31 C32 C33 C34 -0.6(16) . . . . ?
C32 C31 C36 N4 179.2(8) . . . . ?
C32 C31 C36 C35 -0.4(13) . . . . ?
C32 C33 C34 C35 1.0(17) . . . . ?
C33 C34 C35 C36 -1.0(15) . . . . ?
C34 C35 C36 N4 -178.7(9) . . . . ?
C34 C35 C36 C31 0.7(13) . . . . ?
C36 N4 C29 Yb1 176.1(7) . . . . ?
C36 N4 C29 C30 -1.1(8) . . . . ?
C36 N4 C37 C38 -78.7(16) . . . . ?
C36 N4 C37 C38A -69.2(15) . . . . ?
C36 C31 C32 C33 0.3(14) . . . . ?
C37 N4 C29 Yb1 -1.6(13) . . . . ?
C37 N4 C29 C30 -178.8(7) . . . . ?
C37 N4 C36 C31 177.9(7) . . . . ?
C37 N4 C36 C35 -2.6(13) . . . . ?
N5 C39 C40 C41 -62(3) . . . . ?
C38 N5 C39 C40 -170(2) . . . . ?
C38 N5 C43 C42 177.3(19) . . . . ?
C39 N5 C38 C37 -175(2) . . . . ?
C39 N5 C43 C42 -67(2) . . . . ?
C39 C40 C41 C42 45(3) . . . . ?
C40 C41 C42 C43 -41(3) . . . . ?
C41 C42 C43 N5 54(3) . . . . ?
C43 N5 C38 C37 -63(3) . . . . ?
C43 N5 C39 C40 71(2) . . . . ?
C44 N6 C45 C46 84.1(9) . . . . ?
C44 N6 C45 C50 -98.3(8) . . . . ?
C44 C30 C31 C32 -0.1(16) . . . . ?
C44 C30 C31 C36 177.9(8) . . . . ?
C45 N6 C44 Yb1 -178.7(8) . . . . ?
C45 N6 C44 C30 178.5(7) . . . . ?
C45 C46 C47 C48 0.5(12) . . . . ?
C45 C46 C51 C52 150(2) . . . . ?
C45 C46 C51 C53 -89.1(18) . . . . ?
C45 C46 C51 C52A 126.4(19) . . . . ?
C45 C46 C51 C53A -111(2) . . . . ?
C45 C50 C54 C55 -148.2(8) . . . . ?
C45 C50 C54 C56 86.7(9) . . . . ?
C46 C45 C50 C49 -0.5(11) . . . . ?
C46 C45 C50 C54 -176.3(7) . . . . ?
C46 C47 C48 C49 -0.7(14) . . . . ?
C47 C46 C51 C52 -32(2) . . . . ?
C47 C46 C51 C53 88.9(19) . . . . ?
C47 C46 C51 C52A -56(2) . . . . ?
C47 C46 C51 C53A 67(2) . . . . ?
C47 C48 C49 C50 0.3(15) . . . . ?
C48 C49 C50 C45 0.3(13) . . . . ?
C48 C49 C50 C54 176.2(9) . . . . ?
C49 C50 C54 C55 36.1(12) . . . . ?
C49 C50 C54 C56 -89.0(10) . . . . ?
C50 C45 C46 C47 0.1(11) . . . . ?
C50 C45 C46 C51 178.1(8) . . . . ?
C51 C46 C47 C48 -177.6(9) . . . . ?
C58 Si1 C57 Yb1 46.1(17) . . . . ?
C59 Si1 C57 Yb1 -69.2(16) . . . . ?
C60 Si1 C57 Yb1 167.5(14) . . . . ?
C3 C2 C16 Yb1 176.3(10) . . . . ?
C3 C2 C16 N3 174.4(10) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C3 C8 N1 -179.1(12) . . . . ?
C4 C3 C8 C7 0.5(15) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C6 C7 C8 N1 -179.4(15) . . . . ?
C6 C7 C8 C3 1(2) . . . . ?
C8 N1 C9 C10 -87(2) . . . . ?
C8 N1 C1 Yb1 178.0(9) . . . . ?
C8 N1 C1 C2 -3.9(10) . . . . ?
C8 C3 C4 C5 -1.6(19) . . . . ?
C58A Si1A C57A Yb1 62(3) . . . . ?
C59A Si1A C57A Yb1 -53(3) . . . . ?
C60A Si1A C57A Yb1 -177(3) . . . . ?
N2A C11A C12A C13A -58(2) . . . . ?
C9A N1 C1 Yb1 4.2(14) . . . . ?
C9A N1 C1 C2 -177.7(7) . . . . ?
C9A N1 C8A C3A 179.9(8) . . . . ?
C9A N1 C8A C7A -1.7(18) . . . . ?
C10A N2A C11A C12A -170.6(16) . . . . ?
C10A N2A C15A C14A 177.8(15) . . . . ?
C11A N2A C10A C9A 158.5(18) . . . . ?
C11A N2A C15A C14A -58(2) . . . . ?
C11A C12A C13A C14A 53(2) . . . . ?
C12A C13A C14A C15A -50(3) . . . . ?
C13A C14A C15A N2A 51(2) . . . . ?
C15A N2A C10A C9A -76(2) . . . . ?
C15A N2A C11A C12A 64(2) . . . . ?
N5A C39A C40A C41A -52(3) . . . . ?
C38A N5A C39A C40A 179(2) . . . . ?
C38A N5A C43A C42A 179.3(18) . . . . ?
C39A N5A C38A C37 161(2) . . . . ?
C39A N5A C43A C42A -48(3) . . . . ?
C39A C40A C41A C42A 57(2) . . . . ?
C40A C41A C42A C43A -57(2) . . . . ?
C41A C42A C43A N5A 55(2) . . . . ?
C43A N5A C38A C37 -66(3) . . . . ?
C43A N5A C39A C40A 46(3) . . . . ?
C3A C2 C16 Yb1 -173.1(11) . . . . ?
C3A C2 C16 N3 -175.0(10) . . . . ?
C3A C4A C5A C6A -4(2) . . . . ?
C4A C3A C8A N1 177.1(12) . . . . ?
C4A C3A C8A C7A -1.4(16) . . . . ?
C4A C5A C6A C7A 2(2) . . . . ?
C5A C6A C7A C8A 1(2) . . . . ?
C6A C7A C8A N1 -178.9(15) . . . . ?
C6A C7A C8A C3A -1(2) . . . . ?
C8A N1 C1 Yb1 -173.8(10) . . . . ?
C8A N1 C1 C2 4.2(11) . . . . ?
C8A N1 C9A C10A -88.6(15) . . . . ?
C8A C3A C4A C5A 3.5(18) . . . . ?
C17A N3 C16 Yb1 174.8(13) . . . . ?
C17A N3 C16 C2 177.5(12) . . . . ?
C17A C18A C19A C20A -1.0(17) . . . . ?
C17A C18A C23A C24A 55(3) . . . . ?
C17A C18A C23A C25A 176(3) . . . . ?
C17A C22A C26A C27A 97(3) . . . . ?
C17A C22A C26A C28A -138(3) . . . . ?
C18A C17A C22A C21A -2(3) . . . . ?
C18A C17A C22A C26A 179.4(15) . . . . ?
C18A C19A C20A C21A 0(3) . . . . ?
C19A C18A C23A C24A -126(2) . . . . ?
C19A C18A C23A C25A -5(3) . . . . ?
C19A C20A C21A C22A 0(3) . . . . ?
C20A C21A C22A C17A 1(3) . . . . ?
C20A C21A C22A C26A 180(2) . . . . ?
C21A C22A C26A C27A -82(3) . . . . ?
C21A C22A C26A C28A 43(3) . . . . ?
C22A C17A C18A C19A 2(2) . . . . ?
C22A C17A C18A C23A -179.2(16) . . . . ?
C23A C18A C19A C20A 179.9(17) . . . . ?
C58B Si1B C57B Yb1 88(4) . . . . ?
C59B Si1B C57B Yb1 -22(5) . . . . ?
C60B Si1B C57B Yb1 -146(4) . . . . ?

_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 2348807'
loop_
_audit_author_name
_audit_author_address
'Weikang Wu'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H91 Er N6 O Si'
_chemical_formula_sum            'C64 H91 Er N6 O Si'
_chemical_formula_weight         1155.77
_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                   13.1343(18)
_cell_length_b                   13.9845(19)
_cell_length_c                   18.709(3)
_cell_angle_alpha                73.486(2)
_cell_angle_beta                 84.862(2)
_cell_angle_gamma                71.051(2)
_cell_volume                     3116.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9371
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1187 before and 0.0456 after correction. The Ratio of minimum to maximum transmission is 0.4712. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36406
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         1.135
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12035
_reflns_number_total             14091
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.765
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         14091
_refine_ls_number_restraints     1227
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.051
_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)+(0.0542P)²+0.9758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0972
_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
 C12-C11 = C13-C12 = C14-C13 = C15-C14
 1.54 with sigma of 0.001
 N5-C39 = N5-C43 = N5-C38
 1.48 with sigma of 0.001
 N2-C11 = N2-C15 = N2-C10
 1.48 with sigma of 0.001
 C12-C13 = C13-C14
 1.54 with sigma of 0.02
 C40-C39 = C41-C40 = C42-C41 = C43-C42
 1.54 with sigma of 0.001
 C12-C14
 2.515 with sigma of 0.04
 C9-C10 \\sim C9-C10A
 with sigma of 0.02
 N2-C10 \\sim N2A-C10A \\sim N2-C15 \\sim N2A-C15A \\sim N2A-C11A \\sim N2-C11
 with sigma of 0.02
 C15-C14 \\sim C15A-C14A \\sim C14A-C13A \\sim C14-C13 \\sim C13A-C12A \\sim
C13-C12 \\sim C12A-C11A ~
 C12-C11
 with sigma of 0.02
 Er1-C57 \\sim Er1-C57A
 with sigma of 0.02
 Si1A-C57A \\sim Si1-C57 \\sim Si1-C60 \\sim Si1A-C59A \\sim Si1A-C58A \\sim
Si1-C58 \\sim Si1A-C60A ~
 Si1-C59
 with sigma of 0.02
 C57A-C58A \\sim C57A-C59A \\sim C57A-C60A
 with sigma of 0.02
 C58A-C59A \\sim C58A-C60A \\sim C59A-C60A
 with sigma of 0.02
 Er1-C57A \\sim Er1-C57
 with sigma of 0.02
 Si1-C57 \\sim Si1A-C57A
 with sigma of 0.02
 C38A-C37 \\sim C38-C37
 with sigma of 0.02
 N5A-C38A \\sim N5-C38 \\sim N5-C43 \\sim N5A-C43A \\sim N5A-C39A \\sim N5-C39
 with sigma of 0.02
 C43-C42 \\sim C43A-C42A \\sim C42-C41 \\sim C42A-C41A \\sim C41-C40 \\sim
C41A-C40A \\sim C40A-C39A ~
 C40-C39
 with sigma of 0.02
 O1-C61A \\sim O1-C61 \\sim O1-C64A \\sim O1-C64
 with sigma of 0.02
 C62A-C61A \\sim C62-C61 \\sim C63A-C62A \\sim C63-C62 \\sim C64A-C63A \\sim
C64-C63
 with sigma of 0.02
3. Restrained planarity
 C22, C20, C19, C17, C21, C18, C23, C26, N3
 with sigma of 0.1
 C22A, C20A, C19A, C17, C21A, C18A, C23A, C26A, N3
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C9 \\sim N2 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim
N2A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Si1 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim Si1A \\sim C57A \\sim C58A
\\sim C59A \\sim C60A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C37 \\sim N5 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim
N5A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O1 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C61A \\sim C62A \\sim C63A
\\sim C64A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C18A \\sim C19A \\sim C20A \\sim C21A
\\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Same fragment restrains
{Er1, Si1A, C57A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Er1, Si1, C57, C58, C59, C60}
{C9, N2A, C10A, C11A, C12A, C13A, C14A, C15A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C9, N2, C10, C11, C12, C13, C14, C15}
{C17, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A} sigma
for 1-2: 0.02, 1-3: 0.04
as in
{C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28}
{O1, C61A, C62A, C63A, C64A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1, C61, C62, C63, C64}
{C37, N5A, C38A, C39A, C40A, C41A, C42A, C43A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C37, N5, C38, C39, C40, C41, C42, C43}
6. Others
 Sof(Si1A)=Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C58A)=Sof(H58D)=Sof(H58E)=
 Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=
 Sof(H60E)=Sof(H60F)=1-FVAR(1)
 Sof(Si1)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=
 FVAR(1)
 Sof(H9BC)=Sof(H9BD)=Sof(N2A)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=
 Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=
 Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(2)
 Sof(H9AA)=Sof(H9AB)=Sof(N2)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=
 Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(2)
 Sof(H37C)=Sof(H37D)=Sof(N5A)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=
 Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=
 Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=1-FVAR(3)
 Sof(H37A)=Sof(H37B)=Sof(N5)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=
 Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(3)
 Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=
 Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=1-FVAR(4)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=
 Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=FVAR(4)
 Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=
 Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26A)=Sof(C27A)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(5)
 Sof(C18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=
 Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(5)
 Fixed X: C13(0.67372)
 Fixed Z: C13(0.04143)
7.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C51(H51), C54(H54), C23A(H23A), C26A(H26A)
7.b Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,
 H64B), C9(H9AA,H9AB), C9(H9BC,H9BD), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,
 H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C37(H37A,H37B),
 C37(H37C,H37D), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
  C42(H42A,H42B), C43(H43A,H43B), C57A(H57C,H57D), C10A(H10C,H10D), C11A(H11C,
 H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,H15D),
 C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,H41D), C42A(H42C,
 H42D), C43A(H43C,H43D), C61A(H61C,H61D), C62A(H62C,H62D), C63A(H63C,H63D),
 C64A(H64C,H64D)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C19(H19), C20(H20), C21(H21),
 C32(H32), C33(H33), C34(H34), C35(H35), C44(H44), C47(H47), C48(H48), C49(H49),
  C19A(H19A), C20A(H20A), C21A(H21A)
7.d Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C),
 C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C27A(H27D,H27E,H27F), C28A(H28D,
 H28E,H28F), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Er1 Er 0.66603(2) 0.72330(2) 0.24103(2) 0.04176(6) Uani 1 1 d D . . . .
Si1 Si 0.5054(2) 0.51408(18) 0.3098(2) 0.0855(8) Uani 0.689(6) 1 d D U P A 1
C57 C 0.5957(8) 0.5831(7) 0.2488(5) 0.0698(18) Uani 0.689(6) 1 d D U P A 1
H57A H 0.562934 0.603410 0.200067 0.084 Uiso 0.689(6) 1 calc R U P A 1
H57B H 0.660568 0.525371 0.247320 0.084 Uiso 0.689(6) 1 calc R U P A 1
C58 C 0.5806(8) 0.4096(9) 0.3896(6) 0.149(4) Uani 0.689(6) 1 d D U P A 1
H58A H 0.629140 0.353180 0.371941 0.224 Uiso 0.689(6) 1 calc R U P A 1
H58B H 0.530913 0.383711 0.424235 0.224 Uiso 0.689(6) 1 calc R U P A 1
H58C H 0.620801 0.437730 0.413977 0.224 Uiso 0.689(6) 1 calc R U P A 1
C59 C 0.4358(10) 0.4614(10) 0.2567(7) 0.175(5) Uani 0.689(6) 1 d D U P A 1
H59A H 0.392059 0.517937 0.218564 0.263 Uiso 0.689(6) 1 calc R U P A 1
H59B H 0.390942 0.426074 0.289673 0.263 Uiso 0.689(6) 1 calc R U P A 1
H59C H 0.487953 0.412614 0.234115 0.263 Uiso 0.689(6) 1 calc R U P A 1
C60 C 0.3853(9) 0.5996(10) 0.3448(8) 0.166(5) Uani 0.689(6) 1 d D U P A 1
H60A H 0.406354 0.643588 0.367716 0.250 Uiso 0.689(6) 1 calc R U P A 1
H60B H 0.349644 0.557206 0.380799 0.250 Uiso 0.689(6) 1 calc R U P A 1
H60C H 0.337124 0.642668 0.304018 0.250 Uiso 0.689(6) 1 calc R U P A 1
O1 O 0.4915(2) 0.8231(2) 0.18936(16) 0.0707(7) Uani 1 1 d D U . . .
C61 C 0.4499(7) 0.8214(9) 0.1202(5) 0.095(2) Uani 0.642(8) 1 d D U P B 1
H61A H 0.499698 0.766955 0.100278 0.113 Uiso 0.642(8) 1 calc R U P B 1
H61B H 0.438814 0.888556 0.083228 0.113 Uiso 0.642(8) 1 calc R U P B 1
C62 C 0.3477(7) 0.8000(8) 0.1400(6) 0.105(2) Uani 0.642(8) 1 d D U P B 1
H62A H 0.359139 0.724915 0.155815 0.126 Uiso 0.642(8) 1 calc R U P B 1
H62B H 0.298807 0.831051 0.097695 0.126 Uiso 0.642(8) 1 calc R U P B 1
C63 C 0.3018(7) 0.8496(9) 0.2040(6) 0.105(2) Uani 0.642(8) 1 d D U P B 1
H63A H 0.260651 0.923187 0.185449 0.127 Uiso 0.642(8) 1 calc R U P B 1
H63B H 0.256564 0.812839 0.236434 0.127 Uiso 0.642(8) 1 calc R U P B 1
C64 C 0.4034(6) 0.8360(11) 0.2440(5) 0.084(2) Uani 0.642(8) 1 d D U P B 1
H64A H 0.395504 0.897260 0.261256 0.100 Uiso 0.642(8) 1 calc R U P B 1
H64B H 0.417930 0.774731 0.286700 0.100 Uiso 0.642(8) 1 calc R U P B 1
N1 N 0.8093(2) 0.7021(2) 0.06761(16) 0.0550(7) Uani 1 1 d . . . . .
N3 N 0.6735(2) 0.9152(2) 0.19718(15) 0.0486(6) Uani 1 1 d . . . . .
N4 N 0.62355(19) 0.7852(2) 0.42088(14) 0.0428(5) Uani 1 1 d . . . . .
N6 N 0.8408(2) 0.6004(2) 0.29538(14) 0.0443(6) Uani 1 1 d . . . . .
C1 C 0.7564(3) 0.7534(3) 0.11975(17) 0.0495(7) Uani 1 1 d . . . . .
C2 C 0.7649(3) 0.8542(3) 0.09417(17) 0.0490(7) Uani 1 1 d . . . . .
C3 C 0.8247(3) 0.8641(3) 0.02484(19) 0.0564(8) Uani 1 1 d . . . . .
C4 C 0.8636(3) 0.9416(4) -0.0221(2) 0.0752(11) Uani 1 1 d . . . . .
H4 H 0.849914 1.006236 -0.012248 0.090 Uiso 1 1 calc R U . . .
C5 C 0.9231(4) 0.9199(5) -0.0835(3) 0.0993(17) Uani 1 1 d . . . . .
H5 H 0.949517 0.970757 -0.115400 0.119 Uiso 1 1 calc R U . . .
C6 C 0.9441(4) 0.8239(6) -0.0985(3) 0.1039(19) Uani 1 1 d . . . . .
H6 H 0.982174 0.812608 -0.141252 0.125 Uiso 1 1 calc R U . . .
C7 C 0.9104(4) 0.7456(4) -0.0522(3) 0.0829(13) Uani 1 1 d . . . . .
H7 H 0.926599 0.680595 -0.061774 0.100 Uiso 1 1 calc R U . . .
C8 C 0.8504(3) 0.7664(3) 0.01041(19) 0.0598(9) Uani 1 1 d . . . . .
C9 C 0.8185(3) 0.5936(3) 0.0726(3) 0.0721(11) Uani 1 1 d D U . . .
H9AA H 0.825009 0.553677 0.124640 0.087 Uiso 0.580(5) 1 calc R U P C 1
H9AB H 0.883632 0.563175 0.047378 0.087 Uiso 0.580(5) 1 calc R U P C 1
H9BC H 0.813938 0.555884 0.124437 0.087 Uiso 0.420(5) 1 calc R U P C 2
H9BD H 0.888143 0.559753 0.053741 0.087 Uiso 0.420(5) 1 calc R U P C 2
N2 N 0.7272(6) 0.4733(7) 0.0620(5) 0.112(2) Uani 0.580(5) 1 d D U P C 1
C10 C 0.7241(13) 0.5846(7) 0.0389(10) 0.097(3) Uani 0.580(5) 1 d D U P C 1
H10A H 0.657670 0.627798 0.055650 0.117 Uiso 0.580(5) 1 calc R U P C 1
H10B H 0.726932 0.608736 -0.015006 0.117 Uiso 0.580(5) 1 calc R U P C 1
C11 C 0.7876(9) 0.4164(7) 0.0079(6) 0.136(2) Uani 0.580(5) 1 d D U P C 1
H11A H 0.860222 0.420690 0.001796 0.164 Uiso 0.580(5) 1 calc R U P C 1
H11B H 0.751865 0.445401 -0.040242 0.164 Uiso 0.580(5) 1 calc R U P C 1
C12 C 0.7889(4) 0.3021(7) 0.0420(8) 0.143(3) Uani 0.580(5) 1 d D U P C 1
H12A H 0.815790 0.277323 0.092811 0.171 Uiso 0.580(5) 1 calc R U P C 1
H12B H 0.836089 0.257405 0.013406 0.171 Uiso 0.580(5) 1 calc R U P C 1
C13 C 0.673720 0.2965(6) 0.041430 0.131(3) Uani 0.580(5) 1 d D U P C 1
H13A H 0.640977 0.332034 -0.007433 0.157 Uiso 0.580(5) 1 calc R U P C 1
H13B H 0.673894 0.224168 0.054986 0.157 Uiso 0.580(5) 1 calc R U P C 1
C14 C 0.6131(10) 0.3526(7) 0.0999(6) 0.151(3) Uani 0.580(5) 1 d D U P C 1
H14A H 0.647327 0.317470 0.148292 0.181 Uiso 0.580(5) 1 calc R U P C 1
H14B H 0.539153 0.352050 0.103867 0.181 Uiso 0.580(5) 1 calc R U P C 1
C15 C 0.6166(7) 0.4663(7) 0.0737(8) 0.139(3) Uani 0.580(5) 1 d D U P C 1
H15A H 0.576604 0.501796 0.027385 0.167 Uiso 0.580(5) 1 calc R U P C 1
H15B H 0.581179 0.502808 0.110556 0.167 Uiso 0.580(5) 1 calc R U P C 1
C16 C 0.7239(3) 0.9316(3) 0.13435(18) 0.0508(7) Uani 1 1 d . . . . .
H16 H 0.733811 0.996890 0.114469 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6369(3) 1.0003(3) 0.2319(2) 0.0605(9) Uani 1 1 d D U . . .
C18 C 0.5344(8) 1.0736(9) 0.2093(7) 0.071(2) Uani 0.606(18) 1 d D U P D 1
C19 C 0.4949(9) 1.1566(8) 0.2444(7) 0.081(2) Uani 0.606(18) 1 d D U P D 1
H19 H 0.427224 1.205404 0.231331 0.098 Uiso 0.606(18) 1 calc R U P D 1
C20 C 0.5527(11) 1.1659(8) 0.2957(7) 0.085(2) Uani 0.606(18) 1 d D U P D 1
H20 H 0.525231 1.220852 0.317767 0.102 Uiso 0.606(18) 1 calc R U P D 1
C21 C 0.6536(10) 1.0941(9) 0.3162(6) 0.076(2) Uani 0.606(18) 1 d D U P D 1
H21 H 0.692160 1.100976 0.352749 0.091 Uiso 0.606(18) 1 calc R U P D 1
C22 C 0.6984(8) 1.0123(8) 0.2839(5) 0.0660(19) Uani 0.606(18) 1 d D U P D 1
C23 C 0.4646(9) 1.0739(11) 0.1496(7) 0.078(2) Uani 0.606(18) 1 d D U P D 1
H23 H 0.478111 1.000972 0.148912 0.094 Uiso 0.606(18) 1 calc R U P D 1
C24 C 0.4902(13) 1.1357(13) 0.0719(8) 0.110(4) Uani 0.606(18) 1 d D U P D 1
H24A H 0.452682 1.209181 0.064862 0.164 Uiso 0.606(18) 1 calc R U P D 1
H24B H 0.467703 1.111840 0.034562 0.164 Uiso 0.606(18) 1 calc R U P D 1
H24C H 0.566315 1.124766 0.067815 0.164 Uiso 0.606(18) 1 calc R U P D 1
C25 C 0.3441(10) 1.1217(14) 0.1618(9) 0.109(4) Uani 0.606(18) 1 d D U P D 1
H25A H 0.324630 1.087226 0.210688 0.164 Uiso 0.606(18) 1 calc R U P D 1
H25B H 0.304048 1.112729 0.125047 0.164 Uiso 0.606(18) 1 calc R U P D 1
H25C H 0.327842 1.195252 0.157303 0.164 Uiso 0.606(18) 1 calc R U P D 1
C26 C 0.8126(9) 0.9409(9) 0.2993(7) 0.067(2) Uani 0.606(18) 1 d D U P D 1
H26 H 0.819085 0.876691 0.285420 0.080 Uiso 0.606(18) 1 calc R U P D 1
C27 C 0.8423(13) 0.9097(12) 0.3814(8) 0.086(3) Uani 0.606(18) 1 d D U P D 1
H27A H 0.847369 0.969589 0.394559 0.128 Uiso 0.606(18) 1 calc R U P D 1
H27B H 0.910338 0.855020 0.390297 0.128 Uiso 0.606(18) 1 calc R U P D 1
H27C H 0.787905 0.884886 0.411221 0.128 Uiso 0.606(18) 1 calc R U P D 1
C28 C 0.8889(12) 0.9954(12) 0.2481(11) 0.087(4) Uani 0.606(18) 1 d D U P D 1
H28A H 0.874725 1.003243 0.196924 0.131 Uiso 0.606(18) 1 calc R U P D 1
H28B H 0.962315 0.953273 0.260022 0.131 Uiso 0.606(18) 1 calc R U P D 1
H28C H 0.876808 1.063285 0.255648 0.131 Uiso 0.606(18) 1 calc R U P D 1
C29 C 0.6748(2) 0.7366(2) 0.36754(16) 0.0438(7) Uani 1 1 d . . . . .
C30 C 0.7663(2) 0.6572(3) 0.40343(17) 0.0466(7) Uani 1 1 d . . . . .
C31 C 0.7684(2) 0.6571(3) 0.48035(18) 0.0496(7) Uani 1 1 d . . . . .
C32 C 0.8366(3) 0.5988(3) 0.5416(2) 0.0652(10) Uani 1 1 d . . . . .
H32 H 0.897191 0.543439 0.537055 0.078 Uiso 1 1 calc R U . . .
C33 C 0.8135(3) 0.6236(4) 0.6080(2) 0.0734(12) Uani 1 1 d . . . . .
H33 H 0.858426 0.584295 0.648863 0.088 Uiso 1 1 calc R U . . .
C34 C 0.7236(3) 0.7072(4) 0.6154(2) 0.0678(11) Uani 1 1 d . . . . .
H34 H 0.710111 0.723423 0.660958 0.081 Uiso 1 1 calc R U . . .
C35 C 0.6539(3) 0.7664(3) 0.55617(19) 0.0552(8) Uani 1 1 d . . . . .
H35 H 0.593951 0.822114 0.561047 0.066 Uiso 1 1 calc R U . . .
C36 C 0.6769(2) 0.7396(3) 0.48949(17) 0.0457(7) Uani 1 1 d . . . . .
C37 C 0.5229(2) 0.8716(3) 0.40872(19) 0.0483(7) Uani 1 1 d D U . . .
H37A H 0.504839 0.894177 0.356125 0.058 Uiso 0.409(13) 1 calc R U P E 1
H37B H 0.533522 0.930254 0.421546 0.058 Uiso 0.409(13) 1 calc R U P E 1
H37C H 0.512758 0.907539 0.356012 0.058 Uiso 0.591(13) 1 calc R U P E 2
H37D H 0.523908 0.921798 0.435145 0.058 Uiso 0.591(13) 1 calc R U P E 2
N5 N 0.3294(8) 0.8996(9) 0.4071(10) 0.056(2) Uani 0.409(13) 1 d D U P E 1
C38 C 0.4273(8) 0.8445(11) 0.4540(7) 0.051(3) Uani 0.409(13) 1 d D U P E 1
H38A H 0.440088 0.769209 0.467531 0.061 Uiso 0.409(13) 1 calc R U P E 1
H38B H 0.418329 0.866760 0.499402 0.061 Uiso 0.409(13) 1 calc R U P E 1
C39 C 0.2910(10) 1.0131(9) 0.4024(8) 0.063(2) Uani 0.409(13) 1 d D U P E 1
H39A H 0.345475 1.044768 0.378746 0.076 Uiso 0.409(13) 1 calc R U P E 1
H39B H 0.278879 1.022596 0.452155 0.076 Uiso 0.409(13) 1 calc R U P E 1
C40 C 0.1857(9) 1.0679(11) 0.3571(8) 0.084(3) Uani 0.409(13) 1 d D U P E 1
H40A H 0.196644 1.055384 0.308124 0.100 Uiso 0.409(13) 1 calc R U P E 1
H40B H 0.164948 1.143094 0.350497 0.100 Uiso 0.409(13) 1 calc R U P E 1
C41 C 0.0956(10) 1.0256(10) 0.3978(9) 0.085(3) Uani 0.409(13) 1 d D U P E 1
H41A H 0.093268 1.021728 0.450520 0.102 Uiso 0.409(13) 1 calc R U P E 1
H41B H 0.025502 1.066718 0.375472 0.102 Uiso 0.409(13) 1 calc R U P E 1
C42 C 0.1359(9) 0.9160(10) 0.3839(9) 0.085(3) Uani 0.409(13) 1 d D U P E 1
H42A H 0.144602 0.923632 0.330771 0.103 Uiso 0.409(13) 1 calc R U P E 1
H42B H 0.082570 0.880360 0.401718 0.103 Uiso 0.409(13) 1 calc R U P E 1
C43 C 0.2439(8) 0.8490(9) 0.4236(9) 0.074(3) Uani 0.409(13) 1 d D U P E 1
H43A H 0.231580 0.831909 0.477016 0.088 Uiso 0.409(13) 1 calc R U P E 1
H43B H 0.269185 0.783630 0.409545 0.088 Uiso 0.409(13) 1 calc R U P E 1
C44 C 0.8462(2) 0.5931(3) 0.36571(17) 0.0479(7) Uani 1 1 d . . . . .
H44 H 0.905430 0.543342 0.392849 0.057 Uiso 1 1 calc R U . . .
C45 C 0.9309(2) 0.5344(3) 0.26291(18) 0.0486(7) Uani 1 1 d . . . . .
C46 C 1.0072(3) 0.5800(3) 0.22308(19) 0.0555(8) Uani 1 1 d . . . . .
C47 C 1.0897(3) 0.5191(4) 0.1883(2) 0.0728(11) Uani 1 1 d . . . . .
H47 H 1.139463 0.548596 0.160099 0.087 Uiso 1 1 calc R U . . .
C48 C 1.1001(4) 0.4175(4) 0.1943(3) 0.0834(14) Uani 1 1 d . . . . .
H48 H 1.157008 0.378236 0.170868 0.100 Uiso 1 1 calc R U . . .
C49 C 1.0273(4) 0.3720(3) 0.2347(3) 0.0746(12) Uani 1 1 d . . . . .
H49 H 1.035619 0.302080 0.238414 0.090 Uiso 1 1 calc R U . . .
C50 C 0.9400(3) 0.4299(3) 0.2706(2) 0.0586(9) Uani 1 1 d . . . . .
C51 C 1.0047(3) 0.6881(3) 0.2228(2) 0.0664(10) Uani 1 1 d . . . . .
H51 H 0.929353 0.729467 0.227197 0.080 Uiso 1 1 calc R U . . .
C52 C 1.0656(4) 0.6815(4) 0.2912(3) 0.0951(15) Uani 1 1 d . . . . .
H52A H 1.029355 0.655672 0.335765 0.143 Uiso 1 1 calc R U . . .
H52B H 1.067901 0.750108 0.289374 0.143 Uiso 1 1 calc R U . . .
H52C H 1.137642 0.634716 0.291272 0.143 Uiso 1 1 calc R U . . .
C53 C 1.0511(4) 0.7472(4) 0.1520(3) 0.0931(15) Uani 1 1 d . . . . .
H53A H 1.126890 0.712287 0.149236 0.140 Uiso 1 1 calc R U . . .
H53B H 1.039562 0.817942 0.153671 0.140 Uiso 1 1 calc R U . . .
H53C H 1.015780 0.748287 0.108871 0.140 Uiso 1 1 calc R U . . .
C54 C 0.8656(3) 0.3764(3) 0.3183(3) 0.0776(12) Uani 1 1 d . . . . .
H54 H 0.798985 0.431132 0.324324 0.093 Uiso 1 1 calc R U . . .
C55 C 0.9141(5) 0.3165(4) 0.3963(3) 0.1096(19) Uani 1 1 d . . . . .
H55A H 0.974458 0.256742 0.392926 0.164 Uiso 1 1 calc R U . . .
H55B H 0.860667 0.293317 0.428517 0.164 Uiso 1 1 calc R U . . .
H55C H 0.937504 0.362032 0.416262 0.164 Uiso 1 1 calc R U . . .
C56 C 0.8354(5) 0.3018(5) 0.2841(5) 0.137(3) Uani 1 1 d . . . . .
H56A H 0.809645 0.338067 0.234113 0.205 Uiso 1 1 calc R U . . .
H56B H 0.779984 0.278206 0.313451 0.205 Uiso 1 1 calc R U . . .
H56C H 0.897617 0.242453 0.283311 0.205 Uiso 1 1 calc R U . . .
C18A C 0.5374(11) 1.0782(14) 0.2234(11) 0.070(3) Uani 0.394(18) 1 d D U P D 2
C19A C 0.5180(13) 1.1464(12) 0.2694(10) 0.075(3) Uani 0.394(18) 1 d D U P D 2
H19A H 0.452054 1.199205 0.264936 0.090 Uiso 0.394(18) 1 calc R U P D 2
C20A C 0.5892(16) 1.1396(14) 0.3192(10) 0.079(3) Uani 0.394(18) 1 d D U P D 2
H20A H 0.571530 1.187698 0.347503 0.095 Uiso 0.394(18) 1 calc R U P D 2
C21A C 0.6869(15) 1.0635(14) 0.3292(9) 0.078(3) Uani 0.394(18) 1 d D U P D 2
H21A H 0.735728 1.059893 0.363694 0.094 Uiso 0.394(18) 1 calc R U P D 2
C22A C 0.7128(11) 0.9907(12) 0.2867(8) 0.067(2) Uani 0.394(18) 1 d D U P D 2
C23A C 0.4606(13) 1.0811(17) 0.1678(10) 0.078(3) Uani 0.394(18) 1 d D U P D 2
H23A H 0.481379 1.009832 0.161869 0.094 Uiso 0.394(18) 1 calc R U P D 2
C24A C 0.470(2) 1.1529(19) 0.0907(12) 0.114(6) Uani 0.394(18) 1 d D U P D 2
H24D H 0.468943 1.219936 0.095373 0.171 Uiso 0.394(18) 1 calc R U P D 2
H24E H 0.411507 1.162056 0.059864 0.171 Uiso 0.394(18) 1 calc R U P D 2
H24F H 0.537142 1.121804 0.068305 0.171 Uiso 0.394(18) 1 calc R U P D 2
C25A C 0.3447(14) 1.106(2) 0.1931(13) 0.103(5) Uani 0.394(18) 1 d D U P D 2
H25D H 0.342233 1.085639 0.246623 0.155 Uiso 0.394(18) 1 calc R U P D 2
H25E H 0.309222 1.068423 0.173885 0.155 Uiso 0.394(18) 1 calc R U P D 2
H25F H 0.308898 1.180190 0.174996 0.155 Uiso 0.394(18) 1 calc R U P D 2
C26A C 0.8248(13) 0.9130(13) 0.3004(11) 0.065(3) Uani 0.394(18) 1 d D U P D 2
H26A H 0.825633 0.852106 0.284020 0.078 Uiso 0.394(18) 1 calc R U P D 2
C27A C 0.8651(19) 0.8722(15) 0.3820(11) 0.077(4) Uani 0.394(18) 1 d D U P D 2
H27D H 0.862897 0.930481 0.400178 0.116 Uiso 0.394(18) 1 calc R U P D 2
H27E H 0.937700 0.825822 0.384261 0.116 Uiso 0.394(18) 1 calc R U P D 2
H27F H 0.819690 0.834902 0.412264 0.116 Uiso 0.394(18) 1 calc R U P D 2
C28A C 0.9075(18) 0.9613(16) 0.2522(16) 0.079(4) Uani 0.394(18) 1 d D U P D 2
H28D H 0.894750 0.971313 0.200453 0.119 Uiso 0.394(18) 1 calc R U P D 2
H28E H 0.979033 0.914701 0.265500 0.119 Uiso 0.394(18) 1 calc R U P D 2
H28F H 0.899868 1.027730 0.260829 0.119 Uiso 0.394(18) 1 calc R U P D 2
Si1A Si 0.5357(6) 0.5116(5) 0.3489(5) 0.0915(17) Uani 0.311(6) 1 d D U P A 2
C57A C 0.590(2) 0.5852(17) 0.2636(10) 0.081(4) Uani 0.311(6) 1 d D U P A 2
H57C H 0.530740 0.612420 0.228081 0.098 Uiso 0.311(6) 1 calc R U P A 2
H57D H 0.643639 0.530920 0.245962 0.098 Uiso 0.311(6) 1 calc R U P A 2
C58A C 0.5368(18) 0.3806(11) 0.3445(12) 0.136(6) Uani 0.311(6) 1 d D U P A 2
H58D H 0.520381 0.384289 0.294631 0.204 Uiso 0.311(6) 1 calc R U P A 2
H58E H 0.483892 0.358893 0.378137 0.204 Uiso 0.311(6) 1 calc R U P A 2
H58F H 0.606755 0.330785 0.358492 0.204 Uiso 0.311(6) 1 calc R U P A 2
C59A C 0.3961(13) 0.5758(17) 0.3729(13) 0.131(7) Uani 0.311(6) 1 d D U P A 2
H59D H 0.395714 0.618671 0.404902 0.197 Uiso 0.311(6) 1 calc R U P A 2
H59E H 0.363195 0.523230 0.398050 0.197 Uiso 0.311(6) 1 calc R U P A 2
H59F H 0.356499 0.618877 0.328128 0.197 Uiso 0.311(6) 1 calc R U P A 2
C60A C 0.6068(15) 0.4841(16) 0.4364(8) 0.127(6) Uani 0.311(6) 1 d D U P A 2
H60D H 0.682851 0.455527 0.429406 0.191 Uiso 0.311(6) 1 calc R U P A 2
H60E H 0.582547 0.434295 0.474894 0.191 Uiso 0.311(6) 1 calc R U P A 2
H60F H 0.592113 0.547954 0.450724 0.191 Uiso 0.311(6) 1 calc R U P A 2
N2A N 0.7390(11) 0.4829(10) 0.0259(7) 0.111(2) Uani 0.420(5) 1 d D U P C 2
C10A C 0.7324(18) 0.5890(12) 0.0294(15) 0.097(3) Uani 0.420(5) 1 d D U P C 2
H10C H 0.733838 0.632558 -0.021147 0.117 Uiso 0.420(5) 1 calc R U P C 2
H10D H 0.663636 0.619250 0.050870 0.117 Uiso 0.420(5) 1 calc R U P C 2
C11A C 0.6677(12) 0.4986(10) -0.0353(8) 0.127(3) Uani 0.420(5) 1 d D U P C 2
H11C H 0.689581 0.540390 -0.081227 0.153 Uiso 0.420(5) 1 calc R U P C 2
H11D H 0.594243 0.535693 -0.024535 0.153 Uiso 0.420(5) 1 calc R U P C 2
C12A C 0.6742(15) 0.3930(11) -0.0441(10) 0.145(3) Uani 0.420(5) 1 d D U P C 2
H12C H 0.601707 0.392185 -0.049299 0.174 Uiso 0.420(5) 1 calc R U P C 2
H12D H 0.712374 0.384635 -0.089850 0.174 Uiso 0.420(5) 1 calc R U P C 2
C13A C 0.7282(17) 0.3018(13) 0.0181(10) 0.151(3) Uani 0.420(5) 1 d D U P C 2
H13C H 0.805038 0.283640 0.008678 0.182 Uiso 0.420(5) 1 calc R U P C 2
H13D H 0.706294 0.242945 0.015540 0.182 Uiso 0.420(5) 1 calc R U P C 2
C14A C 0.7108(18) 0.3102(12) 0.0982(10) 0.155(3) Uani 0.420(5) 1 d D U P C 2
H14C H 0.767967 0.256730 0.130105 0.186 Uiso 0.420(5) 1 calc R U P C 2
H14D H 0.642675 0.300038 0.116774 0.186 Uiso 0.420(5) 1 calc R U P C 2
C15A C 0.7109(16) 0.4225(11) 0.0981(9) 0.136(3) Uani 0.420(5) 1 d D U P C 2
H15C H 0.639987 0.461154 0.112305 0.164 Uiso 0.420(5) 1 calc R U P C 2
H15D H 0.761767 0.415271 0.135264 0.164 Uiso 0.420(5) 1 calc R U P C 2
N5A N 0.3243(6) 0.8957(7) 0.4128(7) 0.0538(17) Uani 0.591(13) 1 d D U P E 2
C38A C 0.4322(6) 0.8253(7) 0.4377(6) 0.056(2) Uani 0.591(13) 1 d D U P E 2
H38C H 0.445447 0.761971 0.422033 0.068 Uiso 0.591(13) 1 calc R U P E 2
H38D H 0.433975 0.805307 0.491808 0.068 Uiso 0.591(13) 1 calc R U P E 2
C39A C 0.2964(8) 0.9945(8) 0.4284(7) 0.073(2) Uani 0.591(13) 1 d D U P E 2
H39C H 0.350977 1.027759 0.408208 0.088 Uiso 0.591(13) 1 calc R U P E 2
H39D H 0.294112 0.984305 0.481947 0.088 Uiso 0.591(13) 1 calc R U P E 2
C40A C 0.1868(7) 1.0662(7) 0.3945(7) 0.087(2) Uani 0.591(13) 1 d D U P E 2
H40C H 0.166321 1.130558 0.409945 0.105 Uiso 0.591(13) 1 calc R U P E 2
H40D H 0.191748 1.084594 0.340582 0.105 Uiso 0.591(13) 1 calc R U P E 2
C41A C 0.1021(8) 1.0123(8) 0.4193(7) 0.088(2) Uani 0.591(13) 1 d D U P E 2
H41C H 0.079241 1.017404 0.469164 0.106 Uiso 0.591(13) 1 calc R U P E 2
H41D H 0.040146 1.049808 0.386590 0.106 Uiso 0.591(13) 1 calc R U P E 2
C42A C 0.1368(6) 0.9007(7) 0.4196(6) 0.074(2) Uani 0.591(13) 1 d D U P E 2
H42C H 0.140878 0.894844 0.368896 0.089 Uiso 0.591(13) 1 calc R U P E 2
H42D H 0.085236 0.867473 0.446721 0.089 Uiso 0.591(13) 1 calc R U P E 2
C43A C 0.2455(6) 0.8476(7) 0.4563(6) 0.0684(19) Uani 0.591(13) 1 d D U P E 2
H43C H 0.241338 0.854872 0.506642 0.082 Uiso 0.591(13) 1 calc R U P E 2
H43D H 0.268216 0.773312 0.459227 0.082 Uiso 0.591(13) 1 calc R U P E 2
C61A C 0.4848(11) 0.8443(17) 0.1078(7) 0.093(3) Uani 0.358(8) 1 d D U P B 2
H61C H 0.521953 0.781605 0.091858 0.112 Uiso 0.358(8) 1 calc R U P B 2
H61D H 0.515446 0.899398 0.082255 0.112 Uiso 0.358(8) 1 calc R U P B 2
C62A C 0.3646(10) 0.8790(15) 0.0932(8) 0.108(3) Uani 0.358(8) 1 d D U P B 2
H62C H 0.336308 0.954960 0.075911 0.130 Uiso 0.358(8) 1 calc R U P B 2
H62D H 0.349983 0.849475 0.055697 0.130 Uiso 0.358(8) 1 calc R U P B 2
C63A C 0.3148(12) 0.8396(18) 0.1656(9) 0.102(3) Uani 0.358(8) 1 d D U P B 2
H63C H 0.303893 0.773417 0.167920 0.122 Uiso 0.358(8) 1 calc R U P B 2
H63D H 0.245578 0.889856 0.171244 0.122 Uiso 0.358(8) 1 calc R U P B 2
C64A C 0.3913(11) 0.825(2) 0.2264(9) 0.089(3) Uani 0.358(8) 1 d D U P B 2
H64C H 0.366486 0.882581 0.249341 0.107 Uiso 0.358(8) 1 calc R U P B 2
H64D H 0.398071 0.759593 0.264580 0.107 Uiso 0.358(8) 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 C57 2.389(6) . ?
Er1 O1 2.385(3) . ?
Er1 N3 2.606(3) . ?
Er1 N6 2.474(2) . ?
Er1 C1 2.456(3) . ?
Er1 C29 2.442(3) . ?
Er1 C57A 2.375(13) . ?
Si1 C57 1.875(6) . ?
Si1 C58 1.851(8) . ?
Si1 C59 1.839(9) . ?
Si1 C60 1.839(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
O1 C61 1.457(8) . ?
O1 C64 1.475(8) . ?
O1 C61A 1.474(12) . ?
O1 C64A 1.427(12) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.463(10) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.534(10) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.520(9) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
N1 C1 1.379(4) . ?
N1 C8 1.383(5) . ?
N1 C9 1.458(5) . ?
N3 C16 1.296(4) . ?
N3 C17 1.442(4) . ?
N4 C29 1.370(4) . ?
N4 C36 1.397(4) . ?
N4 C37 1.456(4) . ?
N6 C44 1.297(4) . ?
N6 C45 1.449(4) . ?
C1 C2 1.393(5) . ?
C2 C3 1.451(4) . ?
C2 C16 1.427(4) . ?
C3 C4 1.395(6) . ?
C3 C8 1.395(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.361(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.398(5) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10 1.497(10) . ?
C9 C10A 1.477(13) . ?
N2 C10 1.4800(11) . ?
N2 C11 1.4790(10) . ?
N2 C15 1.4796(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.5397(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.5402(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.5395(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.5397(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C17 C18 1.415(9) . ?
C17 C22 1.396(9) . ?
C17 C18A 1.391(12) . ?
C17 C22A 1.444(12) . ?
C18 C19 1.425(10) . ?
C18 C23 1.505(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.334(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(9) . ?
C22 C26 1.508(9) . ?
C23 H23 0.9800 . ?
C23 C24 1.537(11) . ?
C23 C25 1.530(11) . ?
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 H26 0.9800 . ?
C26 C27 1.524(10) . ?
C26 C28 1.552(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.408(4) . ?
C30 C31 1.442(4) . ?
C30 C44 1.421(4) . ?
C31 C32 1.399(5) . ?
C31 C36 1.407(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.367(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.395(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.383(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 C38 1.542(11) . ?
C37 C38A 1.523(9) . ?
N5 C38 1.4799(10) . ?
N5 C39 1.4796(11) . ?
N5 C43 1.4797(11) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.5396(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.5397(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.5396(11) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.5397(11) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44 0.9300 . ?
C45 C46 1.406(5) . ?
C45 C50 1.394(5) . ?
C46 C47 1.383(5) . ?
C46 C51 1.500(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.355(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.371(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.412(5) . ?
C50 C54 1.500(6) . ?
C51 H51 0.9800 . ?
C51 C52 1.534(6) . ?
C51 C53 1.540(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54 0.9800 . ?
C54 C55 1.538(7) . ?
C54 C56 1.532(8) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C18A C19A 1.408(13) . ?
C18A C23A 1.497(14) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.342(15) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.362(14) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.403(13) . ?
C22A C26A 1.511(13) . ?
C23A H23A 0.9800 . ?
C23A C24A 1.528(14) . ?
C23A C25A 1.511(13) . ?
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 H26A 0.9800 . ?
C26A C27A 1.547(13) . ?
C26A C28A 1.549(13) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
Si1A C57A 1.854(12) . ?
Si1A C58A 1.852(12) . ?
Si1A C59A 1.839(12) . ?
Si1A C60A 1.840(12) . ?
C57A H57C 0.9700 . ?
C57A H57D 0.9700 . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
N2A C10A 1.478(12) . ?
N2A C11A 1.467(12) . ?
N2A C15A 1.462(13) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.505(12) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.484(13) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.526(13) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.570(12) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
N5A C38A 1.465(7) . ?
N5A C39A 1.417(8) . ?
N5A C43A 1.476(8) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C39A C40A 1.531(9) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.507(9) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C41A C42A 1.476(9) . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C42A C43A 1.503(8) . ?
C43A H43C 0.9700 . ?
C43A H43D 0.9700 . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C61A C62A 1.519(13) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C62A C63A 1.489(13) . ?
C63A H63C 0.9700 . ?
C63A H63D 0.9700 . ?
C63A C64A 1.512(13) . ?
C64A H64C 0.9700 . ?
C64A H64D 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
C57 Er1 N3 156.3(3) . . ?
C57 Er1 N6 92.3(3) . . ?
C57 Er1 C1 106.3(2) . . ?
C57 Er1 C29 107.6(2) . . ?
O1 Er1 C57 80.6(3) . . ?
O1 Er1 N3 76.46(9) . . ?
O1 Er1 N6 172.94(9) . . ?
O1 Er1 C1 93.61(10) . . ?
O1 Er1 C29 109.94(10) . . ?
N6 Er1 N3 110.51(9) . . ?
C1 Er1 N3 69.73(10) . . ?
C1 Er1 N6 87.94(10) . . ?
C29 Er1 N3 85.94(9) . . ?
C29 Er1 N6 72.48(9) . . ?
C29 Er1 C1 141.24(10) . . ?
C57A Er1 O1 81.0(7) . . ?
C57A Er1 N3 157.5(7) . . ?
C57A Er1 N6 92.0(7) . . ?
C57A Er1 C1 113.2(5) . . ?
C57A Er1 C29 100.9(4) . . ?
C58 Si1 C57 111.2(5) . . ?
C59 Si1 C57 111.8(5) . . ?
C59 Si1 C58 111.1(6) . . ?
C60 Si1 C57 115.3(5) . . ?
C60 Si1 C58 109.1(6) . . ?
C60 Si1 C59 97.7(7) . . ?
Er1 C57 H57A 102.1 . . ?
Er1 C57 H57B 102.1 . . ?
Si1 C57 Er1 139.7(5) . . ?
Si1 C57 H57A 102.1 . . ?
Si1 C57 H57B 102.1 . . ?
H57A C57 H57B 104.8 . . ?
Si1 C58 H58A 109.5 . . ?
Si1 C58 H58B 109.5 . . ?
Si1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si1 C60 H60A 109.5 . . ?
Si1 C60 H60B 109.5 . . ?
Si1 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 O1 Er1 126.1(4) . . ?
C61 O1 C64 109.3(5) . . ?
C64 O1 Er1 115.3(4) . . ?
C61A O1 Er1 114.6(6) . . ?
C64A O1 Er1 126.1(8) . . ?
C64A O1 C61A 113.6(8) . . ?
O1 C61 H61A 110.6 . . ?
O1 C61 H61B 110.6 . . ?
O1 C61 C62 105.5(7) . . ?
H61A C61 H61B 108.8 . . ?
C62 C61 H61A 110.6 . . ?
C62 C61 H61B 110.6 . . ?
C61 C62 H62A 110.6 . . ?
C61 C62 H62B 110.6 . . ?
C61 C62 C63 105.7(7) . . ?
H62A C62 H62B 108.7 . . ?
C63 C62 H62A 110.6 . . ?
C63 C62 H62B 110.6 . . ?
C62 C63 H63A 111.4 . . ?
C62 C63 H63B 111.4 . . ?
H63A C63 H63B 109.2 . . ?
C64 C63 C62 102.0(7) . . ?
C64 C63 H63A 111.4 . . ?
C64 C63 H63B 111.4 . . ?
O1 C64 C63 106.5(6) . . ?
O1 C64 H64A 110.4 . . ?
O1 C64 H64B 110.4 . . ?
C63 C64 H64A 110.4 . . ?
C63 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
C1 N1 C8 111.7(3) . . ?
C1 N1 C9 123.4(3) . . ?
C8 N1 C9 124.9(3) . . ?
C16 N3 Er1 111.2(2) . . ?
C16 N3 C17 117.2(3) . . ?
C17 N3 Er1 131.5(2) . . ?
C29 N4 C36 112.2(2) . . ?
C29 N4 C37 124.2(3) . . ?
C36 N4 C37 123.6(3) . . ?
C44 N6 Er1 111.28(19) . . ?
C44 N6 C45 117.7(3) . . ?
C45 N6 Er1 130.93(19) . . ?
N1 C1 Er1 141.6(2) . . ?
N1 C1 C2 105.4(3) . . ?
C2 C1 Er1 112.9(2) . . ?
C1 C2 C3 109.7(3) . . ?
C1 C2 C16 123.0(3) . . ?
C16 C2 C3 127.2(3) . . ?
C4 C3 C2 135.1(4) . . ?
C8 C3 C2 105.1(3) . . ?
C8 C3 C4 119.6(3) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(5) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(4) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 121.2 . . ?
C6 C7 C8 117.6(5) . . ?
C8 C7 H7 121.2 . . ?
N1 C8 C3 108.1(3) . . ?
N1 C8 C7 130.3(4) . . ?
C3 C8 C7 121.6(4) . . ?
N1 C9 H9AA 109.1 . . ?
N1 C9 H9AB 109.1 . . ?
N1 C9 H9BC 109.5 . . ?
N1 C9 H9BD 109.5 . . ?
N1 C9 C10 112.6(5) . . ?
N1 C9 C10A 110.9(7) . . ?
H9AA C9 H9AB 107.8 . . ?
H9BC C9 H9BD 108.1 . . ?
C10 C9 H9AA 109.1 . . ?
C10 C9 H9AB 109.1 . . ?
C10A C9 H9BC 109.5 . . ?
C10A C9 H9BD 109.5 . . ?
C11 N2 C10 111.4(10) . . ?
C11 N2 C15 112.0(8) . . ?
C15 N2 C10 110.2(8) . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
N2 C10 C9 108.8(7) . . ?
N2 C10 H10A 109.9 . . ?
N2 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N2 C11 H11A 110.8 . . ?
N2 C11 H11B 110.8 . . ?
N2 C11 C12 104.8(7) . . ?
H11A C11 H11B 108.9 . . ?
C12 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C11 C12 C13 109.2(7) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C12 C13 H13A 110.9 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 C12 104.4(7) . . ?
C14 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
C13 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
C13 C14 C15 107.2(7) . . ?
H14A C14 H14B 108.5 . . ?
C15 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
N2 C15 C14 113.3(8) . . ?
N2 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N3 C16 C2 123.2(3) . . ?
N3 C16 H16 118.4 . . ?
C2 C16 H16 118.4 . . ?
N3 C17 C22A 111.7(7) . . ?
C18 C17 N3 116.2(6) . . ?
C22 C17 N3 122.9(5) . . ?
C22 C17 C18 120.9(6) . . ?
C18A C17 N3 127.7(8) . . ?
C18A C17 C22A 120.2(9) . . ?
C17 C18 C19 117.3(8) . . ?
C17 C18 C23 125.8(8) . . ?
C19 C18 C23 116.9(8) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.5(9) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(8) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(8) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 C26 119.4(7) . . ?
C21 C22 C17 118.2(8) . . ?
C21 C22 C26 122.3(8) . . ?
C18 C23 H23 108.2 . . ?
C18 C23 C24 112.1(10) . . ?
C18 C23 C25 113.7(9) . . ?
C24 C23 H23 108.2 . . ?
C25 C23 H23 108.2 . . ?
C25 C23 C24 106.4(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.8 . . ?
C22 C26 C27 112.2(8) . . ?
C22 C26 C28 108.6(7) . . ?
C27 C26 H26 107.8 . . ?
C27 C26 C28 112.5(9) . . ?
C28 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 Er1 146.0(2) . . ?
N4 C29 C30 105.1(3) . . ?
C30 C29 Er1 108.7(2) . . ?
C29 C30 C31 110.0(3) . . ?
C29 C30 C44 123.2(3) . . ?
C44 C30 C31 126.8(3) . . ?
C32 C31 C30 136.0(3) . . ?
C32 C31 C36 118.6(3) . . ?
C36 C31 C30 105.4(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.9(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 121.2 . . ?
C36 C35 C34 117.5(3) . . ?
C36 C35 H35 121.2 . . ?
N4 C36 C31 107.3(3) . . ?
C35 C36 N4 130.4(3) . . ?
C35 C36 C31 122.2(3) . . ?
N4 C37 H37A 108.7 . . ?
N4 C37 H37B 108.7 . . ?
N4 C37 H37C 110.2 . . ?
N4 C37 H37D 110.2 . . ?
N4 C37 C38 114.2(5) . . ?
N4 C37 C38A 107.5(4) . . ?
H37A C37 H37B 107.6 . . ?
H37C C37 H37D 108.5 . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
C38A C37 H37C 110.2 . . ?
C38A C37 H37D 110.2 . . ?
C39 N5 C38 111.4(9) . . ?
C39 N5 C43 114.1(10) . . ?
C43 N5 C38 115.3(10) . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
N5 C38 C37 107.9(8) . . ?
N5 C38 H38A 110.1 . . ?
N5 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
N5 C39 H39A 109.5 . . ?
N5 C39 H39B 109.5 . . ?
N5 C39 C40 110.5(9) . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C39 C40 C41 110.0(9) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C40 C41 H41A 112.1 . . ?
C40 C41 H41B 112.1 . . ?
H41A C41 H41B 109.7 . . ?
C42 C41 C40 98.3(10) . . ?
C42 C41 H41A 112.1 . . ?
C42 C41 H41B 112.1 . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C41 C42 C43 111.6(9) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
N5 C43 C42 114.7(8) . . ?
N5 C43 H43A 108.6 . . ?
N5 C43 H43B 108.6 . . ?
C42 C43 H43A 108.6 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
N6 C44 C30 123.4(3) . . ?
N6 C44 H44 118.3 . . ?
C30 C44 H44 118.3 . . ?
C46 C45 N6 117.7(3) . . ?
C50 C45 N6 120.6(3) . . ?
C50 C45 C46 121.7(3) . . ?
C45 C46 C51 121.4(3) . . ?
C47 C46 C45 117.8(4) . . ?
C47 C46 C51 120.6(4) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.7(4) . . ?
C48 C47 H47 119.1 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.6(4) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.8(4) . . ?
C50 C49 H49 119.6 . . ?
C45 C50 C49 117.3(4) . . ?
C45 C50 C54 122.9(3) . . ?
C49 C50 C54 119.7(4) . . ?
C46 C51 H51 107.8 . . ?
C46 C51 C52 109.5(4) . . ?
C46 C51 C53 114.5(4) . . ?
C52 C51 H51 107.8 . . ?
C52 C51 C53 109.2(4) . . ?
C53 C51 H51 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 107.5 . . ?
C50 C54 C55 110.7(4) . . ?
C50 C54 C56 113.6(5) . . ?
C55 C54 H54 107.5 . . ?
C56 C54 H54 107.5 . . ?
C56 C54 C55 109.6(5) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C17 C18A C19A 116.3(12) . . ?
C17 C18A C23A 117.6(12) . . ?
C19A C18A C23A 126.1(12) . . ?
C18A C19A H19A 118.1 . . ?
C20A C19A C18A 123.8(12) . . ?
C20A C19A H19A 118.1 . . ?
C19A C20A H20A 119.4 . . ?
C19A C20A C21A 121.2(12) . . ?
C21A C20A H20A 119.4 . . ?
C20A C21A H21A 120.4 . . ?
C20A C21A C22A 119.1(13) . . ?
C22A C21A H21A 120.4 . . ?
C17 C22A C26A 126.2(11) . . ?
C21A C22A C17 119.3(11) . . ?
C21A C22A C26A 114.3(11) . . ?
C18A C23A H23A 106.2 . . ?
C18A C23A C24A 112.8(15) . . ?
C18A C23A C25A 114.1(14) . . ?
C24A C23A H23A 106.2 . . ?
C25A C23A H23A 106.2 . . ?
C25A C23A C24A 110.7(13) . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C22A C26A H26A 107.5 . . ?
C22A C26A C27A 116.1(12) . . ?
C22A C26A C28A 110.2(11) . . ?
C27A C26A H26A 107.5 . . ?
C27A C26A C28A 107.7(13) . . ?
C28A C26A H26A 107.5 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C58A Si1A C57A 113.3(8) . . ?
C59A Si1A C57A 115.7(8) . . ?
C59A Si1A C58A 104.5(8) . . ?
C59A Si1A C60A 101.7(8) . . ?
C60A Si1A C57A 116.1(8) . . ?
C60A Si1A C58A 103.9(7) . . ?
Er1 C57A H57C 104.1 . . ?
Er1 C57A H57D 104.1 . . ?
Si1A C57A Er1 132.6(9) . . ?
Si1A C57A H57C 104.1 . . ?
Si1A C57A H57D 104.1 . . ?
H57C C57A H57D 105.5 . . ?
Si1A C58A H58D 109.5 . . ?
Si1A C58A H58E 109.5 . . ?
Si1A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
Si1A C59A H59D 109.5 . . ?
Si1A C59A H59E 109.5 . . ?
Si1A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
Si1A C60A H60D 109.5 . . ?
Si1A C60A H60E 109.5 . . ?
Si1A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C11A N2A C10A 106.1(10) . . ?
C15A N2A C10A 110.2(14) . . ?
C15A N2A C11A 114.0(12) . . ?
C9 C10A N2A 115.4(12) . . ?
C9 C10A H10C 108.4 . . ?
C9 C10A H10D 108.4 . . ?
N2A C10A H10C 108.4 . . ?
N2A C10A H10D 108.4 . . ?
H10C C10A H10D 107.5 . . ?
N2A C11A H11C 109.9 . . ?
N2A C11A H11D 109.9 . . ?
N2A C11A C12A 108.8(11) . . ?
H11C C11A H11D 108.3 . . ?
C12A C11A H11C 109.9 . . ?
C12A C11A H11D 109.9 . . ?
C11A C12A H12C 108.5 . . ?
C11A C12A H12D 108.5 . . ?
H12C C12A H12D 107.5 . . ?
C13A C12A C11A 115.1(12) . . ?
C13A C12A H12C 108.5 . . ?
C13A C12A H12D 108.5 . . ?
C12A C13A H13C 107.4 . . ?
C12A C13A H13D 107.4 . . ?
C12A C13A C14A 119.6(15) . . ?
H13C C13A H13D 106.9 . . ?
C14A C13A H13C 107.4 . . ?
C14A C13A H13D 107.4 . . ?
C13A C14A H14C 110.1 . . ?
C13A C14A H14D 110.1 . . ?
C13A C14A C15A 107.8(12) . . ?
H14C C14A H14D 108.5 . . ?
C15A C14A H14C 110.1 . . ?
C15A C14A H14D 110.1 . . ?
N2A C15A C14A 113.5(12) . . ?
N2A C15A H15C 108.9 . . ?
N2A C15A H15D 108.9 . . ?
C14A C15A H15C 108.9 . . ?
C14A C15A H15D 108.9 . . ?
H15C C15A H15D 107.7 . . ?
C38A N5A C43A 107.8(7) . . ?
C39A N5A C38A 114.7(8) . . ?
C39A N5A C43A 103.5(9) . . ?
C37 C38A H38C 108.6 . . ?
C37 C38A H38D 108.6 . . ?
N5A C38A C37 114.7(6) . . ?
N5A C38A H38C 108.6 . . ?
N5A C38A H38D 108.6 . . ?
H38C C38A H38D 107.6 . . ?
N5A C39A H39C 109.4 . . ?
N5A C39A H39D 109.4 . . ?
N5A C39A C40A 111.1(8) . . ?
H39C C39A H39D 108.0 . . ?
C40A C39A H39C 109.4 . . ?
C40A C39A H39D 109.4 . . ?
C39A C40A H40C 109.5 . . ?
C39A C40A H40D 109.5 . . ?
H40C C40A H40D 108.1 . . ?
C41A C40A C39A 110.6(7) . . ?
C41A C40A H40C 109.5 . . ?
C41A C40A H40D 109.5 . . ?
C40A C41A H41C 108.5 . . ?
C40A C41A H41D 108.5 . . ?
H41C C41A H41D 107.5 . . ?
C42A C41A C40A 114.9(8) . . ?
C42A C41A H41C 108.5 . . ?
C42A C41A H41D 108.5 . . ?
C41A C42A H42C 110.0 . . ?
C41A C42A H42D 110.0 . . ?
C41A C42A C43A 108.5(7) . . ?
H42C C42A H42D 108.4 . . ?
C43A C42A H42C 110.0 . . ?
C43A C42A H42D 110.0 . . ?
N5A C43A C42A 109.6(6) . . ?
N5A C43A H43C 109.7 . . ?
N5A C43A H43D 109.7 . . ?
C42A C43A H43C 109.7 . . ?
C42A C43A H43D 109.7 . . ?
H43C C43A H43D 108.2 . . ?
O1 C61A H61C 111.1 . . ?
O1 C61A H61D 111.1 . . ?
O1 C61A C62A 103.3(9) . . ?
H61C C61A H61D 109.1 . . ?
C62A C61A H61C 111.1 . . ?
C62A C61A H61D 111.1 . . ?
C61A C62A H62C 110.5 . . ?
C61A C62A H62D 110.5 . . ?
H62C C62A H62D 108.7 . . ?
C63A C62A C61A 106.2(11) . . ?
C63A C62A H62C 110.5 . . ?
C63A C62A H62D 110.5 . . ?
C62A C63A H63C 110.3 . . ?
C62A C63A H63D 110.3 . . ?
C62A C63A C64A 107.0(11) . . ?
H63C C63A H63D 108.6 . . ?
C64A C63A H63C 110.3 . . ?
C64A C63A H63D 110.3 . . ?
O1 C64A C63A 104.7(10) . . ?
O1 C64A H64C 110.8 . . ?
O1 C64A H64D 110.8 . . ?
C63A C64A H64C 110.8 . . ?
C63A C64A H64D 110.8 . . ?
H64C C64A H64D 108.9 . . ?

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 O1 C61 C62 127.1(7) . . . . ?
Er1 O1 C64 C63 -152.3(6) . . . . ?
Er1 O1 C61A C62A 164.4(10) . . . . ?
Er1 O1 C64A C63A -146.8(12) . . . . ?
Er1 N3 C16 C2 2.5(4) . . . . ?
Er1 N3 C17 C18 -96.5(7) . . . . ?
Er1 N3 C17 C22 84.6(6) . . . . ?
Er1 N3 C17 C18A -92.0(12) . . . . ?
Er1 N3 C17 C22A 80.9(7) . . . . ?
Er1 N6 C44 C30 -6.7(4) . . . . ?
Er1 N6 C45 C46 84.8(3) . . . . ?
Er1 N6 C45 C50 -94.5(3) . . . . ?
Er1 C1 C2 C3 176.5(2) . . . . ?
Er1 C1 C2 C16 -0.7(4) . . . . ?
Er1 C29 C30 C31 -174.9(2) . . . . ?
Er1 C29 C30 C44 8.9(4) . . . . ?
C58 Si1 C57 Er1 -84.8(10) . . . . ?
C59 Si1 C57 Er1 150.5(8) . . . . ?
C60 Si1 C57 Er1 40.1(12) . . . . ?
O1 C61 C62 C63 31.4(11) . . . . ?
O1 C61A C62A C63A -20(2) . . . . ?
C61 O1 C64 C63 -3.5(11) . . . . ?
C61 C62 C63 C64 -32.8(11) . . . . ?
C62 C63 C64 O1 21.8(11) . . . . ?
C64 O1 C61 C62 -17.5(11) . . . . ?
N1 C1 C2 C3 -0.2(4) . . . . ?
N1 C1 C2 C16 -177.4(3) . . . . ?
N1 C9 C10 N2 -166.7(9) . . . . ?
N1 C9 C10A N2A 175.6(15) . . . . ?
N3 C17 C18 C19 178.1(7) . . . . ?
N3 C17 C18 C23 -4.0(13) . . . . ?
N3 C17 C22 C21 -177.1(6) . . . . ?
N3 C17 C22 C26 6.6(9) . . . . ?
N3 C17 C18A C19A 173.9(8) . . . . ?
N3 C17 C18A C23A -5(2) . . . . ?
N3 C17 C22A C21A -176.1(9) . . . . ?
N3 C17 C22A C26A 8.9(12) . . . . ?
N4 C29 C30 C31 1.1(4) . . . . ?
N4 C29 C30 C44 -175.0(3) . . . . ?
N4 C37 C38 N5 -143.4(8) . . . . ?
N4 C37 C38A N5A -164.7(8) . . . . ?
N6 C45 C46 C47 -176.2(3) . . . . ?
N6 C45 C46 C51 8.3(5) . . . . ?
N6 C45 C50 C49 177.3(3) . . . . ?
N6 C45 C50 C54 -6.3(5) . . . . ?
C1 N1 C8 C3 0.3(4) . . . . ?
C1 N1 C8 C7 178.7(4) . . . . ?
C1 N1 C9 C10 86.5(10) . . . . ?
C1 N1 C9 C10A 94.8(14) . . . . ?
C1 C2 C3 C4 -174.6(4) . . . . ?
C1 C2 C3 C8 0.3(4) . . . . ?
C1 C2 C16 N3 -1.4(5) . . . . ?
C2 C3 C4 C5 177.1(4) . . . . ?
C2 C3 C8 N1 -0.4(4) . . . . ?
C2 C3 C8 C7 -178.9(4) . . . . ?
C3 C2 C16 N3 -178.1(3) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C4 C3 C8 N1 175.6(3) . . . . ?
C4 C3 C8 C7 -3.0(6) . . . . ?
C4 C5 C6 C7 -2.3(9) . . . . ?
C5 C6 C7 C8 2.0(8) . . . . ?
C6 C7 C8 N1 -177.6(4) . . . . ?
C6 C7 C8 C3 0.7(7) . . . . ?
C8 N1 C1 Er1 -175.1(3) . . . . ?
C8 N1 C1 C2 -0.1(4) . . . . ?
C8 N1 C9 C10 -92.7(10) . . . . ?
C8 N1 C9 C10A -84.4(14) . . . . ?
C8 C3 C4 C5 2.7(6) . . . . ?
C9 N1 C1 Er1 5.6(6) . . . . ?
C9 N1 C1 C2 -179.3(3) . . . . ?
C9 N1 C8 C3 179.5(3) . . . . ?
C9 N1 C8 C7 -2.1(6) . . . . ?
N2 C11 C12 C13 67.8(11) . . . . ?
C10 N2 C11 C12 176.8(8) . . . . ?
C10 N2 C15 C14 -178.5(11) . . . . ?
C11 N2 C10 C9 -90.9(14) . . . . ?
C11 N2 C15 C14 56.9(13) . . . . ?
C11 C12 C13 C14 -69.9(10) . . . . ?
C12 C13 C14 C15 60.8(10) . . . . ?
C13 C14 C15 N2 -56.5(13) . . . . ?
C15 N2 C10 C9 144.2(12) . . . . ?
C15 N2 C11 C12 -59.3(11) . . . . ?
C16 N3 C17 C18 87.0(8) . . . . ?
C16 N3 C17 C22 -91.9(6) . . . . ?
C16 N3 C17 C18A 91.6(12) . . . . ?
C16 N3 C17 C22A -95.5(7) . . . . ?
C16 C2 C3 C4 2.4(7) . . . . ?
C16 C2 C3 C8 177.4(3) . . . . ?
C17 N3 C16 C2 179.7(3) . . . . ?
C17 C18 C19 C20 1.0(13) . . . . ?
C17 C18 C23 C24 -87.8(14) . . . . ?
C17 C18 C23 C25 151.5(13) . . . . ?
C17 C22 C26 C27 -141.7(9) . . . . ?
C17 C22 C26 C28 93.3(11) . . . . ?
C17 C18A C19A C20A 0.1(19) . . . . ?
C17 C18A C23A C24A -92.2(19) . . . . ?
C17 C18A C23A C25A 140(2) . . . . ?
C17 C22A C26A C27A -146.2(14) . . . . ?
C17 C22A C26A C28A 91.1(16) . . . . ?
C18 C17 C22 C21 4.0(12) . . . . ?
C18 C17 C22 C26 -172.2(9) . . . . ?
C18 C19 C20 C21 -0.1(10) . . . . ?
C19 C18 C23 C24 90.1(11) . . . . ?
C19 C18 C23 C25 -30.6(15) . . . . ?
C19 C20 C21 C22 1.2(12) . . . . ?
C20 C21 C22 C17 -3.2(13) . . . . ?
C20 C21 C22 C26 173.0(8) . . . . ?
C21 C22 C26 C27 42.2(11) . . . . ?
C21 C22 C26 C28 -82.8(11) . . . . ?
C22 C17 C18 C19 -3.0(14) . . . . ?
C22 C17 C18 C23 174.9(9) . . . . ?
C23 C18 C19 C20 -177.1(7) . . . . ?
C29 N4 C36 C31 0.3(4) . . . . ?
C29 N4 C36 C35 178.0(3) . . . . ?
C29 N4 C37 C38 113.9(7) . . . . ?
C29 N4 C37 C38A 97.4(6) . . . . ?
C29 C30 C31 C32 -180.0(4) . . . . ?
C29 C30 C31 C36 -1.0(4) . . . . ?
C29 C30 C44 N6 -1.6(5) . . . . ?
C30 C31 C32 C33 178.3(4) . . . . ?
C30 C31 C36 N4 0.4(4) . . . . ?
C30 C31 C36 C35 -177.5(3) . . . . ?
C31 C30 C44 N6 -177.1(3) . . . . ?
C31 C32 C33 C34 -0.7(7) . . . . ?
C32 C31 C36 N4 179.6(3) . . . . ?
C32 C31 C36 C35 1.7(5) . . . . ?
C32 C33 C34 C35 1.1(7) . . . . ?
C33 C34 C35 C36 0.0(6) . . . . ?
C34 C35 C36 N4 -178.8(3) . . . . ?
C34 C35 C36 C31 -1.4(5) . . . . ?
C36 N4 C29 Er1 172.4(3) . . . . ?
C36 N4 C29 C30 -0.9(4) . . . . ?
C36 N4 C37 C38 -63.6(7) . . . . ?
C36 N4 C37 C38A -80.1(6) . . . . ?
C36 C31 C32 C33 -0.6(6) . . . . ?
C37 N4 C29 Er1 -5.3(6) . . . . ?
C37 N4 C29 C30 -178.7(3) . . . . ?
C37 N4 C36 C31 178.1(3) . . . . ?
C37 N4 C36 C35 -4.2(5) . . . . ?
N5 C39 C40 C41 64.5(14) . . . . ?
C38 N5 C39 C40 -176.8(11) . . . . ?
C38 N5 C43 C42 170.2(12) . . . . ?
C39 N5 C38 C37 -75.1(14) . . . . ?
C39 N5 C43 C42 39.4(19) . . . . ?
C39 C40 C41 C42 -72.0(13) . . . . ?
C40 C41 C42 C43 65.4(12) . . . . ?
C41 C42 C43 N5 -53.1(16) . . . . ?
C43 N5 C38 C37 152.9(14) . . . . ?
C43 N5 C39 C40 -44.1(17) . . . . ?
C44 N6 C45 C46 -99.1(4) . . . . ?
C44 N6 C45 C50 81.6(4) . . . . ?
C44 C30 C31 C32 -4.0(7) . . . . ?
C44 C30 C31 C36 175.0(3) . . . . ?
C45 N6 C44 C30 176.5(3) . . . . ?
C45 C46 C47 C48 -2.5(6) . . . . ?
C45 C46 C51 C52 85.5(4) . . . . ?
C45 C46 C51 C53 -151.5(3) . . . . ?
C45 C50 C54 C55 -95.0(4) . . . . ?
C45 C50 C54 C56 141.2(4) . . . . ?
C46 C45 C50 C49 -2.0(5) . . . . ?
C46 C45 C50 C54 174.4(4) . . . . ?
C46 C47 C48 C49 0.9(7) . . . . ?
C47 C46 C51 C52 -89.8(5) . . . . ?
C47 C46 C51 C53 33.2(5) . . . . ?
C47 C48 C49 C50 0.2(7) . . . . ?
C48 C49 C50 C45 0.4(6) . . . . ?
C48 C49 C50 C54 -176.2(4) . . . . ?
C49 C50 C54 C55 81.4(5) . . . . ?
C49 C50 C54 C56 -42.5(6) . . . . ?
C50 C45 C46 C47 3.0(5) . . . . ?
C50 C45 C46 C51 -172.4(3) . . . . ?
C51 C46 C47 C48 173.0(4) . . . . ?
C18A C17 C22A C21A -2.6(17) . . . . ?
C18A C17 C22A C26A -177.6(13) . . . . ?
C18A C19A C20A C21A -0.7(14) . . . . ?
C19A C18A C23A C24A 88.9(19) . . . . ?
C19A C18A C23A C25A -39(2) . . . . ?
C19A C20A C21A C22A -0.4(17) . . . . ?
C20A C21A C22A C17 2.0(18) . . . . ?
C20A C21A C22A C26A 177.6(11) . . . . ?
C21A C22A C26A C27A 38.6(15) . . . . ?
C21A C22A C26A C28A -84.1(16) . . . . ?
C22A C17 C18A C19A 2(2) . . . . ?
C22A C17 C18A C23A -177.5(11) . . . . ?
C23A C18A C19A C20A 179.0(12) . . . . ?
C58A Si1A C57A Er1 -156.7(16) . . . . ?
C59A Si1A C57A Er1 83(2) . . . . ?
C60A Si1A C57A Er1 -37(2) . . . . ?
N2A C11A C12A C13A 13(2) . . . . ?
C10A N2A C11A C12A 177.6(17) . . . . ?
C10A N2A C15A C14A 177.4(15) . . . . ?
C11A N2A C10A C9 -164.1(18) . . . . ?
C11A N2A C15A C14A 58.2(19) . . . . ?
C11A C12A C13A C14A 38(3) . . . . ?
C12A C13A C14A C15A -40(3) . . . . ?
C13A C14A C15A N2A -7(2) . . . . ?
C15A N2A C10A C9 72(2) . . . . ?
C15A N2A C11A C12A -60.9(17) . . . . ?
N5A C39A C40A C41A 53.7(11) . . . . ?
C38A N5A C39A C40A 175.0(9) . . . . ?
C38A N5A C43A C42A -164.9(9) . . . . ?
C39A N5A C38A C37 -54.9(12) . . . . ?
C39A N5A C43A C42A 73.2(10) . . . . ?
C39A C40A C41A C42A -42.0(13) . . . . ?
C40A C41A C42A C43A 46.3(11) . . . . ?
C41A C42A C43A N5A -62.1(10) . . . . ?
C43A N5A C38A C37 -169.6(9) . . . . ?
C43A N5A C39A C40A -67.8(10) . . . . ?
C61A O1 C64A C63A 5(2) . . . . ?
C61A C62A C63A C64A 24(2) . . . . ?
C62A C63A C64A O1 -18(2) . . . . ?
C64A O1 C61A C62A 9(2) . . . . ?

_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 2348809'
loop_
_audit_author_name
_audit_author_address
'Weikang Wu'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H91 Dy N6 O Si'
_chemical_formula_sum            'C64 H91 Dy N6 O Si'
_chemical_formula_weight         1151.01
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.598(3)
_cell_length_b                   19.476(3)
_cell_length_c                   19.325(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.720(2)
_cell_angle_gamma                90
_cell_volume                     6226.0(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    300
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4496
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1158 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.6030.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72329
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         1.231
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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                9332
_reflns_number_total             14251
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.107
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         14251
_refine_ls_number_restraints     692
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.024
_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)+(0.0386P)²+3.9342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1035
_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
 N2-C11 \\sim N2-C11A \\sim N2-C15A \\sim N2-C15 \\sim N2-C10
 with sigma of 0.02
 Si1-C57 \\sim Si1A-C57 \\sim Si1A-C59A \\sim Si1-C58 \\sim Si1A-C60A \\sim
Si1-C60 \\sim Si1-C59 ~
 Si1A-C58A
 with sigma of 0.02
 C57-C58A \\sim C57-C59A \\sim C57-C60A
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A \\sim C13-C12 \\sim C13A-C12A \\sim C14-C13 \\sim
C14A-C13A \\sim C15A-C14A ~
 C15-C14
 with sigma of 0.02
 O1-C61 \\sim O1-C61A \\sim O1-C64A \\sim O1-C64
 with sigma of 0.02
 C62-C61 \\sim C62A-C61A \\sim C64A-C63A \\sim C64-C63 \\sim C63A-C62A \\sim
C63-C62
 with sigma of 0.02
 C56-C54 \\sim C56A-C54 \\sim C55-C54 \\sim C55A-C54
 with sigma of 0.02
 N5-C43A \\sim N5-C43 \\sim N5-C39A \\sim N5-C39 \\sim N5-C38
 with sigma of 0.02
 C43A-C42A \\sim C43-C42 \\sim C42-C41 \\sim C42A-C41A \\sim C41-C40 \\sim
C41A-C40A \\sim C40-C39 ~
 C40A-C39A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C57 \\sim Si1 \\sim C58 \\sim C59 \\sim C60 \\sim Si1A \\sim C58A \\sim C59A
\\sim C60A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C11A \\sim C12A
\\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O1 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C61A \\sim C62A \\sim C63A
\\sim C64A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C54 \\sim C55 \\sim C56 \\sim C55A \\sim C56A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N5 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C39A \\sim C40A
\\sim C41A \\sim C42A \\sim C43A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Same fragment restrains
{O1, C61A, C62A, C63A, C64A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1, C61, C62, C63, C64}
{N5, C39A, C40A, C41A, C42A, C43A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N5, C39, C40, C41, C42, C43}
{C54, C55A, C56A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C54, C55, C56}
{N2, C11A, C12A, C13A, C14A, C15A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N2, C11, C12, C13, C14, C15}
{C57, Si1A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C57, Si1, C58, C59, C60}
5. Others
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=
 Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=
 Sof(H15D)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(1)
 Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=
 Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=1-FVAR(2)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=
 Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=FVAR(2)
 Sof(H54A)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C56A)=Sof(H56D)=
 Sof(H56E)=Sof(H56F)=1-FVAR(3)
 Sof(H54)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=
 Sof(H56C)=FVAR(3)
 Sof(H57D)=Sof(H57C)=Sof(Si1A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=
 Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=
 Sof(H60F)=1-FVAR(4)
 Sof(H57B)=Sof(H57A)=Sof(Si1)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=
 Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(4)
 Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=
 Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=
 Sof(H43D)=1-FVAR(5)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(5)
 Fixed Z: C59(0.16451)
6.a Riding coordinates:
 C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F)
6.b Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C51(H51), C54(H54), C54(H54A)
6.c Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
  C9(H9A,H9B), C10(H10A,H10B), C37(H37A,H37B), C38(H38A,H38B), C57(H57B,H57A),
 C57(H57D,H57C), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,H41D), C42A(H42C,
 H42D), C43A(H43C,H43D), C11A(H11C,H11D), C12A(H12C,H12D), C13A(H13C,H13D),
 C14A(H14C,H14D), C15A(H15C,H15D), C61A(H61C,H61D), C62A(H62C,H62D), C63A(H63C,
 H63D), C64A(H64C,H64D)
6.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C19(H19), C20(H20), C21(H21),
 C32(H32), C33(H33), C34(H34), C35(H35), C44(H44), C47(H47), C48(H48), C49(H49)
6.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C60A(H60D,H60E,H60F), C55A(H55D,H55E,H55F), C56A(H56D,H56E,H56F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Dy1 Dy 0.25321(2) 0.56909(2) 0.28290(2) 0.04149(7) Uani 1 1 d . . . . .
O1 O 0.3363(2) 0.47622(16) 0.25108(18) 0.0766(9) Uani 1 1 d D U . . .
C61 C 0.3983(17) 0.453(2) 0.3046(9) 0.100(3) Uani 0.286(10) 1 d D U P A 1
H61A H 0.374474 0.426778 0.340258 0.121 Uiso 0.286(10) 1 calc R U P A 1
H61B H 0.427399 0.491906 0.326052 0.121 Uiso 0.286(10) 1 calc R U P A 1
C62 C 0.4547(14) 0.4080(12) 0.2637(12) 0.111(3) Uani 0.286(10) 1 d D U P A 1
H62A H 0.428058 0.366809 0.245140 0.133 Uiso 0.286(10) 1 calc R U P A 1
H62B H 0.504358 0.395927 0.291009 0.133 Uiso 0.286(10) 1 calc R U P A 1
C63 C 0.4685(12) 0.4624(13) 0.2059(14) 0.107(3) Uani 0.286(10) 1 d D U P A 1
H63A H 0.497737 0.502483 0.224102 0.129 Uiso 0.286(10) 1 calc R U P A 1
H63B H 0.495233 0.443038 0.167610 0.129 Uiso 0.286(10) 1 calc R U P A 1
C64 C 0.3785(13) 0.4775(19) 0.1863(9) 0.096(3) Uani 0.286(10) 1 d D U P A 1
H64A H 0.372266 0.522100 0.164298 0.116 Uiso 0.286(10) 1 calc R U P A 1
H64B H 0.355741 0.443015 0.154123 0.116 Uiso 0.286(10) 1 calc R U P A 1
N1 N 0.2990(2) 0.55502(16) 0.46867(17) 0.0511(8) Uani 1 1 d . . . . .
N2 N 0.4953(2) 0.6493(2) 0.4883(3) 0.0956(14) Uani 1 1 d D U . . .
C11 C 0.5730(6) 0.6256(6) 0.5242(7) 0.107(3) Uani 0.537(5) 1 d D U P B 1
H11A H 0.599287 0.594602 0.493820 0.129 Uiso 0.537(5) 1 calc R U P B 1
H11B H 0.561885 0.600101 0.565492 0.129 Uiso 0.537(5) 1 calc R U P B 1
C12 C 0.6306(7) 0.6846(6) 0.5451(7) 0.115(3) Uani 0.537(5) 1 d D U P B 1
H12A H 0.682954 0.666600 0.562179 0.138 Uiso 0.537(5) 1 calc R U P B 1
H12B H 0.609327 0.711449 0.581708 0.138 Uiso 0.537(5) 1 calc R U P B 1
C13 C 0.6391(8) 0.7297(9) 0.4812(8) 0.117(3) Uani 0.537(5) 1 d D U P B 1
H13A H 0.674784 0.768199 0.492834 0.140 Uiso 0.537(5) 1 calc R U P B 1
H13B H 0.660793 0.703398 0.444386 0.140 Uiso 0.537(5) 1 calc R U P B 1
C14 C 0.5550(7) 0.7544(6) 0.4593(8) 0.125(3) Uani 0.537(5) 1 d D U P B 1
H14A H 0.556440 0.786401 0.420948 0.150 Uiso 0.537(5) 1 calc R U P B 1
H14B H 0.532570 0.777803 0.497559 0.150 Uiso 0.537(5) 1 calc R U P B 1
C15 C 0.5028(7) 0.6928(6) 0.4370(6) 0.116(3) Uani 0.537(5) 1 d D U P B 1
H15A H 0.449635 0.708682 0.419538 0.139 Uiso 0.537(5) 1 calc R U P B 1
H15B H 0.526656 0.669139 0.399519 0.139 Uiso 0.537(5) 1 calc R U P B 1
N3 N 0.16312(19) 0.46160(16) 0.30111(16) 0.0450(8) Uani 1 1 d . . . . .
N4 N 0.1184(2) 0.58169(16) 0.12287(17) 0.0505(8) Uani 1 1 d . . . . .
N5 N 0.2429(2) 0.47745(18) 0.00761(19) 0.0641(10) Uani 1 1 d D U . . .
C39 C 0.1818(9) 0.4470(11) -0.0423(10) 0.077(3) Uani 0.45(3) 1 d D U P C 1
H39A H 0.167023 0.479534 -0.079171 0.092 Uiso 0.45(3) 1 calc R U P C 1
H39B H 0.133675 0.435985 -0.019253 0.092 Uiso 0.45(3) 1 calc R U P C 1
C40 C 0.2160(12) 0.3824(10) -0.0723(12) 0.086(3) Uani 0.45(3) 1 d D U P C 1
H40A H 0.175561 0.361316 -0.104673 0.103 Uiso 0.45(3) 1 calc R U P C 1
H40B H 0.230415 0.349863 -0.035396 0.103 Uiso 0.45(3) 1 calc R U P C 1
C41 C 0.2905(15) 0.4005(10) -0.1097(10) 0.090(3) Uani 0.45(3) 1 d D U P C 1
H41A H 0.313833 0.358958 -0.127287 0.108 Uiso 0.45(3) 1 calc R U P C 1
H41B H 0.275271 0.430296 -0.148760 0.108 Uiso 0.45(3) 1 calc R U P C 1
C42 C 0.3526(11) 0.4364(10) -0.0600(13) 0.087(3) Uani 0.45(3) 1 d D U P C 1
H42A H 0.372738 0.404711 -0.023883 0.104 Uiso 0.45(3) 1 calc R U P C 1
H42B H 0.397884 0.451328 -0.084889 0.104 Uiso 0.45(3) 1 calc R U P C 1
C43 C 0.3141(10) 0.4980(9) -0.0276(11) 0.078(3) Uani 0.45(3) 1 d D U P C 1
H43A H 0.353260 0.519476 0.005635 0.094 Uiso 0.45(3) 1 calc R U P C 1
H43B H 0.298334 0.531331 -0.063403 0.094 Uiso 0.45(3) 1 calc R U P C 1
N6 N 0.1826(2) 0.67276(16) 0.31723(17) 0.0462(8) Uani 1 1 d . . . . .
C1 C 0.2645(2) 0.53467(19) 0.4055(2) 0.0457(9) Uani 1 1 d . . . . .
C2 C 0.2194(2) 0.47545(19) 0.4183(2) 0.0461(9) Uani 1 1 d . . . . .
C3 C 0.2277(2) 0.4600(2) 0.4914(2) 0.0504(10) Uani 1 1 d . . . . .
C4 C 0.1965(3) 0.4101(3) 0.5342(2) 0.0654(12) Uani 1 1 d . . . . .
H4 H 0.161845 0.376137 0.515504 0.078 Uiso 1 1 calc R U . . .
C5 C 0.2183(3) 0.4126(3) 0.6048(3) 0.0820(16) Uani 1 1 d . . . . .
H5 H 0.198682 0.379362 0.633583 0.098 Uiso 1 1 calc R U . . .
C6 C 0.2690(4) 0.4637(3) 0.6336(3) 0.0902(18) Uani 1 1 d . . . . .
H6 H 0.282649 0.463785 0.681200 0.108 Uiso 1 1 calc R U . . .
C7 C 0.2997(3) 0.5144(3) 0.5929(2) 0.0732(14) Uani 1 1 d . . . . .
H7 H 0.333012 0.548951 0.612299 0.088 Uiso 1 1 calc R U . . .
C8 C 0.2785(2) 0.5115(2) 0.5217(2) 0.0532(10) Uani 1 1 d . . . . .
C9 C 0.3535(3) 0.6134(2) 0.4797(2) 0.0609(12) Uani 1 1 d . . . . .
H9A H 0.345701 0.634357 0.524167 0.073 Uiso 1 1 calc R U . . .
H9B H 0.340632 0.647418 0.443800 0.073 Uiso 1 1 calc R U . . .
C10 C 0.4398(3) 0.5921(2) 0.4782(3) 0.0810(16) Uani 1 1 d D . . . .
H10A H 0.452542 0.558385 0.514408 0.097 Uiso 1 1 calc R U . . .
H10B H 0.447163 0.570554 0.433969 0.097 Uiso 1 1 calc R U . . .
C16 C 0.1702(2) 0.44140(19) 0.3651(2) 0.0459(9) Uani 1 1 d . . . . .
H16 H 0.141728 0.402615 0.377005 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1086(2) 0.42328(19) 0.25294(19) 0.0461(9) Uani 1 1 d . . . . .
C18 C 0.1349(3) 0.3628(2) 0.2222(2) 0.0558(11) Uani 1 1 d . . . . .
C19 C 0.0813(3) 0.3293(2) 0.1746(2) 0.0660(13) Uani 1 1 d . . . . .
H19 H 0.097327 0.288742 0.154434 0.079 Uiso 1 1 calc R U . . .
C20 C 0.0057(3) 0.3544(2) 0.1567(2) 0.0699(14) Uani 1 1 d . . . . .
H20 H -0.028735 0.331371 0.124112 0.084 Uiso 1 1 calc R U . . .
C21 C -0.0196(3) 0.4138(2) 0.1870(2) 0.0626(12) Uani 1 1 d . . . . .
H21 H -0.071078 0.430774 0.174373 0.075 Uiso 1 1 calc R U . . .
C22 C 0.0308(2) 0.4490(2) 0.2364(2) 0.0484(10) Uani 1 1 d . . . . .
C23 C 0.2171(3) 0.3316(2) 0.2408(3) 0.0750(14) Uani 1 1 d . . . . .
H23 H 0.252013 0.367311 0.262697 0.090 Uiso 1 1 calc R U . . .
C24 C 0.2564(4) 0.3058(3) 0.1760(4) 0.118(2) Uani 1 1 d . . . . .
H24A H 0.228032 0.265979 0.157742 0.176 Uiso 1 1 calc R U . . .
H24B H 0.311910 0.294131 0.188588 0.176 Uiso 1 1 calc R U . . .
H24C H 0.253880 0.341300 0.141436 0.176 Uiso 1 1 calc R U . . .
C25 C 0.2134(4) 0.2725(3) 0.2922(3) 0.116(2) Uani 1 1 d . . . . .
H25A H 0.192585 0.289044 0.334031 0.174 Uiso 1 1 calc R U . . .
H25B H 0.266739 0.254298 0.302863 0.174 Uiso 1 1 calc R U . . .
H25C H 0.178656 0.237143 0.272200 0.174 Uiso 1 1 calc R U . . .
C26 C -0.0023(3) 0.5081(2) 0.2762(2) 0.0540(10) Uani 1 1 d . . . . .
H26 H 0.043079 0.537542 0.292944 0.065 Uiso 1 1 calc R U . . .
C27 C -0.0405(3) 0.4786(3) 0.3397(2) 0.0763(14) Uani 1 1 d . . . . .
H27A H -0.082686 0.447031 0.324547 0.114 Uiso 1 1 calc R U . . .
H27B H -0.062681 0.515332 0.365318 0.114 Uiso 1 1 calc R U . . .
H27C H 0.000129 0.455061 0.369003 0.114 Uiso 1 1 calc R U . . .
C28 C -0.0640(3) 0.5524(2) 0.2329(3) 0.0724(14) Uani 1 1 d . . . . .
H28A H -0.042327 0.564974 0.190129 0.109 Uiso 1 1 calc R U . . .
H28B H -0.075120 0.593161 0.258420 0.109 Uiso 1 1 calc R U . . .
H28C H -0.113037 0.526874 0.223117 0.109 Uiso 1 1 calc R U . . .
C29 C 0.1535(2) 0.5995(2) 0.1873(2) 0.0488(10) Uani 1 1 d . . . . .
C30 C 0.1167(2) 0.6623(2) 0.2030(2) 0.0465(9) Uani 1 1 d . . . . .
C31 C 0.0589(3) 0.6819(2) 0.1470(2) 0.0516(10) Uani 1 1 d . . . . .
C32 C 0.0039(3) 0.7359(3) 0.1350(2) 0.0696(13) Uani 1 1 d . . . . .
H32 H 0.000267 0.770606 0.167694 0.084 Uiso 1 1 calc R U . . .
C33 C -0.0448(3) 0.7365(3) 0.0739(3) 0.0839(16) Uani 1 1 d . . . . .
H33 H -0.081678 0.772012 0.065516 0.101 Uiso 1 1 calc R U . . .
C34 C -0.0403(3) 0.6859(3) 0.0248(3) 0.0794(16) Uani 1 1 d . . . . .
H34 H -0.073885 0.688168 -0.016130 0.095 Uiso 1 1 calc R U . . .
C35 C 0.0136(3) 0.6313(3) 0.0349(2) 0.0688(13) Uani 1 1 d . . . . .
H35 H 0.017189 0.597313 0.001556 0.083 Uiso 1 1 calc R U . . .
C36 C 0.0615(3) 0.6300(2) 0.0969(2) 0.0546(11) Uani 1 1 d . . . . .
C37 C 0.1415(3) 0.5210(2) 0.0851(2) 0.0549(11) Uani 1 1 d . . . . .
H37A H 0.094675 0.503234 0.057493 0.066 Uiso 1 1 calc R U . . .
H37B H 0.160445 0.485658 0.117957 0.066 Uiso 1 1 calc R U . . .
C38 C 0.2072(3) 0.5376(2) 0.0384(2) 0.0650(12) Uani 1 1 d D . . . .
H38A H 0.184951 0.567340 0.001387 0.078 Uiso 1 1 calc R U . . .
H38B H 0.249574 0.562803 0.064976 0.078 Uiso 1 1 calc R U . . .
C44 C 0.1324(2) 0.69666(19) 0.2679(2) 0.0493(10) Uani 1 1 d . . . . .
H44 H 0.105783 0.737709 0.275152 0.059 Uiso 1 1 calc R U . . .
C45 C 0.1909(2) 0.71071(19) 0.3820(2) 0.0462(9) Uani 1 1 d . . . . .
C46 C 0.1485(2) 0.6877(2) 0.4373(2) 0.0499(10) Uani 1 1 d . . . . .
C47 C 0.1604(3) 0.7219(2) 0.5003(2) 0.0648(12) Uani 1 1 d . . . . .
H47 H 0.132523 0.707366 0.537500 0.078 Uiso 1 1 calc R U . . .
C48 C 0.2122(3) 0.7764(3) 0.5090(3) 0.0762(15) Uani 1 1 d . . . . .
H48 H 0.219613 0.798338 0.551821 0.091 Uiso 1 1 calc R U . . .
C49 C 0.2528(3) 0.7986(2) 0.4550(3) 0.0749(14) Uani 1 1 d . . . . .
H49 H 0.287829 0.835651 0.461825 0.090 Uiso 1 1 calc R U . . .
C50 C 0.2437(3) 0.7675(2) 0.3895(2) 0.0605(12) Uani 1 1 d . . . . .
C51 C 0.0856(2) 0.6318(2) 0.4270(2) 0.0508(10) Uani 1 1 d . . . . .
H51 H 0.103689 0.599355 0.392708 0.061 Uiso 1 1 calc R U . . .
C52 C 0.0053(3) 0.6627(2) 0.3973(2) 0.0643(12) Uani 1 1 d . . . . .
H52A H -0.011317 0.697682 0.428061 0.096 Uiso 1 1 calc R U . . .
H52B H -0.035092 0.627312 0.392665 0.096 Uiso 1 1 calc R U . . .
H52C H 0.011956 0.682347 0.352604 0.096 Uiso 1 1 calc R U . . .
C53 C 0.0722(3) 0.5916(2) 0.4927(2) 0.0732(14) Uani 1 1 d . . . . .
H53A H 0.123365 0.576948 0.514464 0.110 Uiso 1 1 calc R U . . .
H53B H 0.039166 0.552143 0.480919 0.110 Uiso 1 1 calc R U . . .
H53C H 0.045538 0.620361 0.524078 0.110 Uiso 1 1 calc R U . . .
C54 C 0.2855(3) 0.7968(2) 0.3296(3) 0.0789(15) Uani 1 1 d D U . . .
H54 H 0.285557 0.762737 0.292260 0.095 Uiso 0.63(6) 1 calc R U P D 1
H54A H 0.291545 0.757820 0.298352 0.095 Uiso 0.37(6) 1 calc R U P D 2
C55 C 0.3744(7) 0.8125(15) 0.3584(13) 0.098(5) Uani 0.63(6) 1 d D U P D 1
H55A H 0.374963 0.851507 0.388782 0.147 Uiso 0.63(6) 1 calc R U P D 1
H55B H 0.406489 0.822317 0.320393 0.147 Uiso 0.63(6) 1 calc R U P D 1
H55C H 0.396460 0.773402 0.383532 0.147 Uiso 0.63(6) 1 calc R U P D 1
C56 C 0.2442(15) 0.8629(9) 0.3018(12) 0.091(4) Uani 0.63(6) 1 d D U P D 1
H56A H 0.190116 0.852561 0.283147 0.136 Uiso 0.63(6) 1 calc R U P D 1
H56B H 0.274113 0.881884 0.265890 0.136 Uiso 0.63(6) 1 calc R U P D 1
H56C H 0.242414 0.895478 0.338860 0.136 Uiso 0.63(6) 1 calc R U P D 1
C57 C 0.3731(3) 0.6335(2) 0.2653(2) 0.0663(12) Uani 1 1 d D U . . .
H57B H 0.374678 0.666012 0.303440 0.080 Uiso 0.932(3) 1 calc R U P E 1
H57A H 0.415297 0.600541 0.278824 0.080 Uiso 0.932(3) 1 calc R U P E 1
H57D H 0.349116 0.678582 0.257813 0.080 Uiso 0.068(3) 1 calc R U P E 2
H57C H 0.396810 0.635135 0.312879 0.080 Uiso 0.068(3) 1 calc R U P E 2
Si1 Si 0.41962(11) 0.68370(9) 0.19755(9) 0.0791(6) Uani 0.932(3) 1 d D U P E 1
C58 C 0.4330(5) 0.6342(4) 0.1166(3) 0.125(3) Uani 0.932(3) 1 d D U P E 1
H58A H 0.467266 0.595276 0.127492 0.188 Uiso 0.932(3) 1 calc R U P E 1
H58B H 0.457464 0.663120 0.083962 0.188 Uiso 0.932(3) 1 calc R U P E 1
H58C H 0.381316 0.618703 0.096705 0.188 Uiso 0.932(3) 1 calc R U P E 1
C59 C 0.3568(5) 0.7581(3) 0.164510 0.121(3) Uani 0.932(3) 1 d D U P E 1
H59A H 0.300780 0.745284 0.160855 0.182 Uiso 0.932(3) 1 calc R U P E 1
H59B H 0.372317 0.771318 0.119622 0.182 Uiso 0.932(3) 1 calc R U P E 1
H59C H 0.365048 0.796013 0.196065 0.182 Uiso 0.932(3) 1 calc R U P E 1
C60 C 0.5224(4) 0.7189(4) 0.2285(4) 0.127(3) Uani 0.932(3) 1 d D U P E 1
H60A H 0.518704 0.743542 0.271092 0.191 Uiso 0.932(3) 1 calc R U P E 1
H60B H 0.540675 0.749323 0.193951 0.191 Uiso 0.932(3) 1 calc R U P E 1
H60C H 0.559999 0.681666 0.236031 0.191 Uiso 0.932(3) 1 calc R U P E 1
C39A C 0.1957(9) 0.4552(9) -0.0552(7) 0.075(3) Uani 0.55(3) 1 d D U P C 2
H39C H 0.193446 0.492306 -0.088791 0.090 Uiso 0.55(3) 1 calc R U P C 2
H39D H 0.140880 0.445549 -0.044220 0.090 Uiso 0.55(3) 1 calc R U P C 2
C40A C 0.2301(10) 0.3921(8) -0.0875(9) 0.085(3) Uani 0.55(3) 1 d D U P C 2
H40C H 0.200163 0.382881 -0.131776 0.102 Uiso 0.55(3) 1 calc R U P C 2
H40D H 0.223719 0.352823 -0.057513 0.102 Uiso 0.55(3) 1 calc R U P C 2
C41A C 0.3190(11) 0.4014(9) -0.0984(8) 0.091(3) Uani 0.55(3) 1 d D U P C 2
H41C H 0.341605 0.357599 -0.110941 0.109 Uiso 0.55(3) 1 calc R U P C 2
H41D H 0.324232 0.433015 -0.136549 0.109 Uiso 0.55(3) 1 calc R U P C 2
C42A C 0.3658(8) 0.4286(8) -0.0341(10) 0.087(3) Uani 0.55(3) 1 d D U P C 2
H42C H 0.420716 0.438835 -0.044368 0.104 Uiso 0.55(3) 1 calc R U P C 2
H42D H 0.368024 0.393753 0.001915 0.104 Uiso 0.55(3) 1 calc R U P C 2
C43A C 0.3268(7) 0.4927(8) -0.0082(10) 0.079(3) Uani 0.55(3) 1 d D U P C 2
H43C H 0.357620 0.509255 0.033222 0.095 Uiso 0.55(3) 1 calc R U P C 2
H43D H 0.326480 0.528269 -0.043369 0.095 Uiso 0.55(3) 1 calc R U P C 2
Si1A Si 0.4655(12) 0.6455(14) 0.2197(12) 0.097(4) Uani 0.068(3) 1 d D U P E 2
C58A C 0.5558(16) 0.601(3) 0.262(3) 0.109(12) Uani 0.068(3) 1 d D U P E 2
H58D H 0.541080 0.577564 0.303310 0.164 Uiso 0.068(3) 1 d R U P E 2
H58E H 0.597390 0.633634 0.274680 0.164 Uiso 0.068(3) 1 d R U P E 2
H58F H 0.575530 0.567494 0.230860 0.164 Uiso 0.068(3) 1 d R U P E 2
C59A C 0.463(3) 0.600(4) 0.134(2) 0.111(9) Uani 0.068(3) 1 d D U P E 2
H59D H 0.516193 0.598213 0.119123 0.167 Uiso 0.068(3) 1 d R U P E 2
H59E H 0.427973 0.624813 0.100293 0.167 Uiso 0.068(3) 1 d R U P E 2
H59F H 0.442163 0.554703 0.139223 0.167 Uiso 0.068(3) 1 d R U P E 2
C60A C 0.490(3) 0.7377(19) 0.205(4) 0.103(7) Uani 0.068(3) 1 d D U P E 2
H60D H 0.441847 0.762341 0.190536 0.154 Uiso 0.068(3) 1 calc R U P E 2
H60E H 0.527515 0.740842 0.169495 0.154 Uiso 0.068(3) 1 calc R U P E 2
H60F H 0.514743 0.757189 0.247265 0.154 Uiso 0.068(3) 1 calc R U P E 2
C11A C 0.5341(9) 0.6609(8) 0.5485(7) 0.119(3) Uani 0.463(5) 1 d D U P B 2
H11C H 0.569637 0.622508 0.560868 0.143 Uiso 0.463(5) 1 calc R U P B 2
H11D H 0.495724 0.664789 0.583558 0.143 Uiso 0.463(5) 1 calc R U P B 2
C12A C 0.5839(9) 0.7268(8) 0.5473(8) 0.125(3) Uani 0.463(5) 1 d D U P B 2
H12C H 0.548295 0.765085 0.534775 0.151 Uiso 0.463(5) 1 calc R U P B 2
H12D H 0.609606 0.735481 0.593391 0.151 Uiso 0.463(5) 1 calc R U P B 2
C13A C 0.6472(10) 0.7222(12) 0.4969(8) 0.118(3) Uani 0.463(5) 1 d D U P B 2
H13C H 0.686085 0.686821 0.511503 0.141 Uiso 0.463(5) 1 calc R U P B 2
H13D H 0.675660 0.765565 0.495244 0.141 Uiso 0.463(5) 1 calc R U P B 2
C14A C 0.6071(8) 0.7050(7) 0.4252(7) 0.117(3) Uani 0.463(5) 1 d D U P B 2
H14C H 0.574684 0.743536 0.407425 0.141 Uiso 0.463(5) 1 calc R U P B 2
H14D H 0.648075 0.695901 0.393381 0.141 Uiso 0.463(5) 1 calc R U P B 2
C15A C 0.5545(7) 0.6428(7) 0.4307(7) 0.105(3) Uani 0.463(5) 1 d D U P B 2
H15C H 0.588590 0.602920 0.440232 0.127 Uiso 0.463(5) 1 calc R U P B 2
H15D H 0.523635 0.635398 0.386513 0.127 Uiso 0.463(5) 1 calc R U P B 2
C55A C 0.3700(12) 0.8318(18) 0.337(3) 0.095(6) Uani 0.37(6) 1 d D U P D 2
H55D H 0.368092 0.871866 0.365338 0.142 Uiso 0.37(6) 1 calc R U P D 2
H55E H 0.384795 0.844925 0.291427 0.142 Uiso 0.37(6) 1 calc R U P D 2
H55F H 0.409412 0.800253 0.357272 0.142 Uiso 0.37(6) 1 calc R U P D 2
C56A C 0.2272(19) 0.8474(18) 0.287(2) 0.093(6) Uani 0.37(6) 1 d D U P D 2
H56D H 0.176539 0.824960 0.275035 0.139 Uiso 0.37(6) 1 calc R U P D 2
H56E H 0.250955 0.861224 0.245834 0.139 Uiso 0.37(6) 1 calc R U P D 2
H56F H 0.218286 0.887166 0.315044 0.139 Uiso 0.37(6) 1 calc R U P D 2
C61A C 0.3970(7) 0.4422(9) 0.2975(5) 0.099(2) Uani 0.714(10) 1 d D U P A 2
H61C H 0.382390 0.394706 0.304993 0.119 Uiso 0.714(10) 1 calc R U P A 2
H61D H 0.403823 0.465473 0.341944 0.119 Uiso 0.714(10) 1 calc R U P A 2
C62A C 0.4740(5) 0.4469(6) 0.2592(5) 0.114(3) Uani 0.714(10) 1 d D U P A 2
H62C H 0.514472 0.413796 0.276329 0.136 Uiso 0.714(10) 1 calc R U P A 2
H62D H 0.497027 0.492734 0.261278 0.136 Uiso 0.714(10) 1 calc R U P A 2
C63A C 0.4358(6) 0.4284(6) 0.1841(5) 0.108(2) Uani 0.714(10) 1 d D U P A 2
H63C H 0.470177 0.443311 0.148830 0.130 Uiso 0.714(10) 1 calc R U P A 2
H63D H 0.426315 0.379384 0.179382 0.130 Uiso 0.714(10) 1 calc R U P A 2
C64A C 0.3562(6) 0.4683(7) 0.1796(4) 0.095(2) Uani 0.714(10) 1 d D U P A 2
H64C H 0.362635 0.512733 0.158055 0.115 Uiso 0.714(10) 1 calc R U P A 2
H64D H 0.314122 0.443028 0.152618 0.115 Uiso 0.714(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.385(3) . ?
Dy1 N3 2.613(3) . ?
Dy1 N6 2.453(3) . ?
Dy1 C1 2.455(4) . ?
Dy1 C29 2.450(4) . ?
Dy1 C57 2.400(4) . ?
O1 C61 1.468(14) . ?
O1 C64 1.483(14) . ?
O1 C61A 1.452(8) . ?
O1 C64A 1.456(8) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.548(15) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.571(15) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.539(15) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
N1 C1 1.363(5) . ?
N1 C8 1.394(5) . ?
N1 C9 1.458(5) . ?
N2 C11 1.489(9) . ?
N2 C15 1.316(10) . ?
N2 C10 1.448(6) . ?
N2 C11A 1.303(11) . ?
N2 C15A 1.548(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.527(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.531(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.504(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.521(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N3 C16 1.295(5) . ?
N3 C17 1.450(5) . ?
N4 C29 1.376(5) . ?
N4 C36 1.397(5) . ?
N4 C37 1.457(5) . ?
N5 C39 1.465(11) . ?
N5 C43 1.467(11) . ?
N5 C38 1.461(5) . ?
N5 C39A 1.455(10) . ?
N5 C43A 1.480(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.516(12) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.524(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.519(12) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.518(12) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
N6 C44 1.300(5) . ?
N6 C45 1.450(5) . ?
C1 C2 1.408(5) . ?
C2 C3 1.440(5) . ?
C2 C16 1.422(5) . ?
C3 C4 1.403(6) . ?
C3 C8 1.406(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.494(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C16 H16 0.9300 . ?
C17 C18 1.405(5) . ?
C17 C22 1.398(6) . ?
C18 C19 1.389(6) . ?
C18 C23 1.509(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.364(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.396(6) . ?
C22 C26 1.513(5) . ?
C23 H23 0.9800 . ?
C23 C24 1.542(7) . ?
C23 C25 1.524(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 H26 0.9800 . ?
C26 C27 1.538(6) . ?
C26 C28 1.533(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.410(5) . ?
C30 C31 1.437(5) . ?
C30 C44 1.426(5) . ?
C31 C32 1.400(6) . ?
C31 C36 1.402(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.392(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.382(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.506(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C44 H44 0.9300 . ?
C45 C46 1.401(5) . ?
C45 C50 1.411(6) . ?
C46 C47 1.388(6) . ?
C46 C51 1.510(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.369(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.357(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.401(6) . ?
C50 C54 1.510(6) . ?
C51 H51 0.9800 . ?
C51 C52 1.530(6) . ?
C51 C53 1.524(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54 0.9800 . ?
C54 H54A 0.9800 . ?
C54 C55 1.564(10) . ?
C54 C56 1.535(10) . ?
C54 C55A 1.556(13) . ?
C54 C56A 1.565(14) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57D 0.9700 . ?
C57 H57C 0.9700 . ?
C57 Si1 1.854(5) . ?
C57 Si1A 1.846(13) . ?
Si1 C58 1.867(6) . ?
Si1 C59 1.867(6) . ?
Si1 C60 1.889(6) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C39A C40A 1.511(10) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.519(11) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C41A C42A 1.507(11) . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C42A C43A 1.510(10) . ?
C43A H43C 0.9700 . ?
C43A H43D 0.9700 . ?
Si1A C58A 1.869(15) . ?
Si1A C59A 1.869(15) . ?
Si1A C60A 1.869(14) . ?
C58A H58D 0.9598 . ?
C58A H58E 0.9601 . ?
C58A H58F 0.9600 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9599 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.528(12) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.493(13) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.523(13) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.502(11) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C56A H56D 0.9600 . ?
C56A H56E 0.9600 . ?
C56A H56F 0.9600 . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C61A C62A 1.532(12) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C62A C63A 1.576(11) . ?
C63A H63C 0.9700 . ?
C63A H63D 0.9700 . ?
C63A C64A 1.529(10) . ?
C64A H64C 0.9700 . ?
C64A H64D 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
O1 Dy1 N3 77.09(11) . . ?
O1 Dy1 N6 173.16(11) . . ?
O1 Dy1 C1 92.40(12) . . ?
O1 Dy1 C29 111.00(13) . . ?
O1 Dy1 C57 81.74(14) . . ?
N6 Dy1 N3 109.37(10) . . ?
N6 Dy1 C1 87.94(12) . . ?
C1 Dy1 N3 69.54(11) . . ?
C29 Dy1 N3 86.38(11) . . ?
C29 Dy1 N6 72.33(12) . . ?
C29 Dy1 C1 141.92(13) . . ?
C57 Dy1 N3 158.14(13) . . ?
C57 Dy1 N6 91.60(13) . . ?
C57 Dy1 C1 106.31(15) . . ?
C57 Dy1 C29 106.47(15) . . ?
C61 O1 Dy1 115.9(11) . . ?
C61 O1 C64 104.3(12) . . ?
C64 O1 Dy1 121.9(12) . . ?
C61A O1 Dy1 125.0(5) . . ?
C61A O1 C64A 109.7(6) . . ?
C64A O1 Dy1 120.4(5) . . ?
O1 C61 H61A 111.1 . . ?
O1 C61 H61B 111.1 . . ?
O1 C61 C62 103.5(14) . . ?
H61A C61 H61B 109.0 . . ?
C62 C61 H61A 111.1 . . ?
C62 C61 H61B 111.1 . . ?
C61 C62 H62A 112.5 . . ?
C61 C62 H62B 112.5 . . ?
C61 C62 C63 96.2(17) . . ?
H62A C62 H62B 110.0 . . ?
C63 C62 H62A 112.5 . . ?
C63 C62 H62B 112.5 . . ?
C62 C63 H63A 112.5 . . ?
C62 C63 H63B 112.5 . . ?
H63A C63 H63B 110.0 . . ?
C64 C63 C62 96.2(15) . . ?
C64 C63 H63A 112.5 . . ?
C64 C63 H63B 112.5 . . ?
O1 C64 C63 107.8(12) . . ?
O1 C64 H64A 110.1 . . ?
O1 C64 H64B 110.1 . . ?
C63 C64 H64A 110.1 . . ?
C63 C64 H64B 110.1 . . ?
H64A C64 H64B 108.5 . . ?
C1 N1 C8 111.8(3) . . ?
C1 N1 C9 124.5(3) . . ?
C8 N1 C9 123.6(3) . . ?
C15 N2 C11 114.7(8) . . ?
C15 N2 C10 119.5(7) . . ?
C10 N2 C11 109.9(5) . . ?
C10 N2 C15A 106.0(6) . . ?
C11A N2 C10 121.0(8) . . ?
C11A N2 C15A 111.1(9) . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
N2 C11 C12 112.9(8) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
C11 C12 C13 108.5(10) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
C12 C13 H13A 110.7 . . ?
C12 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C14 C13 C12 105.4(11) . . ?
C14 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
C13 C14 C15 108.8(11) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
N2 C15 C14 112.5(10) . . ?
N2 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C16 N3 Dy1 111.3(3) . . ?
C16 N3 C17 117.4(3) . . ?
C17 N3 Dy1 131.2(2) . . ?
C29 N4 C36 112.2(3) . . ?
C29 N4 C37 123.3(3) . . ?
C36 N4 C37 124.4(4) . . ?
C39 N5 C43 110.2(9) . . ?
C38 N5 C39 108.1(8) . . ?
C38 N5 C43 109.9(7) . . ?
C38 N5 C43A 110.1(6) . . ?
C39A N5 C38 111.7(7) . . ?
C39A N5 C43A 109.7(8) . . ?
N5 C39 H39A 109.9 . . ?
N5 C39 H39B 109.9 . . ?
N5 C39 C40 109.1(11) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
C39 C40 C41 109.5(12) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 C40 110.0(12) . . ?
C42 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
C41 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 C41 109.8(11) . . ?
C43 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
N5 C43 C42 111.0(11) . . ?
N5 C43 H43A 109.4 . . ?
N5 C43 H43B 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C44 N6 Dy1 112.8(2) . . ?
C44 N6 C45 117.4(3) . . ?
C45 N6 Dy1 129.8(2) . . ?
N1 C1 Dy1 141.1(3) . . ?
N1 C1 C2 105.7(3) . . ?
C2 C1 Dy1 113.1(3) . . ?
C1 C2 C3 109.5(4) . . ?
C1 C2 C16 122.5(4) . . ?
C16 C2 C3 127.9(4) . . ?
C4 C3 C2 135.4(4) . . ?
C4 C3 C8 119.1(4) . . ?
C8 C3 C2 105.4(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.5(5) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 121.4 . . ?
C6 C7 C8 117.1(5) . . ?
C8 C7 H7 121.4 . . ?
N1 C8 C3 107.5(4) . . ?
C7 C8 N1 130.1(4) . . ?
C7 C8 C3 122.3(4) . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
N1 C9 C10 111.5(4) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
N2 C10 C9 112.6(4) . . ?
N2 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N3 C16 C2 123.4(4) . . ?
N3 C16 H16 118.3 . . ?
C2 C16 H16 118.3 . . ?
C18 C17 N3 120.3(4) . . ?
C22 C17 N3 118.6(3) . . ?
C22 C17 C18 121.1(4) . . ?
C17 C18 C23 122.9(4) . . ?
C19 C18 C17 118.0(4) . . ?
C19 C18 C23 119.0(4) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(4) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(5) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C26 121.6(4) . . ?
C21 C22 C17 118.1(4) . . ?
C21 C22 C26 119.9(4) . . ?
C18 C23 H23 107.9 . . ?
C18 C23 C24 111.9(5) . . ?
C18 C23 C25 112.0(5) . . ?
C24 C23 H23 107.9 . . ?
C25 C23 H23 107.9 . . ?
C25 C23 C24 109.1(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 108.1 . . ?
C22 C26 C27 108.2(4) . . ?
C22 C26 C28 113.9(4) . . ?
C27 C26 H26 108.1 . . ?
C28 C26 H26 108.1 . . ?
C28 C26 C27 110.2(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 Dy1 146.2(3) . . ?
N4 C29 C30 104.8(3) . . ?
C30 C29 Dy1 109.0(3) . . ?
C29 C30 C31 110.0(4) . . ?
C29 C30 C44 123.0(4) . . ?
C44 C30 C31 126.9(4) . . ?
C32 C31 C30 135.2(4) . . ?
C32 C31 C36 119.0(4) . . ?
C36 C31 C30 105.8(4) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 C31 118.4(5) . . ?
C33 C32 H32 120.8 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(5) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.3(5) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 121.5 . . ?
C36 C35 C34 117.0(5) . . ?
C36 C35 H35 121.5 . . ?
N4 C36 C31 107.2(4) . . ?
C35 C36 N4 130.4(4) . . ?
C35 C36 C31 122.4(4) . . ?
N4 C37 H37A 109.4 . . ?
N4 C37 H37B 109.4 . . ?
N4 C37 C38 111.0(3) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
N5 C38 C37 114.2(4) . . ?
N5 C38 H38A 108.7 . . ?
N5 C38 H38B 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
N6 C44 C30 122.5(4) . . ?
N6 C44 H44 118.8 . . ?
C30 C44 H44 118.8 . . ?
C46 C45 N6 118.5(3) . . ?
C46 C45 C50 121.3(4) . . ?
C50 C45 N6 120.1(4) . . ?
C45 C46 C51 121.1(3) . . ?
C47 C46 C45 118.1(4) . . ?
C47 C46 C51 120.6(4) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.5(4) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 118.8 . . ?
C48 C49 C50 122.3(4) . . ?
C50 C49 H49 118.8 . . ?
C45 C50 C54 122.6(4) . . ?
C49 C50 C45 116.8(4) . . ?
C49 C50 C54 120.5(4) . . ?
C46 C51 H51 107.8 . . ?
C46 C51 C52 109.7(3) . . ?
C46 C51 C53 114.0(4) . . ?
C52 C51 H51 107.8 . . ?
C53 C51 H51 107.8 . . ?
C53 C51 C52 109.4(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 109.7 . . ?
C50 C54 H54A 104.8 . . ?
C50 C54 C55 106.4(11) . . ?
C50 C54 C56 111.4(10) . . ?
C50 C54 C55A 125(2) . . ?
C50 C54 C56A 109.5(16) . . ?
C55 C54 H54 109.7 . . ?
C56 C54 H54 109.7 . . ?
C56 C54 C55 110.0(8) . . ?
C55A C54 H54A 104.8 . . ?
C55A C54 C56A 106.5(14) . . ?
C56A C54 H54A 104.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Dy1 C57 H57B 101.8 . . ?
Dy1 C57 H57A 101.8 . . ?
Dy1 C57 H57D 99.2 . . ?
Dy1 C57 H57C 99.2 . . ?
H57B C57 H57A 104.7 . . ?
H57D C57 H57C 104.0 . . ?
Si1 C57 Dy1 140.8(3) . . ?
Si1 C57 H57B 101.8 . . ?
Si1 C57 H57A 101.8 . . ?
Si1A C57 Dy1 149.9(8) . . ?
Si1A C57 H57D 99.2 . . ?
Si1A C57 H57C 99.2 . . ?
C57 Si1 C58 113.9(3) . . ?
C57 Si1 C59 113.4(2) . . ?
C57 Si1 C60 112.7(3) . . ?
C58 Si1 C59 102.5(3) . . ?
C58 Si1 C60 106.6(3) . . ?
C59 Si1 C60 106.9(4) . . ?
Si1 C58 H58A 109.5 . . ?
Si1 C58 H58B 109.5 . . ?
Si1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si1 C60 H60A 109.5 . . ?
Si1 C60 H60B 109.5 . . ?
Si1 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N5 C39A H39C 109.0 . . ?
N5 C39A H39D 109.0 . . ?
N5 C39A C40A 113.0(10) . . ?
H39C C39A H39D 107.8 . . ?
C40A C39A H39C 109.0 . . ?
C40A C39A H39D 109.0 . . ?
C39A C40A H40C 109.4 . . ?
C39A C40A H40D 109.4 . . ?
C39A C40A C41A 111.4(10) . . ?
H40C C40A H40D 108.0 . . ?
C41A C40A H40C 109.4 . . ?
C41A C40A H40D 109.4 . . ?
C40A C41A H41C 109.3 . . ?
C40A C41A H41D 109.3 . . ?
H41C C41A H41D 108.0 . . ?
C42A C41A C40A 111.6(10) . . ?
C42A C41A H41C 109.3 . . ?
C42A C41A H41D 109.3 . . ?
C41A C42A H42C 109.4 . . ?
C41A C42A H42D 109.4 . . ?
C41A C42A C43A 111.0(9) . . ?
H42C C42A H42D 108.0 . . ?
C43A C42A H42C 109.4 . . ?
C43A C42A H42D 109.4 . . ?
N5 C43A C42A 109.8(9) . . ?
N5 C43A H43C 109.7 . . ?
N5 C43A H43D 109.7 . . ?
C42A C43A H43C 109.7 . . ?
C42A C43A H43D 109.7 . . ?
H43C C43A H43D 108.2 . . ?
C57 Si1A C58A 113.5(12) . . ?
C57 Si1A C59A 113.6(12) . . ?
C57 Si1A C60A 113.4(12) . . ?
C58A Si1A C59A 97.5(18) . . ?
C58A Si1A C60A 110(2) . . ?
C60A Si1A C59A 108(2) . . ?
Si1A C58A H58D 109.4 . . ?
Si1A C58A H58E 109.2 . . ?
Si1A C58A H58F 109.8 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
Si1A C59A H59D 109.3 . . ?
Si1A C59A H59E 109.9 . . ?
Si1A C59A H59F 109.2 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
Si1A C60A H60D 109.5 . . ?
Si1A C60A H60E 109.5 . . ?
Si1A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
N2 C11A H11C 109.4 . . ?
N2 C11A H11D 109.4 . . ?
N2 C11A C12A 111.1(11) . . ?
H11C C11A H11D 108.0 . . ?
C12A C11A H11C 109.4 . . ?
C12A C11A H11D 109.4 . . ?
C11A C12A H12C 109.3 . . ?
C11A C12A H12D 109.3 . . ?
H12C C12A H12D 107.9 . . ?
C13A C12A C11A 111.7(12) . . ?
C13A C12A H12C 109.3 . . ?
C13A C12A H12D 109.3 . . ?
C12A C13A H13C 109.8 . . ?
C12A C13A H13D 109.8 . . ?
C12A C13A C14A 109.2(12) . . ?
H13C C13A H13D 108.3 . . ?
C14A C13A H13C 109.8 . . ?
C14A C13A H13D 109.8 . . ?
C13A C14A H14C 109.9 . . ?
C13A C14A H14D 109.9 . . ?
H14C C14A H14D 108.3 . . ?
C15A C14A C13A 109.0(12) . . ?
C15A C14A H14C 109.9 . . ?
C15A C14A H14D 109.9 . . ?
N2 C15A H15C 109.0 . . ?
N2 C15A H15D 109.0 . . ?
C14A C15A N2 113.1(9) . . ?
C14A C15A H15C 109.0 . . ?
C14A C15A H15D 109.0 . . ?
H15C C15A H15D 107.8 . . ?
C54 C55A H55D 109.5 . . ?
C54 C55A H55E 109.5 . . ?
C54 C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C54 C56A H56D 109.5 . . ?
C54 C56A H56E 109.5 . . ?
C54 C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
O1 C61A H61C 111.0 . . ?
O1 C61A H61D 111.0 . . ?
O1 C61A C62A 103.8(8) . . ?
H61C C61A H61D 109.0 . . ?
C62A C61A H61C 111.0 . . ?
C62A C61A H61D 111.0 . . ?
C61A C62A H62C 112.1 . . ?
C61A C62A H62D 112.1 . . ?
C61A C62A C63A 98.2(8) . . ?
H62C C62A H62D 109.8 . . ?
C63A C62A H62C 112.1 . . ?
C63A C62A H62D 112.1 . . ?
C62A C63A H63C 111.3 . . ?
C62A C63A H63D 111.3 . . ?
H63C C63A H63D 109.2 . . ?
C64A C63A C62A 102.5(7) . . ?
C64A C63A H63C 111.3 . . ?
C64A C63A H63D 111.3 . . ?
O1 C64A C63A 105.2(6) . . ?
O1 C64A H64C 110.7 . . ?
O1 C64A H64D 110.7 . . ?
C63A C64A H64C 110.7 . . ?
C63A C64A H64D 110.7 . . ?
H64C C64A H64D 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
Dy1 O1 C61 C62 -165.7(17) . . . . ?
Dy1 O1 C64 C63 127.3(18) . . . . ?
Dy1 O1 C61A C62A -125.8(7) . . . . ?
Dy1 O1 C64A C63A 154.8(6) . . . . ?
Dy1 N3 C16 C2 1.7(5) . . . . ?
Dy1 N3 C17 C18 97.3(4) . . . . ?
Dy1 N3 C17 C22 -80.9(4) . . . . ?
Dy1 N6 C44 C30 4.5(5) . . . . ?
Dy1 N6 C45 C46 -83.1(4) . . . . ?
Dy1 N6 C45 C50 93.9(4) . . . . ?
Dy1 C1 C2 C3 -178.5(2) . . . . ?
Dy1 C1 C2 C16 -2.2(5) . . . . ?
Dy1 C29 C30 C31 178.9(3) . . . . ?
Dy1 C29 C30 C44 -5.2(5) . . . . ?
Dy1 C57 Si1 C58 -57.9(5) . . . . ?
Dy1 C57 Si1 C59 58.9(4) . . . . ?
Dy1 C57 Si1 C60 -179.5(4) . . . . ?
Dy1 C57 Si1A C58A -89(3) . . . . ?
Dy1 C57 Si1A C59A 21(3) . . . . ?
Dy1 C57 Si1A C60A 145(3) . . . . ?
O1 C61 C62 C63 52(3) . . . . ?
O1 C61A C62A C63A -43.0(14) . . . . ?
C61 O1 C64 C63 -6(3) . . . . ?
C61 C62 C63 C64 -52(3) . . . . ?
C62 C63 C64 O1 38(3) . . . . ?
C64 O1 C61 C62 -29(3) . . . . ?
N1 C1 C2 C3 -0.3(4) . . . . ?
N1 C1 C2 C16 176.0(3) . . . . ?
N1 C9 C10 N2 179.3(4) . . . . ?
N2 C11 C12 C13 -51.5(16) . . . . ?
N2 C11A C12A C13A -62.2(19) . . . . ?
C11 N2 C15 C14 -53.6(14) . . . . ?
C11 N2 C10 C9 148.8(8) . . . . ?
C11 C12 C13 C14 59.5(16) . . . . ?
C12 C13 C14 C15 -64.1(16) . . . . ?
C13 C14 C15 N2 63.0(16) . . . . ?
C15 N2 C11 C12 49.4(15) . . . . ?
C15 N2 C10 C9 -75.4(10) . . . . ?
N3 C17 C18 C19 -177.8(4) . . . . ?
N3 C17 C18 C23 4.6(6) . . . . ?
N3 C17 C22 C21 176.4(3) . . . . ?
N3 C17 C22 C26 -10.6(5) . . . . ?
N4 C29 C30 C31 0.1(4) . . . . ?
N4 C29 C30 C44 175.9(3) . . . . ?
N4 C37 C38 N5 170.4(4) . . . . ?
N5 C39 C40 C41 -60.7(18) . . . . ?
N5 C39A C40A C41A -52.3(16) . . . . ?
C39 N5 C43 C42 -61.1(15) . . . . ?
C39 N5 C38 C37 68.7(12) . . . . ?
C39 C40 C41 C42 57(2) . . . . ?
C40 C41 C42 C43 -54.4(19) . . . . ?
C41 C42 C43 N5 56.6(17) . . . . ?
C43 N5 C39 C40 62.7(16) . . . . ?
C43 N5 C38 C37 -171.0(10) . . . . ?
N6 C45 C46 C47 176.3(4) . . . . ?
N6 C45 C46 C51 -9.5(6) . . . . ?
N6 C45 C50 C49 -175.6(4) . . . . ?
N6 C45 C50 C54 7.6(6) . . . . ?
C1 N1 C8 C3 -0.1(5) . . . . ?
C1 N1 C8 C7 -179.1(4) . . . . ?
C1 N1 C9 C10 -92.0(5) . . . . ?
C1 C2 C3 C4 178.1(5) . . . . ?
C1 C2 C3 C8 0.3(4) . . . . ?
C1 C2 C16 N3 0.3(6) . . . . ?
C2 C3 C4 C5 -179.0(5) . . . . ?
C2 C3 C8 N1 -0.1(4) . . . . ?
C2 C3 C8 C7 179.0(4) . . . . ?
C3 C2 C16 N3 175.8(4) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C4 C3 C8 N1 -178.3(4) . . . . ?
C4 C3 C8 C7 0.7(6) . . . . ?
C4 C5 C6 C7 0.2(9) . . . . ?
C5 C6 C7 C8 -0.9(8) . . . . ?
C6 C7 C8 N1 179.3(5) . . . . ?
C6 C7 C8 C3 0.4(7) . . . . ?
C8 N1 C1 Dy1 177.6(3) . . . . ?
C8 N1 C1 C2 0.3(4) . . . . ?
C8 N1 C9 C10 85.2(5) . . . . ?
C8 C3 C4 C5 -1.4(7) . . . . ?
C9 N1 C1 Dy1 -4.9(7) . . . . ?
C9 N1 C1 C2 177.8(4) . . . . ?
C9 N1 C8 C3 -177.7(4) . . . . ?
C9 N1 C8 C7 3.4(7) . . . . ?
C10 N2 C11 C12 -172.5(9) . . . . ?
C10 N2 C15 C14 172.6(8) . . . . ?
C10 N2 C11A C12A -175.9(9) . . . . ?
C10 N2 C15A C14A 169.6(10) . . . . ?
C16 N3 C17 C18 -83.2(5) . . . . ?
C16 N3 C17 C22 98.6(4) . . . . ?
C16 C2 C3 C4 2.0(8) . . . . ?
C16 C2 C3 C8 -175.8(4) . . . . ?
C17 N3 C16 C2 -177.9(4) . . . . ?
C17 C18 C19 C20 1.1(7) . . . . ?
C17 C18 C23 C24 -138.1(5) . . . . ?
C17 C18 C23 C25 99.1(5) . . . . ?
C17 C22 C26 C27 -86.8(5) . . . . ?
C17 C22 C26 C28 150.3(4) . . . . ?
C18 C17 C22 C21 -1.7(6) . . . . ?
C18 C17 C22 C26 171.3(4) . . . . ?
C18 C19 C20 C21 -1.1(7) . . . . ?
C19 C18 C23 C24 44.3(6) . . . . ?
C19 C18 C23 C25 -78.5(6) . . . . ?
C19 C20 C21 C22 -0.4(7) . . . . ?
C20 C21 C22 C17 1.8(6) . . . . ?
C20 C21 C22 C26 -171.3(4) . . . . ?
C21 C22 C26 C27 86.1(5) . . . . ?
C21 C22 C26 C28 -36.8(5) . . . . ?
C22 C17 C18 C19 0.3(6) . . . . ?
C22 C17 C18 C23 -177.3(4) . . . . ?
C23 C18 C19 C20 178.9(4) . . . . ?
C29 N4 C36 C31 -0.2(4) . . . . ?
C29 N4 C36 C35 179.9(4) . . . . ?
C29 N4 C37 C38 -91.4(5) . . . . ?
C29 C30 C31 C32 177.1(5) . . . . ?
C29 C30 C31 C36 -0.2(4) . . . . ?
C29 C30 C44 N6 0.7(6) . . . . ?
C30 C31 C32 C33 -178.1(5) . . . . ?
C30 C31 C36 N4 0.3(4) . . . . ?
C30 C31 C36 C35 -179.9(4) . . . . ?
C31 C30 C44 N6 175.7(4) . . . . ?
C31 C32 C33 C34 -0.3(8) . . . . ?
C32 C31 C36 N4 -177.6(4) . . . . ?
C32 C31 C36 C35 2.3(6) . . . . ?
C32 C33 C34 C35 0.4(8) . . . . ?
C33 C34 C35 C36 0.7(7) . . . . ?
C34 C35 C36 N4 177.7(4) . . . . ?
C34 C35 C36 C31 -2.1(7) . . . . ?
C36 N4 C29 Dy1 -178.0(4) . . . . ?
C36 N4 C29 C30 0.1(4) . . . . ?
C36 N4 C37 C38 85.5(5) . . . . ?
C36 C31 C32 C33 -1.0(7) . . . . ?
C37 N4 C29 Dy1 -0.8(7) . . . . ?
C37 N4 C29 C30 177.3(3) . . . . ?
C37 N4 C36 C31 -177.4(3) . . . . ?
C37 N4 C36 C35 2.8(7) . . . . ?
C38 N5 C39 C40 -177.2(10) . . . . ?
C38 N5 C43 C42 179.9(9) . . . . ?
C38 N5 C39A C40A -178.7(8) . . . . ?
C38 N5 C43A C42A 175.0(8) . . . . ?
C44 N6 C45 C46 99.1(4) . . . . ?
C44 N6 C45 C50 -83.9(5) . . . . ?
C44 C30 C31 C32 1.5(8) . . . . ?
C44 C30 C31 C36 -175.8(4) . . . . ?
C45 N6 C44 C30 -177.3(3) . . . . ?
C45 C46 C47 C48 -0.3(7) . . . . ?
C45 C46 C51 C52 -82.2(5) . . . . ?
C45 C46 C51 C53 154.7(4) . . . . ?
C45 C50 C54 C55 -137.7(11) . . . . ?
C45 C50 C54 C56 102.4(12) . . . . ?
C45 C50 C54 C55A -149.0(17) . . . . ?
C45 C50 C54 C56A 83.3(19) . . . . ?
C46 C45 C50 C49 1.3(6) . . . . ?
C46 C45 C50 C54 -175.4(4) . . . . ?
C46 C47 C48 C49 0.6(8) . . . . ?
C47 C46 C51 C52 91.8(5) . . . . ?
C47 C46 C51 C53 -31.3(6) . . . . ?
C47 C48 C49 C50 0.1(8) . . . . ?
C48 C49 C50 C45 -1.0(7) . . . . ?
C48 C49 C50 C54 175.8(5) . . . . ?
C49 C50 C54 C55 45.7(11) . . . . ?
C49 C50 C54 C56 -74.2(13) . . . . ?
C49 C50 C54 C55A 34.4(18) . . . . ?
C49 C50 C54 C56A -93.3(19) . . . . ?
C50 C45 C46 C47 -0.7(6) . . . . ?
C50 C45 C46 C51 173.5(4) . . . . ?
C51 C46 C47 C48 -174.5(4) . . . . ?
C39A N5 C38 C37 84.5(9) . . . . ?
C39A N5 C43A C42A -61.6(12) . . . . ?
C39A C40A C41A C42A 48.5(17) . . . . ?
C40A C41A C42A C43A -52.6(16) . . . . ?
C41A C42A C43A N5 59.1(14) . . . . ?
C43A N5 C38 C37 -153.3(9) . . . . ?
C43A N5 C39A C40A 58.9(13) . . . . ?
C11A N2 C10 C9 100.3(11) . . . . ?
C11A N2 C15A C14A -57.2(14) . . . . ?
C11A C12A C13A C14A 56(2) . . . . ?
C12A C13A C14A C15A -52(2) . . . . ?
C13A C14A C15A N2 51.4(17) . . . . ?
C15A N2 C10 C9 -132.2(7) . . . . ?
C15A N2 C11A C12A 59.0(15) . . . . ?
C61A O1 C64A C63A -1.7(13) . . . . ?
C61A C62A C63A C64A 41.5(13) . . . . ?
C62A C63A C64A O1 -25.7(12) . . . . ?
C64A O1 C61A C62A 29.4(15) . . . . ?

_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 2348808'
loop_
_audit_author_name
_audit_author_address
'Weikang Wu'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H91 N6 O Si Y'
_chemical_formula_sum            'C64 H91 N6 O Si Y'
_chemical_formula_weight         1077.42
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.63(3)
_cell_length_b                   19.68(4)
_cell_length_c                   19.37(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.60(3)
_cell_angle_gamma                90
_cell_volume                     6317(21)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7414
_cell_measurement_temperature    300
_cell_measurement_theta_max      20.38
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1025 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.6619.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57841
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.228
_diffrn_ambient_temperature      300
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6081
_reflns_number_total             11111
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         11111
_refine_ls_number_restraints     791
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.025
_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)+(0.0766P)²+0.3151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1583
_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
 N2-C10 \\sim N2A-C10
 with sigma of 0.02
 C55-C54 \\sim C55A-C54 \\sim C56A-C54 \\sim C56-C54
 with sigma of 0.02
 O1-C61A \\sim O1-C61 \\sim O1-C64 \\sim O1-C64A
 with sigma of 0.02
 C62-C61 \\sim C62A-C61A \\sim C64-C63 \\sim C64A-C63A \\sim C63A-C62A \\sim
C63-C62
 with sigma of 0.02
 C62A-C61A \\sim C62-C61 \\sim C64-C63 \\sim C64A-C63A \\sim C63-C62 \\sim
C63A-C62A
 with sigma of 0.02
 N2A-C11A \\sim N2-C11 \\sim N2A-C15A \\sim N2-C15
 with sigma of 0.02
 C12A-C11A \\sim C12-C11 \\sim C13-C12 \\sim C13A-C12A \\sim C14A-C13A \\sim
C14-C13 \\sim C15-C14 ~
 C15A-C14A
 with sigma of 0.02
 N5-C39A \\sim N5-C39 \\sim N5-C43A \\sim N5-C43 \\sim N5-C38
 with sigma of 0.02
 C40-C39 \\sim C40A-C39A \\sim C41A-C40A \\sim C41-C40 \\sim C42-C41 \\sim
C42A-C41A \\sim C43-C42 ~
 C43A-C42A
 with sigma of 0.02
 Si1-C57 \\sim Si1A-C57 \\sim Si1A-C59A \\sim Si1-C59 \\sim Si1A-C60A \\sim
Si1-C60 \\sim Si1-C58 ~
 Si1A-C58A
 with sigma of 0.02
 C57-C58A \\sim C57-C59A \\sim C57-C60A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C54 \\sim C55 \\sim C56 \\sim C55A \\sim C56A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O1 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C61A \\sim C62A \\sim C63A
\\sim C64A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim N2A \\sim C11A \\sim
C12A \\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
N5 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C39A \\sim C40A
\\sim C41A \\sim C42A \\sim C43A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C57 \\sim Si1 \\sim C58 \\sim C59 \\sim C60 \\sim Si1A \\sim C58A \\sim C59A
\\sim C60A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Rigid body (RIGU) restrains
 N2A, C11A, C12A, C13A, C14A, C15A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N2, C11, C12, C13, C14, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Same fragment restrains
{O1, C61A, C62A, C63A, C64A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1, C61, C62, C63, C64}
{C54, C55A, C56A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C54, C55, C56}
{C57, Si1A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C57, Si1, C58, C59, C60}
{N5, C39A, C40A, C41A, C42A, C43A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N5, C39, C40, C41, C42, C43}
6. Others
 Sof(H10C)=Sof(H10D)=Sof(N2A)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=
 Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=
 Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(1)
 Sof(H10A)=Sof(H10B)=Sof(N2)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=
 Sof(H15A)=Sof(H15B)=FVAR(1)
 Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=
 Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=1-FVAR(2)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=
 Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=FVAR(2)
 Sof(H57C)=Sof(H57D)=Sof(Si1A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=
 Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=
 Sof(H60F)=1-FVAR(3)
 Sof(H57A)=Sof(H57B)=Sof(Si1)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=
 Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(3)
 Sof(H54A)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C56A)=Sof(H56D)=
 Sof(H56E)=Sof(H56F)=1-FVAR(4)
 Sof(H54)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=
 Sof(H56C)=FVAR(4)
 Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=
 Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=
 Sof(H43D)=1-FVAR(5)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(5)
 Fixed Y: C56A(0.13438) C63A(0.57127)
7.a Riding coordinates:
 C55A(H55D,H55E,H55F), C56A(H56D,H56E,H56F)
7.b Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C51(H51), C54(H54), C54(H54A)
7.c Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C39(H39A,
 H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C9(H9A,
 H9B), C10(H10A,H10B), C10(H10C,H10D), C37(H37A,H37B), C38(H38A,H38B), C57(H57A,
 H57B), C57(H57C,H57D), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C11A(H11C,H11D), C12A(H12C,H12D), C13A(H13C,
 H13D), C14A(H14C,H14D), C15A(H15C,H15D), C39A(H39C,H39D), C40A(H40C,H40D),
 C41A(H41C,H41D), C42A(H42C,H42D), C43A(H43C,H43D), C61A(H61C,H61D), C62A(H62C,
 H62D), C63A(H63C,H63D), C64A(H64C,H64D)
7.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C19(H19), C20(H20), C21(H21),
 C32(H32), C33(H33), C34(H34), C35(H35), C44(H44), C47(H47), C48(H48), C49(H49)
7.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.74637(2) 0.43129(2) 0.71744(2) 0.05050(15) Uani 1 1 d . . . . .
O1 O 0.66243(19) 0.52395(16) 0.74876(18) 0.0828(9) Uani 1 1 d D U . . .
C61 C 0.6025(19) 0.548(2) 0.6954(9) 0.108(3) Uani 0.265(9) 1 d D U P A 1
H61A H 0.572433 0.510747 0.673347 0.129 Uiso 0.265(9) 1 calc R U P A 1
H61B H 0.627469 0.574266 0.660365 0.129 Uiso 0.265(9) 1 calc R U P A 1
C62 C 0.5479(14) 0.5934(11) 0.7371(12) 0.116(3) Uani 0.265(9) 1 d D U P A 1
H62A H 0.499262 0.607923 0.710106 0.140 Uiso 0.265(9) 1 calc R U P A 1
H62B H 0.576114 0.632312 0.758025 0.140 Uiso 0.265(9) 1 calc R U P A 1
C63 C 0.5317(12) 0.5366(13) 0.7909(13) 0.115(3) Uani 0.265(9) 1 d D U P A 1
H63A H 0.503818 0.553866 0.829406 0.138 Uiso 0.265(9) 1 calc R U P A 1
H63B H 0.502230 0.498385 0.769763 0.138 Uiso 0.265(9) 1 calc R U P A 1
C64 C 0.6198(13) 0.5191(18) 0.8121(9) 0.104(3) Uani 0.265(9) 1 d D U P A 1
H64A H 0.642343 0.550820 0.846779 0.125 Uiso 0.265(9) 1 calc R U P A 1
H64B H 0.624090 0.473506 0.831079 0.125 Uiso 0.265(9) 1 calc R U P A 1
N1 N 0.7003(2) 0.44537(16) 0.53033(17) 0.0544(9) Uani 1 1 d . . . . .
N3 N 0.83685(18) 0.53851(15) 0.69862(16) 0.0465(8) Uani 1 1 d . . . . .
N4 N 0.8828(2) 0.41804(17) 0.87792(17) 0.0553(9) Uani 1 1 d . . . . .
N5 N 0.7580(2) 0.52214(18) 0.99235(19) 0.0710(10) Uani 1 1 d D U . . .
C39 C 0.6758(5) 0.5075(5) 1.0112(7) 0.089(2) Uani 0.71(2) 1 d D U P B 1
H39A H 0.677836 0.472013 1.046096 0.106 Uiso 0.71(2) 1 calc R U P B 1
H39B H 0.643332 0.491083 0.970770 0.106 Uiso 0.71(2) 1 calc R U P B 1
C40 C 0.6367(6) 0.5702(5) 1.0390(7) 0.098(2) Uani 0.71(2) 1 d D U P B 1
H40A H 0.628857 0.603769 1.002365 0.118 Uiso 0.71(2) 1 calc R U P B 1
H40B H 0.584231 0.558396 1.053916 0.118 Uiso 0.71(2) 1 calc R U P B 1
C41 C 0.6881(7) 0.6003(6) 1.0990(6) 0.104(2) Uani 0.71(2) 1 d D U P B 1
H41A H 0.684431 0.571541 1.139336 0.124 Uiso 0.71(2) 1 calc R U P B 1
H41B H 0.666790 0.644606 1.109726 0.124 Uiso 0.71(2) 1 calc R U P B 1
C42 C 0.7757(7) 0.6078(6) 1.0851(7) 0.099(2) Uani 0.71(2) 1 d D U P B 1
H42A H 0.781488 0.645903 1.054105 0.119 Uiso 0.71(2) 1 calc R U P B 1
H42B H 0.807427 0.617397 1.128225 0.119 Uiso 0.71(2) 1 calc R U P B 1
C43 C 0.8075(6) 0.5447(6) 1.0532(5) 0.085(2) Uani 0.71(2) 1 d D U P B 1
H43A H 0.861835 0.553344 1.040479 0.102 Uiso 0.71(2) 1 calc R U P B 1
H43B H 0.810510 0.508597 1.087463 0.102 Uiso 0.71(2) 1 calc R U P B 1
N6 N 0.81772(19) 0.32727(16) 0.68276(16) 0.0480(8) Uani 1 1 d . . . . .
C1 C 0.7350(2) 0.4660(2) 0.5936(2) 0.0502(10) Uani 1 1 d . . . . .
C2 C 0.7795(2) 0.52445(19) 0.5810(2) 0.0479(10) Uani 1 1 d . . . . .
C3 C 0.7719(2) 0.5398(2) 0.5079(2) 0.0512(10) Uani 1 1 d . . . . .
C4 C 0.8023(3) 0.5894(2) 0.4651(2) 0.0663(12) Uani 1 1 d . . . . .
H4 H 0.836521 0.623267 0.483736 0.080 Uiso 1 1 calc R U . . .
C5 C 0.7808(3) 0.5872(3) 0.3947(3) 0.0894(17) Uani 1 1 d . . . . .
H5 H 0.800458 0.620099 0.365958 0.107 Uiso 1 1 calc R U . . .
C6 C 0.7300(3) 0.5367(3) 0.3663(3) 0.0946(17) Uani 1 1 d . . . . .
H6 H 0.716235 0.536688 0.318794 0.113 Uiso 1 1 calc R U . . .
C7 C 0.6998(3) 0.4868(3) 0.4061(2) 0.0784(14) Uani 1 1 d . . . . .
H7 H 0.666454 0.452833 0.386412 0.094 Uiso 1 1 calc R U . . .
C8 C 0.7208(2) 0.4887(2) 0.4777(2) 0.0579(11) Uani 1 1 d . . . . .
C9 C 0.6461(3) 0.3875(2) 0.5192(2) 0.0633(12) Uani 1 1 d . . . . .
H9A H 0.659784 0.353300 0.554246 0.076 Uiso 1 1 calc R U . . .
H9B H 0.653294 0.367507 0.474275 0.076 Uiso 1 1 calc R U . . .
C10 C 0.5599(3) 0.4077(2) 0.5221(3) 0.0827(15) Uani 1 1 d D . . . .
H10A H 0.551052 0.421962 0.568829 0.099 Uiso 0.547(5) 1 calc R U P C 1
H10B H 0.548133 0.445990 0.491409 0.099 Uiso 0.547(5) 1 calc R U P C 1
H10C H 0.555344 0.436531 0.562214 0.099 Uiso 0.453(5) 1 calc R U P C 2
H10D H 0.543287 0.434188 0.481183 0.099 Uiso 0.453(5) 1 calc R U P C 2
C16 C 0.8297(2) 0.55879(19) 0.6348(2) 0.0501(10) Uani 1 1 d . . . . .
H16 H 0.858121 0.597204 0.622934 0.060 Uiso 1 1 calc R U . . .
C17 C 0.8908(2) 0.57702(19) 0.74661(19) 0.0478(10) Uani 1 1 d . . . . .
C18 C 0.8647(3) 0.6376(2) 0.7771(2) 0.0592(11) Uani 1 1 d . . . . .
C19 C 0.9189(3) 0.6710(2) 0.8246(2) 0.0728(13) Uani 1 1 d . . . . .
H19 H 0.902831 0.711246 0.844615 0.087 Uiso 1 1 calc R U . . .
C20 C 0.9944(3) 0.6467(3) 0.8426(2) 0.0729(14) Uani 1 1 d . . . . .
H20 H 1.028925 0.669634 0.874794 0.087 Uiso 1 1 calc R U . . .
C21 C 1.0187(3) 0.5879(2) 0.8126(2) 0.0669(13) Uani 1 1 d . . . . .
H21 H 1.070017 0.571040 0.825441 0.080 Uiso 1 1 calc R U . . .
C22 C 0.9687(3) 0.55210(19) 0.76301(19) 0.0515(11) Uani 1 1 d . . . . .
C23 C 0.7825(3) 0.6688(2) 0.7585(3) 0.0762(14) Uani 1 1 d . . . . .
H23 H 0.747733 0.633285 0.736718 0.091 Uiso 1 1 calc R U . . .
C24 C 0.7864(4) 0.7260(3) 0.7071(3) 0.120(2) Uani 1 1 d . . . . .
H24A H 0.819376 0.761931 0.727461 0.180 Uiso 1 1 calc R U . . .
H24B H 0.732930 0.742874 0.694976 0.180 Uiso 1 1 calc R U . . .
H24C H 0.809206 0.709653 0.666301 0.180 Uiso 1 1 calc R U . . .
C25 C 0.7434(3) 0.6938(3) 0.8231(3) 0.127(2) Uani 1 1 d . . . . .
H25A H 0.744580 0.658071 0.856890 0.190 Uiso 1 1 calc R U . . .
H25B H 0.688474 0.706640 0.810464 0.190 Uiso 1 1 calc R U . . .
H25C H 0.772681 0.732369 0.842252 0.190 Uiso 1 1 calc R U . . .
C26 C 1.0016(3) 0.4925(2) 0.7235(2) 0.0578(11) Uani 1 1 d . . . . .
H26 H 0.956056 0.463728 0.706747 0.069 Uiso 1 1 calc R U . . .
C27 C 1.0625(3) 0.4483(2) 0.7666(2) 0.0777(14) Uani 1 1 d . . . . .
H27A H 1.112290 0.472677 0.775199 0.117 Uiso 1 1 calc R U . . .
H27B H 1.072064 0.407228 0.741690 0.117 Uiso 1 1 calc R U . . .
H27C H 1.041372 0.437130 0.809857 0.117 Uiso 1 1 calc R U . . .
C28 C 1.0403(3) 0.5213(2) 0.6600(2) 0.0799(14) Uani 1 1 d . . . . .
H28A H 0.999674 0.543157 0.629759 0.120 Uiso 1 1 calc R U . . .
H28B H 1.064298 0.485008 0.635747 0.120 Uiso 1 1 calc R U . . .
H28C H 1.081105 0.553807 0.675100 0.120 Uiso 1 1 calc R U . . .
C29 C 0.8477(2) 0.4001(2) 0.8138(2) 0.0531(11) Uani 1 1 d . . . . .
C30 C 0.8833(2) 0.3377(2) 0.7972(2) 0.0507(10) Uani 1 1 d . . . . .
C31 C 0.9417(3) 0.3180(2) 0.8530(2) 0.0571(11) Uani 1 1 d . . . . .
C32 C 0.9961(3) 0.2642(3) 0.8646(2) 0.0771(14) Uani 1 1 d . . . . .
H32 H 0.999189 0.229627 0.832209 0.092 Uiso 1 1 calc R U . . .
C33 C 1.0454(3) 0.2639(3) 0.9261(3) 0.0967(18) Uani 1 1 d . . . . .
H33 H 1.082761 0.229138 0.934354 0.116 Uiso 1 1 calc R U . . .
C34 C 1.0400(3) 0.3146(3) 0.9754(3) 0.0873(16) Uani 1 1 d . . . . .
H34 H 1.072802 0.312114 1.016546 0.105 Uiso 1 1 calc R U . . .
C35 C 0.9875(3) 0.3684(3) 0.9654(2) 0.0750(14) Uani 1 1 d . . . . .
H35 H 0.984535 0.402414 0.998463 0.090 Uiso 1 1 calc R U . . .
C36 C 0.9391(3) 0.3696(2) 0.9035(2) 0.0599(12) Uani 1 1 d . . . . .
C37 C 0.8597(3) 0.4790(2) 0.9159(2) 0.0641(12) Uani 1 1 d . . . . .
H37A H 0.841361 0.514088 0.883190 0.077 Uiso 1 1 calc R U . . .
H37B H 0.906332 0.496223 0.943841 0.077 Uiso 1 1 calc R U . . .
C38 C 0.7934(3) 0.4622(2) 0.9621(2) 0.0731(13) Uani 1 1 d D . . . .
H38A H 0.751173 0.437440 0.935228 0.088 Uiso 1 1 calc R U . . .
H38B H 0.814962 0.432660 0.999130 0.088 Uiso 1 1 calc R U . . .
C44 C 0.8679(2) 0.3043(2) 0.7323(2) 0.0532(11) Uani 1 1 d . . . . .
H44 H 0.895166 0.264009 0.724911 0.064 Uiso 1 1 calc R U . . .
C45 C 0.8094(2) 0.28896(19) 0.6186(2) 0.0502(10) Uani 1 1 d . . . . .
C46 C 0.8519(2) 0.3119(2) 0.5635(2) 0.0515(10) Uani 1 1 d . . . . .
C47 C 0.8405(3) 0.2775(2) 0.5007(2) 0.0711(13) Uani 1 1 d . . . . .
H47 H 0.868410 0.291501 0.463431 0.085 Uiso 1 1 calc R U . . .
C48 C 0.7885(3) 0.2231(3) 0.4927(3) 0.0858(16) Uani 1 1 d . . . . .
H48 H 0.780962 0.201283 0.450098 0.103 Uiso 1 1 calc R U . . .
C49 C 0.7478(3) 0.2010(2) 0.5470(3) 0.0798(15) Uani 1 1 d . . . . .
H49 H 0.712876 0.164199 0.540750 0.096 Uiso 1 1 calc R U . . .
C50 C 0.7577(3) 0.2325(2) 0.6111(2) 0.0618(12) Uani 1 1 d . . . . .
C51 C 0.9141(2) 0.3681(2) 0.5732(2) 0.0531(11) Uani 1 1 d . . . . .
H51 H 0.895805 0.399897 0.607511 0.064 Uiso 1 1 calc R U . . .
C52 C 0.9950(3) 0.3377(2) 0.6029(2) 0.0690(13) Uani 1 1 d . . . . .
H52A H 0.988486 0.318382 0.647665 0.104 Uiso 1 1 calc R U . . .
H52B H 1.035130 0.372777 0.607246 0.104 Uiso 1 1 calc R U . . .
H52C H 1.011668 0.302882 0.572379 0.104 Uiso 1 1 calc R U . . .
C53 C 0.9258(3) 0.4082(2) 0.5073(2) 0.0797(14) Uani 1 1 d . . . . .
H53A H 0.953158 0.380393 0.475909 0.120 Uiso 1 1 calc R U . . .
H53B H 0.957437 0.448022 0.518831 0.120 Uiso 1 1 calc R U . . .
H53C H 0.874136 0.421460 0.485862 0.120 Uiso 1 1 calc R U . . .
C54 C 0.7145(3) 0.2039(2) 0.6703(3) 0.0845(15) Uani 1 1 d D U . . .
H54 H 0.711902 0.239986 0.704949 0.101 Uiso 0.81(3) 1 calc R U P D 1
H54A H 0.717259 0.238334 0.706995 0.101 Uiso 0.19(3) 1 calc R U P D 2
C55 C 0.6273(5) 0.1783(9) 0.6520(9) 0.114(4) Uani 0.81(3) 1 d D U P D 1
H55A H 0.595559 0.214206 0.630104 0.171 Uiso 0.81(3) 1 calc R U P D 1
H55B H 0.604038 0.164509 0.693539 0.171 Uiso 0.81(3) 1 calc R U P D 1
H55C H 0.628360 0.140335 0.620944 0.171 Uiso 0.81(3) 1 calc R U P D 1
C56 C 0.7675(10) 0.1451(6) 0.7044(5) 0.109(3) Uani 0.81(3) 1 d D U P D 1
H56A H 0.771118 0.108870 0.671587 0.163 Uiso 0.81(3) 1 calc R U P D 1
H56B H 0.743197 0.128469 0.744397 0.163 Uiso 0.81(3) 1 calc R U P D 1
H56C H 0.820559 0.161998 0.717983 0.163 Uiso 0.81(3) 1 calc R U P D 1
C57 C 0.6259(3) 0.3663(2) 0.7352(2) 0.0769(13) Uani 1 1 d D U . . .
H57A H 0.583524 0.398637 0.721360 0.092 Uiso 0.935(3) 1 calc R U P E 1
H57B H 0.624789 0.333903 0.697417 0.092 Uiso 0.935(3) 1 calc R U P E 1
H57C H 0.602458 0.364121 0.687725 0.092 Uiso 0.065(3) 1 calc R U P E 2
H57D H 0.649985 0.321887 0.743315 0.092 Uiso 0.065(3) 1 calc R U P E 2
Si1 Si 0.57951(12) 0.31700(10) 0.80282(9) 0.0899(7) Uani 0.935(3) 1 d D U P E 1
C58 C 0.5661(5) 0.3667(4) 0.8829(3) 0.134(3) Uani 0.935(3) 1 d D U P E 1
H58A H 0.618029 0.378908 0.904574 0.200 Uiso 0.935(3) 1 calc R U P E 1
H58B H 0.537693 0.339602 0.914199 0.200 Uiso 0.935(3) 1 calc R U P E 1
H58C H 0.535750 0.407091 0.871087 0.200 Uiso 0.935(3) 1 calc R U P E 1
C59 C 0.4783(4) 0.2805(4) 0.7727(4) 0.133(3) Uani 0.935(3) 1 d D U P E 1
H59A H 0.440506 0.316732 0.762786 0.199 Uiso 0.935(3) 1 calc R U P E 1
H59B H 0.459652 0.251949 0.808277 0.199 Uiso 0.935(3) 1 calc R U P E 1
H59C H 0.483087 0.254076 0.731497 0.199 Uiso 0.935(3) 1 calc R U P E 1
C60 C 0.6427(4) 0.2426(3) 0.8357(3) 0.136(3) Uani 0.935(3) 1 d D U P E 1
H60A H 0.639099 0.207007 0.801693 0.204 Uiso 0.935(3) 1 calc R U P E 1
H60B H 0.623444 0.226275 0.878010 0.204 Uiso 0.935(3) 1 calc R U P E 1
H60C H 0.697947 0.256712 0.844028 0.204 Uiso 0.935(3) 1 calc R U P E 1
N2 N 0.5048(7) 0.3513(6) 0.5017(5) 0.088(2) Uani 0.547(5) 1 d D U P C 1
C11 C 0.4249(6) 0.3745(5) 0.4760(7) 0.108(2) Uani 0.547(5) 1 d D U P C 1
H11A H 0.429708 0.403771 0.436295 0.129 Uiso 0.547(5) 1 calc R U P C 1
H11B H 0.402026 0.401201 0.511736 0.129 Uiso 0.547(5) 1 calc R U P C 1
C12 C 0.3678(7) 0.3162(6) 0.4551(6) 0.115(2) Uani 0.547(5) 1 d D U P C 1
H12A H 0.387503 0.291060 0.416839 0.138 Uiso 0.547(5) 1 calc R U P C 1
H12B H 0.314519 0.333660 0.440647 0.138 Uiso 0.547(5) 1 calc R U P C 1
C13 C 0.3638(8) 0.2700(10) 0.5179(8) 0.118(3) Uani 0.547(5) 1 d D U P C 1
H13A H 0.342839 0.294800 0.555859 0.142 Uiso 0.547(5) 1 calc R U P C 1
H13B H 0.328403 0.231699 0.506448 0.142 Uiso 0.547(5) 1 calc R U P C 1
C14 C 0.4471(6) 0.2456(6) 0.5382(7) 0.127(3) Uani 0.547(5) 1 d D U P C 1
H14A H 0.469062 0.222533 0.499636 0.152 Uiso 0.547(5) 1 calc R U P C 1
H14B H 0.446922 0.214191 0.576750 0.152 Uiso 0.547(5) 1 calc R U P C 1
C15 C 0.4984(7) 0.3090(6) 0.5592(6) 0.114(2) Uani 0.547(5) 1 d D U P C 1
H15A H 0.473392 0.333750 0.595163 0.137 Uiso 0.547(5) 1 calc R U P C 1
H15B H 0.551743 0.294908 0.577662 0.137 Uiso 0.547(5) 1 calc R U P C 1
N2A N 0.5052(9) 0.3500(8) 0.5261(6) 0.092(3) Uani 0.453(5) 1 d D U P C 2
C11A C 0.4705(9) 0.3383(7) 0.4592(7) 0.112(3) Uani 0.453(5) 1 d D U P C 2
H11C H 0.512919 0.332056 0.428211 0.134 Uiso 0.453(5) 1 calc R U P C 2
H11D H 0.439292 0.377860 0.443588 0.134 Uiso 0.453(5) 1 calc R U P C 2
C12A C 0.4158(9) 0.2761(7) 0.4551(8) 0.125(3) Uani 0.453(5) 1 d D U P C 2
H12C H 0.391119 0.272116 0.408163 0.150 Uiso 0.453(5) 1 calc R U P C 2
H12D H 0.448671 0.235975 0.464678 0.150 Uiso 0.453(5) 1 calc R U P C 2
C13A C 0.3512(10) 0.2777(14) 0.5036(8) 0.119(3) Uani 0.453(5) 1 d D U P C 2
H13C H 0.324762 0.233807 0.504924 0.143 Uiso 0.453(5) 1 calc R U P C 2
H13D H 0.311149 0.311827 0.489484 0.143 Uiso 0.453(5) 1 calc R U P C 2
C14A C 0.3934(8) 0.2951(7) 0.5743(7) 0.117(3) Uani 0.453(5) 1 d D U P C 2
H14C H 0.353137 0.300208 0.607446 0.141 Uiso 0.453(5) 1 calc R U P C 2
H14D H 0.428433 0.257702 0.589581 0.141 Uiso 0.453(5) 1 calc R U P C 2
C15A C 0.4421(7) 0.3585(6) 0.5734(7) 0.098(2) Uani 0.453(5) 1 d D U P C 2
H15C H 0.407618 0.396352 0.558459 0.118 Uiso 0.453(5) 1 calc R U P C 2
H15D H 0.466098 0.368184 0.619629 0.118 Uiso 0.453(5) 1 calc R U P C 2
C55A C 0.6263(15) 0.204(3) 0.636(3) 0.098(7) Uani 0.19(3) 1 d D U P D 2
H55D H 0.618547 0.176624 0.594792 0.147 Uiso 0.19(3) 1 d R U P D 2
H55E H 0.616986 0.251034 0.623562 0.147 Uiso 0.19(3) 1 d R U P D 2
H55F H 0.589146 0.190394 0.668422 0.147 Uiso 0.19(3) 1 d R U P D 2
C56A C 0.735(4) 0.134380 0.7053(19) 0.101(8) Uani 0.19(3) 1 d D U P D 2
H56D H 0.784101 0.110740 0.698548 0.151 Uiso 0.19(3) 1 d R U P D 2
H56E H 0.689721 0.105610 0.691708 0.151 Uiso 0.19(3) 1 d R U P D 2
H56F H 0.733711 0.146240 0.753318 0.151 Uiso 0.19(3) 1 d R U P D 2
Si1A Si 0.5345(12) 0.3551(14) 0.7803(12) 0.104(4) Uani 0.065(3) 1 d D U P E 2
C58A C 0.528(3) 0.410(4) 0.858(3) 0.121(9) Uani 0.065(3) 1 d D U P E 2
H58D H 0.519897 0.456599 0.843001 0.182 Uiso 0.065(3) 1 calc R U P E 2
H58E H 0.577968 0.407219 0.886564 0.182 Uiso 0.065(3) 1 calc R U P E 2
H58F H 0.484432 0.395804 0.883162 0.182 Uiso 0.065(3) 1 calc R U P E 2
C59A C 0.4399(13) 0.377(4) 0.726(3) 0.121(12) Uani 0.065(3) 1 d D U P E 2
H59D H 0.396449 0.382742 0.755656 0.181 Uiso 0.065(3) 1 calc R U P E 2
H59E H 0.426890 0.341605 0.693514 0.181 Uiso 0.065(3) 1 calc R U P E 2
H59F H 0.447648 0.419019 0.701968 0.181 Uiso 0.065(3) 1 calc R U P E 2
C60A C 0.519(3) 0.266(2) 0.810(4) 0.111(7) Uani 0.065(3) 1 d D U P E 2
H60D H 0.569944 0.245050 0.821570 0.167 Uiso 0.065(3) 1 calc R U P E 2
H60E H 0.489241 0.241113 0.773985 0.167 Uiso 0.065(3) 1 calc R U P E 2
H60F H 0.488477 0.267050 0.850470 0.167 Uiso 0.065(3) 1 calc R U P E 2
C39A C 0.6939(14) 0.4993(11) 1.0346(14) 0.090(3) Uani 0.29(2) 1 d D U P B 2
H39C H 0.716673 0.468397 1.070013 0.108 Uiso 0.29(2) 1 calc R U P B 2
H39D H 0.653848 0.474381 1.005490 0.108 Uiso 0.29(2) 1 calc R U P B 2
C40A C 0.6526(14) 0.5578(13) 1.0693(17) 0.098(3) Uani 0.29(2) 1 d D U P B 2
H40C H 0.610165 0.540724 1.096224 0.118 Uiso 0.29(2) 1 calc R U P B 2
H40D H 0.628982 0.589143 1.034774 0.118 Uiso 0.29(2) 1 calc R U P B 2
C41A C 0.7178(19) 0.5936(14) 1.1167(12) 0.102(3) Uani 0.29(2) 1 d D U P B 2
H41C H 0.694631 0.629977 1.142436 0.122 Uiso 0.29(2) 1 calc R U P B 2
H41D H 0.744457 0.561725 1.149200 0.122 Uiso 0.29(2) 1 calc R U P B 2
C42A C 0.7773(18) 0.6219(12) 1.0674(15) 0.098(3) Uani 0.29(2) 1 d D U P B 2
H42C H 0.749134 0.648927 1.031250 0.117 Uiso 0.29(2) 1 calc R U P B 2
H42D H 0.817532 0.650175 1.092497 0.117 Uiso 0.29(2) 1 calc R U P B 2
C43A C 0.8169(12) 0.5605(13) 1.0365(14) 0.086(3) Uani 0.29(2) 1 d D U P B 2
H43C H 0.860243 0.575475 1.009435 0.104 Uiso 0.29(2) 1 calc R U P B 2
H43D H 0.839943 0.531450 1.073406 0.104 Uiso 0.29(2) 1 calc R U P B 2
C61A C 0.6024(7) 0.5567(9) 0.7021(4) 0.106(2) Uani 0.735(9) 1 d D U P A 2
H61C H 0.595328 0.532366 0.658439 0.127 Uiso 0.735(9) 1 calc R U P A 2
H61D H 0.617825 0.603181 0.693003 0.127 Uiso 0.735(9) 1 calc R U P A 2
C62A C 0.5254(5) 0.5548(5) 0.7394(5) 0.123(2) Uani 0.735(9) 1 d D U P A 2
H62C H 0.500016 0.510375 0.736751 0.147 Uiso 0.735(9) 1 calc R U P A 2
H62D H 0.487044 0.589162 0.722387 0.147 Uiso 0.735(9) 1 calc R U P A 2
C63A C 0.5637(5) 0.571270 0.8148(4) 0.116(2) Uani 0.735(9) 1 d D U P A 2
H63C H 0.572991 0.619662 0.820648 0.139 Uiso 0.735(9) 1 calc R U P A 2
H63D H 0.529055 0.555730 0.849543 0.139 Uiso 0.735(9) 1 calc R U P A 2
C64A C 0.6426(5) 0.5324(6) 0.8194(4) 0.103(2) Uani 0.735(9) 1 d D U P A 2
H64C H 0.684426 0.557813 0.845967 0.123 Uiso 0.735(9) 1 calc R U P A 2
H64D H 0.636396 0.488634 0.841364 0.123 Uiso 0.735(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.403(4) . ?
Y1 N3 2.634(5) . ?
Y1 N6 2.485(5) . ?
Y1 C1 2.485(6) . ?
Y1 C29 2.488(5) . ?
Y1 C57 2.424(6) . ?
O1 C61 1.457(15) . ?
O1 C64 1.469(14) . ?
O1 C61A 1.444(8) . ?
O1 C64A 1.443(8) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.545(16) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.567(15) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.528(15) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
N1 C1 1.374(5) . ?
N1 C8 1.393(5) . ?
N1 C9 1.458(5) . ?
N3 C16 1.295(5) . ?
N3 C17 1.453(5) . ?
N4 C29 1.376(5) . ?
N4 C36 1.398(5) . ?
N4 C37 1.473(5) . ?
N5 C39 1.472(8) . ?
N5 C43 1.453(8) . ?
N5 C38 1.461(5) . ?
N5 C39A 1.467(13) . ?
N5 C43A 1.457(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.513(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.507(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.511(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.501(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
N6 C44 1.301(5) . ?
N6 C45 1.450(5) . ?
C1 C2 1.400(6) . ?
C2 C3 1.444(6) . ?
C2 C16 1.449(5) . ?
C3 C4 1.401(6) . ?
C3 C8 1.412(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.402(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.493(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 N2 1.472(10) . ?
C10 N2A 1.461(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.414(6) . ?
C17 C22 1.398(6) . ?
C18 C19 1.400(6) . ?
C18 C23 1.514(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.363(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.370(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.407(6) . ?
C22 C26 1.526(6) . ?
C23 H23 0.9800 . ?
C23 C24 1.507(7) . ?
C23 C25 1.538(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 H26 0.9800 . ?
C26 C27 1.531(6) . ?
C26 C28 1.540(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.411(6) . ?
C30 C31 1.446(6) . ?
C30 C44 1.424(6) . ?
C31 C32 1.399(6) . ?
C31 C36 1.412(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.512(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C44 H44 0.9300 . ?
C45 C46 1.400(6) . ?
C45 C50 1.406(6) . ?
C46 C47 1.393(6) . ?
C46 C51 1.515(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.377(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.365(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.387(6) . ?
C50 C54 1.508(6) . ?
C51 H51 0.9800 . ?
C51 C52 1.541(6) . ?
C51 C53 1.525(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54 0.9800 . ?
C54 H54A 0.9800 . ?
C54 C55 1.549(8) . ?
C54 C56 1.568(8) . ?
C54 C55A 1.563(16) . ?
C54 C56A 1.553(14) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C57 H57D 0.9700 . ?
C57 Si1 1.848(5) . ?
C57 Si1A 1.826(13) . ?
Si1 C58 1.861(6) . ?
Si1 C59 1.879(7) . ?
Si1 C60 1.883(7) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
N2 C11 1.455(11) . ?
N2 C15 1.402(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.524(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.524(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.489(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.546(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N2A C11A 1.395(13) . ?
N2A C15A 1.457(13) . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.522(12) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.483(13) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.526(14) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.488(11) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C55A H55D 0.9601 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C56A H56D 0.9600 . ?
C56A H56E 0.9599 . ?
C56A H56F 0.9601 . ?
Si1A C58A 1.858(15) . ?
Si1A C59A 1.871(15) . ?
Si1A C60A 1.867(15) . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C39A C40A 1.524(14) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.534(14) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C41A C42A 1.533(15) . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C42A C43A 1.522(14) . ?
C43A H43C 0.9700 . ?
C43A H43D 0.9700 . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C61A C62A 1.520(12) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C62A C63A 1.578(10) . ?
C63A H63C 0.9700 . ?
C63A H63D 0.9700 . ?
C63A C64A 1.514(9) . ?
C64A H64C 0.9700 . ?
C64A H64D 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
O1 Y1 N3 77.11(18) . . ?
O1 Y1 N6 173.00(11) . . ?
O1 Y1 C1 91.97(14) . . ?
O1 Y1 C29 111.71(16) . . ?
O1 Y1 C57 82.0(2) . . ?
N6 Y1 N3 109.39(17) . . ?
N6 Y1 C1 88.08(14) . . ?
N6 Y1 C29 71.96(15) . . ?
C1 Y1 N3 69.29(12) . . ?
C1 Y1 C29 141.74(14) . . ?
C29 Y1 N3 86.62(15) . . ?
C57 Y1 N3 158.41(13) . . ?
C57 Y1 N6 91.27(19) . . ?
C57 Y1 C1 106.39(15) . . ?
C57 Y1 C29 106.35(18) . . ?
C61 O1 Y1 116.6(12) . . ?
C61 O1 C64 105.4(13) . . ?
C64 O1 Y1 119.4(12) . . ?
C61A O1 Y1 124.5(5) . . ?
C64A O1 Y1 120.6(4) . . ?
C64A O1 C61A 110.0(5) . . ?
O1 C61 H61A 111.3 . . ?
O1 C61 H61B 111.3 . . ?
O1 C61 C62 102.4(14) . . ?
H61A C61 H61B 109.2 . . ?
C62 C61 H61A 111.3 . . ?
C62 C61 H61B 111.3 . . ?
C61 C62 H62A 112.8 . . ?
C61 C62 H62B 112.8 . . ?
C61 C62 C63 94.4(18) . . ?
H62A C62 H62B 110.3 . . ?
C63 C62 H62A 112.8 . . ?
C63 C62 H62B 112.8 . . ?
C62 C63 H63A 112.3 . . ?
C62 C63 H63B 112.3 . . ?
H63A C63 H63B 109.9 . . ?
C64 C63 C62 97.3(15) . . ?
C64 C63 H63A 112.3 . . ?
C64 C63 H63B 112.3 . . ?
O1 C64 C63 106.1(13) . . ?
O1 C64 H64A 110.5 . . ?
O1 C64 H64B 110.5 . . ?
C63 C64 H64A 110.5 . . ?
C63 C64 H64B 110.5 . . ?
H64A C64 H64B 108.7 . . ?
C1 N1 C8 111.2(4) . . ?
C1 N1 C9 125.0(3) . . ?
C8 N1 C9 123.7(4) . . ?
C16 N3 Y1 111.7(3) . . ?
C16 N3 C17 117.0(3) . . ?
C17 N3 Y1 131.3(2) . . ?
C29 N4 C36 111.6(4) . . ?
C29 N4 C37 123.4(4) . . ?
C36 N4 C37 124.9(4) . . ?
C43 N5 C39 109.6(6) . . ?
C43 N5 C38 110.6(5) . . ?
C38 N5 C39 110.7(5) . . ?
C38 N5 C39A 108.1(9) . . ?
C43A N5 C38 112.3(10) . . ?
C43A N5 C39A 108.4(12) . . ?
N5 C39 H39A 109.4 . . ?
N5 C39 H39B 109.4 . . ?
N5 C39 C40 111.2(6) . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 C39 111.2(7) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
C40 C41 C42 113.3(7) . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 C41 111.7(8) . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
N5 C43 C42 113.0(7) . . ?
N5 C43 H43A 109.0 . . ?
N5 C43 H43B 109.0 . . ?
C42 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C44 N6 Y1 112.3(3) . . ?
C44 N6 C45 117.5(3) . . ?
C45 N6 Y1 130.2(2) . . ?
N1 C1 Y1 140.7(3) . . ?
N1 C1 C2 106.1(3) . . ?
C2 C1 Y1 113.2(3) . . ?
C1 C2 C3 109.7(4) . . ?
C1 C2 C16 122.6(4) . . ?
C3 C2 C16 127.5(4) . . ?
C4 C3 C2 135.9(4) . . ?
C4 C3 C8 119.0(4) . . ?
C8 C3 C2 105.1(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(5) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(5) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 121.2 . . ?
C6 C7 C8 117.6(5) . . ?
C8 C7 H7 121.2 . . ?
N1 C8 C3 107.9(4) . . ?
N1 C8 C7 130.6(4) . . ?
C7 C8 C3 121.5(4) . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
N1 C9 C10 111.7(4) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 H10C 108.9 . . ?
C9 C10 H10D 108.9 . . ?
H10A C10 H10B 108.0 . . ?
H10C C10 H10D 107.7 . . ?
N2 C10 C9 111.6(6) . . ?
N2 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
N2A C10 C9 113.5(8) . . ?
N2A C10 H10C 108.9 . . ?
N2A C10 H10D 108.9 . . ?
N3 C16 C2 123.1(4) . . ?
N3 C16 H16 118.5 . . ?
C2 C16 H16 118.5 . . ?
C18 C17 N3 120.8(4) . . ?
C22 C17 N3 118.4(4) . . ?
C22 C17 C18 120.8(4) . . ?
C17 C18 C23 122.9(4) . . ?
C19 C18 C17 117.8(4) . . ?
C19 C18 C23 119.2(4) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.3(5) . . ?
C20 C19 H19 118.8 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.1(4) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 118.9 . . ?
C20 C21 C22 122.2(5) . . ?
C22 C21 H21 118.9 . . ?
C17 C22 C21 117.7(4) . . ?
C17 C22 C26 121.2(4) . . ?
C21 C22 C26 120.7(4) . . ?
C18 C23 H23 107.7 . . ?
C18 C23 C25 111.6(5) . . ?
C24 C23 C18 112.1(4) . . ?
C24 C23 H23 107.7 . . ?
C24 C23 C25 109.9(5) . . ?
C25 C23 H23 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 108.1 . . ?
C22 C26 C27 114.3(4) . . ?
C22 C26 C28 107.9(4) . . ?
C27 C26 H26 108.1 . . ?
C27 C26 C28 110.1(4) . . ?
C28 C26 H26 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 Y1 145.8(3) . . ?
N4 C29 C30 105.8(4) . . ?
C30 C29 Y1 108.4(3) . . ?
C29 C30 C31 109.4(4) . . ?
C29 C30 C44 123.6(4) . . ?
C44 C30 C31 126.7(4) . . ?
C32 C31 C30 135.2(4) . . ?
C32 C31 C36 119.2(4) . . ?
C36 C31 C30 105.6(4) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 C31 118.0(5) . . ?
C33 C32 H32 121.0 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.3(5) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 122.1(5) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 H35 121.6 . . ?
C34 C35 C36 116.8(5) . . ?
C36 C35 H35 121.6 . . ?
N4 C36 C31 107.6(4) . . ?
C35 C36 N4 129.9(5) . . ?
C35 C36 C31 122.5(5) . . ?
N4 C37 H37A 109.6 . . ?
N4 C37 H37B 109.6 . . ?
N4 C37 C38 110.4(4) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
N5 C38 C37 113.4(4) . . ?
N5 C38 H38A 108.9 . . ?
N5 C38 H38B 108.9 . . ?
C37 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
N6 C44 C30 123.4(4) . . ?
N6 C44 H44 118.3 . . ?
C30 C44 H44 118.3 . . ?
C46 C45 N6 117.8(4) . . ?
C46 C45 C50 121.2(4) . . ?
C50 C45 N6 120.9(4) . . ?
C45 C46 C51 121.5(4) . . ?
C47 C46 C45 117.9(4) . . ?
C47 C46 C51 120.4(4) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(4) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.5(5) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.4 . . ?
C48 C49 C50 121.1(5) . . ?
C50 C49 H49 119.4 . . ?
C45 C50 C54 122.8(4) . . ?
C49 C50 C45 118.2(4) . . ?
C49 C50 C54 119.0(4) . . ?
C46 C51 H51 107.7 . . ?
C46 C51 C52 109.3(4) . . ?
C46 C51 C53 114.0(4) . . ?
C52 C51 H51 107.7 . . ?
C53 C51 H51 107.7 . . ?
C53 C51 C52 110.4(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 107.5 . . ?
C50 C54 H54A 107.2 . . ?
C50 C54 C55 116.2(8) . . ?
C50 C54 C56 108.0(6) . . ?
C50 C54 C55A 99(2) . . ?
C50 C54 C56A 124(2) . . ?
C55 C54 H54 107.5 . . ?
C55 C54 C56 109.9(5) . . ?
C56 C54 H54 107.5 . . ?
C55A C54 H54A 107.2 . . ?
C56A C54 H54A 107.2 . . ?
C56A C54 C55A 110.8(15) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Y1 C57 H57A 101.8 . . ?
Y1 C57 H57B 101.8 . . ?
Y1 C57 H57C 99.4 . . ?
Y1 C57 H57D 99.4 . . ?
H57A C57 H57B 104.7 . . ?
H57C C57 H57D 104.0 . . ?
Si1 C57 Y1 140.7(3) . . ?
Si1 C57 H57A 101.8 . . ?
Si1 C57 H57B 101.8 . . ?
Si1A C57 Y1 149.4(8) . . ?
Si1A C57 H57C 99.4 . . ?
Si1A C57 H57D 99.4 . . ?
C57 Si1 C58 113.5(3) . . ?
C57 Si1 C59 113.3(3) . . ?
C57 Si1 C60 113.2(3) . . ?
C58 Si1 C59 107.2(3) . . ?
C58 Si1 C60 103.2(4) . . ?
C59 Si1 C60 105.6(4) . . ?
Si1 C58 H58A 109.5 . . ?
Si1 C58 H58B 109.5 . . ?
Si1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si1 C60 H60A 109.5 . . ?
Si1 C60 H60B 109.5 . . ?
Si1 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C11 N2 C10 112.8(9) . . ?
C15 N2 C10 108.7(8) . . ?
C15 N2 C11 109.3(10) . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
N2 C11 C12 112.8(9) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
C11 C12 C13 107.7(11) . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
C12 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 C12 107.6(11) . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
C13 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
C13 C14 C15 107.0(12) . . ?
H14A C14 H14B 108.6 . . ?
C15 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
N2 C15 C14 110.2(10) . . ?
N2 C15 H15A 109.6 . . ?
N2 C15 H15B 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C11A N2A C10 107.0(10) . . ?
C11A N2A C15A 109.7(13) . . ?
C15A N2A C10 115.3(11) . . ?
N2A C11A H11C 109.1 . . ?
N2A C11A H11D 109.1 . . ?
N2A C11A C12A 112.4(12) . . ?
H11C C11A H11D 107.8 . . ?
C12A C11A H11C 109.1 . . ?
C12A C11A H11D 109.1 . . ?
C11A C12A H12C 108.7 . . ?
C11A C12A H12D 108.7 . . ?
H12C C12A H12D 107.6 . . ?
C13A C12A C11A 114.2(14) . . ?
C13A C12A H12C 108.7 . . ?
C13A C12A H12D 108.7 . . ?
C12A C13A H13C 110.6 . . ?
C12A C13A H13D 110.6 . . ?
C12A C13A C14A 105.5(14) . . ?
H13C C13A H13D 108.8 . . ?
C14A C13A H13C 110.6 . . ?
C14A C13A H13D 110.6 . . ?
C13A C14A H14C 109.0 . . ?
C13A C14A H14D 109.0 . . ?
H14C C14A H14D 107.8 . . ?
C15A C14A C13A 112.9(14) . . ?
C15A C14A H14C 109.0 . . ?
C15A C14A H14D 109.0 . . ?
N2A C15A C14A 109.3(10) . . ?
N2A C15A H15C 109.8 . . ?
N2A C15A H15D 109.8 . . ?
C14A C15A H15C 109.8 . . ?
C14A C15A H15D 109.8 . . ?
H15C C15A H15D 108.3 . . ?
C54 C55A H55D 114.3 . . ?
C54 C55A H55E 103.6 . . ?
C54 C55A H55F 110.3 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C54 C56A H56D 121.7 . . ?
C54 C56A H56E 105.2 . . ?
C54 C56A H56F 100.8 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C57 Si1A C58A 114.6(12) . . ?
C57 Si1A C59A 113.5(12) . . ?
C57 Si1A C60A 113.9(12) . . ?
C58A Si1A C59A 102.5(19) . . ?
C58A Si1A C60A 106(2) . . ?
C60A Si1A C59A 105.0(19) . . ?
Si1A C58A H58D 109.5 . . ?
Si1A C58A H58E 109.5 . . ?
Si1A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
Si1A C59A H59D 109.5 . . ?
Si1A C59A H59E 109.5 . . ?
Si1A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
Si1A C60A H60D 109.5 . . ?
Si1A C60A H60E 109.5 . . ?
Si1A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
N5 C39A H39C 109.0 . . ?
N5 C39A H39D 109.0 . . ?
N5 C39A C40A 112.8(14) . . ?
H39C C39A H39D 107.8 . . ?
C40A C39A H39C 109.0 . . ?
C40A C39A H39D 109.0 . . ?
C39A C40A H40C 110.4 . . ?
C39A C40A H40D 110.4 . . ?
C39A C40A C41A 106.8(15) . . ?
H40C C40A H40D 108.6 . . ?
C41A C40A H40C 110.4 . . ?
C41A C40A H40D 110.4 . . ?
C40A C41A H41C 110.8 . . ?
C40A C41A H41D 110.8 . . ?
H41C C41A H41D 108.9 . . ?
C42A C41A C40A 104.8(16) . . ?
C42A C41A H41C 110.8 . . ?
C42A C41A H41D 110.8 . . ?
C41A C42A H42C 110.5 . . ?
C41A C42A H42D 110.5 . . ?
H42C C42A H42D 108.7 . . ?
C43A C42A C41A 106.1(16) . . ?
C43A C42A H42C 110.5 . . ?
C43A C42A H42D 110.5 . . ?
N5 C43A C42A 110.5(15) . . ?
N5 C43A H43C 109.5 . . ?
N5 C43A H43D 109.5 . . ?
C42A C43A H43C 109.5 . . ?
C42A C43A H43D 109.5 . . ?
H43C C43A H43D 108.1 . . ?
O1 C61A H61C 110.8 . . ?
O1 C61A H61D 110.8 . . ?
O1 C61A C62A 104.9(8) . . ?
H61C C61A H61D 108.8 . . ?
C62A C61A H61C 110.8 . . ?
C62A C61A H61D 110.8 . . ?
C61A C62A H62C 112.1 . . ?
C61A C62A H62D 112.1 . . ?
C61A C62A C63A 98.2(8) . . ?
H62C C62A H62D 109.8 . . ?
C63A C62A H62C 112.1 . . ?
C63A C62A H62D 112.1 . . ?
C62A C63A H63C 111.1 . . ?
C62A C63A H63D 111.1 . . ?
H63C C63A H63D 109.0 . . ?
C64A C63A C62A 103.5(6) . . ?
C64A C63A H63C 111.1 . . ?
C64A C63A H63D 111.1 . . ?
O1 C64A C63A 105.4(6) . . ?
O1 C64A H64C 110.7 . . ?
O1 C64A H64D 110.7 . . ?
C63A C64A H64C 110.7 . . ?
C63A C64A H64D 110.7 . . ?
H64C C64A H64D 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
Y1 O1 C61 C62 166.8(18) . . . . ?
Y1 O1 C64 C63 -129.3(17) . . . . ?
Y1 O1 C61A C62A 127.4(7) . . . . ?
Y1 O1 C64A C63A -154.7(4) . . . . ?
Y1 N3 C16 C2 -1.8(4) . . . . ?
Y1 N3 C17 C18 -97.2(4) . . . . ?
Y1 N3 C17 C22 81.5(4) . . . . ?
Y1 N6 C44 C30 -3.5(4) . . . . ?
Y1 N6 C45 C46 83.2(4) . . . . ?
Y1 N6 C45 C50 -94.0(4) . . . . ?
Y1 C1 C2 C3 178.1(2) . . . . ?
Y1 C1 C2 C16 2.6(5) . . . . ?
Y1 C29 C30 C31 -179.2(2) . . . . ?
Y1 C29 C30 C44 6.3(5) . . . . ?
Y1 C57 Si1 C58 57.5(5) . . . . ?
Y1 C57 Si1 C59 -180.0(4) . . . . ?
Y1 C57 Si1 C60 -59.7(5) . . . . ?
Y1 C57 Si1A C58A -12(3) . . . . ?
Y1 C57 Si1A C59A 105(3) . . . . ?
Y1 C57 Si1A C60A -135(3) . . . . ?
O1 C61 C62 C63 -54(3) . . . . ?
O1 C61A C62A C63A 40.2(12) . . . . ?
C61 O1 C64 C63 4(3) . . . . ?
C61 C62 C63 C64 53(3) . . . . ?
C62 C63 C64 O1 -37(3) . . . . ?
C64 O1 C61 C62 32(4) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
N1 C1 C2 C16 -175.7(3) . . . . ?
N1 C9 C10 N2 172.4(5) . . . . ?
N1 C9 C10 N2A -167.6(6) . . . . ?
N3 C17 C18 C19 178.0(3) . . . . ?
N3 C17 C18 C23 -4.6(6) . . . . ?
N3 C17 C22 C21 -176.4(3) . . . . ?
N3 C17 C22 C26 9.7(5) . . . . ?
N4 C29 C30 C31 -0.4(4) . . . . ?
N4 C29 C30 C44 -174.9(3) . . . . ?
N4 C37 C38 N5 -170.3(4) . . . . ?
N5 C39 C40 C41 -55.2(9) . . . . ?
N5 C39A C40A C41A -61(2) . . . . ?
C39 N5 C43 C42 -59.8(8) . . . . ?
C39 N5 C38 C37 156.3(7) . . . . ?
C39 C40 C41 C42 47.9(12) . . . . ?
C40 C41 C42 C43 -46.2(12) . . . . ?
C41 C42 C43 N5 52.4(11) . . . . ?
C43 N5 C39 C40 60.8(8) . . . . ?
C43 N5 C38 C37 -82.0(7) . . . . ?
N6 C45 C46 C47 -176.4(4) . . . . ?
N6 C45 C46 C51 9.1(5) . . . . ?
N6 C45 C50 C49 175.3(4) . . . . ?
N6 C45 C50 C54 -6.3(6) . . . . ?
C1 N1 C8 C3 0.5(4) . . . . ?
C1 N1 C8 C7 179.4(4) . . . . ?
C1 N1 C9 C10 90.8(5) . . . . ?
C1 C2 C3 C4 -178.7(5) . . . . ?
C1 C2 C3 C8 0.4(4) . . . . ?
C1 C2 C16 N3 -0.5(6) . . . . ?
C2 C3 C4 C5 179.8(5) . . . . ?
C2 C3 C8 N1 -0.5(4) . . . . ?
C2 C3 C8 C7 -179.6(4) . . . . ?
C3 C2 C16 N3 -175.2(4) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C4 C3 C8 N1 178.8(3) . . . . ?
C4 C3 C8 C7 -0.3(6) . . . . ?
C4 C5 C6 C7 -0.5(9) . . . . ?
C5 C6 C7 C8 0.9(8) . . . . ?
C6 C7 C8 N1 -179.4(5) . . . . ?
C6 C7 C8 C3 -0.5(7) . . . . ?
C8 N1 C1 Y1 -177.7(3) . . . . ?
C8 N1 C1 C2 -0.2(4) . . . . ?
C8 N1 C9 C10 -86.4(5) . . . . ?
C8 C3 C4 C5 0.7(6) . . . . ?
C9 N1 C1 Y1 4.8(6) . . . . ?
C9 N1 C1 C2 -177.7(3) . . . . ?
C9 N1 C8 C3 178.0(3) . . . . ?
C9 N1 C8 C7 -3.0(7) . . . . ?
C9 C10 N2 C11 -155.8(9) . . . . ?
C9 C10 N2 C15 82.8(11) . . . . ?
C9 C10 N2A C11A -98.6(13) . . . . ?
C9 C10 N2A C15A 139.1(11) . . . . ?
C10 N2 C11 C12 -179.8(9) . . . . ?
C10 N2 C15 C14 -174.9(9) . . . . ?
C10 N2A C11A C12A 176.3(11) . . . . ?
C10 N2A C15A C14A -177.7(10) . . . . ?
C16 N3 C17 C18 82.4(5) . . . . ?
C16 N3 C17 C22 -98.9(4) . . . . ?
C16 C2 C3 C4 -3.5(7) . . . . ?
C16 C2 C3 C8 175.7(4) . . . . ?
C17 N3 C16 C2 178.5(3) . . . . ?
C17 C18 C19 C20 -0.9(6) . . . . ?
C17 C18 C23 C24 -98.8(5) . . . . ?
C17 C18 C23 C25 137.5(4) . . . . ?
C17 C22 C26 C27 -149.3(4) . . . . ?
C17 C22 C26 C28 87.9(5) . . . . ?
C18 C17 C22 C21 2.3(6) . . . . ?
C18 C17 C22 C26 -171.6(3) . . . . ?
C18 C19 C20 C21 0.9(7) . . . . ?
C19 C18 C23 C24 78.6(6) . . . . ?
C19 C18 C23 C25 -45.2(6) . . . . ?
C19 C20 C21 C22 0.9(7) . . . . ?
C20 C21 C22 C17 -2.4(6) . . . . ?
C20 C21 C22 C26 171.5(4) . . . . ?
C21 C22 C26 C27 36.9(5) . . . . ?
C21 C22 C26 C28 -85.9(5) . . . . ?
C22 C17 C18 C19 -0.7(6) . . . . ?
C22 C17 C18 C23 176.7(4) . . . . ?
C23 C18 C19 C20 -178.5(4) . . . . ?
C29 N4 C36 C31 0.9(4) . . . . ?
C29 N4 C36 C35 179.7(4) . . . . ?
C29 N4 C37 C38 90.6(5) . . . . ?
C29 C30 C31 C32 -177.3(5) . . . . ?
C29 C30 C31 C36 0.9(4) . . . . ?
C29 C30 C44 N6 -2.1(6) . . . . ?
C30 C31 C32 C33 178.2(5) . . . . ?
C30 C31 C36 N4 -1.1(4) . . . . ?
C30 C31 C36 C35 -180.0(4) . . . . ?
C31 C30 C44 N6 -175.7(4) . . . . ?
C31 C32 C33 C34 1.4(8) . . . . ?
C32 C31 C36 N4 177.5(4) . . . . ?
C32 C31 C36 C35 -1.4(6) . . . . ?
C32 C33 C34 C35 -1.8(8) . . . . ?
C33 C34 C35 C36 0.6(7) . . . . ?
C34 C35 C36 N4 -177.7(4) . . . . ?
C34 C35 C36 C31 1.0(7) . . . . ?
C36 N4 C29 Y1 177.7(4) . . . . ?
C36 N4 C29 C30 -0.3(4) . . . . ?
C36 N4 C37 C38 -85.7(5) . . . . ?
C36 C31 C32 C33 0.2(6) . . . . ?
C37 N4 C29 Y1 1.0(7) . . . . ?
C37 N4 C29 C30 -177.1(3) . . . . ?
C37 N4 C36 C31 177.6(3) . . . . ?
C37 N4 C36 C35 -3.6(7) . . . . ?
C38 N5 C39 C40 -176.9(6) . . . . ?
C38 N5 C43 C42 177.9(6) . . . . ?
C38 N5 C39A C40A 179.7(13) . . . . ?
C38 N5 C43A C42A -179.4(13) . . . . ?
C44 N6 C45 C46 -99.2(4) . . . . ?
C44 N6 C45 C50 83.6(5) . . . . ?
C44 C30 C31 C32 -3.0(8) . . . . ?
C44 C30 C31 C36 175.2(4) . . . . ?
C45 N6 C44 C30 178.5(3) . . . . ?
C45 C46 C47 C48 0.6(6) . . . . ?
C45 C46 C51 C52 82.6(4) . . . . ?
C45 C46 C51 C53 -153.5(4) . . . . ?
C45 C50 C54 C55 142.2(8) . . . . ?
C45 C50 C54 C56 -93.9(8) . . . . ?
C45 C50 C54 C55A 127(2) . . . . ?
C45 C50 C54 C56A -110.1(15) . . . . ?
C46 C45 C50 C49 -1.9(6) . . . . ?
C46 C45 C50 C54 176.6(4) . . . . ?
C46 C47 C48 C49 -1.1(8) . . . . ?
C47 C46 C51 C52 -91.8(5) . . . . ?
C47 C46 C51 C53 32.2(5) . . . . ?
C47 C48 C49 C50 0.0(8) . . . . ?
C48 C49 C50 C45 1.4(7) . . . . ?
C48 C49 C50 C54 -177.0(5) . . . . ?
C49 C50 C54 C55 -39.4(9) . . . . ?
C49 C50 C54 C56 84.5(8) . . . . ?
C49 C50 C54 C55A -55(2) . . . . ?
C49 C50 C54 C56A 68.3(15) . . . . ?
C50 C45 C46 C47 0.8(6) . . . . ?
C50 C45 C46 C51 -173.7(4) . . . . ?
C51 C46 C47 C48 175.2(4) . . . . ?
N2 C11 C12 C13 56.9(15) . . . . ?
C11 N2 C15 C14 61.6(14) . . . . ?
C11 C12 C13 C14 -59.0(16) . . . . ?
C12 C13 C14 C15 62.7(17) . . . . ?
C13 C14 C15 N2 -65.5(15) . . . . ?
C15 N2 C11 C12 -58.7(15) . . . . ?
N2A C11A C12A C13A 55(2) . . . . ?
C11A N2A C15A C14A 61.5(17) . . . . ?
C11A C12A C13A C14A -50(2) . . . . ?
C12A C13A C14A C15A 54(2) . . . . ?
C13A C14A C15A N2A -61.4(17) . . . . ?
C15A N2A C11A C12A -58.0(18) . . . . ?
C39A N5 C38 C37 179.0(14) . . . . ?
C39A N5 C43A C42A -60(2) . . . . ?
C39A C40A C41A C42A 64(2) . . . . ?
C40A C41A C42A C43A -67(3) . . . . ?
C41A C42A C43A N5 67(2) . . . . ?
C43A N5 C38 C37 -61.5(15) . . . . ?
C43A N5 C39A C40A 58(2) . . . . ?
C61A O1 C64A C63A 1.7(12) . . . . ?
C61A C62A C63A C64A -38.7(9) . . . . ?
C62A C63A C64A O1 23.9(8) . . . . ?
C64A O1 C61A C62A -27.9(15) . . . . ?

_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_3e
_database_code_depnum_ccdc_archive 'CCDC 2348814'
loop_
_audit_author_name
_audit_author_address
'Weikang Wu'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H87 Gd N6 O Si, 0.5(C6 H14)'
_chemical_formula_sum            'C63 H94 Gd N6 O Si'
_chemical_formula_weight         1136.78
_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'
Gd Gd -0.1653 3.9035 '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                   10.6574(12)
_cell_length_b                   12.7730(14)
_cell_length_c                   23.381(3)
_cell_angle_alpha                102.815(2)
_cell_angle_beta                 94.392(2)
_cell_angle_gamma                94.981(2)
_cell_volume                     3076.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7237
_cell_measurement_temperature    300
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27147
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.611
_diffrn_reflns_theta_min         1.644
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.978
_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                8586
_reflns_number_total             13985
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.854
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         13985
_refine_ls_number_restraints     1587
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0740P)²+3.0543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1752
_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
 C1A-C1B = C1B-C1C = C1C-C1D = C1D-C1E = C1E-C1F
 1.52 with sigma of 0.02
 C1A-C1C = C1D-C1F
 2.53 with sigma of 0.04
 C1B-C1D = C1C-C1E
 2.54 with sigma of 0.04
 C36A-C35 \\sim C36-C35
 with sigma of 0.02
 C54-C53 \\sim C54A-C53A \\sim C55-C54 \\sim C55A-C54A \\sim C56A-C55A \\sim
C56-C55
 with sigma of 0.02
 C1A-C1C \\sim C1C-C1E \\sim C1B-C1D \\sim C1D-C1F
 with sigma of 0.04
 N5A-C36A \\sim N5-C36 \\sim N5-C37 \\sim N5A-C37A \\sim N5A-C41A \\sim N5-C41
 with sigma of 0.02
 N3-C17A \\sim N3-C17
 with sigma of 0.02
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F
 with sigma of 0.02
 C38A-C37A \\sim C38-C37 \\sim C39A-C38A \\sim C39-C38 \\sim C40A-C39A \\sim
C40-C39 \\sim C41A-C40A ~
 C41-C40
 with sigma of 0.02
 N2-C15A \\sim N2-C15 \\sim N2-C11A \\sim N2-C11
 with sigma of 0.02
 C15-C14 \\sim C15A-C14A \\sim C14A-C13 \\sim C14-C13 \\sim C13-C12 \\sim
C13-C12A \\sim C12A-C11A ~
 C12-C11
 with sigma of 0.02
 O1-C53 \\sim O1-C53A \\sim O1-C56 \\sim O1-C56A
 with sigma of 0.02
 N6-C43 \\sim N6A-C43A
 with sigma of 0.02
 N6-C42 \\sim N6A-C42
 with sigma of 0.02
 Gd1-N6 \\sim Gd1-N6A
 with sigma of 0.02
 Si1-C60 \\sim Si1-C60A \\sim Si1-C59A \\sim Si1-C59 \\sim Si1-C58A \\sim
Si1-C58
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N6 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim
C50 \\sim C51 \\sim C52 \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A
\\sim C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim N6A \\sim C42
\\sim Gd1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N2 \\sim C13 \\sim C11 \\sim C12 \\sim C14 \\sim C15 \\sim C11A \\sim C12A
\\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O1 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C53A \\sim C54A \\sim C55A
\\sim C56A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C35 \\sim N5 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim
N5A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N3 \\sim C17 \\sim C18 \\sim C19 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim
C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim
C24A \\sim C25A \\sim C26A \\sim C20 \\sim C25 \\sim C26: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Si1 \\sim C58 \\sim C59 \\sim C60 \\sim C58A \\sim C59A \\sim C60A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C1A, C1B, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{Gd1, C42, N6A, C43A, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C52A}
sigma for 1-2: 0.02, 1-3: 0.04
as in
{Gd1, C42, N6, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52}
{N3, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A} sigma for 1-2:
0.02, 1-3: 0.04
as in
{N3, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26}
{C35, N5A, C36A, C37A, C38A, C39A, C40A, C41A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C35, N5, C36, C37, C38, C39, C40, C41}
{Si1, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Si1, C58, C59, C60}
{O1, C53A, C54A, C55A, C56A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1, C53, C54, C55, C56}
{N2, C13, C11A, C12A, C14A, C15A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N2, C13, C11, C12, C14, C15}
6. Others
 Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)=
 Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=1-FVAR(1)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=
 Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=FVAR(1)
 Sof(H35C)=Sof(H35D)=Sof(N5A)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=
 Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=
 Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=1-FVAR(2)
 Sof(H35A)=Sof(H35B)=Sof(N5)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=
 Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(2)
 Sof(H13C)=Sof(H13D)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=
 Sof(H12D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(3)
 Sof(H13A)=Sof(H13B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(3)
 Sof(H42A)=Sof(N6A)=Sof(C43A)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=
 Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47A)=
 Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50C)=
 Sof(H50D)=Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(4)
 Sof(H42)=Sof(N6)=Sof(C43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=
 Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48A)=
 Sof(H48B)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51)=
 Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(4)
 Sof(C17A)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=
 Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22C)=
 Sof(H22D)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C25A)=
 Sof(H25A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=1-FVAR(5)
 Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=
 Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=
 Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=FVAR(5)
 Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(6)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(6)
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) H1BA(0.5)
 H1BB(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) C1E(0.5)
 H1EA(0.5) H1EB(0.5) C1F(0.5) H1FA(0.5) H1FB(0.5) H1FC(0.5)
7.a Riding coordinates:
 C1F(H1FA,H1FB,H1FC)
7.b Ternary CH refined with riding coordinates:
 C47(H47), C49(H49), C51(H51), C21(H21), C23(H23), C25(H25), C47A(H47A),
 C49A(H49A), C51A(H51A), C21A(H21A), C23A(H23A), C25A(H25A)
7.c Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C48(H48A,H48B), C50(H50A,
 H50B), C52(H52A,H52B), C57(H57A,H57B), C53(H53A,H53B), C54(H54A,H54B),
 C55(H55A,H55B), C56(H56A,H56B), C13(H13A,H13B), C13(H13C,H13D), C11(H11A,H11B),
  C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B), C9(H9A,
 H9B), C10(H10A,H10B), C35(H35A,H35B), C35(H35C,H35D), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C36A(H36C,H36D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C,
 H40D), C41A(H41C,H41D), C44A(H44C,H44D), C45A(H45C,H45D), C46A(H46C,H46D),
 C48A(H48C,H48D), C50A(H50C,H50D), C52A(H52C,H52D), C11A(H11C,H11D), C12A(H12C,
 H12D), C14A(H14C,H14D), C15A(H15C,H15D), C18A(H18C,H18D), C19A(H19C,H19D),
 C20A(H20C,H20D), C22A(H22C,H22D), C24A(H24C,H24D), C26A(H26C,H26D), C53A(H53C,
 H53D), C54A(H54C,H54D), C55A(H55C,H55D), C56A(H56C,H56D), C1B(H1BA,H1BB),
 C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,H1EB)
7.d Aromatic/amide H refined with riding coordinates:
 C42(H42), C42(H42A), C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C30(H30),
 C31(H31), C32(H32), C33(H33)
7.e Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C1A(H1AA,H1AB,
 H1AC), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Gd1 Gd 0.76944(3) 0.28402(3) 0.24953(2) 0.04807(12) Uani 1 1 d D . . . .
C42 C 0.5109(6) 0.3786(5) 0.2224(3) 0.0507(14) Uani 1 1 d D U . . .
H42 H 0.450038 0.424557 0.217346 0.061 Uiso 0.714(6) 1 calc R U P A 1
H42A H 0.453035 0.425286 0.214559 0.061 Uiso 0.286(6) 1 calc R U P A 2
N6 N 0.6160(9) 0.4207(7) 0.2519(7) 0.0497(19) Uani 0.714(6) 1 d D U P A 1
C43 C 0.6326(10) 0.5360(7) 0.2804(5) 0.0541(16) Uani 0.714(6) 1 d D U P A 1
C44 C 0.6447(12) 0.5483(8) 0.3466(5) 0.077(2) Uani 0.714(6) 1 d D U P A 1
H44A H 0.708125 0.504165 0.357346 0.092 Uiso 0.714(6) 1 calc R U P A 1
H44B H 0.564650 0.522836 0.358551 0.092 Uiso 0.714(6) 1 calc R U P A 1
C45 C 0.7549(10) 0.5816(8) 0.2612(5) 0.074(2) Uani 0.714(6) 1 d D U P A 1
H45A H 0.744398 0.576928 0.219139 0.089 Uiso 0.714(6) 1 calc R U P A 1
H45B H 0.822296 0.538742 0.269055 0.089 Uiso 0.714(6) 1 calc R U P A 1
C46 C 0.5279(10) 0.6032(7) 0.2650(5) 0.070(2) Uani 0.714(6) 1 d D U P A 1
H46A H 0.448278 0.576066 0.276705 0.084 Uiso 0.714(6) 1 calc R U P A 1
H46B H 0.517796 0.596795 0.222751 0.084 Uiso 0.714(6) 1 calc R U P A 1
C47 C 0.6834(13) 0.6700(9) 0.3802(6) 0.084(2) Uani 0.714(6) 1 d D U P A 1
H47 H 0.694819 0.678051 0.423055 0.101 Uiso 0.714(6) 1 calc R U P A 1
C48 C 0.8063(13) 0.7045(11) 0.3560(6) 0.089(3) Uani 0.714(6) 1 d D U P A 1
H48A H 0.838686 0.776581 0.378080 0.107 Uiso 0.714(6) 1 calc R U P A 1
H48B H 0.868561 0.656265 0.362564 0.107 Uiso 0.714(6) 1 calc R U P A 1
C49 C 0.7932(13) 0.7044(10) 0.2953(7) 0.086(2) Uani 0.714(6) 1 d D U P A 1
H49 H 0.872816 0.732837 0.283192 0.103 Uiso 0.714(6) 1 calc R U P A 1
C50 C 0.6854(13) 0.7639(10) 0.2781(6) 0.081(2) Uani 0.714(6) 1 d D U P A 1
H50A H 0.705862 0.840482 0.295156 0.097 Uiso 0.714(6) 1 calc R U P A 1
H50B H 0.675975 0.753753 0.235541 0.097 Uiso 0.714(6) 1 calc R U P A 1
C51 C 0.5625(12) 0.7265(9) 0.2978(6) 0.075(2) Uani 0.714(6) 1 d D U P A 1
H51 H 0.495894 0.769894 0.288349 0.089 Uiso 0.714(6) 1 calc R U P A 1
C52 C 0.5734(12) 0.7269(10) 0.3619(6) 0.082(2) Uani 0.714(6) 1 d D U P A 1
H52A H 0.495446 0.692048 0.371093 0.098 Uiso 0.714(6) 1 calc R U P A 1
H52B H 0.583663 0.801107 0.384548 0.098 Uiso 0.714(6) 1 calc R U P A 1
Si1 Si 0.7959(3) 0.3177(2) 0.08675(9) 0.0791(7) Uani 1 1 d D U . . .
C58 C 0.904(3) 0.367(3) 0.0374(15) 0.093(7) Uani 0.39(4) 1 d D U P B 1
H58A H 0.856016 0.398336 0.010162 0.139 Uiso 0.39(4) 1 calc R U P B 1
H58B H 0.943067 0.307648 0.015941 0.139 Uiso 0.39(4) 1 calc R U P B 1
H58C H 0.967513 0.420470 0.060513 0.139 Uiso 0.39(4) 1 calc R U P B 1
C59 C 0.657(3) 0.400(3) 0.0892(16) 0.096(7) Uani 0.39(4) 1 d D U P B 1
H59A H 0.681782 0.470572 0.113722 0.144 Uiso 0.39(4) 1 calc R U P B 1
H59B H 0.588970 0.364910 0.105116 0.144 Uiso 0.39(4) 1 calc R U P B 1
H59C H 0.629688 0.405580 0.050069 0.144 Uiso 0.39(4) 1 calc R U P B 1
C60 C 0.731(4) 0.1777(15) 0.0478(15) 0.107(7) Uani 0.39(4) 1 d D U P B 1
H60A H 0.710741 0.175073 0.006760 0.160 Uiso 0.39(4) 1 calc R U P B 1
H60B H 0.656481 0.156752 0.064643 0.160 Uiso 0.39(4) 1 calc R U P B 1
H60C H 0.793573 0.129155 0.051874 0.160 Uiso 0.39(4) 1 calc R U P B 1
C57 C 0.8549(7) 0.3269(7) 0.1625(3) 0.072(2) Uani 1 1 d . . . . .
H57A H 0.888360 0.402186 0.176156 0.086 Uiso 1 1 calc R U . . .
H57B H 0.928774 0.287408 0.158687 0.086 Uiso 1 1 calc R U . . .
O1 O 0.8812(5) 0.1231(5) 0.2402(3) 0.0923(17) Uani 1 1 d D U . . .
C53 C 0.8876(19) 0.0509(16) 0.2785(9) 0.112(3) Uani 0.548(9) 1 d D U P C 1
H53A H 0.896158 0.091410 0.319201 0.134 Uiso 0.548(9) 1 calc R U P C 1
H53B H 0.810173 0.002151 0.271851 0.134 Uiso 0.548(9) 1 calc R U P C 1
C54 C 0.9903(18) -0.0081(18) 0.2683(10) 0.124(3) Uani 0.548(9) 1 d D U P C 1
H54A H 0.961813 -0.082693 0.249044 0.148 Uiso 0.548(9) 1 calc R U P C 1
H54B H 1.039768 -0.006490 0.305129 0.148 Uiso 0.548(9) 1 calc R U P C 1
C55 C 1.0656(18) 0.0426(17) 0.2304(11) 0.122(3) Uani 0.548(9) 1 d D U P C 1
H55A H 1.147062 0.073617 0.251416 0.146 Uiso 0.548(9) 1 calc R U P C 1
H55B H 1.080025 -0.011034 0.195769 0.146 Uiso 0.548(9) 1 calc R U P C 1
C56 C 1.0014(16) 0.1231(16) 0.2136(10) 0.114(3) Uani 0.548(9) 1 d D U P C 1
H56A H 0.985948 0.108485 0.171051 0.137 Uiso 0.548(9) 1 calc R U P C 1
H56B H 1.051005 0.192779 0.227476 0.137 Uiso 0.548(9) 1 calc R U P C 1
N1 N 1.0832(5) 0.4227(5) 0.3221(2) 0.0586(14) Uani 1 1 d . . . . .
N2 N 1.1939(6) 0.6110(5) 0.2287(3) 0.0781(17) Uani 1 1 d D U . . .
C13 C 1.2147(10) 0.7228(7) 0.1335(4) 0.106(2) Uani 1 1 d D U . . .
H13A H 1.266454 0.733689 0.102534 0.128 Uiso 0.36(5) 1 calc R U P D 1
H13B H 1.144598 0.766200 0.132626 0.128 Uiso 0.36(5) 1 calc R U P D 1
H13C H 1.267671 0.749569 0.106806 0.128 Uiso 0.64(5) 1 calc R U P D 2
H13D H 1.129037 0.739178 0.125006 0.128 Uiso 0.64(5) 1 calc R U P D 2
C11 C 1.107(3) 0.577(3) 0.1743(10) 0.090(4) Uani 0.36(5) 1 d D U P D 1
H11A H 1.029988 0.611647 0.180231 0.108 Uiso 0.36(5) 1 calc R U P D 1
H11B H 1.084526 0.499654 0.166341 0.108 Uiso 0.36(5) 1 calc R U P D 1
C12 C 1.163(5) 0.6050(18) 0.1214(9) 0.097(4) Uani 0.36(5) 1 d D U P D 1
H12A H 1.231076 0.560537 0.110952 0.117 Uiso 0.36(5) 1 calc R U P D 1
H12B H 1.098873 0.589048 0.088191 0.117 Uiso 0.36(5) 1 calc R U P D 1
C14 C 1.293(4) 0.761(3) 0.1923(9) 0.097(4) Uani 0.36(5) 1 d D U P D 1
H14A H 1.311695 0.838583 0.200859 0.117 Uiso 0.36(5) 1 calc R U P D 1
H14B H 1.372506 0.729181 0.190366 0.117 Uiso 0.36(5) 1 calc R U P D 1
C15 C 1.224(4) 0.7293(13) 0.2415(9) 0.091(4) Uani 0.36(5) 1 d D U P D 1
H15A H 1.276935 0.753658 0.278626 0.109 Uiso 0.36(5) 1 calc R U P D 1
H15B H 1.146629 0.763882 0.245130 0.109 Uiso 0.36(5) 1 calc R U P D 1
N3 N 0.7417(5) 0.2658(4) 0.3583(2) 0.0555(13) Uani 1 1 d D U . . .
C17 C 0.6270(16) 0.2125(17) 0.3776(10) 0.059(2) Uani 0.34(4) 1 d D U P E 1
C18 C 0.5114(19) 0.260(2) 0.3572(14) 0.063(3) Uani 0.34(4) 1 d D U P E 1
H18A H 0.511222 0.258344 0.315523 0.076 Uiso 0.34(4) 1 calc R U P E 1
H18B H 0.514605 0.335075 0.378309 0.076 Uiso 0.34(4) 1 calc R U P E 1
C19 C 0.618(2) 0.0899(17) 0.3496(13) 0.063(3) Uani 0.34(4) 1 d D U P E 1
H19A H 0.614274 0.078304 0.307020 0.076 Uiso 0.34(4) 1 calc R U P E 1
H19B H 0.692194 0.060362 0.363219 0.076 Uiso 0.34(4) 1 calc R U P E 1
C20 C 0.630(2) 0.225(2) 0.4446(9) 0.064(3) Uani 0.34(4) 1 d D U P E 1
H20A H 0.640061 0.301476 0.463908 0.076 Uiso 0.34(4) 1 calc R U P E 1
H20B H 0.701563 0.192826 0.458573 0.076 Uiso 0.34(4) 1 calc R U P E 1
C21 C 0.386(2) 0.196(2) 0.3683(16) 0.070(3) Uani 0.34(4) 1 d D U P E 1
H21 H 0.311758 0.224658 0.352953 0.084 Uiso 0.34(4) 1 calc R U P E 1
C22 C 0.385(3) 0.078(3) 0.3393(11) 0.072(3) Uani 0.34(4) 1 d D U P E 1
H22A H 0.390817 0.069604 0.297330 0.087 Uiso 0.34(4) 1 calc R U P E 1
H22B H 0.306424 0.038707 0.344571 0.087 Uiso 0.34(4) 1 calc R U P E 1
C23 C 0.498(2) 0.0314(17) 0.3665(13) 0.072(3) Uani 0.34(4) 1 d D U P E 1
H23 H 0.493325 -0.046201 0.349030 0.087 Uiso 0.34(4) 1 calc R U P E 1
C24 C 0.501(3) 0.049(2) 0.4326(13) 0.073(3) Uani 0.34(4) 1 d D U P E 1
H24A H 0.574834 0.020973 0.447786 0.087 Uiso 0.34(4) 1 calc R U P E 1
H24B H 0.426244 0.010889 0.442683 0.087 Uiso 0.34(4) 1 calc R U P E 1
C25 C 0.505(3) 0.171(2) 0.4610(9) 0.069(3) Uani 0.34(4) 1 d D U P E 1
H25 H 0.505925 0.182378 0.503907 0.083 Uiso 0.34(4) 1 calc R U P E 1
C26 C 0.391(3) 0.212(2) 0.4354(15) 0.072(3) Uani 0.34(4) 1 d D U P E 1
H26A H 0.391938 0.288699 0.452984 0.087 Uiso 0.34(4) 1 calc R U P E 1
H26B H 0.314839 0.175313 0.445212 0.087 Uiso 0.34(4) 1 calc R U P E 1
N4 N 0.4922(5) 0.0893(4) 0.1714(3) 0.0616(15) Uani 1 1 d . . . . .
C1 C 0.9620(6) 0.3717(6) 0.3195(3) 0.0565(17) Uani 1 1 d . . . . .
C2 C 0.9486(7) 0.3603(5) 0.3779(3) 0.0544(16) Uani 1 1 d . . . . .
C3 C 1.0665(6) 0.4042(5) 0.4147(3) 0.0548(16) Uani 1 1 d . . . . .
C4 C 1.1094(8) 0.4159(6) 0.4738(3) 0.071(2) Uani 1 1 d . . . . .
H4 H 1.057371 0.391569 0.499347 0.085 Uiso 1 1 calc R U . . .
C5 C 1.2288(9) 0.4637(7) 0.4934(4) 0.083(3) Uani 1 1 d . . . . .
H5 H 1.258679 0.470627 0.532652 0.100 Uiso 1 1 calc R U . . .
C6 C 1.3068(8) 0.5021(7) 0.4561(4) 0.079(2) Uani 1 1 d . . . . .
H6 H 1.387390 0.535466 0.470949 0.094 Uiso 1 1 calc R U . . .
C7 C 1.2675(7) 0.4918(6) 0.3979(4) 0.069(2) Uani 1 1 d . . . . .
H7 H 1.320349 0.515563 0.372464 0.083 Uiso 1 1 calc R U . . .
C8 C 1.1466(6) 0.4448(5) 0.3787(3) 0.0541(16) Uani 1 1 d . . . . .
C9 C 1.1378(6) 0.4550(6) 0.2728(3) 0.0619(18) Uani 1 1 d . . . . .
H9A H 1.093566 0.411860 0.236243 0.074 Uiso 1 1 calc R U . . .
H9B H 1.225797 0.440845 0.273487 0.074 Uiso 1 1 calc R U . . .
C10 C 1.1300(7) 0.5725(6) 0.2745(3) 0.070(2) Uani 1 1 d . . . . .
H10A H 1.041546 0.584805 0.270407 0.084 Uiso 1 1 calc R U . . .
H10B H 1.166899 0.614747 0.312752 0.084 Uiso 1 1 calc R U . . .
C16 C 0.8385(7) 0.3083(5) 0.3942(3) 0.0553(16) Uani 1 1 d . . . . .
H16 H 0.836505 0.305104 0.433494 0.066 Uiso 1 1 calc R U . . .
C27 C 0.5577(7) 0.1846(5) 0.2025(3) 0.0585(17) Uani 1 1 d . . . . .
C28 C 0.4797(6) 0.2651(5) 0.1962(3) 0.0533(16) Uani 1 1 d . . . . .
C29 C 0.3651(6) 0.2173(6) 0.1589(3) 0.0614(18) Uani 1 1 d . . . . .
C30 C 0.2587(7) 0.2553(7) 0.1369(3) 0.078(2) Uani 1 1 d . . . . .
H30 H 0.248353 0.328530 0.146134 0.094 Uiso 1 1 calc R U . . .
C31 C 0.1676(8) 0.1807(9) 0.1004(4) 0.100(3) Uani 1 1 d . . . . .
H31 H 0.095397 0.205123 0.085187 0.120 Uiso 1 1 calc R U . . .
C32 C 0.1806(8) 0.0712(8) 0.0859(4) 0.093(3) Uani 1 1 d . . . . .
H32 H 0.118114 0.023760 0.060863 0.111 Uiso 1 1 calc R U . . .
C33 C 0.2840(8) 0.0328(7) 0.1081(4) 0.085(3) Uani 1 1 d . . . . .
H33 H 0.292568 -0.040755 0.099081 0.102 Uiso 1 1 calc R U . . .
C34 C 0.3765(7) 0.1056(6) 0.1443(3) 0.0631(19) Uani 1 1 d . . . . .
C35 C 0.5397(8) -0.0147(6) 0.1640(4) 0.076(2) Uani 1 1 d D U . . .
H35A H 0.469395 -0.070161 0.160279 0.092 Uiso 0.766(9) 1 calc R U P F 1
H35B H 0.595251 -0.015847 0.198615 0.092 Uiso 0.766(9) 1 calc R U P F 1
H35C H 0.474584 -0.067263 0.170793 0.092 Uiso 0.234(9) 1 calc R U P F 2
H35D H 0.611887 -0.010291 0.192604 0.092 Uiso 0.234(9) 1 calc R U P F 2
N5 N 0.6627(12) -0.1435(9) 0.1037(5) 0.105(2) Uani 0.766(9) 1 d D U P F 1
C36 C 0.6111(15) -0.0393(10) 0.1102(5) 0.094(3) Uani 0.766(9) 1 d D U P F 1
H36A H 0.554719 -0.040404 0.075449 0.113 Uiso 0.766(9) 1 calc R U P F 1
H36B H 0.679693 0.017363 0.113344 0.113 Uiso 0.766(9) 1 calc R U P F 1
C37 C 0.7664(14) -0.1442(10) 0.0667(7) 0.129(3) Uani 0.766(9) 1 d D U P F 1
H37A H 0.832585 -0.087183 0.085297 0.154 Uiso 0.766(9) 1 calc R U P F 1
H37B H 0.736372 -0.131255 0.028904 0.154 Uiso 0.766(9) 1 calc R U P F 1
C38 C 0.8205(15) -0.2559(11) 0.0572(8) 0.142(3) Uani 0.766(9) 1 d D U P F 1
H38A H 0.886640 -0.258195 0.030844 0.170 Uiso 0.766(9) 1 calc R U P F 1
H38B H 0.856796 -0.266479 0.094620 0.170 Uiso 0.766(9) 1 calc R U P F 1
C39 C 0.7134(14) -0.3452(11) 0.0309(8) 0.139(3) Uani 0.766(9) 1 d D U P F 1
H39A H 0.679079 -0.335505 -0.007027 0.167 Uiso 0.766(9) 1 calc R U P F 1
H39B H 0.746235 -0.414896 0.024651 0.167 Uiso 0.766(9) 1 calc R U P F 1
C40 C 0.6099(15) -0.3424(10) 0.0716(7) 0.134(3) Uani 0.766(9) 1 d D U P F 1
H40A H 0.642243 -0.354166 0.109366 0.161 Uiso 0.766(9) 1 calc R U P F 1
H40B H 0.540826 -0.397761 0.054588 0.161 Uiso 0.766(9) 1 calc R U P F 1
C41 C 0.5649(14) -0.2296(10) 0.0792(7) 0.119(3) Uani 0.766(9) 1 d D U P F 1
H41A H 0.531007 -0.220766 0.041072 0.143 Uiso 0.766(9) 1 calc R U P F 1
H41B H 0.496859 -0.224451 0.104629 0.143 Uiso 0.766(9) 1 calc R U P F 1
N5A N 0.655(4) -0.138(2) 0.0929(14) 0.111(3) Uani 0.234(9) 1 d D U P F 2
C36A C 0.578(5) -0.051(3) 0.1027(13) 0.096(4) Uani 0.234(9) 1 d D U P F 2
H36C H 0.502253 -0.071203 0.075541 0.115 Uiso 0.234(9) 1 calc R U P F 2
H36D H 0.624019 0.010877 0.092646 0.115 Uiso 0.234(9) 1 calc R U P F 2
C37A C 0.670(4) -0.173(3) 0.0305(13) 0.120(4) Uani 0.234(9) 1 d D U P F 2
H37C H 0.672405 -0.112234 0.012109 0.144 Uiso 0.234(9) 1 calc R U P F 2
H37D H 0.599750 -0.225461 0.010966 0.144 Uiso 0.234(9) 1 calc R U P F 2
C38A C 0.795(4) -0.225(3) 0.025(2) 0.135(4) Uani 0.234(9) 1 d D U P F 2
H38C H 0.815685 -0.239861 -0.015708 0.162 Uiso 0.234(9) 1 calc R U P F 2
H38D H 0.864371 -0.177546 0.049322 0.162 Uiso 0.234(9) 1 calc R U P F 2
C39A C 0.774(5) -0.331(3) 0.0456(17) 0.135(4) Uani 0.234(9) 1 d D U P F 2
H39C H 0.705390 -0.377814 0.020840 0.163 Uiso 0.234(9) 1 calc R U P F 2
H39D H 0.850126 -0.367603 0.042811 0.163 Uiso 0.234(9) 1 calc R U P F 2
C40A C 0.742(5) -0.303(3) 0.1095(17) 0.134(4) Uani 0.234(9) 1 d D U P F 2
H40C H 0.816479 -0.266201 0.134961 0.160 Uiso 0.234(9) 1 calc R U P F 2
H40D H 0.718101 -0.369591 0.121667 0.160 Uiso 0.234(9) 1 calc R U P F 2
C41A C 0.633(4) -0.232(3) 0.1157(19) 0.122(4) Uani 0.234(9) 1 d D U P F 2
H41C H 0.556285 -0.273658 0.095365 0.147 Uiso 0.234(9) 1 calc R U P F 2
H41D H 0.620464 -0.209245 0.157132 0.147 Uiso 0.234(9) 1 calc R U P F 2
N6A N 0.613(2) 0.4203(14) 0.2558(19) 0.052(3) Uani 0.286(6) 1 d D U P A 2
C43A C 0.639(2) 0.5373(12) 0.2801(10) 0.062(2) Uani 0.286(6) 1 d D U P A 2
C44A C 0.526(2) 0.5863(16) 0.3054(12) 0.074(3) Uani 0.286(6) 1 d D U P A 2
H44C H 0.504614 0.556000 0.338445 0.089 Uiso 0.286(6) 1 calc R U P A 2
H44D H 0.453637 0.568155 0.275753 0.089 Uiso 0.286(6) 1 calc R U P A 2
C45A C 0.746(2) 0.5583(16) 0.3301(11) 0.076(3) Uani 0.286(6) 1 d D U P A 2
H45C H 0.824907 0.544222 0.313338 0.091 Uiso 0.286(6) 1 calc R U P A 2
H45D H 0.730132 0.508192 0.355112 0.091 Uiso 0.286(6) 1 calc R U P A 2
C46A C 0.684(3) 0.6004(17) 0.2350(9) 0.072(3) Uani 0.286(6) 1 d D U P A 2
H46C H 0.613384 0.602225 0.206443 0.087 Uiso 0.286(6) 1 calc R U P A 2
H46D H 0.748758 0.564287 0.214051 0.087 Uiso 0.286(6) 1 calc R U P A 2
C47A C 0.552(2) 0.7137(19) 0.3269(13) 0.080(3) Uani 0.286(6) 1 d D U P A 2
H47A H 0.474711 0.746420 0.337449 0.096 Uiso 0.286(6) 1 calc R U P A 2
C48A C 0.646(3) 0.722(2) 0.3817(11) 0.085(3) Uani 0.286(6) 1 d D U P A 2
H48C H 0.664343 0.797963 0.401634 0.102 Uiso 0.286(6) 1 calc R U P A 2
H48D H 0.605285 0.685407 0.408488 0.102 Uiso 0.286(6) 1 calc R U P A 2
C49A C 0.760(3) 0.6796(19) 0.3699(12) 0.082(3) Uani 0.286(6) 1 d D U P A 2
H49A H 0.817790 0.687935 0.405762 0.099 Uiso 0.286(6) 1 calc R U P A 2
C50A C 0.821(2) 0.732(2) 0.3242(13) 0.085(3) Uani 0.286(6) 1 d D U P A 2
H50C H 0.842607 0.808228 0.341382 0.103 Uiso 0.286(6) 1 calc R U P A 2
H50D H 0.898479 0.700380 0.315254 0.103 Uiso 0.286(6) 1 calc R U P A 2
C51A C 0.738(3) 0.7194(19) 0.2676(11) 0.081(3) Uani 0.286(6) 1 d D U P A 2
H51A H 0.779505 0.757056 0.240729 0.097 Uiso 0.286(6) 1 calc R U P A 2
C52A C 0.613(3) 0.761(2) 0.2816(13) 0.081(3) Uani 0.286(6) 1 d D U P A 2
H52C H 0.627110 0.839320 0.295790 0.098 Uiso 0.286(6) 1 calc R U P A 2
H52D H 0.556324 0.745753 0.245718 0.098 Uiso 0.286(6) 1 calc R U P A 2
C11A C 1.139(2) 0.5603(14) 0.1686(5) 0.090(3) Uani 0.64(5) 1 d D U P D 2
H11C H 1.052842 0.577092 0.163264 0.108 Uiso 0.64(5) 1 calc R U P D 2
H11D H 1.138203 0.482517 0.162037 0.108 Uiso 0.64(5) 1 calc R U P D 2
C12A C 1.217(3) 0.6007(10) 0.1242(7) 0.098(3) Uani 0.64(5) 1 d D U P D 2
H12C H 1.181200 0.565258 0.084463 0.117 Uiso 0.64(5) 1 calc R U P D 2
H12D H 1.303137 0.583716 0.129284 0.117 Uiso 0.64(5) 1 calc R U P D 2
C14A C 1.263(2) 0.7780(15) 0.1969(5) 0.098(3) Uani 0.64(5) 1 d D U P D 2
H14C H 1.352601 0.770977 0.203383 0.118 Uiso 0.64(5) 1 calc R U P D 2
H14D H 1.252689 0.854379 0.203663 0.118 Uiso 0.64(5) 1 calc R U P D 2
C15A C 1.192(2) 0.7292(9) 0.2399(7) 0.091(3) Uani 0.64(5) 1 d D U P D 2
H15C H 1.230445 0.761623 0.279669 0.109 Uiso 0.64(5) 1 calc R U P D 2
H15D H 1.105430 0.745836 0.237334 0.109 Uiso 0.64(5) 1 calc R U P D 2
C17A C 0.6298(10) 0.2125(10) 0.3792(5) 0.0566(18) Uani 0.66(4) 1 d D U P E 2
C18A C 0.5207(11) 0.2788(11) 0.3733(8) 0.065(2) Uani 0.66(4) 1 d D U P E 2
H18C H 0.509104 0.288272 0.333321 0.078 Uiso 0.66(4) 1 calc R U P E 2
H18D H 0.539749 0.349608 0.399678 0.078 Uiso 0.66(4) 1 calc R U P E 2
C19A C 0.5989(13) 0.0980(10) 0.3388(6) 0.063(2) Uani 0.66(4) 1 d D U P E 2
H19C H 0.588279 0.103099 0.297948 0.076 Uiso 0.66(4) 1 calc R U P E 2
H19D H 0.668703 0.055613 0.343372 0.076 Uiso 0.66(4) 1 calc R U P E 2
C20A C 0.6487(12) 0.2008(13) 0.4433(5) 0.064(2) Uani 0.66(4) 1 d D U P E 2
H20C H 0.668833 0.271573 0.469568 0.076 Uiso 0.66(4) 1 calc R U P E 2
H20D H 0.718861 0.158804 0.447758 0.076 Uiso 0.66(4) 1 calc R U P E 2
C21A C 0.3963(12) 0.2217(13) 0.3887(9) 0.070(2) Uani 0.66(4) 1 d D U P E 2
H21A H 0.325696 0.264561 0.384336 0.085 Uiso 0.66(4) 1 calc R U P E 2
C22A C 0.3688(13) 0.1114(16) 0.3484(7) 0.076(3) Uani 0.66(4) 1 d D U P E 2
H22C H 0.356600 0.118489 0.307915 0.092 Uiso 0.66(4) 1 calc R U P E 2
H22D H 0.290982 0.076121 0.357492 0.092 Uiso 0.66(4) 1 calc R U P E 2
C23A C 0.4767(14) 0.0416(11) 0.3546(7) 0.073(2) Uani 0.66(4) 1 d D U P E 2
H23A H 0.456288 -0.030061 0.328208 0.087 Uiso 0.66(4) 1 calc R U P E 2
C24A C 0.4963(16) 0.0314(10) 0.4176(7) 0.074(2) Uani 0.66(4) 1 d D U P E 2
H24C H 0.565720 -0.011493 0.421930 0.089 Uiso 0.66(4) 1 calc R U P E 2
H24D H 0.420584 -0.005377 0.427775 0.089 Uiso 0.66(4) 1 calc R U P E 2
C25A C 0.5261(13) 0.1438(13) 0.4599(6) 0.069(2) Uani 0.66(4) 1 d D U P E 2
H25A H 0.538413 0.136164 0.500660 0.082 Uiso 0.66(4) 1 calc R U P E 2
C26A C 0.4202(17) 0.2131(11) 0.4534(8) 0.072(3) Uani 0.66(4) 1 d D U P E 2
H26C H 0.442524 0.284693 0.478580 0.086 Uiso 0.66(4) 1 calc R U P E 2
H26D H 0.343538 0.181753 0.465694 0.086 Uiso 0.66(4) 1 calc R U P E 2
C53A C 0.976(2) 0.1007(18) 0.2852(8) 0.116(3) Uani 0.452(9) 1 d D U P C 2
H53C H 1.040363 0.162097 0.297935 0.139 Uiso 0.452(9) 1 calc R U P C 2
H53D H 0.934959 0.090275 0.319358 0.139 Uiso 0.452(9) 1 calc R U P C 2
C54A C 1.034(2) 0.0095(19) 0.2622(11) 0.127(4) Uani 0.452(9) 1 d D U P C 2
H54C H 1.019489 -0.044518 0.284998 0.153 Uiso 0.452(9) 1 calc R U P C 2
H54D H 1.123935 0.027350 0.262488 0.153 Uiso 0.452(9) 1 calc R U P C 2
C55A C 0.976(3) -0.0297(18) 0.2030(10) 0.124(3) Uani 0.452(9) 1 d D U P C 2
H55C H 0.914064 -0.091070 0.200859 0.148 Uiso 0.452(9) 1 calc R U P C 2
H55D H 1.039761 -0.052460 0.176784 0.148 Uiso 0.452(9) 1 calc R U P C 2
C56A C 0.916(2) 0.0566(18) 0.1863(7) 0.115(3) Uani 0.452(9) 1 d D U P C 2
H56C H 0.841656 0.028372 0.158905 0.138 Uiso 0.452(9) 1 calc R U P C 2
H56D H 0.973893 0.098419 0.167695 0.138 Uiso 0.452(9) 1 calc R U P C 2
C1A C 0.872(5) 0.179(4) 0.569(2) 0.23(2) Uani 0.5 1 d D U P G -1
H1AA H 0.841826 0.230305 0.548070 0.347 Uiso 0.5 1 calc R U P G -1
H1AB H 0.953274 0.207182 0.589719 0.347 Uiso 0.5 1 calc R U P G -1
H1AC H 0.813271 0.167095 0.596744 0.347 Uiso 0.5 1 calc R U P G -1
C1B C 0.883(4) 0.074(5) 0.5257(18) 0.268(18) Uani 0.5 1 d D U P G -1
H1BA H 0.805417 0.025906 0.523446 0.322 Uiso 0.5 1 calc R U P G -1
H1BB H 0.889802 0.087667 0.486936 0.322 Uiso 0.5 1 calc R U P G -1
C1C C 0.994(4) 0.016(4) 0.5416(16) 0.278(16) Uani 0.5 1 d D U P G -1
H1CA H 0.980890 -0.007583 0.577495 0.334 Uiso 0.5 1 calc R U P G -1
H1CB H 1.070083 0.067061 0.549474 0.334 Uiso 0.5 1 calc R U P G -1
C1D C 1.014(4) -0.080(3) 0.4934(18) 0.244(15) Uani 0.5 1 d D U P G -1
H1DA H 1.055385 -0.132081 0.511025 0.293 Uiso 0.5 1 calc R U P G -1
H1DB H 0.932539 -0.115308 0.474247 0.293 Uiso 0.5 1 calc R U P G -1
C1E C 1.094(4) -0.050(4) 0.447(2) 0.261(18) Uani 0.5 1 d D U P G -1
H1EA H 1.162029 0.004708 0.466732 0.313 Uiso 0.5 1 calc R U P G -1
H1EB H 1.041888 -0.018826 0.420897 0.313 Uiso 0.5 1 calc R U P G -1
C1F C 1.150(6) -0.146(4) 0.412(3) 0.24(2) Uani 0.5 1 d D U P G -1
H1FA H 1.216565 -0.120378 0.391107 0.353 Uiso 0.5 1 d R U P G -1
H1FB H 1.085035 -0.189718 0.383547 0.353 Uiso 0.5 1 d R U P G -1
H1FC H 1.183145 -0.187828 0.437357 0.353 Uiso 0.5 1 d R U P G -1
C58A C 0.898(2) 0.407(2) 0.0520(10) 0.097(5) Uani 0.61(4) 1 d D U P B 2
H58D H 0.981868 0.384437 0.051696 0.145 Uiso 0.61(4) 1 calc R U P B 2
H58E H 0.902051 0.480189 0.074038 0.145 Uiso 0.61(4) 1 calc R U P B 2
H58F H 0.863311 0.401749 0.012222 0.145 Uiso 0.61(4) 1 calc R U P B 2
C59A C 0.6330(14) 0.358(2) 0.0790(11) 0.099(5) Uani 0.61(4) 1 d D U P B 2
H59D H 0.626235 0.422246 0.108456 0.148 Uiso 0.61(4) 1 calc R U P B 2
H59E H 0.573147 0.300790 0.084081 0.148 Uiso 0.61(4) 1 calc R U P B 2
H59F H 0.615534 0.371321 0.040558 0.148 Uiso 0.61(4) 1 calc R U P B 2
C60A C 0.800(3) 0.1784(11) 0.0421(8) 0.099(5) Uani 0.61(4) 1 d D U P B 2
H60D H 0.732282 0.162255 0.010953 0.148 Uiso 0.61(4) 1 calc R U P B 2
H60E H 0.790340 0.127979 0.066820 0.148 Uiso 0.61(4) 1 calc R U P B 2
H60F H 0.879527 0.173062 0.025557 0.148 Uiso 0.61(4) 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
Gd1 N6 2.489(7) . ?
Gd1 C57 2.442(7) . ?
Gd1 O1 2.440(5) . ?
Gd1 N3 2.641(5) . ?
Gd1 C1 2.533(6) . ?
Gd1 C27 2.533(7) . ?
Gd1 N6A 2.499(14) . ?
C42 H42 0.9300 . ?
C42 H42A 0.9300 . ?
C42 N6 1.277(9) . ?
C42 C28 1.442(8) . ?
C42 N6A 1.292(15) . ?
N6 C43 1.465(9) . ?
C43 C44 1.514(14) . ?
C43 C45 1.521(14) . ?
C43 C46 1.535(13) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C47 1.581(14) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C49 1.596(15) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C51 1.588(14) . ?
C47 H47 0.9800 . ?
C47 C48 1.535(17) . ?
C47 C52 1.516(16) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.415(17) . ?
C49 H49 0.9800 . ?
C49 C50 1.508(17) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.496(16) . ?
C51 H51 0.9800 . ?
C51 C52 1.491(15) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
Si1 C58 1.857(14) . ?
Si1 C59 1.883(14) . ?
Si1 C60 1.863(14) . ?
Si1 C57 1.808(7) . ?
Si1 C58A 1.865(11) . ?
Si1 C59A 1.859(12) . ?
Si1 C60A 1.858(12) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
O1 C53 1.424(13) . ?
O1 C56 1.466(13) . ?
O1 C53A 1.497(14) . ?
O1 C56A 1.450(14) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.388(14) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.456(14) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.393(14) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
N1 C1 1.386(8) . ?
N1 C8 1.396(8) . ?
N1 C9 1.452(8) . ?
N2 C11 1.473(15) . ?
N2 C15 1.475(15) . ?
N2 C10 1.463(9) . ?
N2 C11A 1.463(12) . ?
N2 C15A 1.475(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 C12 1.512(14) . ?
C13 C14 1.509(14) . ?
C13 C12A 1.528(12) . ?
C13 C14A 1.521(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.513(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.519(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N3 C17 1.496(14) . ?
N3 C16 1.277(8) . ?
N3 C17A 1.490(10) . ?
C17 C18 1.512(16) . ?
C17 C19 1.550(16) . ?
C17 C20 1.535(16) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C21 1.576(17) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C23 1.549(16) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C25 1.559(17) . ?
C21 H21 0.9800 . ?
C21 C22 1.505(19) . ?
C21 C26 1.532(19) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.540(18) . ?
C23 H23 0.9800 . ?
C23 C24 1.507(18) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.540(18) . ?
C25 H25 0.9800 . ?
C25 C26 1.509(18) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N4 C27 1.371(8) . ?
N4 C34 1.394(9) . ?
N4 C35 1.442(9) . ?
C1 C2 1.421(8) . ?
C2 C3 1.460(9) . ?
C2 C16 1.418(9) . ?
C3 C4 1.393(9) . ?
C3 C8 1.390(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.367(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.502(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C16 H16 0.9300 . ?
C27 C28 1.403(9) . ?
C28 C29 1.447(9) . ?
C29 C30 1.380(10) . ?
C29 C34 1.410(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.358(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C35 H35D 0.9700 . ?
C35 C36 1.506(11) . ?
C35 C36A 1.506(19) . ?
N5 C36 1.465(11) . ?
N5 C37 1.454(12) . ?
N5 C41 1.434(13) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.562(13) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.529(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.510(13) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.535(13) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
N5A C36A 1.428(16) . ?
N5A C37A 1.455(16) . ?
N5A C41A 1.421(17) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C37A C38A 1.542(17) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C38A C39A 1.534(17) . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C39A C40A 1.529(17) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.539(17) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
N6A C43A 1.469(15) . ?
C43A C44A 1.51(2) . ?
C43A C45A 1.53(2) . ?
C43A C46A 1.54(2) . ?
C44A H44C 0.9700 . ?
C44A H44D 0.9700 . ?
C44A C47A 1.59(2) . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C45A C49A 1.61(2) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C46A C51A 1.58(2) . ?
C47A H47A 0.9800 . ?
C47A C48A 1.54(2) . ?
C47A C52A 1.50(2) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C48A C49A 1.40(2) . ?
C49A H49A 0.9800 . ?
C49A C50A 1.53(2) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C50A C51A 1.50(2) . ?
C51A H51A 0.9800 . ?
C51A C52A 1.51(2) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.522(12) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.510(12) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C17A C18A 1.511(12) . ?
C17A C19A 1.548(11) . ?
C17A C20A 1.538(12) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C18A C21A 1.562(12) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C23A 1.544(12) . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C20A C25A 1.558(12) . ?
C21A H21A 0.9800 . ?
C21A C22A 1.501(14) . ?
C21A C26A 1.544(14) . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
C22A C23A 1.533(14) . ?
C23A H23A 0.9800 . ?
C23A C24A 1.508(13) . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C24A C25A 1.543(13) . ?
C25A H25A 0.9800 . ?
C25A C26A 1.513(14) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C53A C54A 1.382(15) . ?
C54A H54C 0.9700 . ?
C54A H54D 0.9700 . ?
C54A C55A 1.430(15) . ?
C55A H55C 0.9700 . ?
C55A H55D 0.9700 . ?
C55A C56A 1.433(15) . ?
C56A H56C 0.9700 . ?
C56A H56D 0.9700 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C1B 1.517(14) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C1C 1.514(14) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C C1D 1.521(14) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1D C1E 1.517(14) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1E C1F 1.517(14) . ?
C1F H1FA 0.9600 . ?
C1F H1FB 0.9600 . ?
C1F H1FC 0.9600 . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 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
N6 Gd1 N3 93.8(5) . . ?
N6 Gd1 C1 107.7(2) . . ?
N6 Gd1 C27 72.6(2) . . ?
C57 Gd1 N6 91.7(5) . . ?
C57 Gd1 N3 163.3(2) . . ?
C57 Gd1 C1 94.8(2) . . ?
C57 Gd1 C27 99.5(2) . . ?
C57 Gd1 N6A 94.0(12) . . ?
O1 Gd1 N6 168.1(3) . . ?
O1 Gd1 C57 91.9(2) . . ?
O1 Gd1 N3 85.93(18) . . ?
O1 Gd1 C1 83.3(2) . . ?
O1 Gd1 C27 95.6(2) . . ?
O1 Gd1 N6A 167.6(6) . . ?
C1 Gd1 N3 68.49(19) . . ?
C1 Gd1 C27 165.7(2) . . ?
C27 Gd1 N3 97.2(2) . . ?
N6A Gd1 N3 91.5(11) . . ?
N6A Gd1 C1 107.0(4) . . ?
N6A Gd1 C27 72.6(4) . . ?
N6 C42 H42 117.5 . . ?
N6 C42 C28 124.9(6) . . ?
C28 C42 H42 117.5 . . ?
C28 C42 H42A 117.5 . . ?
N6A C42 H42A 117.5 . . ?
N6A C42 C28 124.9(9) . . ?
C42 N6 Gd1 111.0(5) . . ?
C42 N6 C43 119.8(7) . . ?
C43 N6 Gd1 129.2(6) . . ?
N6 C43 C44 108.7(9) . . ?
N6 C43 C45 106.0(9) . . ?
N6 C43 C46 116.6(8) . . ?
C44 C43 C45 110.2(9) . . ?
C44 C43 C46 107.7(9) . . ?
C45 C43 C46 107.6(9) . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C43 C44 C47 111.4(9) . . ?
H44A C44 H44B 108.0 . . ?
C47 C44 H44A 109.3 . . ?
C47 C44 H44B 109.3 . . ?
C43 C45 H45A 109.4 . . ?
C43 C45 H45B 109.4 . . ?
C43 C45 C49 111.2(8) . . ?
H45A C45 H45B 108.0 . . ?
C49 C45 H45A 109.4 . . ?
C49 C45 H45B 109.4 . . ?
C43 C46 H46A 109.6 . . ?
C43 C46 H46B 109.6 . . ?
C43 C46 C51 110.2(8) . . ?
H46A C46 H46B 108.1 . . ?
C51 C46 H46A 109.6 . . ?
C51 C46 H46B 109.6 . . ?
C44 C47 H47 111.8 . . ?
C48 C47 C44 105.4(10) . . ?
C48 C47 H47 111.8 . . ?
C52 C47 C44 103.2(10) . . ?
C52 C47 H47 111.8 . . ?
C52 C47 C48 112.3(11) . . ?
C47 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 C47 114.6(12) . . ?
C49 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
C45 C49 H49 110.7 . . ?
C48 C49 C45 106.0(11) . . ?
C48 C49 H49 110.7 . . ?
C48 C49 C50 113.5(12) . . ?
C50 C49 C45 104.9(11) . . ?
C50 C49 H49 110.7 . . ?
C49 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 C49 112.8(10) . . ?
C51 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C46 C51 H51 110.7 . . ?
C50 C51 C46 107.2(9) . . ?
C50 C51 H51 110.7 . . ?
C52 C51 C46 105.0(10) . . ?
C52 C51 C50 112.3(11) . . ?
C52 C51 H51 110.7 . . ?
C47 C52 H52A 109.0 . . ?
C47 C52 H52B 109.0 . . ?
C51 C52 C47 113.0(10) . . ?
C51 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C58 Si1 C59 106.7(13) . . ?
C58 Si1 C60 106.1(12) . . ?
C60 Si1 C59 105.6(12) . . ?
C57 Si1 C58 118.7(13) . . ?
C57 Si1 C59 106.4(12) . . ?
C57 Si1 C60 112.5(11) . . ?
C57 Si1 C58A 111.4(8) . . ?
C57 Si1 C59A 113.0(8) . . ?
C57 Si1 C60A 110.2(7) . . ?
C59A Si1 C58A 106.7(9) . . ?
C60A Si1 C58A 105.6(8) . . ?
C60A Si1 C59A 109.6(8) . . ?
Si1 C58 H58A 109.5 . . ?
Si1 C58 H58B 109.5 . . ?
Si1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si1 C60 H60A 109.5 . . ?
Si1 C60 H60B 109.5 . . ?
Si1 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Gd1 C57 H57A 103.1 . . ?
Gd1 C57 H57B 103.1 . . ?
Si1 C57 Gd1 136.3(4) . . ?
Si1 C57 H57A 103.1 . . ?
Si1 C57 H57B 103.1 . . ?
H57A C57 H57B 105.1 . . ?
C53 O1 Gd1 128.8(8) . . ?
C53 O1 C56 106.0(10) . . ?
C56 O1 Gd1 118.1(7) . . ?
C53A O1 Gd1 126.4(9) . . ?
C56A O1 Gd1 126.9(8) . . ?
C56A O1 C53A 101.5(11) . . ?
O1 C53 H53A 109.7 . . ?
O1 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 O1 110.0(12) . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
C53 C54 H54A 110.5 . . ?
C53 C54 H54B 110.5 . . ?
C53 C54 C55 106.3(13) . . ?
H54A C54 H54B 108.7 . . ?
C55 C54 H54A 110.5 . . ?
C55 C54 H54B 110.5 . . ?
C54 C55 H55A 109.8 . . ?
C54 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
C56 C55 C54 109.2(13) . . ?
C56 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
O1 C56 H56A 110.3 . . ?
O1 C56 H56B 110.3 . . ?
C55 C56 O1 107.1(12) . . ?
C55 C56 H56A 110.3 . . ?
C55 C56 H56B 110.3 . . ?
H56A C56 H56B 108.6 . . ?
C1 N1 C8 112.4(5) . . ?
C1 N1 C9 124.6(5) . . ?
C8 N1 C9 122.9(6) . . ?
C11 N2 C15 108.6(15) . . ?
C10 N2 C11 106.4(11) . . ?
C10 N2 C15 113.9(12) . . ?
C10 N2 C15A 108.3(8) . . ?
C11A N2 C10 114.2(8) . . ?
C11A N2 C15A 110.2(9) . . ?
H13A C13 H13B 107.8 . . ?
H13C C13 H13D 108.2 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C14 C13 C12 112.6(14) . . ?
C12A C13 H13C 109.7 . . ?
C12A C13 H13D 109.7 . . ?
C14A C13 H13C 109.7 . . ?
C14A C13 H13D 109.7 . . ?
C14A C13 C12A 109.9(10) . . ?
N2 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
N2 C11 C12 112.9(16) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C13 C12 C11 111.8(16) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C13 C14 C15 111.5(16) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
N2 C15 C14 109.8(16) . . ?
N2 C15 H15A 109.7 . . ?
N2 C15 H15B 109.7 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C17 N3 Gd1 125.3(9) . . ?
C16 N3 Gd1 112.6(4) . . ?
C16 N3 C17 122.1(10) . . ?
C16 N3 C17A 120.5(7) . . ?
C17A N3 Gd1 126.9(6) . . ?
N3 C17 C18 108.9(14) . . ?
N3 C17 C19 108.0(14) . . ?
N3 C17 C20 114.3(15) . . ?
C18 C17 C19 110.6(16) . . ?
C18 C17 C20 107.9(15) . . ?
C20 C17 C19 107.1(15) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C17 C18 C21 111.0(13) . . ?
H18A C18 H18B 108.0 . . ?
C21 C18 H18A 109.4 . . ?
C21 C18 H18B 109.4 . . ?
C17 C19 H19A 109.6 . . ?
C17 C19 H19B 109.6 . . ?
H19A C19 H19B 108.2 . . ?
C23 C19 C17 110.1(13) . . ?
C23 C19 H19A 109.6 . . ?
C23 C19 H19B 109.6 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 C25 110.9(14) . . ?
H20A C20 H20B 108.0 . . ?
C25 C20 H20A 109.5 . . ?
C25 C20 H20B 109.5 . . ?
C18 C21 H21 110.4 . . ?
C22 C21 C18 109.7(16) . . ?
C22 C21 H21 110.4 . . ?
C22 C21 C26 110.8(16) . . ?
C26 C21 C18 105.0(16) . . ?
C26 C21 H21 110.4 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C21 C22 C23 110.0(15) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C19 C23 H23 109.4 . . ?
C22 C23 C19 105.6(16) . . ?
C22 C23 H23 109.4 . . ?
C24 C23 C19 110.3(16) . . ?
C24 C23 C22 112.7(17) . . ?
C24 C23 H23 109.4 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C23 C24 C25 110.3(15) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C20 C25 H25 110.5 . . ?
C24 C25 C20 106.3(16) . . ?
C24 C25 H25 110.5 . . ?
C26 C25 C20 111.0(16) . . ?
C26 C25 C24 108.1(17) . . ?
C26 C25 H25 110.5 . . ?
C21 C26 H26A 109.2 . . ?
C21 C26 H26B 109.2 . . ?
C25 C26 C21 112.2(15) . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C27 N4 C34 111.8(6) . . ?
C27 N4 C35 124.5(6) . . ?
C34 N4 C35 123.6(6) . . ?
N1 C1 Gd1 143.3(4) . . ?
N1 C1 C2 104.7(5) . . ?
C2 C1 Gd1 111.8(4) . . ?
C1 C2 C3 108.9(6) . . ?
C16 C2 C1 123.2(6) . . ?
C16 C2 C3 127.8(6) . . ?
C4 C3 C2 135.3(7) . . ?
C8 C3 C2 106.3(5) . . ?
C8 C3 C4 118.3(7) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(8) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.3(7) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(8) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 121.5 . . ?
C6 C7 C8 117.0(8) . . ?
C8 C7 H7 121.5 . . ?
C3 C8 N1 107.5(6) . . ?
C7 C8 N1 129.2(7) . . ?
C7 C8 C3 123.2(7) . . ?
N1 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
N1 C9 C10 112.1(6) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N2 C10 C9 114.1(6) . . ?
N2 C10 H10A 108.7 . . ?
N2 C10 H10B 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N3 C16 C2 124.0(6) . . ?
N3 C16 H16 118.0 . . ?
C2 C16 H16 118.0 . . ?
N4 C27 Gd1 147.2(5) . . ?
N4 C27 C28 105.6(6) . . ?
C28 C27 Gd1 105.6(4) . . ?
C42 C28 C29 125.4(6) . . ?
C27 C28 C42 124.6(6) . . ?
C27 C28 C29 109.9(6) . . ?
C30 C29 C28 135.7(7) . . ?
C30 C29 C34 119.3(7) . . ?
C34 C29 C28 105.0(6) . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.8(8) . . ?
C31 C30 H30 121.1 . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.3(9) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(8) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.5(9) . . ?
C34 C33 H33 120.7 . . ?
N4 C34 C29 107.7(6) . . ?
C33 C34 N4 130.6(8) . . ?
C33 C34 C29 121.7(8) . . ?
N4 C35 H35A 109.3 . . ?
N4 C35 H35B 109.3 . . ?
N4 C35 H35C 109.6 . . ?
N4 C35 H35D 109.6 . . ?
N4 C35 C36 111.5(7) . . ?
N4 C35 C36A 110.4(13) . . ?
H35A C35 H35B 108.0 . . ?
H35C C35 H35D 108.1 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C36A C35 H35C 109.6 . . ?
C36A C35 H35D 109.6 . . ?
C37 N5 C36 108.5(10) . . ?
C41 N5 C36 109.9(11) . . ?
C41 N5 C37 111.8(11) . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
N5 C36 C35 111.6(9) . . ?
N5 C36 H36A 109.3 . . ?
N5 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
N5 C37 H37A 109.8 . . ?
N5 C37 H37B 109.8 . . ?
N5 C37 C38 109.6(11) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 C37 109.0(13) . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 C38 110.3(13) . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C39 C40 H40A 110.6 . . ?
C39 C40 H40B 110.6 . . ?
C39 C40 C41 105.8(12) . . ?
H40A C40 H40B 108.7 . . ?
C41 C40 H40A 110.6 . . ?
C41 C40 H40B 110.6 . . ?
N5 C41 C40 113.6(12) . . ?
N5 C41 H41A 108.8 . . ?
N5 C41 H41B 108.8 . . ?
C40 C41 H41A 108.8 . . ?
C40 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C36A N5A C37A 110(2) . . ?
C41A N5A C36A 123(3) . . ?
C41A N5A C37A 108(2) . . ?
C35 C36A H36C 108.1 . . ?
C35 C36A H36D 108.1 . . ?
N5A C36A C35 117(2) . . ?
N5A C36A H36C 108.1 . . ?
N5A C36A H36D 108.1 . . ?
H36C C36A H36D 107.3 . . ?
N5A C37A H37C 110.1 . . ?
N5A C37A H37D 110.1 . . ?
N5A C37A C38A 108(2) . . ?
H37C C37A H37D 108.4 . . ?
C38A C37A H37C 110.1 . . ?
C38A C37A H37D 110.1 . . ?
C37A C38A H38C 110.5 . . ?
C37A C38A H38D 110.5 . . ?
H38C C38A H38D 108.7 . . ?
C39A C38A C37A 106(2) . . ?
C39A C38A H38C 110.5 . . ?
C39A C38A H38D 110.5 . . ?
C38A C39A H39C 110.0 . . ?
C38A C39A H39D 110.0 . . ?
H39C C39A H39D 108.3 . . ?
C40A C39A C38A 109(2) . . ?
C40A C39A H39C 110.0 . . ?
C40A C39A H39D 110.0 . . ?
C39A C40A H40C 109.6 . . ?
C39A C40A H40D 109.6 . . ?
C39A C40A C41A 110(2) . . ?
H40C C40A H40D 108.1 . . ?
C41A C40A H40C 109.6 . . ?
C41A C40A H40D 109.6 . . ?
N5A C41A C40A 114(2) . . ?
N5A C41A H41C 108.9 . . ?
N5A C41A H41D 108.9 . . ?
C40A C41A H41C 108.9 . . ?
C40A C41A H41D 108.9 . . ?
H41C C41A H41D 107.7 . . ?
C42 N6A Gd1 109.8(8) . . ?
C42 N6A C43A 121.4(14) . . ?
C43A N6A Gd1 127.1(12) . . ?
N6A C43A C44A 112.8(17) . . ?
N6A C43A C45A 108.7(16) . . ?
N6A C43A C46A 114(2) . . ?
C44A C43A C45A 107.4(17) . . ?
C44A C43A C46A 108.0(16) . . ?
C45A C43A C46A 106.1(16) . . ?
C43A C44A H44C 109.3 . . ?
C43A C44A H44D 109.3 . . ?
C43A C44A C47A 111.7(15) . . ?
H44C C44A H44D 107.9 . . ?
C47A C44A H44C 109.3 . . ?
C47A C44A H44D 109.3 . . ?
C43A C45A H45C 108.9 . . ?
C43A C45A H45D 109.0 . . ?
C43A C45A C49A 113.1(15) . . ?
H45C C45A H45D 107.8 . . ?
C49A C45A H45C 109.0 . . ?
C49A C45A H45D 108.9 . . ?
C43A C46A H46C 109.6 . . ?
C43A C46A H46D 109.7 . . ?
C43A C46A C51A 110.1(15) . . ?
H46C C46A H46D 108.2 . . ?
C51A C46A H46C 109.7 . . ?
C51A C46A H46D 109.6 . . ?
C44A C47A H47A 111.5 . . ?
C48A C47A C44A 99.9(18) . . ?
C48A C47A H47A 111.5 . . ?
C52A C47A C44A 110.9(19) . . ?
C52A C47A H47A 111.5 . . ?
C52A C47A C48A 111(2) . . ?
C47A C48A H48C 108.6 . . ?
C47A C48A H48D 108.6 . . ?
H48C C48A H48D 107.6 . . ?
C49A C48A C47A 115(2) . . ?
C49A C48A H48C 108.6 . . ?
C49A C48A H48D 108.6 . . ?
C45A C49A H49A 112.1 . . ?
C48A C49A C45A 115(2) . . ?
C48A C49A H49A 112.1 . . ?
C48A C49A C50A 109(2) . . ?
C50A C49A C45A 95.6(17) . . ?
C50A C49A H49A 112.1 . . ?
C49A C50A H50C 108.6 . . ?
C49A C50A H50D 108.6 . . ?
H50C C50A H50D 107.6 . . ?
C51A C50A C49A 114.5(19) . . ?
C51A C50A H50C 108.6 . . ?
C51A C50A H50D 108.6 . . ?
C46A C51A H51A 111.2 . . ?
C50A C51A C46A 116(2) . . ?
C50A C51A H51A 111.2 . . ?
C50A C51A C52A 109(2) . . ?
C52A C51A C46A 97.4(17) . . ?
C52A C51A H51A 111.2 . . ?
C47A C52A C51A 113.2(19) . . ?
C47A C52A H52C 108.9 . . ?
C47A C52A H52D 108.9 . . ?
C51A C52A H52C 108.9 . . ?
C51A C52A H52D 108.9 . . ?
H52C C52A H52D 107.8 . . ?
N2 C11A H11C 109.6 . . ?
N2 C11A H11D 109.6 . . ?
N2 C11A C12A 110.3(10) . . ?
H11C C11A H11D 108.1 . . ?
C12A C11A H11C 109.6 . . ?
C12A C11A H11D 109.6 . . ?
C13 C12A H12C 109.8 . . ?
C13 C12A H12D 109.8 . . ?
C11A C12A C13 109.3(11) . . ?
C11A C12A H12C 109.8 . . ?
C11A C12A H12D 109.8 . . ?
H12C C12A H12D 108.3 . . ?
C13 C14A H14C 109.4 . . ?
C13 C14A H14D 109.4 . . ?
H14C C14A H14D 108.0 . . ?
C15A C14A C13 111.2(11) . . ?
C15A C14A H14C 109.4 . . ?
C15A C14A H14D 109.4 . . ?
N2 C15A C14A 112.5(11) . . ?
N2 C15A H15C 109.1 . . ?
N2 C15A H15D 109.1 . . ?
C14A C15A H15C 109.1 . . ?
C14A C15A H15D 109.1 . . ?
H15C C15A H15D 107.8 . . ?
N3 C17A C18A 107.7(8) . . ?
N3 C17A C19A 107.5(8) . . ?
N3 C17A C20A 114.8(9) . . ?
C18A C17A C19A 110.1(9) . . ?
C18A C17A C20A 108.7(9) . . ?
C20A C17A C19A 108.0(9) . . ?
C17A C18A H18C 109.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A C21A 110.5(8) . . ?
H18C C18A H18D 108.1 . . ?
C21A C18A H18C 109.5 . . ?
C21A C18A H18D 109.5 . . ?
C17A C19A H19C 109.6 . . ?
C17A C19A H19D 109.6 . . ?
H19C C19A H19D 108.1 . . ?
C23A C19A C17A 110.3(8) . . ?
C23A C19A H19C 109.6 . . ?
C23A C19A H19D 109.6 . . ?
C17A C20A H20C 109.6 . . ?
C17A C20A H20D 109.6 . . ?
C17A C20A C25A 110.1(9) . . ?
H20C C20A H20D 108.2 . . ?
C25A C20A H20C 109.6 . . ?
C25A C20A H20D 109.6 . . ?
C18A C21A H21A 110.2 . . ?
C22A C21A C18A 109.1(9) . . ?
C22A C21A H21A 110.2 . . ?
C22A C21A C26A 110.6(10) . . ?
C26A C21A C18A 106.6(9) . . ?
C26A C21A H21A 110.2 . . ?
C21A C22A H22C 109.3 . . ?
C21A C22A H22D 109.3 . . ?
C21A C22A C23A 111.5(10) . . ?
H22C C22A H22D 108.0 . . ?
C23A C22A H22C 109.3 . . ?
C23A C22A H22D 109.3 . . ?
C19A C23A H23A 110.0 . . ?
C22A C23A C19A 108.5(9) . . ?
C22A C23A H23A 110.0 . . ?
C24A C23A C19A 108.9(10) . . ?
C24A C23A C22A 109.3(10) . . ?
C24A C23A H23A 110.0 . . ?
C23A C24A H24C 109.5 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A C25A 110.6(9) . . ?
H24C C24A H24D 108.1 . . ?
C25A C24A H24C 109.5 . . ?
C25A C24A H24D 109.5 . . ?
C20A C25A H25A 109.9 . . ?
C24A C25A C20A 108.7(9) . . ?
C24A C25A H25A 109.9 . . ?
C26A C25A C20A 107.7(9) . . ?
C26A C25A C24A 110.7(10) . . ?
C26A C25A H25A 109.9 . . ?
C21A C26A H26C 109.6 . . ?
C21A C26A H26D 109.6 . . ?
C25A C26A C21A 110.3(9) . . ?
C25A C26A H26C 109.6 . . ?
C25A C26A H26D 109.6 . . ?
H26C C26A H26D 108.1 . . ?
O1 C53A H53C 109.5 . . ?
O1 C53A H53D 109.5 . . ?
H53C C53A H53D 108.1 . . ?
C54A C53A O1 110.7(14) . . ?
C54A C53A H53C 109.5 . . ?
C54A C53A H53D 109.5 . . ?
C53A C54A H54C 110.5 . . ?
C53A C54A H54D 110.5 . . ?
C53A C54A C55A 105.9(16) . . ?
H54C C54A H54D 108.7 . . ?
C55A C54A H54C 110.5 . . ?
C55A C54A H54D 110.5 . . ?
C54A C55A H55C 110.2 . . ?
C54A C55A H55D 110.2 . . ?
C54A C55A C56A 107.6(16) . . ?
H55C C55A H55D 108.5 . . ?
C56A C55A H55C 110.2 . . ?
C56A C55A H55D 110.2 . . ?
O1 C56A H56C 110.5 . . ?
O1 C56A H56D 110.5 . . ?
C55A C56A O1 106.2(14) . . ?
C55A C56A H56C 110.5 . . ?
C55A C56A H56D 110.5 . . ?
H56C C56A H56D 108.7 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1A C1B H1BA 108.8 . . ?
C1A C1B H1BB 108.8 . . ?
H1BA C1B H1BB 107.7 . . ?
C1C C1B C1A 114(2) . . ?
C1C C1B H1BA 108.8 . . ?
C1C C1B H1BB 108.8 . . ?
C1B C1C H1CA 109.0 . . ?
C1B C1C H1CB 109.0 . . ?
C1B C1C C1D 113(2) . . ?
H1CA C1C H1CB 107.8 . . ?
C1D C1C H1CA 109.0 . . ?
C1D C1C H1CB 109.0 . . ?
C1C C1D H1DA 109.0 . . ?
C1C C1D H1DB 109.0 . . ?
H1DA C1D H1DB 107.8 . . ?
C1E C1D C1C 113(2) . . ?
C1E C1D H1DA 109.0 . . ?
C1E C1D H1DB 109.0 . . ?
C1D C1E H1EA 109.1 . . ?
C1D C1E H1EB 109.1 . . ?
C1D C1E C1F 112(2) . . ?
H1EA C1E H1EB 107.8 . . ?
C1F C1E H1EA 109.1 . . ?
C1F C1E H1EB 109.1 . . ?
C1E C1F H1FA 109.4 . . ?
C1E C1F H1FB 109.4 . . ?
C1E C1F H1FC 109.7 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
Si1 C58A H58D 109.5 . . ?
Si1 C58A H58E 109.5 . . ?
Si1 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
Si1 C59A H59D 109.5 . . ?
Si1 C59A H59E 109.5 . . ?
Si1 C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
Si1 C60A H60D 109.5 . . ?
Si1 C60A H60E 109.5 . . ?
Si1 C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 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
Gd1 N6 C43 C44 -68.3(15) . . . . ?
Gd1 N6 C43 C45 50.1(16) . . . . ?
Gd1 N6 C43 C46 169.7(11) . . . . ?
Gd1 O1 C53 C54 -161.0(14) . . . . ?
Gd1 O1 C56 C55 160.8(15) . . . . ?
Gd1 O1 C53A C54A -171.6(16) . . . . ?
Gd1 O1 C56A C55A -178.2(14) . . . . ?
Gd1 N3 C17 C18 -52(2) . . . . ?
Gd1 N3 C17 C19 67.9(19) . . . . ?
Gd1 N3 C17 C20 -173.0(14) . . . . ?
Gd1 N3 C16 C2 0.3(8) . . . . ?
Gd1 N3 C17A C18A -66.9(11) . . . . ?
Gd1 N3 C17A C19A 51.7(12) . . . . ?
Gd1 N3 C17A C20A 171.9(8) . . . . ?
Gd1 C1 C2 C3 175.2(4) . . . . ?
Gd1 C1 C2 C16 -1.6(8) . . . . ?
Gd1 C27 C28 C42 -10.7(8) . . . . ?
Gd1 C27 C28 C29 168.3(4) . . . . ?
Gd1 N6A C43A C44A -151(3) . . . . ?
Gd1 N6A C43A C45A -32(4) . . . . ?
Gd1 N6A C43A C46A 86(3) . . . . ?
C42 N6 C43 C44 112.9(16) . . . . ?
C42 N6 C43 C45 -128.7(16) . . . . ?
C42 N6 C43 C46 -9(2) . . . . ?
C42 C28 C29 C30 0.7(13) . . . . ?
C42 C28 C29 C34 -179.8(6) . . . . ?
C42 N6A C43A C44A 46(5) . . . . ?
C42 N6A C43A C45A 165(4) . . . . ?
C42 N6A C43A C46A -77(4) . . . . ?
N6 C42 C28 C27 3.8(15) . . . . ?
N6 C42 C28 C29 -175.0(12) . . . . ?
N6 C43 C44 C47 171.5(10) . . . . ?
N6 C43 C45 C49 -173.3(10) . . . . ?
N6 C43 C46 C51 -178.1(12) . . . . ?
C43 C44 C47 C48 -55.9(14) . . . . ?
C43 C44 C47 C52 62.0(13) . . . . ?
C43 C45 C49 C48 58.9(14) . . . . ?
C43 C45 C49 C50 -61.5(14) . . . . ?
C43 C46 C51 C50 59.4(13) . . . . ?
C43 C46 C51 C52 -60.2(13) . . . . ?
C44 C43 C45 C49 -55.9(12) . . . . ?
C44 C43 C46 C51 59.4(12) . . . . ?
C44 C47 C48 C49 64.0(14) . . . . ?
C44 C47 C52 C51 -66.0(12) . . . . ?
C45 C43 C44 C47 55.7(12) . . . . ?
C45 C43 C46 C51 -59.4(12) . . . . ?
C45 C49 C50 C51 62.9(13) . . . . ?
C46 C43 C44 C47 -61.3(12) . . . . ?
C46 C43 C45 C49 61.3(12) . . . . ?
C46 C51 C52 C47 66.0(13) . . . . ?
C47 C48 C49 C45 -64.6(13) . . . . ?
C47 C48 C49 C50 50.0(16) . . . . ?
C48 C47 C52 C51 46.9(15) . . . . ?
C48 C49 C50 C51 -52.4(15) . . . . ?
C49 C50 C51 C46 -63.0(12) . . . . ?
C49 C50 C51 C52 51.8(14) . . . . ?
C50 C51 C52 C47 -50.1(14) . . . . ?
C52 C47 C48 C49 -47.6(15) . . . . ?
C58 Si1 C57 Gd1 178.2(14) . . . . ?
C59 Si1 C57 Gd1 58.0(14) . . . . ?
C60 Si1 C57 Gd1 -57.2(18) . . . . ?
O1 C53 C54 C55 11(3) . . . . ?
O1 C53A C54A C55A -1(3) . . . . ?
C53 O1 C56 C55 8(2) . . . . ?
C53 C54 C55 C56 -6(3) . . . . ?
C54 C55 C56 O1 -1(3) . . . . ?
C56 O1 C53 C54 -12(2) . . . . ?
N1 C1 C2 C3 -1.1(7) . . . . ?
N1 C1 C2 C16 -178.0(6) . . . . ?
N1 C9 C10 N2 174.8(6) . . . . ?
N2 C11 C12 C13 -52(3) . . . . ?
N2 C11A C12A C13 -61.0(16) . . . . ?
C13 C14 C15 N2 58(3) . . . . ?
C13 C14A C15A N2 53.7(18) . . . . ?
C11 N2 C15 C14 -63(2) . . . . ?
C11 N2 C10 C9 80(2) . . . . ?
C12 C13 C14 C15 -50(3) . . . . ?
C14 C13 C12 C11 46(3) . . . . ?
C15 N2 C11 C12 61(3) . . . . ?
C15 N2 C10 C9 -160.5(18) . . . . ?
N3 C17 C18 C21 171.7(16) . . . . ?
N3 C17 C19 C23 -178.1(17) . . . . ?
N3 C17 C20 C25 178.3(16) . . . . ?
N3 C17A C18A C21A 174.5(9) . . . . ?
N3 C17A C19A C23A -175.2(9) . . . . ?
N3 C17A C20A C25A -179.7(9) . . . . ?
C17 N3 C16 C2 -179.5(11) . . . . ?
C17 C18 C21 C22 -55(2) . . . . ?
C17 C18 C21 C26 64(2) . . . . ?
C17 C19 C23 C22 63(2) . . . . ?
C17 C19 C23 C24 -59(2) . . . . ?
C17 C20 C25 C24 63(2) . . . . ?
C17 C20 C25 C26 -54(2) . . . . ?
C18 C17 C19 C23 -59(2) . . . . ?
C18 C17 C20 C25 57.0(19) . . . . ?
C18 C21 C22 C23 62(2) . . . . ?
C18 C21 C26 C25 -60(2) . . . . ?
C19 C17 C18 C21 53(2) . . . . ?
C19 C17 C20 C25 -62.1(19) . . . . ?
C19 C23 C24 C25 61(2) . . . . ?
C20 C17 C18 C21 -64(2) . . . . ?
C20 C17 C19 C23 58(2) . . . . ?
C20 C25 C26 C21 57(2) . . . . ?
C21 C22 C23 C19 -66(2) . . . . ?
C21 C22 C23 C24 55(2) . . . . ?
C22 C21 C26 C25 58(2) . . . . ?
C22 C23 C24 C25 -57(2) . . . . ?
C23 C24 C25 C20 -61(2) . . . . ?
C23 C24 C25 C26 58(2) . . . . ?
C24 C25 C26 C21 -59(2) . . . . ?
C26 C21 C22 C23 -54(2) . . . . ?
N4 C27 C28 C42 179.5(6) . . . . ?
N4 C27 C28 C29 -1.5(8) . . . . ?
N4 C35 C36 N5 178.2(10) . . . . ?
N4 C35 C36A N5A 165(3) . . . . ?
C1 N1 C8 C3 1.8(8) . . . . ?
C1 N1 C8 C7 178.5(7) . . . . ?
C1 N1 C9 C10 98.5(8) . . . . ?
C1 C2 C3 C4 179.7(8) . . . . ?
C1 C2 C3 C8 2.2(8) . . . . ?
C1 C2 C16 N3 1.0(11) . . . . ?
C2 C3 C4 C5 -179.2(8) . . . . ?
C2 C3 C8 N1 -2.4(7) . . . . ?
C2 C3 C8 C7 -179.3(6) . . . . ?
C3 C2 C16 N3 -175.3(7) . . . . ?
C3 C4 C5 C6 1.1(12) . . . . ?
C4 C3 C8 N1 179.6(6) . . . . ?
C4 C3 C8 C7 2.7(10) . . . . ?
C4 C5 C6 C7 -1.2(13) . . . . ?
C5 C6 C7 C8 1.9(12) . . . . ?
C6 C7 C8 N1 -178.9(7) . . . . ?
C6 C7 C8 C3 -2.7(11) . . . . ?
C8 N1 C1 Gd1 -174.7(6) . . . . ?
C8 N1 C1 C2 -0.4(8) . . . . ?
C8 N1 C9 C10 -78.5(8) . . . . ?
C8 C3 C4 C5 -1.8(11) . . . . ?
C9 N1 C1 Gd1 8.1(12) . . . . ?
C9 N1 C1 C2 -177.6(6) . . . . ?
C9 N1 C8 C3 179.1(6) . . . . ?
C9 N1 C8 C7 -4.3(11) . . . . ?
C10 N2 C11 C12 -176.3(18) . . . . ?
C10 N2 C15 C14 178.6(15) . . . . ?
C10 N2 C11A C12A -176.7(10) . . . . ?
C10 N2 C15A C14A 176.7(11) . . . . ?
C16 N3 C17 C18 127.5(16) . . . . ?
C16 N3 C17 C19 -112.3(17) . . . . ?
C16 N3 C17 C20 7(2) . . . . ?
C16 N3 C17A C18A 113.5(10) . . . . ?
C16 N3 C17A C19A -127.9(10) . . . . ?
C16 N3 C17A C20A -7.7(13) . . . . ?
C16 C2 C3 C4 -3.6(13) . . . . ?
C16 C2 C3 C8 178.9(7) . . . . ?
C27 N4 C34 C29 -0.5(8) . . . . ?
C27 N4 C34 C33 178.1(8) . . . . ?
C27 N4 C35 C36 -89.4(11) . . . . ?
C27 N4 C35 C36A -105(3) . . . . ?
C27 C28 C29 C30 -178.3(8) . . . . ?
C27 C28 C29 C34 1.2(8) . . . . ?
C28 C42 N6 Gd1 6.1(16) . . . . ?
C28 C42 N6 C43 -174.9(10) . . . . ?
C28 C42 N6A Gd1 13(4) . . . . ?
C28 C42 N6A C43A 179(2) . . . . ?
C28 C29 C30 C31 178.8(8) . . . . ?
C28 C29 C34 N4 -0.4(8) . . . . ?
C28 C29 C34 C33 -179.2(7) . . . . ?
C29 C30 C31 C32 0.0(14) . . . . ?
C30 C29 C34 N4 179.2(7) . . . . ?
C30 C29 C34 C33 0.4(11) . . . . ?
C30 C31 C32 C33 0.9(15) . . . . ?
C31 C32 C33 C34 -1.2(14) . . . . ?
C32 C33 C34 N4 -177.9(8) . . . . ?
C32 C33 C34 C29 0.5(12) . . . . ?
C34 N4 C27 Gd1 -160.4(7) . . . . ?
C34 N4 C27 C28 1.3(8) . . . . ?
C34 N4 C35 C36 86.4(11) . . . . ?
C34 N4 C35 C36A 71(3) . . . . ?
C34 C29 C30 C31 -0.7(12) . . . . ?
C35 N4 C27 Gd1 15.8(13) . . . . ?
C35 N4 C27 C28 177.5(6) . . . . ?
C35 N4 C34 C29 -176.8(6) . . . . ?
C35 N4 C34 C33 1.8(12) . . . . ?
N5 C37 C38 C39 56.5(19) . . . . ?
C36 N5 C37 C38 -178.1(12) . . . . ?
C36 N5 C41 C40 -179.1(11) . . . . ?
C37 N5 C36 C35 -158.7(13) . . . . ?
C37 N5 C41 C40 60.4(18) . . . . ?
C37 C38 C39 C40 -60(2) . . . . ?
C38 C39 C40 C41 58.8(19) . . . . ?
C39 C40 C41 N5 -59.6(18) . . . . ?
C41 N5 C36 C35 78.8(15) . . . . ?
C41 N5 C37 C38 -56.8(18) . . . . ?
N5A C37A C38A C39A 69(4) . . . . ?
C36A N5A C37A C38A 154(4) . . . . ?
C36A N5A C41A C40A -169(4) . . . . ?
C37A N5A C36A C35 172(4) . . . . ?
C37A N5A C41A C40A 60(5) . . . . ?
C37A C38A C39A C40A -60(4) . . . . ?
C38A C39A C40A C41A 52(5) . . . . ?
C39A C40A C41A N5A -53(5) . . . . ?
C41A N5A C36A C35 42(6) . . . . ?
C41A N5A C37A C38A -68(4) . . . . ?
N6A C42 C28 C27 -2(3) . . . . ?
N6A C42 C28 C29 180(3) . . . . ?
N6A C43A C44A C47A -176(2) . . . . ?
N6A C43A C45A C49A -167(2) . . . . ?
N6A C43A C46A C51A -167.0(19) . . . . ?
C43A C44A C47A C48A -71(2) . . . . ?
C43A C44A C47A C52A 46(3) . . . . ?
C43A C45A C49A C48A 40(3) . . . . ?
C43A C45A C49A C50A -74(2) . . . . ?
C43A C46A C51A C50A 42(3) . . . . ?
C43A C46A C51A C52A -73(2) . . . . ?
C44A C43A C45A C49A -44(2) . . . . ?
C44A C43A C46A C51A 67(2) . . . . ?
C44A C47A C48A C49A 64(3) . . . . ?
C44A C47A C52A C51A -59(3) . . . . ?
C45A C43A C44A C47A 65(2) . . . . ?
C45A C43A C46A C51A -48(2) . . . . ?
C45A C49A C50A C51A 62(2) . . . . ?
C46A C43A C44A C47A -49(2) . . . . ?
C46A C43A C45A C49A 71(2) . . . . ?
C46A C51A C52A C47A 69(2) . . . . ?
C47A C48A C49A C45A -52(3) . . . . ?
C47A C48A C49A C50A 54(3) . . . . ?
C48A C47A C52A C51A 51(3) . . . . ?
C48A C49A C50A C51A -57(3) . . . . ?
C49A C50A C51A C46A -54(3) . . . . ?
C49A C50A C51A C52A 55(3) . . . . ?
C50A C51A C52A C47A -52(3) . . . . ?
C52A C47A C48A C49A -54(3) . . . . ?
C11A N2 C10 C9 63.7(14) . . . . ?
C11A N2 C15A C14A -57.7(15) . . . . ?
C12A C13 C14A C15A -52.7(16) . . . . ?
C14A C13 C12A C11A 56.2(16) . . . . ?
C15A N2 C10 C9 -173.1(11) . . . . ?
C15A N2 C11A C12A 61.1(14) . . . . ?
C17A N3 C16 C2 179.9(8) . . . . ?
C17A C18A C21A C22A -58.3(13) . . . . ?
C17A C18A C21A C26A 61.2(12) . . . . ?
C17A C19A C23A C22A 58.0(13) . . . . ?
C17A C19A C23A C24A -60.9(12) . . . . ?
C17A C20A C25A C24A 59.5(12) . . . . ?
C17A C20A C25A C26A -60.4(12) . . . . ?
C18A C17A C19A C23A -58.2(12) . . . . ?
C18A C17A C20A C25A 59.7(11) . . . . ?
C18A C21A C22A C23A 59.7(13) . . . . ?
C18A C21A C26A C25A -62.5(12) . . . . ?
C19A C17A C18A C21A 57.5(12) . . . . ?
C19A C17A C20A C25A -59.8(11) . . . . ?
C19A C23A C24A C25A 60.4(13) . . . . ?
C20A C17A C18A C21A -60.6(12) . . . . ?
C20A C17A C19A C23A 60.4(12) . . . . ?
C20A C25A C26A C21A 62.6(12) . . . . ?
C21A C22A C23A C19A -60.1(13) . . . . ?
C21A C22A C23A C24A 58.5(13) . . . . ?
C22A C21A C26A C25A 56.0(13) . . . . ?
C22A C23A C24A C25A -58.0(13) . . . . ?
C23A C24A C25A C20A -59.8(13) . . . . ?
C23A C24A C25A C26A 58.3(13) . . . . ?
C24A C25A C26A C21A -56.0(12) . . . . ?
C26A C21A C22A C23A -57.3(13) . . . . ?
C53A O1 C56A C55A 26(2) . . . . ?
C53A C54A C55A C56A 18(3) . . . . ?
C54A C55A C56A O1 -29(3) . . . . ?
C56A O1 C53A C54A -16(3) . . . . ?
C1A C1B C1C C1D -172(4) . . . . ?
C1B C1C C1D C1E 86(4) . . . . ?
C1C C1D C1E C1F 161(4) . . . . ?
C58A Si1 C57 Gd1 161.0(11) . . . . ?
C59A Si1 C57 Gd1 40.9(11) . . . . ?
C60A Si1 C57 Gd1 -82.1(12) . . . . ?

_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_3a
_database_code_depnum_ccdc_archive 'CCDC 2348810'
loop_
_audit_author_name
_audit_author_address
'Weikang Wu'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H87 N6 O Si Yb, 0.5(C6 H14)'
_chemical_formula_sum            'C63 H94 N6 O Si Yb'
_chemical_formula_weight         1152.57
_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                   10.5491(9)
_cell_length_b                   12.7578(12)
_cell_length_c                   23.367(2)
_cell_angle_alpha                103.217(4)
_cell_angle_beta                 95.149(4)
_cell_angle_gamma                94.504(4)
_cell_volume                     3033.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.740
_shelx_estimated_absorpt_T_min   0.719
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1437
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            89452
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.911
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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                7939
_reflns_number_total             10575
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.322
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         10575
_refine_ls_number_restraints     1568
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0744
_refine_ls_restrained_S_all      1.072
_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)+(0.0189P)²+21.3026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1468
_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
 C66-C65 = C65-C64 = C64-C63 = C63-C62 = C62-C61
 1.52 with sigma of 0.02
 C62-C61 = C63-C62 = C64-C63 = C65-C64 = C66-C65
 1.54 with sigma of 0.01
 C66-C64 = C63-C61
 2.53 with sigma of 0.04
 C65-C63 = C64-C62
 2.54 with sigma of 0.04
 O1-C56A \\sim O1-C56 \\sim O1-C53A \\sim O1-C53
 with sigma of 0.02
 C56A-C55A \\sim C56-C55 \\sim C55A-C54A \\sim C54A-C53A \\sim C54-C53 \\sim
C55-C54
 with sigma of 0.02
 C66-C65 \\sim C65-C64 \\sim C64-C63 \\sim C63-C62 \\sim C62-C61
 with sigma of 0.02
 N2-C15 \\sim N2-C15A \\sim N2-C11A \\sim N2-C11 \\sim N2-C10
 with sigma of 0.02
 C66-C64 \\sim C64-C62 \\sim C65-C63 \\sim C63-C61
 with sigma of 0.04
 C15-C14 \\sim C15A-C14A \\sim C14A-C13A \\sim C14-C13 \\sim C13A-C12A \\sim
C13-C12 \\sim C12A-C11A ~
 C12-C11
 with sigma of 0.02
 Si1-C57 \\sim Si1A-C57 \\sim Si1A-C58A \\sim Si1-C60 \\sim Si1A-C59A \\sim
Si1-C58 \\sim Si1A-C60A ~
 Si1-C59
 with sigma of 0.02
 C57-C58A \\sim C57-C59A \\sim C57-C60A
 with sigma of 0.02
 C36-C35 \\sim C36A-C35
 with sigma of 0.02
 N5A-C36A \\sim N5-C36 \\sim N5A-C37A \\sim N5-C37 \\sim N5A-C41A \\sim N5-C41
 with sigma of 0.02
 C38A-C37A \\sim C38-C37 \\sim C39-C38 \\sim C39A-C38A \\sim C40A-C39A \\sim
C40-C39 \\sim C41A-C40A ~
 C41-C40
 with sigma of 0.02
 N3-C17 \\sim N3-C17A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C53A \\sim C54A \\sim C55A
\\sim C56A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C66 \\sim C65 \\sim C64 \\sim C63 \\sim C62 \\sim C61: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
N2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C11A \\sim C12A
\\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C66 \\sim C65 \\sim C64 \\sim C63 \\sim C62 \\sim C61: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C57 \\sim Si1 \\sim C58 \\sim C59 \\sim C60 \\sim Si1A \\sim C58A \\sim C59A
\\sim C60A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C35 \\sim N5 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim
N5A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N6 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim
C50 \\sim C51 \\sim C52 \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A
\\sim C49A \\sim C50A \\sim C51A \\sim C52A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N3 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim
C24 \\sim C25 \\sim C26 \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A
\\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C66, C65, C64, C63, C62, C61
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O1, C53A, C54A, C55A, C56A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1, C53, C54, C55, C56}
{C35, N5A, C36A, C37A, C38A, C39A, C40A, C41A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C35, N5, C36, C37, C38, C39, C40, C41}
{C57, Si1A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C57, Si1, C58, C59, C60}
{N2, C11A, C12A, C13A, C14A, C15A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N2, C11, C12, C13, C14, C15}
{N3, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A} sigma for 1-2:
0.02, 1-3: 0.04
as in
{N3, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26}
{N6, C43, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C52A} sigma for 1-2:
0.02, 1-3: 0.04
as in
{N6, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52}
6. Others
 Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)=
 Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=1-FVAR(1)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=
 Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=FVAR(1)
 Sof(H35C)=Sof(H35D)=Sof(N5A)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=
 Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=
 Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=1-FVAR(2)
 Sof(H35A)=Sof(H35B)=Sof(N5)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=
 Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(2)
 Sof(H57C)=Sof(H57D)=Sof(Si1A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=
 Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=
 Sof(H60F)=1-FVAR(3)
 Sof(H57A)=Sof(H57B)=Sof(Si1)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=
 Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(3)
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=
 Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=
 Sof(H15D)=1-FVAR(4)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(4)
 Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C46A)=
 Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48C)=Sof(H48D)=
 Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51A)=
 Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(5)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 FVAR(5)
 Sof(C17A)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=
 Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22C)=
 Sof(H22D)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C25A)=
 Sof(H25A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=1-FVAR(6)
 Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=
 Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=
 Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=FVAR(6)
 Fixed Sof: C66(0.5) H66A(0.5) H66B(0.5) H66C(0.5) C65(0.5) H65A(0.5)
 H65B(0.5) C64(0.5) H64A(0.5) H64B(0.5) C63(0.5) H63A(0.5) H63B(0.5) C62(0.5)
 H62A(0.5) H62B(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5)
7.a Riding coordinates:
 C61(H61A,H61B,H61C)
7.b Ternary CH refined with riding coordinates:
 C21(H21), C23(H23), C25(H25), C47(H47), C49(H49), C51(H51), C21A(H21A),
 C23A(H23A), C25A(H25A), C47A(H47A), C49A(H49A), C51A(H51A)
7.c Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B),
  C26(H26A,H26B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C48(H48A,
 H48B), C50(H50A,H50B), C52(H52A,H52B), C9(H9A,H9B), C10(H10A,H10B), C35(H35A,
 H35B), C35(H35C,H35D), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C57(H57A,H57B), C57(H57C,H57D),
  C65(H65A,H65B), C64(H64A,H64B), C63(H63A,H63B), C62(H62A,H62B), C36A(H36C,
 H36D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C,H40D),
 C41A(H41C,H41D), C11A(H11C,H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,
 H14D), C15A(H15C,H15D), C18A(H18C,H18D), C19A(H19C,H19D), C20A(H20C,H20D),
 C22A(H22C,H22D), C24A(H24C,H24D), C26A(H26C,H26D), C44A(H44C,H44D), C45A(H45C,
 H45D), C46A(H46C,H46D), C48A(H48C,H48D), C50A(H50C,H50D), C52A(H52C,H52D),
 C53A(H53C,H53D), C54A(H54C,H54D), C55A(H55C,H55D), C56A(H56C,H56D)
7.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C30(H30), C31(H31), C32(H32),
 C33(H33), C42(H42)
7.e Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C66(H66A,H66B,
 H66C), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.76645(4) 0.28128(3) 0.25049(2) 0.04582(13) Uani 1 1 d . . . . .
O1 O 0.8786(7) 0.1261(5) 0.2434(3) 0.0746(19) Uani 1 1 d D U . . .
C53 C 0.905(3) 0.069(2) 0.2882(10) 0.090(4) Uani 0.475(12) 1 d D U P A 1
H53A H 0.918036 0.119387 0.326592 0.108 Uiso 0.475(12) 1 calc R U P A 1
H53B H 0.831052 0.017940 0.288132 0.108 Uiso 0.475(12) 1 calc R U P A 1
C54 C 1.014(2) 0.011(2) 0.2800(12) 0.104(4) Uani 0.475(12) 1 d D U P A 1
H54A H 0.991199 -0.065888 0.275492 0.124 Uiso 0.475(12) 1 calc R U P A 1
H54B H 1.078855 0.036560 0.313531 0.124 Uiso 0.475(12) 1 calc R U P A 1
C55 C 1.060(3) 0.031(2) 0.2277(12) 0.102(3) Uani 0.475(12) 1 d D U P A 1
H55A H 1.043252 -0.034069 0.195728 0.122 Uiso 0.475(12) 1 calc R U P A 1
H55B H 1.151647 0.051386 0.234388 0.122 Uiso 0.475(12) 1 calc R U P A 1
C56 C 0.995(2) 0.116(2) 0.2129(12) 0.096(3) Uani 0.475(12) 1 d D U P A 1
H56A H 0.971655 0.100577 0.170499 0.115 Uiso 0.475(12) 1 calc R U P A 1
H56B H 1.050030 0.183360 0.224814 0.115 Uiso 0.475(12) 1 calc R U P A 1
N1 N 1.0775(7) 0.4236(6) 0.3191(3) 0.0523(19) Uani 1 1 d . . . . .
N2 N 1.1904(8) 0.6068(6) 0.2253(3) 0.0663(19) Uani 1 1 d D U . . .
C11 C 1.108(3) 0.571(2) 0.1694(8) 0.075(4) Uani 0.47(4) 1 d D U P B 1
H11A H 1.025666 0.599882 0.173761 0.090 Uiso 0.47(4) 1 calc R U P B 1
H11B H 1.092890 0.492802 0.158833 0.090 Uiso 0.47(4) 1 calc R U P B 1
C12 C 1.170(3) 0.610(2) 0.1210(9) 0.079(4) Uani 0.47(4) 1 d D U P B 1
H12A H 1.250015 0.578529 0.115362 0.095 Uiso 0.47(4) 1 calc R U P B 1
H12B H 1.114500 0.587243 0.084106 0.095 Uiso 0.47(4) 1 calc R U P B 1
C13 C 1.196(3) 0.732(2) 0.1365(12) 0.079(4) Uani 0.47(4) 1 d D U P B 1
H13A H 1.250990 0.753749 0.109051 0.095 Uiso 0.47(4) 1 calc R U P B 1
H13B H 1.116246 0.763537 0.131950 0.095 Uiso 0.47(4) 1 calc R U P B 1
C14 C 1.260(3) 0.777(2) 0.1986(12) 0.078(4) Uani 0.47(4) 1 d D U P B 1
H14A H 1.254695 0.854879 0.209465 0.094 Uiso 0.47(4) 1 calc R U P B 1
H14B H 1.349238 0.764998 0.200237 0.094 Uiso 0.47(4) 1 calc R U P B 1
C15 C 1.197(4) 0.7254(11) 0.2429(12) 0.075(3) Uani 0.47(4) 1 d D U P B 1
H15A H 1.244855 0.751101 0.281596 0.090 Uiso 0.47(4) 1 calc R U P B 1
H15B H 1.110712 0.746769 0.245690 0.090 Uiso 0.47(4) 1 calc R U P B 1
N3 N 0.7352(7) 0.2644(5) 0.3549(3) 0.0472(16) Uani 1 1 d D U . . .
C17 C 0.6241(12) 0.2104(10) 0.3770(6) 0.052(2) Uani 0.67(4) 1 d D U P C 1
C18 C 0.5118(13) 0.2752(12) 0.3697(9) 0.056(3) Uani 0.67(4) 1 d D U P C 1
H18A H 0.498074 0.281281 0.329004 0.067 Uiso 0.67(4) 1 calc R U P C 1
H18B H 0.530296 0.347561 0.394931 0.067 Uiso 0.67(4) 1 calc R U P C 1
C19 C 0.5960(16) 0.0957(11) 0.3376(7) 0.059(3) Uani 0.67(4) 1 d D U P C 1
H19A H 0.668093 0.054689 0.342696 0.071 Uiso 0.67(4) 1 calc R U P C 1
H19B H 0.583583 0.098989 0.296409 0.071 Uiso 0.67(4) 1 calc R U P C 1
C20 C 0.6475(15) 0.2026(13) 0.4413(6) 0.056(3) Uani 0.67(4) 1 d D U P C 1
H20A H 0.666268 0.274656 0.466925 0.067 Uiso 0.67(4) 1 calc R U P C 1
H20B H 0.720480 0.162516 0.446188 0.067 Uiso 0.67(4) 1 calc R U P C 1
C21 C 0.3886(14) 0.2181(14) 0.3864(11) 0.064(3) Uani 0.67(4) 1 d D U P C 1
H21 H 0.315194 0.259094 0.381484 0.076 Uiso 0.67(4) 1 calc R U P C 1
C22 C 0.3651(15) 0.1053(18) 0.3460(8) 0.068(3) Uani 0.67(4) 1 d D U P C 1
H22A H 0.286943 0.068911 0.354154 0.082 Uiso 0.67(4) 1 calc R U P C 1
H22B H 0.353748 0.110947 0.305155 0.082 Uiso 0.67(4) 1 calc R U P C 1
C23 C 0.4744(17) 0.0390(12) 0.3541(8) 0.067(3) Uani 0.67(4) 1 d D U P C 1
H23 H 0.455366 -0.033983 0.328519 0.080 Uiso 0.67(4) 1 calc R U P C 1
C24 C 0.5006(18) 0.0326(12) 0.4178(8) 0.069(3) Uani 0.67(4) 1 d D U P C 1
H24A H 0.573842 -0.007518 0.422047 0.082 Uiso 0.67(4) 1 calc R U P C 1
H24B H 0.427299 -0.005908 0.428944 0.082 Uiso 0.67(4) 1 calc R U P C 1
C25 C 0.5267(16) 0.1445(14) 0.4586(6) 0.063(3) Uani 0.67(4) 1 d D U P C 1
H25 H 0.541002 0.139245 0.499846 0.076 Uiso 0.67(4) 1 calc R U P C 1
C26 C 0.416(2) 0.2123(12) 0.4508(9) 0.065(3) Uani 0.67(4) 1 d D U P C 1
H26A H 0.339533 0.180308 0.463286 0.077 Uiso 0.67(4) 1 calc R U P C 1
H26B H 0.436474 0.284821 0.475549 0.077 Uiso 0.67(4) 1 calc R U P C 1
N4 N 0.4964(7) 0.0874(5) 0.1722(3) 0.055(2) Uani 1 1 d . . . . .
N6 N 0.6172(6) 0.4166(5) 0.2544(3) 0.0394(15) Uani 1 1 d D U . . .
C43 C 0.6356(8) 0.5343(6) 0.2822(4) 0.0488(17) Uani 1 1 d D U . . .
C44 C 0.700(3) 0.5508(16) 0.3449(8) 0.063(3) Uani 0.365(16) 1 d D U P D 1
H44A H 0.778626 0.516250 0.343795 0.076 Uiso 0.365(16) 1 calc R U P D 1
H44B H 0.644216 0.516135 0.367499 0.076 Uiso 0.365(16) 1 calc R U P D 1
C45 C 0.723(3) 0.5856(15) 0.2464(11) 0.065(3) Uani 0.365(16) 1 d D U P D 1
H45A H 0.680927 0.578123 0.206895 0.078 Uiso 0.365(16) 1 calc R U P D 1
H45B H 0.799987 0.548236 0.242921 0.078 Uiso 0.365(16) 1 calc R U P D 1
C46 C 0.5145(17) 0.5935(15) 0.2854(13) 0.061(3) Uani 0.365(16) 1 d D U P D 1
H46A H 0.457575 0.563612 0.309362 0.073 Uiso 0.365(16) 1 calc R U P D 1
H46B H 0.470190 0.582884 0.246000 0.073 Uiso 0.365(16) 1 calc R U P D 1
C47 C 0.732(3) 0.6756(17) 0.3775(10) 0.066(3) Uani 0.365(16) 1 d D U P D 1
H47 H 0.772424 0.686153 0.418100 0.080 Uiso 0.365(16) 1 calc R U P D 1
C48 C 0.821(2) 0.716(2) 0.3373(16) 0.070(3) Uani 0.365(16) 1 d D U P D 1
H48A H 0.851554 0.791287 0.355059 0.084 Uiso 0.365(16) 1 calc R U P D 1
H48B H 0.894652 0.675048 0.335282 0.084 Uiso 0.365(16) 1 calc R U P D 1
C49 C 0.761(3) 0.7079(16) 0.2759(13) 0.068(3) Uani 0.365(16) 1 d D U P D 1
H49 H 0.821489 0.739643 0.253349 0.082 Uiso 0.365(16) 1 calc R U P D 1
C50 C 0.642(3) 0.7608(19) 0.2767(12) 0.069(3) Uani 0.365(16) 1 d D U P D 1
H50A H 0.602055 0.749950 0.236468 0.083 Uiso 0.365(16) 1 calc R U P D 1
H50B H 0.662234 0.838001 0.292816 0.083 Uiso 0.365(16) 1 calc R U P D 1
C51 C 0.550(2) 0.7170(17) 0.3129(12) 0.065(3) Uani 0.365(16) 1 d D U P D 1
H51 H 0.472388 0.754951 0.313483 0.078 Uiso 0.365(16) 1 calc R U P D 1
C52 C 0.609(3) 0.725(2) 0.3750(10) 0.067(3) Uani 0.365(16) 1 d D U P D 1
H52A H 0.623503 0.801161 0.395687 0.081 Uiso 0.365(16) 1 calc R U P D 1
H52B H 0.548511 0.690044 0.395507 0.081 Uiso 0.365(16) 1 calc R U P D 1
C1 C 0.9545(9) 0.3753(7) 0.3172(4) 0.053(2) Uani 1 1 d . . . . .
C2 C 0.9453(8) 0.3622(7) 0.3755(4) 0.050(2) Uani 1 1 d . . . . .
C3 C 1.0615(8) 0.4067(6) 0.4124(4) 0.048(2) Uani 1 1 d . . . . .
C4 C 1.1105(10) 0.4181(8) 0.4712(4) 0.063(3) Uani 1 1 d . . . . .
H4 H 1.060654 0.392935 0.497139 0.076 Uiso 1 1 calc R U . . .
C5 C 1.2325(11) 0.4666(8) 0.4909(4) 0.071(3) Uani 1 1 d . . . . .
H5 H 1.264429 0.474654 0.530229 0.085 Uiso 1 1 calc R U . . .
C6 C 1.3090(10) 0.5038(8) 0.4527(5) 0.069(3) Uani 1 1 d . . . . .
H6 H 1.390917 0.536826 0.467197 0.083 Uiso 1 1 calc R U . . .
C7 C 1.2675(9) 0.4935(7) 0.3950(4) 0.060(2) Uani 1 1 d . . . . .
H7 H 1.319988 0.516801 0.369471 0.072 Uiso 1 1 calc R U . . .
C8 C 1.1421(9) 0.4460(7) 0.3752(4) 0.052(2) Uani 1 1 d . . . . .
C9 C 1.1296(9) 0.4515(7) 0.2685(4) 0.059(2) Uani 1 1 d . . . . .
H9A H 1.080440 0.409216 0.232353 0.071 Uiso 1 1 calc R U . . .
H9B H 1.217294 0.433769 0.267816 0.071 Uiso 1 1 calc R U . . .
C10 C 1.1259(9) 0.5708(7) 0.2709(4) 0.059(2) Uani 1 1 d D . . . .
H10A H 1.037327 0.586040 0.267120 0.071 Uiso 1 1 calc R U . . .
H10B H 1.165506 0.612171 0.309365 0.071 Uiso 1 1 calc R U . . .
C16 C 0.8338(9) 0.3096(6) 0.3922(4) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.832156 0.307900 0.431671 0.057 Uiso 1 1 calc R U . . .
C27 C 0.5649(9) 0.1833(7) 0.2037(4) 0.059(2) Uani 1 1 d . . . . .
C28 C 0.4798(8) 0.2608(7) 0.1965(4) 0.052(2) Uani 1 1 d . . . . .
C29 C 0.3659(9) 0.2112(7) 0.1597(4) 0.055(2) Uani 1 1 d . . . . .
C30 C 0.2550(10) 0.2461(9) 0.1366(4) 0.073(3) Uani 1 1 d . . . . .
H30 H 0.243254 0.319329 0.145544 0.087 Uiso 1 1 calc R U . . .
C31 C 0.1620(10) 0.1713(11) 0.1002(5) 0.087(4) Uani 1 1 d . . . . .
H31 H 0.088129 0.194507 0.084530 0.105 Uiso 1 1 calc R U . . .
C32 C 0.1790(12) 0.0617(11) 0.0872(5) 0.090(4) Uani 1 1 d . . . . .
H32 H 0.116068 0.012132 0.062977 0.108 Uiso 1 1 calc R U . . .
C33 C 0.2857(10) 0.0267(9) 0.1094(5) 0.070(3) Uani 1 1 d . . . . .
H33 H 0.295206 -0.046926 0.101059 0.084 Uiso 1 1 calc R U . . .
C34 C 0.3807(9) 0.0997(7) 0.1446(4) 0.056(2) Uani 1 1 d . . . . .
C35 C 0.5494(11) -0.0162(7) 0.1650(5) 0.071(3) Uani 1 1 d D U . . .
H35A H 0.481613 -0.072359 0.164734 0.085 Uiso 0.621(12) 1 calc R U P E 1
H35B H 0.612436 -0.013267 0.198333 0.085 Uiso 0.621(12) 1 calc R U P E 1
H35C H 0.484132 -0.070509 0.169805 0.085 Uiso 0.379(12) 1 calc R U P E 2
H35D H 0.619619 -0.010337 0.195694 0.085 Uiso 0.379(12) 1 calc R U P E 2
N5 N 0.6614(18) -0.1490(11) 0.0996(9) 0.100(3) Uani 0.621(12) 1 d D U P E 1
C36 C 0.611(3) -0.0449(16) 0.1086(9) 0.088(3) Uani 0.621(12) 1 d D U P E 1
H36A H 0.548559 -0.045473 0.075446 0.105 Uiso 0.621(12) 1 calc R U P E 1
H36B H 0.680230 0.010456 0.109436 0.105 Uiso 0.621(12) 1 calc R U P E 1
C37 C 0.735(2) -0.1684(16) 0.0497(10) 0.119(4) Uani 0.621(12) 1 d D U P E 1
H37A H 0.797013 -0.106540 0.053188 0.143 Uiso 0.621(12) 1 calc R U P E 1
H37B H 0.678156 -0.176438 0.013604 0.143 Uiso 0.621(12) 1 calc R U P E 1
C38 C 0.804(2) -0.2705(15) 0.0461(12) 0.127(4) Uani 0.621(12) 1 d D U P E 1
H38A H 0.864471 -0.276100 0.016723 0.152 Uiso 0.621(12) 1 calc R U P E 1
H38B H 0.850610 -0.269756 0.084081 0.152 Uiso 0.621(12) 1 calc R U P E 1
C39 C 0.702(2) -0.3615(16) 0.0290(11) 0.127(4) Uani 0.621(12) 1 d D U P E 1
H39A H 0.655189 -0.361685 -0.008838 0.152 Uiso 0.621(12) 1 calc R U P E 1
H39B H 0.737072 -0.430170 0.025913 0.152 Uiso 0.621(12) 1 calc R U P E 1
C40 C 0.617(2) -0.3436(14) 0.0761(11) 0.123(4) Uani 0.621(12) 1 d D U P E 1
H40A H 0.663651 -0.344885 0.113468 0.148 Uiso 0.621(12) 1 calc R U P E 1
H40B H 0.546617 -0.400987 0.067293 0.148 Uiso 0.621(12) 1 calc R U P E 1
C41 C 0.564(2) -0.2351(13) 0.0807(11) 0.113(4) Uani 0.621(12) 1 d D U P E 1
H41A H 0.521923 -0.232386 0.042469 0.136 Uiso 0.621(12) 1 calc R U P E 1
H41B H 0.500192 -0.227437 0.108565 0.136 Uiso 0.621(12) 1 calc R U P E 1
C42 C 0.5098(8) 0.3759(6) 0.2229(4) 0.048(2) Uani 1 1 d . . . . .
H42 H 0.449037 0.422395 0.216805 0.058 Uiso 1 1 calc R U . . .
C57 C 0.8404(10) 0.3184(7) 0.1637(3) 0.066(2) Uani 1 1 d D U . . .
H57A H 0.876916 0.393088 0.177834 0.079 Uiso 0.63(3) 1 calc R U P F 1
H57B H 0.913730 0.276981 0.159634 0.079 Uiso 0.63(3) 1 calc R U P F 1
H57C H 0.883556 0.391107 0.177109 0.079 Uiso 0.37(3) 1 calc R U P F 2
H57D H 0.908037 0.271519 0.155820 0.079 Uiso 0.37(3) 1 calc R U P F 2
Si1 Si 0.7866(13) 0.3132(10) 0.0880(4) 0.074(2) Uani 0.63(3) 1 d D U P F 1
C58 C 0.780(3) 0.1738(13) 0.0442(8) 0.094(5) Uani 0.63(3) 1 d D U P F 1
H58A H 0.859031 0.145001 0.051945 0.141 Uiso 0.63(3) 1 calc R U P F 1
H58B H 0.765042 0.172690 0.002897 0.141 Uiso 0.63(3) 1 calc R U P F 1
H58C H 0.710937 0.130442 0.054731 0.141 Uiso 0.63(3) 1 calc R U P F 1
C59 C 0.6266(18) 0.361(2) 0.0816(10) 0.093(5) Uani 0.63(3) 1 d D U P F 1
H59A H 0.562379 0.302675 0.080277 0.140 Uiso 0.63(3) 1 calc R U P F 1
H59B H 0.614185 0.386441 0.046057 0.140 Uiso 0.63(3) 1 calc R U P F 1
H59C H 0.619824 0.419191 0.115185 0.140 Uiso 0.63(3) 1 calc R U P F 1
C60 C 0.887(2) 0.3981(18) 0.0516(8) 0.090(5) Uani 0.63(3) 1 d D U P F 1
H60A H 0.896546 0.471592 0.074504 0.135 Uiso 0.63(3) 1 calc R U P F 1
H60B H 0.846425 0.394921 0.012703 0.135 Uiso 0.63(3) 1 calc R U P F 1
H60C H 0.969319 0.371788 0.048818 0.135 Uiso 0.63(3) 1 calc R U P F 1
C66 C -0.145(8) 0.166(5) 0.570(3) 0.270(19) Uani 0.5 1 d D U P G -1
H66A H -0.103471 0.227051 0.558895 0.405 Uiso 0.5 1 calc R U P G -1
H66B H -0.107789 0.161551 0.607980 0.405 Uiso 0.5 1 calc R U P G -1
H66C H -0.234621 0.174052 0.570828 0.405 Uiso 0.5 1 calc R U P G -1
C65 C -0.128(4) 0.062(5) 0.524(2) 0.269(16) Uani 0.5 1 d D U P G -1
H65A H -0.197249 0.006766 0.523753 0.322 Uiso 0.5 1 calc R U P G -1
H65B H -0.132885 0.076213 0.484722 0.322 Uiso 0.5 1 calc R U P G -1
C64 C 0.000(4) 0.020(5) 0.5376(16) 0.267(16) Uani 0.5 1 d D U P G -1
H64A H 0.069208 0.074848 0.537695 0.321 Uiso 0.5 1 calc R U P G -1
H64B H 0.004921 0.005571 0.576785 0.321 Uiso 0.5 1 calc R U P G -1
C63 C 0.018(5) -0.084(4) 0.492(2) 0.262(16) Uani 0.5 1 d D U P G -1
H63A H -0.064464 -0.121426 0.474680 0.314 Uiso 0.5 1 calc R U P G -1
H63B H 0.063439 -0.131944 0.511936 0.314 Uiso 0.5 1 calc R U P G -1
C62 C 0.095(5) -0.057(4) 0.444(2) 0.263(16) Uani 0.5 1 d D U P G -1
H62A H 0.165062 -0.002043 0.461332 0.316 Uiso 0.5 1 calc R U P G -1
H62B H 0.040265 -0.029097 0.416435 0.316 Uiso 0.5 1 calc R U P G -1
C61 C 0.149(8) -0.159(6) 0.410(3) 0.259(19) Uani 0.5 1 d D U P G -1
H61A H 0.125698 -0.169416 0.368162 0.389 Uiso 0.5 1 d R U P G -1
H61B H 0.113858 -0.221086 0.422452 0.389 Uiso 0.5 1 d R U P G -1
H61C H 0.240218 -0.151316 0.418162 0.389 Uiso 0.5 1 d R U P G -1
Si1A Si 0.764(2) 0.3157(17) 0.0910(6) 0.074(3) Uani 0.37(3) 1 d D U P F 2
C58A C 0.636(3) 0.407(3) 0.0945(15) 0.093(8) Uani 0.37(3) 1 d D U P F 2
H58D H 0.569614 0.381444 0.114926 0.139 Uiso 0.37(3) 1 calc R U P F 2
H58E H 0.602098 0.407079 0.055078 0.139 Uiso 0.37(3) 1 calc R U P F 2
H58F H 0.670779 0.478443 0.115225 0.139 Uiso 0.37(3) 1 calc R U P F 2
C59A C 0.879(4) 0.354(3) 0.0428(11) 0.094(7) Uani 0.37(3) 1 d D U P F 2
H59D H 0.837432 0.344352 0.003497 0.142 Uiso 0.37(3) 1 calc R U P F 2
H59E H 0.948342 0.308764 0.041805 0.142 Uiso 0.37(3) 1 calc R U P F 2
H59F H 0.912823 0.428226 0.057927 0.142 Uiso 0.37(3) 1 calc R U P F 2
C60A C 0.690(4) 0.181(2) 0.0512(11) 0.087(6) Uani 0.37(3) 1 d D U P F 2
H60D H 0.745626 0.127265 0.057985 0.130 Uiso 0.37(3) 1 calc R U P F 2
H60E H 0.677505 0.177300 0.009615 0.130 Uiso 0.37(3) 1 calc R U P F 2
H60F H 0.609429 0.166263 0.065197 0.130 Uiso 0.37(3) 1 calc R U P F 2
N5A N 0.687(3) -0.1299(18) 0.1066(15) 0.104(3) Uani 0.379(12) 1 d D U P E 2
C36A C 0.597(4) -0.053(3) 0.1054(13) 0.090(4) Uani 0.379(12) 1 d D U P E 2
H36C H 0.525112 -0.084565 0.076040 0.107 Uiso 0.379(12) 1 calc R U P E 2
H36D H 0.636850 0.009466 0.094001 0.107 Uiso 0.379(12) 1 calc R U P E 2
C37A C 0.788(3) -0.125(2) 0.0723(18) 0.116(4) Uani 0.379(12) 1 d D U P E 2
H37C H 0.842949 -0.059314 0.091541 0.140 Uiso 0.379(12) 1 calc R U P E 2
H37D H 0.751581 -0.114027 0.034812 0.140 Uiso 0.379(12) 1 calc R U P E 2
C38A C 0.874(3) -0.212(2) 0.0580(18) 0.123(4) Uani 0.379(12) 1 d D U P E 2
H38C H 0.940779 -0.204448 0.090647 0.148 Uiso 0.379(12) 1 calc R U P E 2
H38D H 0.915237 -0.205965 0.023199 0.148 Uiso 0.379(12) 1 calc R U P E 2
C39A C 0.800(4) -0.323(2) 0.0467(17) 0.124(4) Uani 0.379(12) 1 d D U P E 2
H39C H 0.733056 -0.334203 0.013741 0.148 Uiso 0.379(12) 1 calc R U P E 2
H39D H 0.854674 -0.380679 0.039902 0.148 Uiso 0.379(12) 1 calc R U P E 2
C40A C 0.745(4) -0.310(2) 0.1049(15) 0.124(4) Uani 0.379(12) 1 d D U P E 2
H40C H 0.812288 -0.281284 0.137208 0.149 Uiso 0.379(12) 1 calc R U P E 2
H40D H 0.709534 -0.380181 0.109125 0.149 Uiso 0.379(12) 1 calc R U P E 2
C41A C 0.643(3) -0.234(2) 0.1062(17) 0.115(4) Uani 0.379(12) 1 d D U P E 2
H41C H 0.580057 -0.262119 0.071951 0.138 Uiso 0.379(12) 1 calc R U P E 2
H41D H 0.599143 -0.233345 0.141196 0.138 Uiso 0.379(12) 1 calc R U P E 2
C11A C 1.136(3) 0.5548(19) 0.1651(6) 0.075(4) Uani 0.53(4) 1 d D U P B 2
H11C H 1.050611 0.576076 0.158756 0.090 Uiso 0.53(4) 1 calc R U P B 2
H11D H 1.128309 0.477004 0.160570 0.090 Uiso 0.53(4) 1 calc R U P B 2
C12A C 1.214(3) 0.582(2) 0.1180(8) 0.080(4) Uani 0.53(4) 1 d D U P B 2
H12C H 1.296610 0.554833 0.121454 0.096 Uiso 0.53(4) 1 calc R U P B 2
H12D H 1.170154 0.547084 0.079124 0.096 Uiso 0.53(4) 1 calc R U P B 2
C13A C 1.232(3) 0.703(2) 0.1242(10) 0.079(4) Uani 0.53(4) 1 d D U P B 2
H13C H 1.287561 0.720345 0.096151 0.094 Uiso 0.53(4) 1 calc R U P B 2
H13D H 1.149915 0.730180 0.116669 0.094 Uiso 0.53(4) 1 calc R U P B 2
C14A C 1.290(3) 0.754(2) 0.1867(10) 0.078(4) Uani 0.53(4) 1 d D U P B 2
H14C H 1.300728 0.831931 0.192662 0.094 Uiso 0.53(4) 1 calc R U P B 2
H14D H 1.374517 0.729833 0.192780 0.094 Uiso 0.53(4) 1 calc R U P B 2
C15A C 1.208(3) 0.7237(11) 0.2315(11) 0.075(3) Uani 0.53(4) 1 d D U P B 2
H15C H 1.247576 0.758435 0.271053 0.090 Uiso 0.53(4) 1 calc R U P B 2
H15D H 1.124988 0.750220 0.226348 0.090 Uiso 0.53(4) 1 calc R U P B 2
C17A C 0.6215(19) 0.2101(18) 0.3756(11) 0.053(2) Uani 0.33(4) 1 d D U P C 2
C18A C 0.503(2) 0.255(3) 0.3525(17) 0.057(3) Uani 0.33(4) 1 d D U P C 2
H18C H 0.502768 0.249416 0.310380 0.069 Uiso 0.33(4) 1 calc R U P C 2
H18D H 0.505263 0.331424 0.371999 0.069 Uiso 0.33(4) 1 calc R U P C 2
C19A C 0.617(3) 0.0883(18) 0.3479(16) 0.059(3) Uani 0.33(4) 1 d D U P C 2
H19C H 0.693577 0.060725 0.362709 0.071 Uiso 0.33(4) 1 calc R U P C 2
H19D H 0.614919 0.075928 0.305289 0.071 Uiso 0.33(4) 1 calc R U P C 2
C20A C 0.625(3) 0.225(3) 0.4423(10) 0.056(3) Uani 0.33(4) 1 d D U P C 2
H20C H 0.632456 0.301043 0.461422 0.068 Uiso 0.33(4) 1 calc R U P C 2
H20D H 0.699693 0.194367 0.456973 0.068 Uiso 0.33(4) 1 calc R U P C 2
C21A C 0.380(2) 0.192(3) 0.365(2) 0.064(3) Uani 0.33(4) 1 d D U P C 2
H21A H 0.302945 0.218333 0.348545 0.076 Uiso 0.33(4) 1 calc R U P C 2
C22A C 0.383(3) 0.072(3) 0.3364(14) 0.066(3) Uani 0.33(4) 1 d D U P C 2
H22C H 0.305074 0.031550 0.341562 0.080 Uiso 0.33(4) 1 calc R U P C 2
H22D H 0.388468 0.062202 0.294293 0.080 Uiso 0.33(4) 1 calc R U P C 2
C23A C 0.497(3) 0.0285(19) 0.3639(14) 0.066(3) Uani 0.33(4) 1 d D U P C 2
H23A H 0.494599 -0.049274 0.346517 0.079 Uiso 0.33(4) 1 calc R U P C 2
C24A C 0.500(3) 0.048(2) 0.4303(14) 0.067(3) Uani 0.33(4) 1 d D U P C 2
H24C H 0.425923 0.008611 0.440066 0.080 Uiso 0.33(4) 1 calc R U P C 2
H24D H 0.576146 0.021046 0.446124 0.080 Uiso 0.33(4) 1 calc R U P C 2
C25A C 0.502(3) 0.167(3) 0.4581(11) 0.063(3) Uani 0.33(4) 1 d D U P C 2
H25A H 0.502208 0.179258 0.501060 0.075 Uiso 0.33(4) 1 calc R U P C 2
C26A C 0.386(3) 0.211(2) 0.432(2) 0.065(3) Uani 0.33(4) 1 d D U P C 2
H26C H 0.308125 0.176789 0.441654 0.078 Uiso 0.33(4) 1 calc R U P C 2
H26D H 0.389211 0.288308 0.448652 0.078 Uiso 0.33(4) 1 calc R U P C 2
C44A C 0.6356(18) 0.5443(10) 0.3483(5) 0.061(3) Uani 0.635(16) 1 d D U P D 2
H44C H 0.697868 0.500316 0.361440 0.073 Uiso 0.635(16) 1 calc R U P D 2
H44D H 0.551944 0.517994 0.356444 0.073 Uiso 0.635(16) 1 calc R U P D 2
C45A C 0.7627(13) 0.5785(10) 0.2689(8) 0.062(3) Uani 0.635(16) 1 d D U P D 2
H45C H 0.761335 0.570465 0.226552 0.074 Uiso 0.635(16) 1 calc R U P D 2
H45D H 0.828676 0.536987 0.281344 0.074 Uiso 0.635(16) 1 calc R U P D 2
C46A C 0.5313(13) 0.6015(10) 0.2627(7) 0.058(3) Uani 0.635(16) 1 d D U P D 2
H46C H 0.448667 0.574606 0.271772 0.070 Uiso 0.635(16) 1 calc R U P D 2
H46D H 0.526784 0.594607 0.220381 0.070 Uiso 0.635(16) 1 calc R U P D 2
C47A C 0.670(2) 0.6672(11) 0.3832(6) 0.068(3) Uani 0.635(16) 1 d D U P D 2
H47A H 0.673657 0.675303 0.426038 0.082 Uiso 0.635(16) 1 calc R U P D 2
C48A C 0.7992(17) 0.7022(14) 0.3651(9) 0.072(3) Uani 0.635(16) 1 d D U P D 2
H48C H 0.828283 0.774915 0.388072 0.086 Uiso 0.635(16) 1 calc R U P D 2
H48D H 0.860833 0.654635 0.374803 0.086 Uiso 0.635(16) 1 calc R U P D 2
C49A C 0.7963(16) 0.7006(12) 0.3010(9) 0.070(3) Uani 0.635(16) 1 d D U P D 2
H49A H 0.879536 0.728476 0.291916 0.085 Uiso 0.635(16) 1 calc R U P D 2
C50A C 0.6943(17) 0.7614(12) 0.2826(8) 0.070(3) Uani 0.635(16) 1 d D U P D 2
H50C H 0.691782 0.755244 0.240318 0.084 Uiso 0.635(16) 1 calc R U P D 2
H50D H 0.714353 0.837251 0.302289 0.084 Uiso 0.635(16) 1 calc R U P D 2
C51A C 0.5643(15) 0.7231(11) 0.2961(7) 0.064(3) Uani 0.635(16) 1 d D U P D 2
H51A H 0.499704 0.767110 0.283790 0.076 Uiso 0.635(16) 1 calc R U P D 2
C52A C 0.5639(17) 0.7251(13) 0.3606(7) 0.068(3) Uani 0.635(16) 1 d D U P D 2
H52C H 0.482230 0.691251 0.366752 0.082 Uiso 0.635(16) 1 calc R U P D 2
H52D H 0.572886 0.799649 0.383201 0.082 Uiso 0.635(16) 1 calc R U P D 2
C53A C 0.985(2) 0.0957(15) 0.2810(10) 0.094(3) Uani 0.525(12) 1 d D U P A 2
H53C H 1.066589 0.129852 0.275574 0.113 Uiso 0.525(12) 1 calc R U P A 2
H53D H 0.971585 0.115656 0.322476 0.113 Uiso 0.525(12) 1 calc R U P A 2
C54A C 0.977(3) -0.0213(15) 0.2594(10) 0.102(4) Uani 0.525(12) 1 d D U P A 2
H54C H 1.050682 -0.051042 0.274747 0.123 Uiso 0.525(12) 1 calc R U P A 2
H54D H 0.899214 -0.057039 0.268725 0.123 Uiso 0.525(12) 1 calc R U P A 2
C55A C 0.975(3) -0.0273(18) 0.1987(10) 0.105(4) Uani 0.525(12) 1 d D U P A 2
H55C H 0.925282 -0.093384 0.175945 0.126 Uiso 0.525(12) 1 calc R U P A 2
H55D H 1.060779 -0.026188 0.187356 0.126 Uiso 0.525(12) 1 calc R U P A 2
C56A C 0.916(3) 0.0663(18) 0.1883(8) 0.098(4) Uani 0.525(12) 1 d D U P A 2
H56C H 0.975702 0.111758 0.173055 0.118 Uiso 0.525(12) 1 calc R U P A 2
H56D H 0.841124 0.043453 0.159310 0.118 Uiso 0.525(12) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.366(6) . ?
Yb1 N3 2.546(6) . ?
Yb1 N6 2.418(6) . ?
Yb1 C1 2.453(10) . ?
Yb1 C27 2.412(10) . ?
Yb1 C57 2.368(8) . ?
O1 C53 1.430(15) . ?
O1 C56 1.470(15) . ?
O1 C53A 1.488(15) . ?
O1 C56A 1.444(15) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.420(16) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.421(16) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.424(15) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
N1 C1 1.384(11) . ?
N1 C8 1.379(11) . ?
N1 C9 1.453(10) . ?
N2 C11 1.460(14) . ?
N2 C15 1.469(14) . ?
N2 C10 1.456(9) . ?
N2 C11A 1.454(13) . ?
N2 C15A 1.460(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.520(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.510(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.505(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.522(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N3 C17 1.503(12) . ?
N3 C16 1.299(10) . ?
N3 C17A 1.509(16) . ?
C17 C18 1.516(14) . ?
C17 C19 1.530(13) . ?
C17 C20 1.527(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C21 1.564(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C23 1.546(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C25 1.555(14) . ?
C21 H21 0.9800 . ?
C21 C22 1.519(16) . ?
C21 C26 1.525(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.507(16) . ?
C23 H23 0.9800 . ?
C23 C24 1.511(16) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.514(15) . ?
C25 H25 0.9800 . ?
C25 C26 1.532(16) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N4 C27 1.384(11) . ?
N4 C34 1.366(11) . ?
N4 C35 1.456(11) . ?
N6 C43 1.483(9) . ?
N6 C42 1.296(10) . ?
C43 C44 1.522(17) . ?
C43 C45 1.509(17) . ?
C43 C46 1.532(16) . ?
C43 C44A 1.521(14) . ?
C43 C45A 1.499(14) . ?
C43 C46A 1.544(13) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C47 1.594(19) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C49 1.559(19) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C51 1.561(18) . ?
C47 H47 0.9800 . ?
C47 C48 1.53(2) . ?
C47 C52 1.49(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.49(2) . ?
C49 H49 0.9800 . ?
C49 C50 1.47(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.50(2) . ?
C51 H51 0.9800 . ?
C51 C52 1.50(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C1 C2 1.420(11) . ?
C2 C3 1.431(12) . ?
C2 C16 1.436(11) . ?
C3 C4 1.395(12) . ?
C3 C8 1.413(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.352(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.403(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.513(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C16 H16 0.9300 . ?
C27 C28 1.414(12) . ?
C28 C29 1.424(12) . ?
C28 C42 1.454(11) . ?
C29 C30 1.391(13) . ?
C29 C34 1.410(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(14) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(16) . ?
C32 H32 0.9300 . ?
C32 C33 1.347(15) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C35 H35D 0.9700 . ?
C35 C36 1.505(15) . ?
C35 C36A 1.508(19) . ?
N5 C36 1.446(14) . ?
N5 C37 1.441(15) . ?
N5 C41 1.408(15) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.535(16) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.482(17) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.471(16) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.517(16) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C57 H57D 0.9700 . ?
C57 Si1 1.794(11) . ?
C57 Si1A 1.807(13) . ?
Si1 C58 1.831(12) . ?
Si1 C59 1.845(13) . ?
Si1 C60 1.847(12) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C65 1.538(8) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C64 1.533(8) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C63 1.533(8) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C62 1.537(8) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C61 1.537(8) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9599 . ?
Si1A C58A 1.839(14) . ?
Si1A C59A 1.842(14) . ?
Si1A C60A 1.835(14) . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
N5A C36A 1.424(16) . ?
N5A C37A 1.396(15) . ?
N5A C41A 1.375(16) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C37A C38A 1.492(17) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C38A C39A 1.514(18) . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C39A C40A 1.503(18) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.509(18) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.515(14) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.513(14) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.510(14) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.514(14) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C17A C18A 1.521(18) . ?
C17A C19A 1.535(18) . ?
C17A C20A 1.526(18) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C18A C21A 1.565(19) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C23A 1.549(18) . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C20A C25A 1.561(18) . ?
C21A H21A 0.9800 . ?
C21A C22A 1.52(2) . ?
C21A C26A 1.52(2) . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
C22A C23A 1.51(2) . ?
C23A H23A 0.9800 . ?
C23A C24A 1.51(2) . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C24A C25A 1.507(19) . ?
C25A H25A 0.9800 . ?
C25A C26A 1.53(2) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C44A H44C 0.9700 . ?
C44A H44D 0.9700 . ?
C44A C47A 1.590(16) . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C45A C49A 1.564(16) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C46A C51A 1.566(14) . ?
C47A H47A 0.9800 . ?
C47A C48A 1.53(2) . ?
C47A C52A 1.509(19) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C48A C49A 1.49(2) . ?
C49A H49A 0.9800 . ?
C49A C50A 1.464(19) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C50A C51A 1.504(17) . ?
C51A H51A 0.9800 . ?
C51A C52A 1.502(17) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C53A C54A 1.454(15) . ?
C54A H54C 0.9700 . ?
C54A H54D 0.9700 . ?
C54A C55A 1.402(16) . ?
C55A H55C 0.9700 . ?
C55A H55D 0.9700 . ?
C55A C56A 1.446(15) . ?
C56A H56C 0.9700 . ?
C56A H56D 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
O1 Yb1 N3 85.9(2) . . ?
O1 Yb1 N6 169.5(2) . . ?
O1 Yb1 C1 84.8(3) . . ?
O1 Yb1 C27 95.4(3) . . ?
O1 Yb1 C57 92.8(3) . . ?
N6 Yb1 N3 92.1(2) . . ?
N6 Yb1 C1 104.3(3) . . ?
C1 Yb1 N3 71.6(3) . . ?
C27 Yb1 N3 96.5(3) . . ?
C27 Yb1 N6 74.6(3) . . ?
C27 Yb1 C1 168.0(3) . . ?
C57 Yb1 N3 167.0(3) . . ?
C57 Yb1 N6 91.5(3) . . ?
C57 Yb1 C1 95.5(3) . . ?
C57 Yb1 C27 96.5(3) . . ?
C53 O1 Yb1 127.5(9) . . ?
C53 O1 C56 101.7(12) . . ?
C56 O1 Yb1 121.0(9) . . ?
C53A O1 Yb1 134.3(9) . . ?
C56A O1 Yb1 122.8(8) . . ?
C56A O1 C53A 94.8(13) . . ?
O1 C53 H53A 109.1 . . ?
O1 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 O1 112.5(15) . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C53 C54 H54A 110.5 . . ?
C53 C54 H54B 110.5 . . ?
C53 C54 C55 106.1(16) . . ?
H54A C54 H54B 108.7 . . ?
C55 C54 H54A 110.5 . . ?
C55 C54 H54B 110.5 . . ?
C54 C55 H55A 110.3 . . ?
C54 C55 H55B 110.3 . . ?
C54 C55 C56 107.1(16) . . ?
H55A C55 H55B 108.6 . . ?
C56 C55 H55A 110.3 . . ?
C56 C55 H55B 110.3 . . ?
O1 C56 H56A 109.8 . . ?
O1 C56 H56B 109.8 . . ?
C55 C56 O1 109.3(14) . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
C1 N1 C9 123.7(8) . . ?
C8 N1 C1 112.0(7) . . ?
C8 N1 C9 124.3(8) . . ?
C11 N2 C15 107.4(16) . . ?
C10 N2 C11 108.3(11) . . ?
C10 N2 C15 104.2(12) . . ?
C10 N2 C15A 115.9(11) . . ?
C11A N2 C10 114.5(10) . . ?
C11A N2 C15A 109.0(13) . . ?
N2 C11 H11A 109.7 . . ?
N2 C11 H11B 109.7 . . ?
N2 C11 C12 109.8(15) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.1(15) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C12 113.0(15) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C13 C14 C15 111.8(16) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
N2 C15 C14 111.4(16) . . ?
N2 C15 H15A 109.4 . . ?
N2 C15 H15B 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 N3 Yb1 129.6(7) . . ?
C16 N3 Yb1 111.4(5) . . ?
C16 N3 C17 119.0(8) . . ?
C16 N3 C17A 120.5(11) . . ?
C17A N3 Yb1 128.1(11) . . ?
N3 C17 C18 106.7(9) . . ?
N3 C17 C19 107.0(9) . . ?
N3 C17 C20 114.6(10) . . ?
C18 C17 C19 110.2(11) . . ?
C18 C17 C20 109.7(10) . . ?
C20 C17 C19 108.6(10) . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C17 C18 C21 109.9(9) . . ?
H18A C18 H18B 108.2 . . ?
C21 C18 H18A 109.7 . . ?
C21 C18 H18B 109.7 . . ?
C17 C19 H19A 109.7 . . ?
C17 C19 H19B 109.7 . . ?
C17 C19 C23 109.7(10) . . ?
H19A C19 H19B 108.2 . . ?
C23 C19 H19A 109.7 . . ?
C23 C19 H19B 109.7 . . ?
C17 C20 H20A 109.7 . . ?
C17 C20 H20B 109.7 . . ?
C17 C20 C25 109.7(10) . . ?
H20A C20 H20B 108.2 . . ?
C25 C20 H20A 109.7 . . ?
C25 C20 H20B 109.7 . . ?
C18 C21 H21 110.5 . . ?
C22 C21 C18 107.3(11) . . ?
C22 C21 H21 110.5 . . ?
C22 C21 C26 110.7(11) . . ?
C26 C21 C18 107.1(11) . . ?
C26 C21 H21 110.5 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 111.7(11) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C19 C23 H23 109.9 . . ?
C22 C23 C19 108.1(11) . . ?
C22 C23 H23 109.9 . . ?
C22 C23 C24 111.4(12) . . ?
C24 C23 C19 107.5(12) . . ?
C24 C23 H23 109.9 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C23 C24 C25 111.0(11) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C20 C25 H25 110.2 . . ?
C24 C25 C20 108.2(11) . . ?
C24 C25 H25 110.2 . . ?
C24 C25 C26 110.8(12) . . ?
C26 C25 C20 107.3(10) . . ?
C26 C25 H25 110.2 . . ?
C21 C26 C25 111.0(10) . . ?
C21 C26 H26A 109.4 . . ?
C21 C26 H26B 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C27 N4 C35 122.2(8) . . ?
C34 N4 C27 114.4(8) . . ?
C34 N4 C35 123.2(8) . . ?
C43 N6 Yb1 130.1(5) . . ?
C42 N6 Yb1 110.9(5) . . ?
C42 N6 C43 118.9(6) . . ?
N6 C43 C44 108.5(9) . . ?
N6 C43 C45 106.9(9) . . ?
N6 C43 C46 116.3(10) . . ?
N6 C43 C44A 105.8(7) . . ?
N6 C43 C45A 108.0(7) . . ?
N6 C43 C46A 115.8(8) . . ?
C44 C43 C46 107.7(14) . . ?
C45 C43 C44 109.3(15) . . ?
C45 C43 C46 107.9(14) . . ?
C44A C43 C46A 107.8(9) . . ?
C45A C43 C44A 110.4(10) . . ?
C45A C43 C46A 108.9(10) . . ?
C43 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
C43 C44 C47 112.5(14) . . ?
H44A C44 H44B 107.8 . . ?
C47 C44 H44A 109.1 . . ?
C47 C44 H44B 109.1 . . ?
C43 C45 H45A 109.4 . . ?
C43 C45 H45B 109.4 . . ?
C43 C45 C49 111.2(14) . . ?
H45A C45 H45B 108.0 . . ?
C49 C45 H45A 109.4 . . ?
C49 C45 H45B 109.4 . . ?
C43 C46 H46A 109.6 . . ?
C43 C46 H46B 109.6 . . ?
C43 C46 C51 110.4(14) . . ?
H46A C46 H46B 108.1 . . ?
C51 C46 H46A 109.6 . . ?
C51 C46 H46B 109.6 . . ?
C44 C47 H47 112.4 . . ?
C48 C47 C44 102.0(17) . . ?
C48 C47 H47 112.4 . . ?
C52 C47 C44 106.5(19) . . ?
C52 C47 H47 112.4 . . ?
C52 C47 C48 110.4(18) . . ?
C47 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 C47 114.7(17) . . ?
C49 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
C45 C49 H49 110.6 . . ?
C48 C49 C45 107.7(19) . . ?
C48 C49 H49 110.6 . . ?
C50 C49 C45 106.6(19) . . ?
C50 C49 C48 110.7(18) . . ?
C50 C49 H49 110.6 . . ?
C49 C50 H50A 109.2 . . ?
C49 C50 H50B 109.2 . . ?
C49 C50 C51 112.0(17) . . ?
H50A C50 H50B 107.9 . . ?
C51 C50 H50A 109.2 . . ?
C51 C50 H50B 109.2 . . ?
C46 C51 H51 110.1 . . ?
C50 C51 C46 108.8(17) . . ?
C50 C51 H51 110.1 . . ?
C50 C51 C52 111.9(18) . . ?
C52 C51 C46 105.6(17) . . ?
C52 C51 H51 110.1 . . ?
C47 C52 C51 113.1(16) . . ?
C47 C52 H52A 109.0 . . ?
C47 C52 H52B 109.0 . . ?
C51 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
N1 C1 Yb1 143.9(6) . . ?
N1 C1 C2 104.6(8) . . ?
C2 C1 Yb1 110.5(6) . . ?
C1 C2 C3 110.0(7) . . ?
C1 C2 C16 122.9(8) . . ?
C3 C2 C16 127.0(8) . . ?
C4 C3 C2 137.3(8) . . ?
C4 C3 C8 117.4(9) . . ?
C8 C3 C2 105.3(7) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(9) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(9) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.9(10) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 121.4 . . ?
C6 C7 C8 117.2(9) . . ?
C8 C7 H7 121.4 . . ?
N1 C8 C3 108.0(8) . . ?
N1 C8 C7 129.2(8) . . ?
C7 C8 C3 122.7(9) . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
N1 C9 C10 111.0(7) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
N2 C10 C9 113.8(7) . . ?
N2 C10 H10A 108.8 . . ?
N2 C10 H10B 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N3 C16 C2 123.3(8) . . ?
N3 C16 H16 118.3 . . ?
C2 C16 H16 118.3 . . ?
N4 C27 Yb1 149.2(7) . . ?
N4 C27 C28 102.3(8) . . ?
C28 C27 Yb1 107.3(6) . . ?
C27 C28 C29 111.2(8) . . ?
C27 C28 C42 122.8(8) . . ?
C29 C28 C42 125.9(8) . . ?
C30 C29 C28 136.3(9) . . ?
C30 C29 C34 118.3(9) . . ?
C34 C29 C28 105.4(8) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(11) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(11) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.7(11) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(11) . . ?
C34 C33 H33 119.9 . . ?
N4 C34 C29 106.6(8) . . ?
N4 C34 C33 132.6(9) . . ?
C33 C34 C29 120.8(10) . . ?
N4 C35 H35A 109.2 . . ?
N4 C35 H35B 109.2 . . ?
N4 C35 H35C 109.1 . . ?
N4 C35 H35D 109.1 . . ?
N4 C35 C36 111.9(9) . . ?
N4 C35 C36A 112.5(12) . . ?
H35A C35 H35B 107.9 . . ?
H35C C35 H35D 107.8 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C36A C35 H35C 109.1 . . ?
C36A C35 H35D 109.1 . . ?
C37 N5 C36 112.0(14) . . ?
C41 N5 C36 111.9(17) . . ?
C41 N5 C37 100.2(16) . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
N5 C36 C35 113.0(13) . . ?
N5 C36 H36A 109.0 . . ?
N5 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
N5 C37 H37A 109.3 . . ?
N5 C37 H37B 109.3 . . ?
N5 C37 C38 111.6(16) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
C39 C38 C37 104.8(18) . . ?
C39 C38 H38A 110.8 . . ?
C39 C38 H38B 110.8 . . ?
C38 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 C38 105.8(18) . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C39 C40 C41 109.7(17) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
N5 C41 C40 111.3(17) . . ?
N5 C41 H41A 109.4 . . ?
N5 C41 H41B 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
N6 C42 C28 123.0(8) . . ?
N6 C42 H42 118.5 . . ?
C28 C42 H42 118.5 . . ?
Yb1 C57 H57A 101.7 . . ?
Yb1 C57 H57B 101.7 . . ?
Yb1 C57 H57C 103.7 . . ?
Yb1 C57 H57D 103.7 . . ?
H57A C57 H57B 104.7 . . ?
H57C C57 H57D 105.3 . . ?
Si1 C57 Yb1 141.4(7) . . ?
Si1 C57 H57A 101.7 . . ?
Si1 C57 H57B 101.7 . . ?
Si1A C57 Yb1 134.0(8) . . ?
Si1A C57 H57C 103.7 . . ?
Si1A C57 H57D 103.7 . . ?
C57 Si1 C58 109.4(8) . . ?
C57 Si1 C59 110.7(9) . . ?
C57 Si1 C60 115.7(9) . . ?
C58 Si1 C59 109.3(11) . . ?
C58 Si1 C60 106.9(10) . . ?
C59 Si1 C60 104.6(12) . . ?
Si1 C58 H58A 109.5 . . ?
Si1 C58 H58B 109.5 . . ?
Si1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si1 C60 H60A 109.5 . . ?
Si1 C60 H60B 109.5 . . ?
Si1 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
C66 C65 H65A 109.4 . . ?
C66 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C64 C65 C66 111.1(19) . . ?
C64 C65 H65A 109.4 . . ?
C64 C65 H65B 109.4 . . ?
C65 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
H64A C64 H64B 107.9 . . ?
C63 C64 C65 111.7(19) . . ?
C63 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
C64 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C64 C63 C62 110.3(19) . . ?
H63A C63 H63B 108.1 . . ?
C62 C63 H63A 109.6 . . ?
C62 C63 H63B 109.6 . . ?
C63 C62 H62A 109.6 . . ?
C63 C62 H62B 109.6 . . ?
C63 C62 C61 110.1(19) . . ?
H62A C62 H62B 108.2 . . ?
C61 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
C62 C61 H61A 109.8 . . ?
C62 C61 H61B 109.3 . . ?
C62 C61 H61C 109.3 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 Si1A C58A 111.7(10) . . ?
C57 Si1A C59A 111.7(10) . . ?
C57 Si1A C60A 112.9(10) . . ?
C58A Si1A C59A 108.7(19) . . ?
C60A Si1A C58A 106.7(15) . . ?
C60A Si1A C59A 104.7(16) . . ?
Si1A C58A H58D 109.5 . . ?
Si1A C58A H58E 109.5 . . ?
Si1A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
Si1A C59A H59D 109.5 . . ?
Si1A C59A H59E 109.5 . . ?
Si1A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
Si1A C60A H60D 109.5 . . ?
Si1A C60A H60E 109.5 . . ?
Si1A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C37A N5A C36A 117(2) . . ?
C41A N5A C36A 119(2) . . ?
C41A N5A C37A 112.7(19) . . ?
C35 C36A H36C 109.4 . . ?
C35 C36A H36D 109.4 . . ?
N5A C36A C35 111(2) . . ?
N5A C36A H36C 109.4 . . ?
N5A C36A H36D 109.4 . . ?
H36C C36A H36D 108.0 . . ?
N5A C37A H37C 106.4 . . ?
N5A C37A H37D 106.4 . . ?
N5A C37A C38A 124(2) . . ?
H37C C37A H37D 106.5 . . ?
C38A C37A H37C 106.4 . . ?
C38A C37A H37D 106.4 . . ?
C37A C38A H38C 109.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A C39A 111(2) . . ?
H38C C38A H38D 108.1 . . ?
C39A C38A H38C 109.5 . . ?
C39A C38A H38D 109.5 . . ?
C38A C39A H39C 112.0 . . ?
C38A C39A H39D 112.0 . . ?
H39C C39A H39D 109.7 . . ?
C40A C39A C38A 99(2) . . ?
C40A C39A H39C 112.0 . . ?
C40A C39A H39D 112.0 . . ?
C39A C40A H40C 110.1 . . ?
C39A C40A H40D 110.1 . . ?
C39A C40A C41A 108(2) . . ?
H40C C40A H40D 108.4 . . ?
C41A C40A H40C 110.1 . . ?
C41A C40A H40D 110.1 . . ?
N5A C41A C40A 114(2) . . ?
N5A C41A H41C 108.7 . . ?
N5A C41A H41D 108.7 . . ?
C40A C41A H41C 108.7 . . ?
C40A C41A H41D 108.7 . . ?
H41C C41A H41D 107.6 . . ?
N2 C11A H11C 108.7 . . ?
N2 C11A H11D 108.7 . . ?
N2 C11A C12A 114.0(14) . . ?
H11C C11A H11D 107.6 . . ?
C12A C11A H11C 108.7 . . ?
C12A C11A H11D 108.7 . . ?
C11A C12A H12C 109.5 . . ?
C11A C12A H12D 109.5 . . ?
H12C C12A H12D 108.1 . . ?
C13A C12A C11A 110.8(14) . . ?
C13A C12A H12C 109.5 . . ?
C13A C12A H12D 109.5 . . ?
C12A C13A H13C 110.3 . . ?
C12A C13A H13D 110.3 . . ?
H13C C13A H13D 108.5 . . ?
C14A C13A C12A 107.2(14) . . ?
C14A C13A H13C 110.3 . . ?
C14A C13A H13D 110.3 . . ?
C13A C14A H14C 109.4 . . ?
C13A C14A H14D 109.4 . . ?
C13A C14A C15A 111.3(15) . . ?
H14C C14A H14D 108.0 . . ?
C15A C14A H14C 109.4 . . ?
C15A C14A H14D 109.4 . . ?
N2 C15A C14A 111.9(15) . . ?
N2 C15A H15C 109.2 . . ?
N2 C15A H15D 109.2 . . ?
C14A C15A H15C 109.2 . . ?
C14A C15A H15D 109.2 . . ?
H15C C15A H15D 107.9 . . ?
N3 C17A C18A 106.9(15) . . ?
N3 C17A C19A 106.8(16) . . ?
N3 C17A C20A 115.5(17) . . ?
C18A C17A C19A 110.7(17) . . ?
C18A C17A C20A 109.4(17) . . ?
C20A C17A C19A 107.4(17) . . ?
C17A C18A H18C 109.7 . . ?
C17A C18A H18D 109.7 . . ?
C17A C18A C21A 110.0(15) . . ?
H18C C18A H18D 108.2 . . ?
C21A C18A H18C 109.7 . . ?
C21A C18A H18D 109.7 . . ?
C17A C19A H19C 109.8 . . ?
C17A C19A H19D 109.8 . . ?
C17A C19A C23A 109.4(15) . . ?
H19C C19A H19D 108.2 . . ?
C23A C19A H19C 109.8 . . ?
C23A C19A H19D 109.8 . . ?
C17A C20A H20C 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A C25A 110.6(15) . . ?
H20C C20A H20D 108.1 . . ?
C25A C20A H20C 109.5 . . ?
C25A C20A H20D 109.5 . . ?
C18A C21A H21A 110.6 . . ?
C22A C21A C18A 108.3(18) . . ?
C22A C21A H21A 110.6 . . ?
C26A C21A C18A 105.8(18) . . ?
C26A C21A H21A 110.6 . . ?
C26A C21A C22A 110.8(18) . . ?
C21A C22A H22C 109.5 . . ?
C21A C22A H22D 109.5 . . ?
H22C C22A H22D 108.0 . . ?
C23A C22A C21A 110.9(17) . . ?
C23A C22A H22C 109.5 . . ?
C23A C22A H22D 109.5 . . ?
C19A C23A H23A 109.4 . . ?
C22A C23A C19A 106.2(18) . . ?
C22A C23A H23A 109.4 . . ?
C22A C23A C24A 112.5(19) . . ?
C24A C23A C19A 109.9(18) . . ?
C24A C23A H23A 109.4 . . ?
C23A C24A H24C 109.6 . . ?
C23A C24A H24D 109.6 . . ?
H24C C24A H24D 108.1 . . ?
C25A C24A C23A 110.5(16) . . ?
C25A C24A H24C 109.6 . . ?
C25A C24A H24D 109.6 . . ?
C20A C25A H25A 110.4 . . ?
C24A C25A C20A 106.9(18) . . ?
C24A C25A H25A 110.4 . . ?
C24A C25A C26A 110.0(18) . . ?
C26A C25A C20A 108.5(17) . . ?
C26A C25A H25A 110.4 . . ?
C21A C26A C25A 112.1(16) . . ?
C21A C26A H26C 109.2 . . ?
C21A C26A H26D 109.2 . . ?
C25A C26A H26C 109.2 . . ?
C25A C26A H26D 109.2 . . ?
H26C C26A H26D 107.9 . . ?
C43 C44A H44C 109.7 . . ?
C43 C44A H44D 109.7 . . ?
C43 C44A C47A 110.0(10) . . ?
H44C C44A H44D 108.2 . . ?
C47A C44A H44C 109.7 . . ?
C47A C44A H44D 109.7 . . ?
C43 C45A H45C 109.2 . . ?
C43 C45A H45D 109.2 . . ?
C43 C45A C49A 111.9(10) . . ?
H45C C45A H45D 107.9 . . ?
C49A C45A H45C 109.2 . . ?
C49A C45A H45D 109.2 . . ?
C43 C46A H46C 109.8 . . ?
C43 C46A H46D 109.8 . . ?
C43 C46A C51A 109.4(10) . . ?
H46C C46A H46D 108.2 . . ?
C51A C46A H46C 109.8 . . ?
C51A C46A H46D 109.8 . . ?
C44A C47A H47A 111.5 . . ?
C48A C47A C44A 105.6(12) . . ?
C48A C47A H47A 111.5 . . ?
C52A C47A C44A 104.2(12) . . ?
C52A C47A H47A 111.5 . . ?
C52A C47A C48A 112.1(13) . . ?
C47A C48A H48C 108.8 . . ?
C47A C48A H48D 108.8 . . ?
H48C C48A H48D 107.7 . . ?
C49A C48A C47A 113.8(13) . . ?
C49A C48A H48C 108.8 . . ?
C49A C48A H48D 108.8 . . ?
C45A C49A H49A 111.0 . . ?
C48A C49A C45A 104.2(13) . . ?
C48A C49A H49A 111.0 . . ?
C50A C49A C45A 108.3(14) . . ?
C50A C49A C48A 110.9(13) . . ?
C50A C49A H49A 111.0 . . ?
C49A C50A H50C 108.9 . . ?
C49A C50A H50D 108.9 . . ?
C49A C50A C51A 113.5(12) . . ?
H50C C50A H50D 107.7 . . ?
C51A C50A H50C 108.9 . . ?
C51A C50A H50D 108.9 . . ?
C46A C51A H51A 110.5 . . ?
C50A C51A C46A 108.5(11) . . ?
C50A C51A H51A 110.5 . . ?
C52A C51A C46A 105.4(12) . . ?
C52A C51A C50A 111.4(13) . . ?
C52A C51A H51A 110.5 . . ?
C47A C52A H52C 109.1 . . ?
C47A C52A H52D 109.1 . . ?
C51A C52A C47A 112.6(12) . . ?
C51A C52A H52C 109.1 . . ?
C51A C52A H52D 109.1 . . ?
H52C C52A H52D 107.8 . . ?
O1 C53A H53C 111.2 . . ?
O1 C53A H53D 111.2 . . ?
H53C C53A H53D 109.1 . . ?
C54A C53A O1 103.0(14) . . ?
C54A C53A H53C 111.2 . . ?
C54A C53A H53D 111.2 . . ?
C53A C54A H54C 112.0 . . ?
C53A C54A H54D 112.0 . . ?
H54C C54A H54D 109.6 . . ?
C55A C54A C53A 99.1(16) . . ?
C55A C54A H54C 112.0 . . ?
C55A C54A H54D 112.0 . . ?
C54A C55A H55C 110.5 . . ?
C54A C55A H55D 110.5 . . ?
C54A C55A C56A 106.3(15) . . ?
H55C C55A H55D 108.7 . . ?
C56A C55A H55C 110.5 . . ?
C56A C55A H55D 110.5 . . ?
O1 C56A C55A 108.7(13) . . ?
O1 C56A H56C 110.0 . . ?
O1 C56A H56D 110.0 . . ?
C55A C56A H56C 110.0 . . ?
C55A C56A H56D 110.0 . . ?
H56C C56A H56D 108.3 . . ?

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 O1 C53 C54 -155.4(19) . . . . ?
Yb1 O1 C56 C55 165.5(17) . . . . ?
Yb1 O1 C53A C54A 162.8(12) . . . . ?
Yb1 O1 C56A C55A -176.2(15) . . . . ?
Yb1 N3 C17 C18 -66.7(13) . . . . ?
Yb1 N3 C17 C19 51.3(14) . . . . ?
Yb1 N3 C17 C20 171.7(9) . . . . ?
Yb1 N3 C16 C2 0.1(10) . . . . ?
Yb1 N3 C17A C18A -51(2) . . . . ?
Yb1 N3 C17A C19A 67(2) . . . . ?
Yb1 N3 C17A C20A -173.4(17) . . . . ?
Yb1 N6 C43 C44 -48.5(15) . . . . ?
Yb1 N6 C43 C45 69.3(15) . . . . ?
Yb1 N6 C43 C46 -170.0(14) . . . . ?
Yb1 N6 C43 C44A -75.8(10) . . . . ?
Yb1 N6 C43 C45A 42.4(12) . . . . ?
Yb1 N6 C43 C46A 164.9(9) . . . . ?
Yb1 N6 C42 C28 8.3(10) . . . . ?
Yb1 C1 C2 C3 173.5(6) . . . . ?
Yb1 C1 C2 C16 -5.6(10) . . . . ?
Yb1 C27 C28 C29 169.4(6) . . . . ?
Yb1 C27 C28 C42 -9.2(10) . . . . ?
Yb1 C57 Si1 C58 -78.8(14) . . . . ?
Yb1 C57 Si1 C59 41.7(16) . . . . ?
Yb1 C57 Si1 C60 160.5(11) . . . . ?
Yb1 C57 Si1A C58A 58(2) . . . . ?
Yb1 C57 Si1A C59A -179.7(15) . . . . ?
Yb1 C57 Si1A C60A -62(2) . . . . ?
O1 C53 C54 C55 -1(4) . . . . ?
O1 C53A C54A C55A 51(2) . . . . ?
C53 O1 C56 C55 17(3) . . . . ?
C53 C54 C55 C56 12(4) . . . . ?
C54 C55 C56 O1 -19(3) . . . . ?
C56 O1 C53 C54 -10(3) . . . . ?
N1 C1 C2 C3 2.2(10) . . . . ?
N1 C1 C2 C16 -176.9(8) . . . . ?
N1 C9 C10 N2 173.1(8) . . . . ?
N2 C11 C12 C13 -59(3) . . . . ?
N2 C11A C12A C13A -57(2) . . . . ?
C11 N2 C15 C14 -64(3) . . . . ?
C11 N2 C10 C9 76.4(17) . . . . ?
C11 C12 C13 C14 47(3) . . . . ?
C12 C13 C14 C15 -45(3) . . . . ?
C13 C14 C15 N2 53(3) . . . . ?
C15 N2 C11 C12 66(2) . . . . ?
C15 N2 C10 C9 -169.5(17) . . . . ?
N3 C17 C18 C21 174.9(11) . . . . ?
N3 C17 C19 C23 -174.7(11) . . . . ?
N3 C17 C20 C25 -179.5(10) . . . . ?
N3 C17A C18A C21A 172.3(18) . . . . ?
N3 C17A C19A C23A -176.1(19) . . . . ?
N3 C17A C20A C25A 178.8(18) . . . . ?
C17 N3 C16 C2 179.3(9) . . . . ?
C17 C18 C21 C22 -58.9(15) . . . . ?
C17 C18 C21 C26 60.0(13) . . . . ?
C17 C19 C23 C22 59.1(15) . . . . ?
C17 C19 C23 C24 -61.3(14) . . . . ?
C17 C20 C25 C24 59.5(14) . . . . ?
C17 C20 C25 C26 -60.1(13) . . . . ?
C18 C17 C19 C23 -59.1(14) . . . . ?
C18 C17 C20 C25 60.6(12) . . . . ?
C18 C21 C22 C23 61.4(15) . . . . ?
C18 C21 C26 C25 -61.8(13) . . . . ?
C19 C17 C18 C21 59.1(13) . . . . ?
C19 C17 C20 C25 -59.9(13) . . . . ?
C19 C23 C24 C25 61.9(15) . . . . ?
C20 C17 C18 C21 -60.4(13) . . . . ?
C20 C17 C19 C23 61.1(14) . . . . ?
C20 C25 C26 C21 62.2(14) . . . . ?
C21 C22 C23 C19 -61.9(15) . . . . ?
C21 C22 C23 C24 56.0(15) . . . . ?
C22 C21 C26 C25 54.9(15) . . . . ?
C22 C23 C24 C25 -56.4(16) . . . . ?
C23 C24 C25 C20 -61.2(15) . . . . ?
C23 C24 C25 C26 56.2(15) . . . . ?
C24 C25 C26 C21 -55.8(14) . . . . ?
C26 C21 C22 C23 -55.2(15) . . . . ?
N4 C27 C28 C29 -2.1(10) . . . . ?
N4 C27 C28 C42 179.3(8) . . . . ?
N4 C35 C36 N5 -178.4(16) . . . . ?
N4 C35 C36A N5A 159(2) . . . . ?
N6 C43 C44 C47 176.6(16) . . . . ?
N6 C43 C45 C49 -173.7(16) . . . . ?
N6 C43 C46 C51 -177.4(14) . . . . ?
N6 C43 C44A C47A 173.8(10) . . . . ?
N6 C43 C45A C49A -175.1(11) . . . . ?
N6 C43 C46A C51A 179.7(9) . . . . ?
C43 N6 C42 C28 -176.6(7) . . . . ?
C43 C44 C47 C48 -60(2) . . . . ?
C43 C44 C47 C52 56(2) . . . . ?
C43 C45 C49 C48 57(2) . . . . ?
C43 C45 C49 C50 -62(2) . . . . ?
C43 C46 C51 C50 57(2) . . . . ?
C43 C46 C51 C52 -63(2) . . . . ?
C43 C44A C47A C48A -56.6(16) . . . . ?
C43 C44A C47A C52A 61.6(15) . . . . ?
C43 C45A C49A C48A 60.4(17) . . . . ?
C43 C45A C49A C50A -57.7(18) . . . . ?
C43 C46A C51A C50A 57.9(15) . . . . ?
C43 C46A C51A C52A -61.6(14) . . . . ?
C44 C43 C45 C49 -56(2) . . . . ?
C44 C43 C46 C51 61(2) . . . . ?
C44 C47 C48 C49 63(2) . . . . ?
C44 C47 C52 C51 -61(2) . . . . ?
C45 C43 C44 C47 60(2) . . . . ?
C45 C43 C46 C51 -57(2) . . . . ?
C45 C49 C50 C51 62(2) . . . . ?
C46 C43 C44 C47 -57(2) . . . . ?
C46 C43 C45 C49 60(2) . . . . ?
C46 C51 C52 C47 65(2) . . . . ?
C47 C48 C49 C45 -63(2) . . . . ?
C47 C48 C49 C50 53(2) . . . . ?
C48 C47 C52 C51 49(3) . . . . ?
C48 C49 C50 C51 -55(2) . . . . ?
C49 C50 C51 C46 -61(2) . . . . ?
C49 C50 C51 C52 56(2) . . . . ?
C50 C51 C52 C47 -53(2) . . . . ?
C52 C47 C48 C49 -50(2) . . . . ?
C1 N1 C8 C3 2.8(10) . . . . ?
C1 N1 C8 C7 179.5(9) . . . . ?
C1 N1 C9 C10 100.3(10) . . . . ?
C1 C2 C3 C4 -179.6(10) . . . . ?
C1 C2 C3 C8 -0.6(10) . . . . ?
C1 C2 C16 N3 4.0(13) . . . . ?
C2 C3 C4 C5 179.2(10) . . . . ?
C2 C3 C8 N1 -1.2(9) . . . . ?
C2 C3 C8 C7 -178.2(8) . . . . ?
C3 C2 C16 N3 -174.9(8) . . . . ?
C3 C4 C5 C6 -0.6(15) . . . . ?
C4 C3 C8 N1 178.0(8) . . . . ?
C4 C3 C8 C7 1.0(13) . . . . ?
C4 C5 C6 C7 -0.5(16) . . . . ?
C5 C6 C7 C8 1.7(15) . . . . ?
C6 C7 C8 N1 -178.3(9) . . . . ?
C6 C7 C8 C3 -2.1(14) . . . . ?
C8 N1 C1 Yb1 -169.1(8) . . . . ?
C8 N1 C1 C2 -3.0(10) . . . . ?
C8 N1 C9 C10 -76.9(11) . . . . ?
C8 C3 C4 C5 0.3(13) . . . . ?
C9 N1 C1 Yb1 13.4(15) . . . . ?
C9 N1 C1 C2 179.5(8) . . . . ?
C9 N1 C8 C3 -179.8(8) . . . . ?
C9 N1 C8 C7 -3.1(14) . . . . ?
C10 N2 C11 C12 178.2(15) . . . . ?
C10 N2 C15 C14 -179(2) . . . . ?
C10 N2 C11A C12A -172.6(14) . . . . ?
C10 N2 C15A C14A 172.6(16) . . . . ?
C16 N3 C17 C18 114.3(12) . . . . ?
C16 N3 C17 C19 -127.8(11) . . . . ?
C16 N3 C17 C20 -7.3(15) . . . . ?
C16 N3 C17A C18A 129.1(18) . . . . ?
C16 N3 C17A C19A -112(2) . . . . ?
C16 N3 C17A C20A 7(2) . . . . ?
C16 C2 C3 C4 -0.6(17) . . . . ?
C16 C2 C3 C8 178.4(8) . . . . ?
C27 N4 C34 C29 -2.3(11) . . . . ?
C27 N4 C34 C33 179.7(10) . . . . ?
C27 N4 C35 C36 -93.6(17) . . . . ?
C27 N4 C35 C36A -101(2) . . . . ?
C27 C28 C29 C30 -177.4(11) . . . . ?
C27 C28 C29 C34 0.9(10) . . . . ?
C27 C28 C42 N6 0.8(14) . . . . ?
C28 C29 C30 C31 178.9(11) . . . . ?
C28 C29 C34 N4 0.8(10) . . . . ?
C28 C29 C34 C33 179.0(9) . . . . ?
C29 C28 C42 N6 -177.6(8) . . . . ?
C29 C30 C31 C32 0.5(17) . . . . ?
C30 C29 C34 N4 179.5(8) . . . . ?
C30 C29 C34 C33 -2.3(14) . . . . ?
C30 C31 C32 C33 -0.3(18) . . . . ?
C31 C32 C33 C34 -1.3(17) . . . . ?
C32 C33 C34 N4 -179.7(10) . . . . ?
C32 C33 C34 C29 2.6(15) . . . . ?
C34 N4 C27 Yb1 -161.3(10) . . . . ?
C34 N4 C27 C28 2.7(10) . . . . ?
C34 N4 C35 C36 80.6(17) . . . . ?
C34 N4 C35 C36A 73(2) . . . . ?
C34 C29 C30 C31 0.8(15) . . . . ?
C35 N4 C27 Yb1 13.3(18) . . . . ?
C35 N4 C27 C28 177.3(8) . . . . ?
C35 N4 C34 C29 -176.9(8) . . . . ?
C35 N4 C34 C33 5.2(16) . . . . ?
N5 C37 C38 C39 70(2) . . . . ?
C36 N5 C37 C38 171(2) . . . . ?
C36 N5 C41 C40 -175.6(17) . . . . ?
C37 N5 C36 C35 -172(2) . . . . ?
C37 N5 C41 C40 66(2) . . . . ?
C37 C38 C39 C40 -60(3) . . . . ?
C38 C39 C40 C41 59(3) . . . . ?
C39 C40 C41 N5 -66(3) . . . . ?
C41 N5 C36 C35 76(3) . . . . ?
C41 N5 C37 C38 -70(2) . . . . ?
C42 N6 C43 C44 137.5(15) . . . . ?
C42 N6 C43 C45 -104.7(15) . . . . ?
C42 N6 C43 C46 16.0(17) . . . . ?
C42 N6 C43 C44A 110.2(11) . . . . ?
C42 N6 C43 C45A -131.6(11) . . . . ?
C42 N6 C43 C46A -9.2(13) . . . . ?
C42 C28 C29 C30 1.1(18) . . . . ?
C42 C28 C29 C34 179.4(8) . . . . ?
C66 C65 C64 C63 180(5) . . . . ?
C65 C64 C63 C62 95(5) . . . . ?
C64 C63 C62 C61 163(4) . . . . ?
N5A C37A C38A C39A 38(5) . . . . ?
C36A N5A C37A C38A -166(4) . . . . ?
C36A N5A C41A C40A 177(3) . . . . ?
C37A N5A C36A C35 -144(3) . . . . ?
C37A N5A C41A C40A 36(4) . . . . ?
C37A C38A C39A C40A -58(4) . . . . ?
C38A C39A C40A C41A 73(3) . . . . ?
C39A C40A C41A N5A -66(4) . . . . ?
C41A N5A C36A C35 76(4) . . . . ?
C41A N5A C37A C38A -24(6) . . . . ?
C11A N2 C10 C9 61.5(17) . . . . ?
C11A N2 C15A C14A -56(3) . . . . ?
C11A C12A C13A C14A 55(2) . . . . ?
C12A C13A C14A C15A -57(2) . . . . ?
C13A C14A C15A N2 60(3) . . . . ?
C15A N2 C10 C9 -170.3(17) . . . . ?
C15A N2 C11A C12A 56(2) . . . . ?
C17A N3 C16 C2 179.7(13) . . . . ?
C17A C18A C21A C22A -56(2) . . . . ?
C17A C18A C21A C26A 63(2) . . . . ?
C17A C19A C23A C22A 63(2) . . . . ?
C17A C19A C23A C24A -59(2) . . . . ?
C17A C20A C25A C24A 63(2) . . . . ?
C17A C20A C25A C26A -56(2) . . . . ?
C18A C17A C19A C23A -60(2) . . . . ?
C18A C17A C20A C25A 58(2) . . . . ?
C18A C21A C22A C23A 62(2) . . . . ?
C18A C21A C26A C25A -62(2) . . . . ?
C19A C17A C18A C21A 56(2) . . . . ?
C19A C17A C20A C25A -62(2) . . . . ?
C19A C23A C24A C25A 61(2) . . . . ?
C20A C17A C18A C21A -62(2) . . . . ?
C20A C17A C19A C23A 59(2) . . . . ?
C20A C25A C26A C21A 60(2) . . . . ?
C21A C22A C23A C19A -65(2) . . . . ?
C21A C22A C23A C24A 55(2) . . . . ?
C22A C21A C26A C25A 55(2) . . . . ?
C22A C23A C24A C25A -57(3) . . . . ?
C23A C24A C25A C20A -61(2) . . . . ?
C23A C24A C25A C26A 57(2) . . . . ?
C24A C25A C26A C21A -57(2) . . . . ?
C26A C21A C22A C23A -53(2) . . . . ?
C44A C43 C45A C49A -59.8(15) . . . . ?
C44A C43 C46A C51A 61.5(13) . . . . ?
C44A C47A C48A C49A 63.7(16) . . . . ?
C44A C47A C52A C51A -65.2(16) . . . . ?
C45A C43 C44A C47A 57.2(14) . . . . ?
C45A C43 C46A C51A -58.3(14) . . . . ?
C45A C49A C50A C51A 58.5(18) . . . . ?
C46A C43 C44A C47A -61.7(14) . . . . ?
C46A C43 C45A C49A 58.4(15) . . . . ?
C46A C51A C52A C47A 66.1(15) . . . . ?
C47A C48A C49A C45A -64.4(15) . . . . ?
C47A C48A C49A C50A 52.0(17) . . . . ?
C48A C47A C52A C51A 48.5(17) . . . . ?
C48A C49A C50A C51A -55.3(19) . . . . ?
C49A C50A C51A C46A -60.1(17) . . . . ?
C49A C50A C51A C52A 55.6(17) . . . . ?
C50A C51A C52A C47A -51.4(16) . . . . ?
C52A C47A C48A C49A -49.1(17) . . . . ?
C53A O1 C56A C55A 31(2) . . . . ?
C53A C54A C55A C56A -29(3) . . . . ?
C54A C55A C56A O1 -2(3) . . . . ?
C56A O1 C53A C54A -50(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_3a                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         20 Note
RESPONSE: The missing FCF reflections below theta(min) were caused
by the high beamstop theta(min) limit set.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2348811'
loop_
_audit_author_name
_audit_author_address
'Weikang Wu'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H87 Er N6 O Si, 0.5(C6 H14)'
_chemical_formula_sum            'C63 H94 Er N6 O Si'
_chemical_formula_weight         1146.79
_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                   10.554(9)
_cell_length_b                   12.716(12)
_cell_length_c                   23.25(2)
_cell_angle_alpha                103.08(4)
_cell_angle_beta                 94.75(4)
_cell_angle_gamma                94.70(3)
_cell_volume                     3013(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.769
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            95245
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.885
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8625
_reflns_number_total             10554
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         10554
_refine_ls_number_restraints     1214
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      1.153
_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)+(0.0410P)²+16.4104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1589
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1A-C1B = C1B-C1C = C1C-C1D = C1D-C1E = C1E-C1F
 1.52 with sigma of 0.02
 C1A-C1C = C1D-C1F
 2.53 with sigma of 0.04
 C1B-C1D = C1C-C1E
 2.54 with sigma of 0.04
 O1-C53A \\sim O1-C53 \\sim O1-C56A \\sim O1-C56
 with sigma of 0.02
 N4-C35 \\sim N4-C35A
 with sigma of 0.02
 C45-C48 \\sim C45-C50 \\sim C48-C50
 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F
 with sigma of 0.02
 C36A-C35A \\sim C36-C35
 with sigma of 0.02
 C1A-C1C \\sim C1C-C1E \\sim C1B-C1D \\sim C1D-C1F
 with sigma of 0.04
 C49-C45 \\sim C49-C48 \\sim C49-C50
 with sigma of 0.02
 N5-C36A \\sim N5-C36 \\sim N5-C41 \\sim N5-C41A \\sim N5-C37A \\sim N5-C37
 with sigma of 0.02
 C41-C40 \\sim C41A-C40A \\sim C40A-C39A \\sim C40-C39 \\sim C39-C38 \\sim
C39A-C38A \\sim C38A-C37A ~
 C38-C37
 with sigma of 0.02
 Er1-C57 \\sim Er1-C57A
 with sigma of 0.02
 Si1-C57A \\sim Si1-C57 \\sim Si1-C60A \\sim Si1-C60 \\sim Si1-C58 \\sim
Si1-C58A \\sim Si1-C59 \\sim Si1-
 C59A
 with sigma of 0.02
 N2-C11 \\sim N2-C11A \\sim N2-C15A \\sim N2-C15
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A \\sim C13-C12 \\sim C13A-C12A \\sim C14-C13 \\sim
C14A-C13A \\sim C15A-C14A ~
 C15-C14
 with sigma of 0.02
 N6-C43 \\sim N6-C43A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
O1 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C53A \\sim C54A \\sim C55A
\\sim C56A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N4 \\sim N5 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim
C41 \\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim
C41A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Si1 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C57A \\sim C58A \\sim C59A
\\sim C60A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C11A \\sim C12A
\\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim
C51 \\sim C52 \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A
\\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim N6: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C1A, C1B, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{Er1, Si1, C57A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Er1, Si1, C57, C58, C59, C60}
{N2, C11A, C12A, C13A, C14A, C15A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N2, C11, C12, C13, C14, C15}
{N4, N5, C35A, C36A, C37A, C38A, C39A, C40A, C41A} sigma for 1-2: 0.02, 1-3:
0.04
as in
{N4, N5, C35, C36, C37, C38, C39, C40, C41}
{O1, C53A, C54A, C55A, C56A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1, C53, C54, C55, C56}
{N6, C43A, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C52A} sigma for 1-2:
0.02, 1-3: 0.04
as in
{N6, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52}
6. Others
 Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)=
 Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=1-FVAR(1)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=
 Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=FVAR(1)
 Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=
 Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=
 Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=1-FVAR(2)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=
 Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(2)
 Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=
 Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=
 Sof(H60F)=1-FVAR(3)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=
 Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(3)
 Sof(C43A)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=Sof(H45C)=Sof(H45D)=
 Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48C)=
 Sof(H48D)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=
 Sof(H51A)=Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(4)
 Sof(C43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=
 Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=
 Sof(H49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52A)=
 Sof(H52B)=FVAR(4)
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=
 Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=
 Sof(H15D)=1-FVAR(5)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(5)
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) H1BA(0.5)
 H1BB(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) C1E(0.5)
 H1EA(0.5) H1EB(0.5) C1F(0.5) H1FA(0.5) H1FB(0.5) H1FC(0.5)
 Fixed Y: C35A(0.484369)
7.a Riding coordinates:
 C1F(H1FA,H1FB,H1FC)
7.b Ternary CH refined with riding coordinates:
 C47(H47), C49(H49), C51(H51), C21(H21), C23(H23), C25(H25), C47A(H47A),
 C49A(H49A), C51A(H51A)
7.c Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,
 H56B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C44(H44A,H44B), C45(H45A,
 H45B), C46(H46A,H46B), C48(H48A,H48B), C50(H50A,H50B), C52(H52A,H52B), C9(H9A,
 H9B), C10(H10A,H10B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,
 H22B), C24(H24A,H24B), C26(H26A,H26B), C44A(H44C,H44D), C45A(H45C,H45D),
 C46A(H46C,H46D), C48A(H48C,H48D), C50A(H50C,H50D), C52A(H52C,H52D), C11A(H11C,
 H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,H15D),
 C35A(H35C,H35D), C36A(H36C,H36D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,
 H39D), C40A(H40C,H40D), C41A(H41C,H41D), C53A(H53C,H53D), C54A(H54C,H54D),
 C55A(H55C,H55D), C56A(H56C,H56D), C57A(H57C,H57D), C1B(H1BA,H1BB), C1C(H1CA,
 H1CB), C1D(H1DA,H1DB), C1E(H1EA,H1EB)
7.d Me refined with riding coordinates:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C58A(H58D,H58E,
 H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F)
7.e Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C30(H30), C31(H31), C32(H32),
 C33(H33), C42(H42)
7.f Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Er1 Er 0.76741(4) 0.78227(3) 0.25023(2) 0.04453(13) Uani 1 1 d D . . . .
Si1 Si 0.7844(3) 0.8153(2) 0.08833(11) 0.0761(9) Uani 1 1 d D U . . .
C57 C 0.8418(16) 0.821(2) 0.1638(5) 0.064(3) Uani 0.68(4) 1 d D U P A 1
H57A H 0.877948 0.896028 0.177805 0.077 Uiso 0.68(4) 1 calc R U P A 1
H57B H 0.915194 0.779740 0.159173 0.077 Uiso 0.68(4) 1 calc R U P A 1
C58 C 0.6267(16) 0.863(2) 0.0823(10) 0.098(6) Uani 0.68(4) 1 d D U P A 1
H58A H 0.599324 0.858241 0.041317 0.147 Uiso 0.68(4) 1 calc R U P A 1
H58B H 0.567131 0.817843 0.097832 0.147 Uiso 0.68(4) 1 calc R U P A 1
H58C H 0.630521 0.936415 0.104445 0.147 Uiso 0.68(4) 1 calc R U P A 1
C59 C 0.8885(19) 0.898(2) 0.0512(8) 0.091(5) Uani 0.68(4) 1 d D U P A 1
H59A H 0.852064 0.890620 0.011117 0.137 Uiso 0.68(4) 1 calc R U P A 1
H59B H 0.895677 0.972279 0.072272 0.137 Uiso 0.68(4) 1 calc R U P A 1
H59C H 0.971781 0.872260 0.050863 0.137 Uiso 0.68(4) 1 calc R U P A 1
C60 C 0.782(3) 0.6773(11) 0.0435(9) 0.102(6) Uani 0.68(4) 1 d D U P A 1
H60A H 0.750966 0.674951 0.003159 0.152 Uiso 0.68(4) 1 calc R U P A 1
H60B H 0.866697 0.655395 0.044881 0.152 Uiso 0.68(4) 1 calc R U P A 1
H60C H 0.726399 0.629005 0.058827 0.152 Uiso 0.68(4) 1 calc R U P A 1
O1 O 0.8814(7) 0.6255(5) 0.2430(3) 0.0780(18) Uani 1 1 d D U . . .
C53 C 0.992(2) 0.620(2) 0.2101(12) 0.098(3) Uani 0.507(11) 1 d D U P B 1
H53A H 1.043725 0.689550 0.220155 0.117 Uiso 0.507(11) 1 calc R U P B 1
H53B H 0.965398 0.601695 0.167759 0.117 Uiso 0.507(11) 1 calc R U P B 1
C54 C 1.065(2) 0.535(2) 0.2267(13) 0.103(3) Uani 0.507(11) 1 d D U P B 1
H54A H 1.144773 0.566868 0.250100 0.124 Uiso 0.507(11) 1 calc R U P B 1
H54B H 1.082563 0.482966 0.191719 0.124 Uiso 0.507(11) 1 calc R U P B 1
C55 C 0.973(3) 0.4804(19) 0.2646(13) 0.103(4) Uani 0.507(11) 1 d D U P B 1
H55A H 0.922469 0.415902 0.240443 0.124 Uiso 0.507(11) 1 calc R U P B 1
H55B H 1.020126 0.461887 0.297842 0.124 Uiso 0.507(11) 1 calc R U P B 1
C56 C 0.903(3) 0.5567(19) 0.2820(10) 0.091(4) Uani 0.507(11) 1 d D U P B 1
H56A H 0.942216 0.600869 0.319832 0.110 Uiso 0.507(11) 1 calc R U P B 1
H56B H 0.820552 0.524192 0.288716 0.110 Uiso 0.507(11) 1 calc R U P B 1
N1 N 1.0787(7) 0.9241(5) 0.3198(3) 0.0496(17) Uani 1 1 d . . . . .
N2 N 1.1920(7) 1.1078(6) 0.2261(3) 0.0650(19) Uani 1 1 d D U . . .
C11 C 1.109(3) 1.067(2) 0.1708(8) 0.074(3) Uani 0.52(5) 1 d D U P C 1
H11A H 1.027938 1.097213 0.174629 0.089 Uiso 0.52(5) 1 calc R U P C 1
H11B H 1.093442 0.989055 0.163175 0.089 Uiso 0.52(5) 1 calc R U P C 1
C12 C 1.168(4) 1.0978(18) 0.1187(8) 0.082(4) Uani 0.52(5) 1 d D U P C 1
H12A H 1.109906 1.072211 0.082835 0.098 Uiso 0.52(5) 1 calc R U P C 1
H12B H 1.246923 1.064096 0.112674 0.098 Uiso 0.52(5) 1 calc R U P C 1
C13 C 1.196(3) 1.221(2) 0.1319(10) 0.085(4) Uani 0.52(5) 1 d D U P C 1
H13A H 1.117370 1.254341 0.137181 0.102 Uiso 0.52(5) 1 calc R U P C 1
H13B H 1.234060 1.241754 0.099071 0.102 Uiso 0.52(5) 1 calc R U P C 1
C14 C 1.289(3) 1.257(2) 0.1888(11) 0.084(4) Uani 0.52(5) 1 d D U P C 1
H14A H 1.366311 1.221384 0.184250 0.101 Uiso 0.52(5) 1 calc R U P C 1
H14B H 1.311368 1.334961 0.197815 0.101 Uiso 0.52(5) 1 calc R U P C 1
C15 C 1.219(3) 1.2252(12) 0.2384(9) 0.079(4) Uani 0.52(5) 1 d D U P C 1
H15A H 1.271506 1.251225 0.276033 0.094 Uiso 0.52(5) 1 calc R U P C 1
H15B H 1.139603 1.258579 0.241285 0.094 Uiso 0.52(5) 1 calc R U P C 1
N3 N 0.7377(6) 0.7646(5) 0.3559(3) 0.0426(15) Uani 1 1 d . . . . .
N4 N 0.4948(7) 0.5877(5) 0.1721(3) 0.0561(17) Uani 1 1 d D U . . .
N5 N 0.6666(11) 0.3555(7) 0.1015(5) 0.101(2) Uani 1 1 d D U . . .
C35 C 0.5445(17) 0.4831(10) 0.1640(8) 0.065(3) Uani 0.671(14) 1 d D U P D 1
H35A H 0.474517 0.426934 0.160644 0.078 Uiso 0.671(14) 1 calc R U P D 1
H35B H 0.602601 0.482382 0.198453 0.078 Uiso 0.671(14) 1 calc R U P D 1
C36 C 0.6146(17) 0.4592(10) 0.1086(8) 0.077(3) Uani 0.671(14) 1 d D U P D 1
H36A H 0.555969 0.458210 0.074039 0.092 Uiso 0.671(14) 1 calc R U P D 1
H36B H 0.683359 0.516236 0.111554 0.092 Uiso 0.671(14) 1 calc R U P D 1
C37 C 0.770(2) 0.3508(14) 0.0658(11) 0.127(4) Uani 0.671(14) 1 d D U P D 1
H37A H 0.837696 0.407535 0.084457 0.152 Uiso 0.671(14) 1 calc R U P D 1
H37B H 0.741266 0.362658 0.027253 0.152 Uiso 0.671(14) 1 calc R U P D 1
C38 C 0.824(2) 0.2358(16) 0.0575(11) 0.132(4) Uani 0.671(14) 1 d D U P D 1
H38A H 0.892825 0.231478 0.032340 0.158 Uiso 0.671(14) 1 calc R U P D 1
H38B H 0.855489 0.223935 0.095623 0.158 Uiso 0.671(14) 1 calc R U P D 1
C39 C 0.710(2) 0.1507(15) 0.0283(11) 0.132(4) Uani 0.671(14) 1 d D U P D 1
H39A H 0.671694 0.167755 -0.007343 0.158 Uiso 0.671(14) 1 calc R U P D 1
H39B H 0.738872 0.078798 0.017792 0.158 Uiso 0.671(14) 1 calc R U P D 1
C40 C 0.615(2) 0.1557(14) 0.0747(10) 0.128(4) Uani 0.671(14) 1 d D U P D 1
H40A H 0.656226 0.150158 0.112580 0.154 Uiso 0.671(14) 1 calc R U P D 1
H40B H 0.545008 0.098517 0.061719 0.154 Uiso 0.671(14) 1 calc R U P D 1
C41 C 0.5675(17) 0.2702(12) 0.0786(10) 0.119(4) Uani 0.671(14) 1 d D U P D 1
H41A H 0.533813 0.275253 0.039335 0.142 Uiso 0.671(14) 1 calc R U P D 1
H41B H 0.498606 0.278559 0.103882 0.142 Uiso 0.671(14) 1 calc R U P D 1
N6 N 0.6161(6) 0.9176(5) 0.2532(3) 0.0425(14) Uani 1 1 d D U . . .
C43 C 0.6344(15) 1.0358(8) 0.2819(6) 0.0489(19) Uani 0.686(11) 1 d D U P E 1
C44 C 0.6378(15) 1.0463(9) 0.3475(5) 0.060(2) Uani 0.686(11) 1 d D U P E 1
H44A H 0.699876 1.001550 0.359933 0.072 Uiso 0.686(11) 1 calc R U P E 1
H44B H 0.554625 1.020929 0.356974 0.072 Uiso 0.686(11) 1 calc R U P E 1
C45 C 0.7602(13) 1.0801(9) 0.2660(7) 0.061(2) Uani 0.686(11) 1 d D U P E 1
H45A H 0.755292 1.072563 0.223417 0.073 Uiso 0.686(11) 1 calc R U P E 1
H45B H 0.826847 1.037875 0.276925 0.073 Uiso 0.686(11) 1 calc R U P E 1
C46 C 0.5321(13) 1.1037(10) 0.2638(6) 0.058(2) Uani 0.686(11) 1 d D U P E 1
H46A H 0.449547 1.076087 0.272932 0.069 Uiso 0.686(11) 1 calc R U P E 1
H46B H 0.527354 1.097510 0.221308 0.069 Uiso 0.686(11) 1 calc R U P E 1
C47 C 0.6748(17) 1.1686(11) 0.3819(7) 0.069(3) Uani 0.686(11) 1 d D U P E 1
H47 H 0.680503 1.176232 0.424931 0.083 Uiso 0.686(11) 1 calc R U P E 1
C48 C 0.8015(16) 1.2029(12) 0.3628(7) 0.073(3) Uani 0.686(11) 1 d D U P E 1
H48A H 0.831016 1.276086 0.385146 0.087 Uiso 0.686(11) 1 calc R U P E 1
H48B H 0.863515 1.155455 0.372199 0.087 Uiso 0.686(11) 1 calc R U P E 1
C49 C 0.7955(15) 1.1998(9) 0.2975(7) 0.071(3) Uani 0.686(11) 1 d D U P E 1
H49 H 0.877683 1.227558 0.286997 0.086 Uiso 0.686(11) 1 calc R U P E 1
C50 C 0.6899(15) 1.2626(11) 0.2805(7) 0.068(3) Uani 0.686(11) 1 d D U P E 1
H50A H 0.711381 1.338779 0.299820 0.081 Uiso 0.686(11) 1 calc R U P E 1
H50B H 0.683721 1.256082 0.237979 0.081 Uiso 0.686(11) 1 calc R U P E 1
C51 C 0.5626(16) 1.2252(11) 0.2970(7) 0.063(2) Uani 0.686(11) 1 d D U P E 1
H51 H 0.496553 1.268545 0.285481 0.076 Uiso 0.686(11) 1 calc R U P E 1
C52 C 0.5671(15) 1.2272(12) 0.3611(7) 0.069(3) Uani 0.686(11) 1 d D U P E 1
H52A H 0.486443 1.193603 0.368887 0.083 Uiso 0.686(11) 1 calc R U P E 1
H52B H 0.577640 1.302000 0.383733 0.083 Uiso 0.686(11) 1 calc R U P E 1
C1 C 0.9563(8) 0.8755(6) 0.3182(3) 0.051(2) Uani 1 1 d . . . . .
C2 C 0.9462(8) 0.8625(6) 0.3758(3) 0.0457(19) Uani 1 1 d . . . . .
C3 C 1.0630(8) 0.9065(6) 0.4132(4) 0.050(2) Uani 1 1 d . . . . .
C4 C 1.1094(10) 0.9176(7) 0.4721(4) 0.063(2) Uani 1 1 d . . . . .
H4 H 1.058752 0.892371 0.498021 0.075 Uiso 1 1 calc R U . . .
C5 C 1.2316(11) 0.9664(8) 0.4915(4) 0.071(3) Uani 1 1 d . . . . .
H5 H 1.262483 0.975026 0.531139 0.085 Uiso 1 1 calc R U . . .
C6 C 1.3088(10) 1.0027(8) 0.4538(5) 0.071(3) Uani 1 1 d . . . . .
H6 H 1.391123 1.034364 0.468342 0.085 Uiso 1 1 calc R U . . .
C7 C 1.2680(9) 0.9934(7) 0.3958(4) 0.060(2) Uani 1 1 d . . . . .
H7 H 1.320681 1.018318 0.370480 0.071 Uiso 1 1 calc R U . . .
C8 C 1.1436(8) 0.9449(7) 0.3756(4) 0.051(2) Uani 1 1 d . . . . .
C9 C 1.1325(8) 0.9531(7) 0.2697(4) 0.054(2) Uani 1 1 d . . . . .
H9A H 1.085188 0.910492 0.233174 0.065 Uiso 1 1 calc R U . . .
H9B H 1.220529 0.936277 0.269624 0.065 Uiso 1 1 calc R U . . .
C10 C 1.1281(9) 1.0724(7) 0.2719(4) 0.061(2) Uani 1 1 d . . . . .
H10A H 1.039474 1.087274 0.268065 0.074 Uiso 1 1 calc R U . . .
H10B H 1.167328 1.114352 0.310276 0.074 Uiso 1 1 calc R U . . .
C16 C 0.8374(8) 0.8099(6) 0.3927(3) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.836705 0.807253 0.432296 0.057 Uiso 1 1 calc R U . . .
C17 C 0.6251(8) 0.7114(6) 0.3773(3) 0.0456(19) Uani 1 1 d . . . . .
C18 C 0.5120(9) 0.7714(7) 0.3657(5) 0.068(3) Uani 1 1 d . . . . .
H18A H 0.501744 0.774076 0.324273 0.082 Uiso 1 1 calc R U . . .
H18B H 0.525663 0.845272 0.389680 0.082 Uiso 1 1 calc R U . . .
C19 C 0.6044(9) 0.5934(6) 0.3418(4) 0.062(2) Uani 1 1 d . . . . .
H19A H 0.596050 0.590903 0.299635 0.074 Uiso 1 1 calc R U . . .
H19B H 0.677417 0.555834 0.350547 0.074 Uiso 1 1 calc R U . . .
C20 C 0.6412(9) 0.7083(7) 0.4427(4) 0.063(3) Uani 1 1 d . . . . .
H20A H 0.657907 0.781694 0.467115 0.076 Uiso 1 1 calc R U . . .
H20B H 0.713490 0.669116 0.450170 0.076 Uiso 1 1 calc R U . . .
C21 C 0.3899(11) 0.7116(9) 0.3816(6) 0.084(3) Uani 1 1 d . . . . .
H21 H 0.315094 0.748895 0.373480 0.101 Uiso 1 1 calc R U . . .
C22 C 0.3733(11) 0.5965(10) 0.3438(5) 0.094(4) Uani 1 1 d . . . . .
H22A H 0.294551 0.558936 0.351024 0.113 Uiso 1 1 calc R U . . .
H22B H 0.367482 0.597934 0.302152 0.113 Uiso 1 1 calc R U . . .
C23 C 0.4833(11) 0.5376(7) 0.3582(5) 0.077(3) Uani 1 1 d . . . . .
H23 H 0.469202 0.462492 0.334619 0.092 Uiso 1 1 calc R U . . .
C24 C 0.4994(11) 0.5373(8) 0.4223(5) 0.079(3) Uani 1 1 d . . . . .
H24A H 0.572882 0.499818 0.430452 0.095 Uiso 1 1 calc R U . . .
H24B H 0.424360 0.499046 0.432505 0.095 Uiso 1 1 calc R U . . .
C25 C 0.5182(12) 0.6517(8) 0.4590(5) 0.079(3) Uani 1 1 d . . . . .
H25 H 0.528031 0.651277 0.501243 0.094 Uiso 1 1 calc R U . . .
C26 C 0.4083(11) 0.7122(9) 0.4466(6) 0.089(4) Uani 1 1 d . . . . .
H26A H 0.423793 0.786534 0.469918 0.106 Uiso 1 1 calc R U . . .
H26B H 0.331229 0.678975 0.458065 0.106 Uiso 1 1 calc R U . . .
C27 C 0.5614(8) 0.6843(6) 0.2024(4) 0.052(2) Uani 1 1 d . . . . .
C28 C 0.4797(8) 0.7624(6) 0.1959(4) 0.050(2) Uani 1 1 d . . . . .
C29 C 0.3660(8) 0.7129(7) 0.1593(4) 0.054(2) Uani 1 1 d . . . . .
C30 C 0.2579(10) 0.7500(8) 0.1366(4) 0.073(3) Uani 1 1 d . . . . .
H30 H 0.247962 0.823732 0.145313 0.088 Uiso 1 1 calc R U . . .
C31 C 0.1626(11) 0.6744(11) 0.1000(5) 0.089(3) Uani 1 1 d . . . . .
H31 H 0.088133 0.697671 0.085117 0.107 Uiso 1 1 calc R U . . .
C32 C 0.1805(12) 0.5654(11) 0.0865(5) 0.090(4) Uani 1 1 d . . . . .
H32 H 0.118298 0.516446 0.061416 0.108 Uiso 1 1 calc R U . . .
C33 C 0.2856(10) 0.5278(8) 0.1085(4) 0.071(3) Uani 1 1 d . . . . .
H33 H 0.294521 0.453935 0.099927 0.085 Uiso 1 1 calc R U . . .
C34 C 0.3799(9) 0.6020(6) 0.1444(4) 0.056(2) Uani 1 1 d . . . . .
C42 C 0.5094(8) 0.8761(6) 0.2222(3) 0.0459(19) Uani 1 1 d . . . . .
H42 H 0.448265 0.922531 0.216494 0.055 Uiso 1 1 calc R U . . .
C43A C 0.639(3) 1.0358(12) 0.2816(11) 0.054(2) Uani 0.314(11) 1 d D U P E 2
C44A C 0.518(2) 1.0877(18) 0.2893(13) 0.061(3) Uani 0.314(11) 1 d D U P E 2
H44C H 0.468267 1.054761 0.315071 0.073 Uiso 0.314(11) 1 calc R U P E 2
H44D H 0.467801 1.075875 0.251072 0.073 Uiso 0.314(11) 1 calc R U P E 2
C45A C 0.715(3) 1.0528(16) 0.3413(11) 0.064(3) Uani 0.314(11) 1 d D U P E 2
H45C H 0.795579 1.021808 0.335981 0.077 Uiso 0.314(11) 1 calc R U P E 2
H45D H 0.668280 1.014056 0.365682 0.077 Uiso 0.314(11) 1 calc R U P E 2
C46A C 0.714(3) 1.0935(17) 0.2419(11) 0.062(3) Uani 0.314(11) 1 d D U P E 2
H46C H 0.661075 1.089066 0.205025 0.075 Uiso 0.314(11) 1 calc R U P E 2
H46D H 0.789518 1.057458 0.232343 0.075 Uiso 0.314(11) 1 calc R U P E 2
C47A C 0.548(3) 1.213(2) 0.3170(14) 0.065(3) Uani 0.314(11) 1 d D U P E 2
H47A H 0.468357 1.248082 0.320875 0.079 Uiso 0.314(11) 1 calc R U P E 2
C48A C 0.618(3) 1.221(2) 0.3772(11) 0.068(3) Uani 0.314(11) 1 d D U P E 2
H48C H 0.563440 1.184497 0.399870 0.081 Uiso 0.314(11) 1 calc R U P E 2
H48D H 0.633410 1.297098 0.398086 0.081 Uiso 0.314(11) 1 calc R U P E 2
C49A C 0.743(3) 1.1725(17) 0.3741(12) 0.067(3) Uani 0.314(11) 1 d D U P E 2
H49A H 0.789431 1.181633 0.413510 0.080 Uiso 0.314(11) 1 calc R U P E 2
C50A C 0.821(2) 1.222(2) 0.3329(14) 0.069(3) Uani 0.314(11) 1 d D U P E 2
H50C H 0.846228 1.297833 0.351585 0.082 Uiso 0.314(11) 1 calc R U P E 2
H50D H 0.898418 1.186003 0.328170 0.082 Uiso 0.314(11) 1 calc R U P E 2
C51A C 0.754(3) 1.2141(19) 0.2731(12) 0.067(3) Uani 0.314(11) 1 d D U P E 2
H51A H 0.807757 1.249194 0.249099 0.081 Uiso 0.314(11) 1 calc R U P E 2
C52A C 0.629(3) 1.261(2) 0.2774(14) 0.068(4) Uani 0.314(11) 1 d D U P E 2
H52C H 0.583590 1.247961 0.238046 0.082 Uiso 0.314(11) 1 calc R U P E 2
H52D H 0.645002 1.339235 0.292840 0.082 Uiso 0.314(11) 1 calc R U P E 2
C11A C 1.142(3) 1.059(2) 0.1652(7) 0.074(4) Uani 0.48(5) 1 d D U P C 2
H11C H 1.056682 1.079773 0.157980 0.089 Uiso 0.48(5) 1 calc R U P C 2
H11D H 1.135948 0.980794 0.158642 0.089 Uiso 0.48(5) 1 calc R U P C 2
C12A C 1.227(4) 1.0951(19) 0.1222(10) 0.081(4) Uani 0.48(5) 1 d D U P C 2
H12C H 1.311277 1.072338 0.128328 0.098 Uiso 0.48(5) 1 calc R U P C 2
H12D H 1.191355 1.061251 0.081783 0.098 Uiso 0.48(5) 1 calc R U P C 2
C13A C 1.236(4) 1.217(2) 0.1315(10) 0.085(4) Uani 0.48(5) 1 d D U P C 2
H13C H 1.157131 1.236966 0.114691 0.101 Uiso 0.48(5) 1 calc R U P C 2
H13D H 1.304527 1.239705 0.110044 0.101 Uiso 0.48(5) 1 calc R U P C 2
C14A C 1.262(3) 1.2776(19) 0.1963(10) 0.084(4) Uani 0.48(5) 1 d D U P C 2
H14C H 1.352708 1.282434 0.208490 0.101 Uiso 0.48(5) 1 calc R U P C 2
H14D H 1.238781 1.350964 0.200042 0.101 Uiso 0.48(5) 1 calc R U P C 2
C15A C 1.190(3) 1.2250(12) 0.2375(11) 0.078(4) Uani 0.48(5) 1 d D U P C 2
H15C H 1.225545 1.257156 0.278065 0.094 Uiso 0.48(5) 1 calc R U P C 2
H15D H 1.101248 1.240921 0.233961 0.094 Uiso 0.48(5) 1 calc R U P C 2
C35A C 0.547(3) 0.484369 0.1663(15) 0.067(3) Uani 0.329(14) 1 d D U P D 2
H35C H 0.484765 0.432903 0.176517 0.080 Uiso 0.329(14) 1 calc R U P D 2
H35D H 0.622831 0.493398 0.194206 0.080 Uiso 0.329(14) 1 calc R U P D 2
C36A C 0.581(3) 0.439(2) 0.1042(14) 0.078(3) Uani 0.329(14) 1 d D U P D 2
H36C H 0.503385 0.408909 0.078437 0.093 Uiso 0.329(14) 1 calc R U P D 2
H36D H 0.620830 0.497311 0.089230 0.093 Uiso 0.329(14) 1 calc R U P D 2
C37A C 0.696(4) 0.333(3) 0.0394(10) 0.122(4) Uani 0.329(14) 1 d D U P D 2
H37C H 0.703774 0.399883 0.025631 0.146 Uiso 0.329(14) 1 calc R U P D 2
H37D H 0.629215 0.283174 0.013865 0.146 Uiso 0.329(14) 1 calc R U P D 2
C38A C 0.827(3) 0.282(3) 0.0388(19) 0.129(4) Uani 0.329(14) 1 d D U P D 2
H38C H 0.862931 0.278398 0.001576 0.155 Uiso 0.329(14) 1 calc R U P D 2
H38D H 0.888120 0.321237 0.071436 0.155 Uiso 0.329(14) 1 calc R U P D 2
C39A C 0.780(5) 0.166(3) 0.0467(17) 0.129(4) Uani 0.329(14) 1 d D U P D 2
H39C H 0.708075 0.132870 0.017864 0.155 Uiso 0.329(14) 1 calc R U P D 2
H39D H 0.848304 0.119500 0.042691 0.155 Uiso 0.329(14) 1 calc R U P D 2
C40A C 0.740(4) 0.190(3) 0.1108(16) 0.128(4) Uani 0.329(14) 1 d D U P D 2
H40C H 0.808671 0.232592 0.138617 0.154 Uiso 0.329(14) 1 calc R U P D 2
H40D H 0.719538 0.122177 0.122488 0.154 Uiso 0.329(14) 1 calc R U P D 2
C41A C 0.619(4) 0.2537(18) 0.1097(19) 0.121(4) Uani 0.329(14) 1 d D U P D 2
H41C H 0.555738 0.216884 0.077252 0.145 Uiso 0.329(14) 1 calc R U P D 2
H41D H 0.580947 0.261539 0.146721 0.145 Uiso 0.329(14) 1 calc R U P D 2
C53A C 0.913(3) 0.5624(19) 0.1881(8) 0.099(4) Uani 0.493(11) 1 d D U P B 2
H53C H 0.969533 0.605958 0.169697 0.119 Uiso 0.493(11) 1 calc R U P B 2
H53D H 0.836446 0.535451 0.161047 0.119 Uiso 0.493(11) 1 calc R U P B 2
C54A C 0.978(3) 0.4700(19) 0.2025(10) 0.106(4) Uani 0.493(11) 1 d D U P B 2
H54C H 1.048499 0.454230 0.178580 0.127 Uiso 0.493(11) 1 calc R U P B 2
H54D H 0.918759 0.405142 0.196001 0.127 Uiso 0.493(11) 1 calc R U P B 2
C55A C 1.029(3) 0.512(2) 0.2704(11) 0.104(4) Uani 0.493(11) 1 d D U P B 2
H55C H 0.996325 0.463677 0.293754 0.125 Uiso 0.493(11) 1 calc R U P B 2
H55D H 1.121232 0.521542 0.276420 0.125 Uiso 0.493(11) 1 calc R U P B 2
C56A C 0.983(2) 0.6009(18) 0.2825(10) 0.096(3) Uani 0.493(11) 1 d D U P B 2
H56C H 1.053457 0.657219 0.287034 0.115 Uiso 0.493(11) 1 calc R U P B 2
H56D H 0.951895 0.607947 0.321143 0.115 Uiso 0.493(11) 1 calc R U P B 2
C57A C 0.846(3) 0.816(4) 0.1633(9) 0.067(4) Uani 0.32(4) 1 d D U P A 2
H57C H 0.890349 0.888517 0.177262 0.081 Uiso 0.32(4) 1 calc R U P A 2
H57D H 0.913161 0.768357 0.157171 0.081 Uiso 0.32(4) 1 calc R U P A 2
C58A C 0.656(4) 0.905(4) 0.091(2) 0.096(8) Uani 0.32(4) 1 d D U P A 2
H58D H 0.623207 0.904739 0.050733 0.144 Uiso 0.32(4) 1 calc R U P A 2
H58E H 0.588705 0.879696 0.110883 0.144 Uiso 0.32(4) 1 calc R U P A 2
H58F H 0.689430 0.977514 0.111070 0.144 Uiso 0.32(4) 1 calc R U P A 2
C59A C 0.896(3) 0.853(4) 0.0395(16) 0.095(8) Uani 0.32(4) 1 d D U P A 2
H59D H 0.851776 0.848823 0.001278 0.143 Uiso 0.32(4) 1 calc R U P A 2
H59E H 0.935382 0.925204 0.056044 0.143 Uiso 0.32(4) 1 calc R U P A 2
H59F H 0.961177 0.803423 0.035320 0.143 Uiso 0.32(4) 1 calc R U P A 2
C60A C 0.708(6) 0.679(2) 0.0520(17) 0.093(8) Uani 0.32(4) 1 d D U P A 2
H60D H 0.674928 0.678093 0.012136 0.139 Uiso 0.32(4) 1 calc R U P A 2
H60E H 0.769538 0.627568 0.051281 0.139 Uiso 0.32(4) 1 calc R U P A 2
H60F H 0.639082 0.660667 0.073644 0.139 Uiso 0.32(4) 1 calc R U P A 2
C1A C 0.855(5) 1.685(4) 0.576(2) 0.22(2) Uani 0.5 1 d D U P F -1
H1AA H 0.839333 1.751419 0.564855 0.331 Uiso 0.5 1 calc R U P F -1
H1AB H 0.909867 1.701187 0.612614 0.331 Uiso 0.5 1 calc R U P F -1
H1AC H 0.774904 1.648303 0.581460 0.331 Uiso 0.5 1 calc R U P F -1
C1B C 0.917(5) 1.613(4) 0.528(2) 0.25(2) Uani 0.5 1 d D U P F -1
H1BA H 0.853654 1.582245 0.494590 0.299 Uiso 0.5 1 calc R U P F -1
H1BB H 0.982262 1.657447 0.514248 0.299 Uiso 0.5 1 calc R U P F -1
C1C C 0.979(5) 1.522(4) 0.5474(19) 0.240(18) Uani 0.5 1 d D U P F -1
H1CA H 1.058011 1.551570 0.571923 0.288 Uiso 0.5 1 calc R U P F -1
H1CB H 0.922440 1.491121 0.571637 0.288 Uiso 0.5 1 calc R U P F -1
C1D C 1.006(4) 1.433(3) 0.496(2) 0.223(17) Uani 0.5 1 d D U P F -1
H1DA H 0.930297 1.413167 0.468253 0.267 Uiso 0.5 1 calc R U P F -1
H1DB H 1.022497 1.369716 0.511622 0.267 Uiso 0.5 1 calc R U P F -1
C1E C 1.117(4) 1.461(3) 0.464(3) 0.209(17) Uani 0.5 1 d D U P F -1
H1EA H 1.192660 1.484546 0.492368 0.251 Uiso 0.5 1 calc R U P F -1
H1EB H 1.099013 1.520441 0.446262 0.251 Uiso 0.5 1 calc R U P F -1
C1F C 1.147(6) 1.367(4) 0.416(3) 0.21(2) Uani 0.5 1 d D U P F -1
H1FA H 1.104500 1.343065 0.376320 0.315 Uiso 0.5 1 d R U P F -1
H1FB H 1.138080 1.308385 0.435860 0.315 Uiso 0.5 1 d R U P F -1
H1FC H 1.235800 1.386925 0.414250 0.315 Uiso 0.5 1 d R U P F -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
Er1 C57 2.354(10) . ?
Er1 O1 2.392(7) . ?
Er1 N3 2.560(6) . ?
Er1 N6 2.435(6) . ?
Er1 C1 2.474(8) . ?
Er1 C27 2.459(8) . ?
Er1 C57A 2.360(16) . ?
Si1 C57 1.793(10) . ?
Si1 C58 1.821(13) . ?
Si1 C59 1.851(12) . ?
Si1 C60 1.823(12) . ?
Si1 C57A 1.807(13) . ?
Si1 C58A 1.838(15) . ?
Si1 C59A 1.812(14) . ?
Si1 C60A 1.832(15) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
O1 C53 1.443(15) . ?
O1 C56 1.414(14) . ?
O1 C53A 1.426(15) . ?
O1 C56A 1.457(15) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.48(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.59(2) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.28(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
N1 C1 1.379(10) . ?
N1 C8 1.374(10) . ?
N1 C9 1.446(9) . ?
N2 C11 1.457(14) . ?
N2 C15 1.454(14) . ?
N2 C10 1.440(10) . ?
N2 C11A 1.447(14) . ?
N2 C15A 1.457(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.516(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.520(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.536(15) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.529(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N3 C16 1.303(10) . ?
N3 C17 1.496(9) . ?
N4 C35 1.448(13) . ?
N4 C27 1.372(10) . ?
N4 C34 1.370(11) . ?
N4 C35A 1.449(17) . ?
N5 C36 1.450(13) . ?
N5 C37 1.424(14) . ?
N5 C41 1.420(14) . ?
N5 C36A 1.439(16) . ?
N5 C37A 1.474(16) . ?
N5 C41A 1.408(16) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.522(14) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.587(17) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.544(16) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.530(16) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.564(16) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
N6 C43 1.489(11) . ?
N6 C42 1.290(10) . ?
N6 C43A 1.489(15) . ?
C43 C44 1.499(17) . ?
C43 C45 1.506(18) . ?
C43 C46 1.526(17) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C47 1.580(16) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C49 1.533(13) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C51 1.558(16) . ?
C47 H47 0.9800 . ?
C47 C48 1.51(2) . ?
C47 C52 1.514(19) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.505(14) . ?
C49 H49 0.9800 . ?
C49 C50 1.500(14) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.497(19) . ?
C51 H51 0.9800 . ?
C51 C52 1.482(19) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C1 C2 1.399(11) . ?
C2 C3 1.441(11) . ?
C2 C16 1.410(10) . ?
C3 C4 1.387(11) . ?
C3 C8 1.406(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.357(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.400(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.511(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C16 H16 0.9300 . ?
C17 C18 1.505(12) . ?
C17 C19 1.530(10) . ?
C17 C20 1.524(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C21 1.557(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C23 1.529(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C25 1.550(13) . ?
C21 H21 0.9800 . ?
C21 C22 1.515(16) . ?
C21 C26 1.506(16) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.488(16) . ?
C23 H23 0.9800 . ?
C23 C24 1.487(15) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.500(14) . ?
C25 H25 0.9800 . ?
C25 C26 1.487(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.392(12) . ?
C28 C29 1.423(12) . ?
C28 C42 1.434(10) . ?
C29 C30 1.380(13) . ?
C29 C34 1.397(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.411(14) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(16) . ?
C32 H32 0.9300 . ?
C32 C33 1.350(15) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(12) . ?
C42 H42 0.9300 . ?
C43A C44A 1.49(2) . ?
C43A C45A 1.51(2) . ?
C43A C46A 1.53(2) . ?
C44A H44C 0.9700 . ?
C44A H44D 0.9700 . ?
C44A C47A 1.58(2) . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C45A C49A 1.533(16) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C46A C51A 1.55(2) . ?
C47A H47A 0.9800 . ?
C47A C48A 1.50(3) . ?
C47A C52A 1.50(2) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C48A C49A 1.508(16) . ?
C49A H49A 0.9800 . ?
C49A C50A 1.520(17) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C50A C51A 1.49(2) . ?
C51A H51A 0.9800 . ?
C51A C52A 1.49(2) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.516(14) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.509(14) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.520(14) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.510(14) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C36A 1.516(19) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C37A C38A 1.571(19) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C38A C39A 1.566(19) . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C39A C40A 1.553(18) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.570(19) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C53A C54A 1.50(2) . ?
C54A H54C 0.9700 . ?
C54A H54D 0.9700 . ?
C54A C55A 1.58(2) . ?
C55A H55C 0.9700 . ?
C55A H55D 0.9700 . ?
C55A C56A 1.24(2) . ?
C56A H56C 0.9700 . ?
C56A H56D 0.9700 . ?
C57A H57C 0.9700 . ?
C57A H57D 0.9700 . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C1B 1.514(14) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C1C 1.508(14) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C C1D 1.508(14) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1D C1E 1.508(14) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1E C1F 1.513(14) . ?
C1F H1FA 0.9601 . ?
C1F H1FB 0.9599 . ?
C1F H1FC 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
C57 Er1 O1 93.0(6) . . ?
C57 Er1 N3 166.3(4) . . ?
C57 Er1 N6 90.9(6) . . ?
C57 Er1 C1 95.8(4) . . ?
C57 Er1 C27 96.4(4) . . ?
O1 Er1 N3 85.5(2) . . ?
O1 Er1 N6 169.4(2) . . ?
O1 Er1 C1 84.1(3) . . ?
O1 Er1 C27 96.3(3) . . ?
N6 Er1 N3 93.0(2) . . ?
N6 Er1 C1 105.4(3) . . ?
N6 Er1 C27 73.4(3) . . ?
C1 Er1 N3 70.5(2) . . ?
C27 Er1 N3 97.3(2) . . ?
C27 Er1 C1 167.7(3) . . ?
C57A Er1 O1 91.1(13) . . ?
C57A Er1 N3 165.9(6) . . ?
C57A Er1 N6 92.7(13) . . ?
C57A Er1 C1 95.6(7) . . ?
C57A Er1 C27 96.7(7) . . ?
C57 Si1 C58 111.9(8) . . ?
C57 Si1 C59 114.0(8) . . ?
C57 Si1 C60 110.0(9) . . ?
C58 Si1 C59 106.3(9) . . ?
C58 Si1 C60 110.4(9) . . ?
C60 Si1 C59 103.8(9) . . ?
C57A Si1 C58A 109.3(15) . . ?
C57A Si1 C59A 117.8(15) . . ?
C57A Si1 C60A 109.0(15) . . ?
C59A Si1 C58A 107.8(16) . . ?
C59A Si1 C60A 106.9(15) . . ?
C60A Si1 C58A 105.4(16) . . ?
Er1 C57 H57A 102.1 . . ?
Er1 C57 H57B 102.1 . . ?
Si1 C57 Er1 139.7(9) . . ?
Si1 C57 H57A 102.1 . . ?
Si1 C57 H57B 102.1 . . ?
H57A C57 H57B 104.8 . . ?
Si1 C58 H58A 109.5 . . ?
Si1 C58 H58B 109.5 . . ?
Si1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si1 C60 H60A 109.5 . . ?
Si1 C60 H60B 109.5 . . ?
Si1 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C53 O1 Er1 117.8(9) . . ?
C56 O1 Er1 132.3(9) . . ?
C56 O1 C53 104.1(12) . . ?
C53A O1 Er1 123.4(9) . . ?
C53A O1 C56A 98.8(13) . . ?
C56A O1 Er1 131.2(10) . . ?
O1 C53 H53A 110.4 . . ?
O1 C53 H53B 110.4 . . ?
O1 C53 C54 106.7(14) . . ?
H53A C53 H53B 108.6 . . ?
C54 C53 H53A 110.4 . . ?
C54 C53 H53B 110.4 . . ?
C53 C54 H54A 111.0 . . ?
C53 C54 H54B 111.0 . . ?
C53 C54 C55 103.7(15) . . ?
H54A C54 H54B 109.0 . . ?
C55 C54 H54A 111.0 . . ?
C55 C54 H54B 111.0 . . ?
C54 C55 H55A 111.6 . . ?
C54 C55 H55B 111.6 . . ?
H55A C55 H55B 109.4 . . ?
C56 C55 C54 101.0(17) . . ?
C56 C55 H55A 111.6 . . ?
C56 C55 H55B 111.6 . . ?
O1 C56 H56A 108.3 . . ?
O1 C56 H56B 108.3 . . ?
C55 C56 O1 115.9(17) . . ?
C55 C56 H56A 108.3 . . ?
C55 C56 H56B 108.3 . . ?
H56A C56 H56B 107.4 . . ?
C1 N1 C9 124.6(7) . . ?
C8 N1 C1 112.0(7) . . ?
C8 N1 C9 123.3(7) . . ?
C15 N2 C11 110.6(14) . . ?
C10 N2 C11 107.0(11) . . ?
C10 N2 C15 112.7(11) . . ?
C10 N2 C11A 117.2(12) . . ?
C10 N2 C15A 106.7(11) . . ?
C11A N2 C15A 109.3(14) . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
N2 C11 C12 111.8(13) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C11 C12 C13 108.7(15) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
C12 C13 C14 108.0(15) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
C13 C14 H14A 110.4 . . ?
C13 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
C15 C14 C13 106.5(16) . . ?
C15 C14 H14A 110.4 . . ?
C15 C14 H14B 110.4 . . ?
N2 C15 C14 110.0(14) . . ?
N2 C15 H15A 109.7 . . ?
N2 C15 H15B 109.7 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C16 N3 Er1 111.2(5) . . ?
C16 N3 C17 120.6(6) . . ?
C17 N3 Er1 128.2(5) . . ?
C27 N4 C35 124.6(11) . . ?
C27 N4 C35A 122.9(14) . . ?
C34 N4 C35 122.7(10) . . ?
C34 N4 C27 112.3(7) . . ?
C34 N4 C35A 124.6(14) . . ?
C37 N5 C36 111.0(11) . . ?
C41 N5 C36 109.6(13) . . ?
C41 N5 C37 112.6(13) . . ?
C36A N5 C37A 102.9(16) . . ?
C41A N5 C36A 118.6(19) . . ?
C41A N5 C37A 104(2) . . ?
N4 C35 H35A 109.4 . . ?
N4 C35 H35B 109.4 . . ?
N4 C35 C36 111.1(10) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
N5 C36 C35 110.9(11) . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
N5 C37 H37A 109.6 . . ?
N5 C37 H37B 109.6 . . ?
N5 C37 C38 110.1(14) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C37 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C39 C38 C37 106.3(17) . . ?
C39 C38 H38A 110.5 . . ?
C39 C38 H38B 110.5 . . ?
C38 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 C38 105.8(17) . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
C39 C40 H40A 111.3 . . ?
C39 C40 H40B 111.3 . . ?
C39 C40 C41 102.4(16) . . ?
H40A C40 H40B 109.2 . . ?
C41 C40 H40A 111.3 . . ?
C41 C40 H40B 111.3 . . ?
N5 C41 C40 112.3(15) . . ?
N5 C41 H41A 109.2 . . ?
N5 C41 H41B 109.2 . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C43 N6 Er1 129.3(7) . . ?
C42 N6 Er1 111.1(5) . . ?
C42 N6 C43 119.5(8) . . ?
C42 N6 C43A 121.2(12) . . ?
C43A N6 Er1 127.5(11) . . ?
N6 C43 C44 107.0(10) . . ?
N6 C43 C45 107.0(10) . . ?
N6 C43 C46 116.3(10) . . ?
C44 C43 C45 110.9(12) . . ?
C44 C43 C46 107.9(11) . . ?
C45 C43 C46 107.7(11) . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C43 C44 C47 110.3(10) . . ?
H44A C44 H44B 108.1 . . ?
C47 C44 H44A 109.6 . . ?
C47 C44 H44B 109.6 . . ?
C43 C45 H45A 109.2 . . ?
C43 C45 H45B 109.2 . . ?
C43 C45 C49 112.0(10) . . ?
H45A C45 H45B 107.9 . . ?
C49 C45 H45A 109.2 . . ?
C49 C45 H45B 109.2 . . ?
C43 C46 H46A 109.4 . . ?
C43 C46 H46B 109.4 . . ?
C43 C46 C51 111.0(10) . . ?
H46A C46 H46B 108.0 . . ?
C51 C46 H46A 109.4 . . ?
C51 C46 H46B 109.4 . . ?
C44 C47 H47 111.2 . . ?
C48 C47 C44 106.2(12) . . ?
C48 C47 H47 111.2 . . ?
C48 C47 C52 112.9(13) . . ?
C52 C47 C44 103.9(11) . . ?
C52 C47 H47 111.2 . . ?
C47 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 C47 113.2(12) . . ?
C49 C48 H48A 108.9 . . ?
C49 C48 H48B 108.9 . . ?
C45 C49 H49 111.2 . . ?
C48 C49 C45 105.2(11) . . ?
C48 C49 H49 111.2 . . ?
C50 C49 C45 108.0(11) . . ?
C50 C49 C48 109.9(11) . . ?
C50 C49 H49 111.2 . . ?
C49 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 C49 113.3(12) . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C46 C51 H51 110.8 . . ?
C50 C51 C46 106.6(11) . . ?
C50 C51 H51 110.8 . . ?
C52 C51 C46 105.8(11) . . ?
C52 C51 C50 111.8(13) . . ?
C52 C51 H51 110.8 . . ?
C47 C52 H52A 109.1 . . ?
C47 C52 H52B 109.1 . . ?
C51 C52 C47 112.6(12) . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
N1 C1 Er1 143.3(6) . . ?
N1 C1 C2 104.9(7) . . ?
C2 C1 Er1 111.0(6) . . ?
C1 C2 C3 110.2(7) . . ?
C1 C2 C16 123.4(7) . . ?
C16 C2 C3 126.3(7) . . ?
C4 C3 C2 136.9(8) . . ?
C4 C3 C8 118.4(8) . . ?
C8 C3 C2 104.7(7) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(9) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(9) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(10) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 121.3 . . ?
C6 C7 C8 117.3(9) . . ?
C8 C7 H7 121.3 . . ?
N1 C8 C3 108.1(7) . . ?
N1 C8 C7 129.8(8) . . ?
C7 C8 C3 122.0(8) . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
N1 C9 C10 111.3(7) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
N2 C10 C9 113.5(7) . . ?
N2 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N3 C16 C2 123.7(7) . . ?
N3 C16 H16 118.1 . . ?
C2 C16 H16 118.1 . . ?
N3 C17 C18 107.3(6) . . ?
N3 C17 C19 107.1(6) . . ?
N3 C17 C20 115.1(7) . . ?
C18 C17 C19 111.1(8) . . ?
C18 C17 C20 109.6(7) . . ?
C20 C17 C19 106.6(7) . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
C17 C18 C21 109.0(7) . . ?
H18A C18 H18B 108.3 . . ?
C21 C18 H18A 109.9 . . ?
C21 C18 H18B 109.9 . . ?
C17 C19 H19A 109.8 . . ?
C17 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C23 C19 C17 109.3(7) . . ?
C23 C19 H19A 109.8 . . ?
C23 C19 H19B 109.8 . . ?
C17 C20 H20A 109.7 . . ?
C17 C20 H20B 109.7 . . ?
C17 C20 C25 109.8(8) . . ?
H20A C20 H20B 108.2 . . ?
C25 C20 H20A 109.7 . . ?
C25 C20 H20B 109.7 . . ?
C18 C21 H21 109.9 . . ?
C22 C21 C18 108.1(9) . . ?
C22 C21 H21 109.9 . . ?
C26 C21 C18 108.1(10) . . ?
C26 C21 H21 109.9 . . ?
C26 C21 C22 110.9(9) . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.2(9) . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C19 C23 H23 109.1 . . ?
C22 C23 C19 108.4(9) . . ?
C22 C23 H23 109.1 . . ?
C24 C23 C19 109.4(9) . . ?
C24 C23 C22 111.6(10) . . ?
C24 C23 H23 109.1 . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C23 C24 C25 109.8(8) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C20 C25 H25 109.6 . . ?
C24 C25 C20 107.9(8) . . ?
C24 C25 H25 109.6 . . ?
C26 C25 C20 108.9(8) . . ?
C26 C25 C24 111.1(10) . . ?
C26 C25 H25 109.6 . . ?
C21 C26 H26A 109.6 . . ?
C21 C26 H26B 109.6 . . ?
C25 C26 C21 110.3(9) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
N4 C27 Er1 147.6(6) . . ?
N4 C27 C28 104.6(7) . . ?
C28 C27 Er1 106.9(5) . . ?
C27 C28 C29 110.2(7) . . ?
C27 C28 C42 123.8(8) . . ?
C29 C28 C42 126.0(8) . . ?
C30 C29 C28 135.2(9) . . ?
C30 C29 C34 119.3(8) . . ?
C34 C29 C28 105.5(8) . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.0(10) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(12) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 122.1(10) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.5(10) . . ?
C34 C33 H33 120.7 . . ?
N4 C34 C29 107.3(7) . . ?
N4 C34 C33 131.2(9) . . ?
C33 C34 C29 121.4(10) . . ?
N6 C42 C28 123.6(8) . . ?
N6 C42 H42 118.2 . . ?
C28 C42 H42 118.2 . . ?
N6 C43A C44A 112.4(17) . . ?
N6 C43A C45A 109.8(16) . . ?
N6 C43A C46A 109.3(16) . . ?
C44A C43A C45A 109.1(18) . . ?
C44A C43A C46A 106.6(18) . . ?
C45A C43A C46A 109.6(19) . . ?
C43A C44A H44C 109.6 . . ?
C43A C44A H44D 109.6 . . ?
C43A C44A C47A 110.4(17) . . ?
H44C C44A H44D 108.1 . . ?
C47A C44A H44C 109.6 . . ?
C47A C44A H44D 109.6 . . ?
C43A C45A H45C 108.9 . . ?
C43A C45A H45D 108.9 . . ?
C43A C45A C49A 113.4(16) . . ?
H45C C45A H45D 107.7 . . ?
C49A C45A H45C 108.9 . . ?
C49A C45A H45D 108.9 . . ?
C43A C46A H46C 109.5 . . ?
C43A C46A H46D 109.5 . . ?
C43A C46A C51A 110.9(16) . . ?
H46C C46A H46D 108.0 . . ?
C51A C46A H46C 109.5 . . ?
C51A C46A H46D 109.5 . . ?
C44A C47A H47A 110.5 . . ?
C48A C47A C44A 104.6(19) . . ?
C48A C47A H47A 110.5 . . ?
C52A C47A C44A 108.3(19) . . ?
C52A C47A H47A 110.5 . . ?
C52A C47A C48A 112(2) . . ?
C47A C48A H48C 109.0 . . ?
C47A C48A H48D 109.0 . . ?
C47A C48A C49A 113.0(19) . . ?
H48C C48A H48D 107.8 . . ?
C49A C48A H48C 109.0 . . ?
C49A C48A H48D 109.0 . . ?
C45A C49A H49A 112.2 . . ?
C48A C49A C45A 107.9(17) . . ?
C48A C49A H49A 112.2 . . ?
C48A C49A C50A 108.5(17) . . ?
C50A C49A C45A 103.4(16) . . ?
C50A C49A H49A 112.2 . . ?
C49A C50A H50C 108.6 . . ?
C49A C50A H50D 108.6 . . ?
H50C C50A H50D 107.6 . . ?
C51A C50A C49A 114.7(19) . . ?
C51A C50A H50C 108.6 . . ?
C51A C50A H50D 108.6 . . ?
C46A C51A H51A 110.8 . . ?
C50A C51A C46A 109.7(19) . . ?
C50A C51A H51A 110.8 . . ?
C50A C51A C52A 111(2) . . ?
C52A C51A C46A 103.2(19) . . ?
C52A C51A H51A 110.8 . . ?
C47A C52A H52C 109.3 . . ?
C47A C52A H52D 109.3 . . ?
C51A C52A C47A 111.7(19) . . ?
C51A C52A H52C 109.3 . . ?
C51A C52A H52D 109.3 . . ?
H52C C52A H52D 107.9 . . ?
N2 C11A H11C 109.4 . . ?
N2 C11A H11D 109.4 . . ?
N2 C11A C12A 111.3(14) . . ?
H11C C11A H11D 108.0 . . ?
C12A C11A H11C 109.4 . . ?
C12A C11A H11D 109.4 . . ?
C11A C12A H12C 109.6 . . ?
C11A C12A H12D 109.6 . . ?
H12C C12A H12D 108.2 . . ?
C13A C12A C11A 110.1(16) . . ?
C13A C12A H12C 109.6 . . ?
C13A C12A H12D 109.6 . . ?
C12A C13A H13C 108.8 . . ?
C12A C13A H13D 108.8 . . ?
C12A C13A C14A 113.7(16) . . ?
H13C C13A H13D 107.7 . . ?
C14A C13A H13C 108.8 . . ?
C14A C13A H13D 108.8 . . ?
C13A C14A H14C 108.8 . . ?
C13A C14A H14D 108.8 . . ?
H14C C14A H14D 107.7 . . ?
C15A C14A C13A 113.7(16) . . ?
C15A C14A H14C 108.8 . . ?
C15A C14A H14D 108.8 . . ?
N2 C15A C14A 114.0(16) . . ?
N2 C15A H15C 108.7 . . ?
N2 C15A H15D 108.7 . . ?
C14A C15A H15C 108.7 . . ?
C14A C15A H15D 108.7 . . ?
H15C C15A H15D 107.6 . . ?
N4 C35A H35C 109.1 . . ?
N4 C35A H35D 109.1 . . ?
N4 C35A C36A 112.6(19) . . ?
H35C C35A H35D 107.8 . . ?
C36A C35A H35C 109.1 . . ?
C36A C35A H35D 109.1 . . ?
N5 C36A C35A 113.2(19) . . ?
N5 C36A H36C 108.9 . . ?
N5 C36A H36D 108.9 . . ?
C35A C36A H36C 108.9 . . ?
C35A C36A H36D 108.9 . . ?
H36C C36A H36D 107.8 . . ?
N5 C37A H37C 110.6 . . ?
N5 C37A H37D 110.6 . . ?
N5 C37A C38A 106(2) . . ?
H37C C37A H37D 108.7 . . ?
C38A C37A H37C 110.6 . . ?
C38A C37A H37D 110.6 . . ?
C37A C38A H38C 111.8 . . ?
C37A C38A H38D 111.8 . . ?
H38C C38A H38D 109.5 . . ?
C39A C38A C37A 100(2) . . ?
C39A C38A H38C 111.8 . . ?
C39A C38A H38D 111.8 . . ?
C38A C39A H39C 111.1 . . ?
C38A C39A H39D 111.1 . . ?
H39C C39A H39D 109.1 . . ?
C40A C39A C38A 103(2) . . ?
C40A C39A H39C 111.1 . . ?
C40A C39A H39D 111.1 . . ?
C39A C40A H40C 110.5 . . ?
C39A C40A H40D 110.5 . . ?
C39A C40A C41A 106(2) . . ?
H40C C40A H40D 108.7 . . ?
C41A C40A H40C 110.5 . . ?
C41A C40A H40D 110.5 . . ?
N5 C41A C40A 104(2) . . ?
N5 C41A H41C 110.9 . . ?
N5 C41A H41D 110.9 . . ?
C40A C41A H41C 110.9 . . ?
C40A C41A H41D 110.9 . . ?
H41C C41A H41D 108.9 . . ?
O1 C53A H53C 110.4 . . ?
O1 C53A H53D 110.4 . . ?
O1 C53A C54A 106.6(15) . . ?
H53C C53A H53D 108.6 . . ?
C54A C53A H53C 110.4 . . ?
C54A C53A H53D 110.4 . . ?
C53A C54A H54C 111.0 . . ?
C53A C54A H54D 111.0 . . ?
C53A C54A C55A 103.6(16) . . ?
H54C C54A H54D 109.0 . . ?
C55A C54A H54C 111.0 . . ?
C55A C54A H54D 111.0 . . ?
C54A C55A H55C 111.5 . . ?
C54A C55A H55D 111.5 . . ?
H55C C55A H55D 109.3 . . ?
C56A C55A C54A 101.2(17) . . ?
C56A C55A H55C 111.5 . . ?
C56A C55A H55D 111.5 . . ?
O1 C56A H56C 107.2 . . ?
O1 C56A H56D 107.2 . . ?
C55A C56A O1 120.7(18) . . ?
C55A C56A H56C 107.2 . . ?
C55A C56A H56D 107.2 . . ?
H56C C56A H56D 106.8 . . ?
Er1 C57A H57C 102.5 . . ?
Er1 C57A H57D 102.5 . . ?
Si1 C57A Er1 138.2(14) . . ?
Si1 C57A H57C 102.5 . . ?
Si1 C57A H57D 102.5 . . ?
H57C C57A H57D 104.9 . . ?
Si1 C58A H58D 109.5 . . ?
Si1 C58A H58E 109.5 . . ?
Si1 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
Si1 C59A H59D 109.5 . . ?
Si1 C59A H59E 109.5 . . ?
Si1 C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
Si1 C60A H60D 109.5 . . ?
Si1 C60A H60E 109.5 . . ?
Si1 C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1A C1B H1BA 108.8 . . ?
C1A C1B H1BB 108.8 . . ?
H1BA C1B H1BB 107.7 . . ?
C1C C1B C1A 114(2) . . ?
C1C C1B H1BA 108.8 . . ?
C1C C1B H1BB 108.8 . . ?
C1B C1C H1CA 108.9 . . ?
C1B C1C H1CB 108.9 . . ?
H1CA C1C H1CB 107.7 . . ?
C1D C1C C1B 114(2) . . ?
C1D C1C H1CA 108.9 . . ?
C1D C1C H1CB 108.9 . . ?
C1C C1D H1DA 108.4 . . ?
C1C C1D H1DB 108.4 . . ?
C1C C1D C1E 115(2) . . ?
H1DA C1D H1DB 107.5 . . ?
C1E C1D H1DA 108.4 . . ?
C1E C1D H1DB 108.4 . . ?
C1D C1E H1EA 108.9 . . ?
C1D C1E H1EB 108.9 . . ?
C1D C1E C1F 113(2) . . ?
H1EA C1E H1EB 107.7 . . ?
C1F C1E H1EA 108.9 . . ?
C1F C1E H1EB 108.9 . . ?
C1E C1F H1FA 126.8 . . ?
C1E C1F H1FB 100.5 . . ?
C1E C1F H1FC 100.0 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 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
Er1 O1 C53 C54 163.8(17) . . . . ?
Er1 O1 C56 C55 -178.0(19) . . . . ?
Er1 O1 C53A C54A -177.6(15) . . . . ?
Er1 O1 C56A C55A 179(2) . . . . ?
Er1 N3 C16 C2 0.7(10) . . . . ?
Er1 N3 C17 C18 -61.6(8) . . . . ?
Er1 N3 C17 C19 57.8(9) . . . . ?
Er1 N3 C17 C20 176.1(5) . . . . ?
Er1 N6 C43 C44 -73.2(13) . . . . ?
Er1 N6 C43 C45 45.8(14) . . . . ?
Er1 N6 C43 C46 166.2(8) . . . . ?
Er1 N6 C42 C28 7.3(10) . . . . ?
Er1 N6 C43A C44A -164.2(15) . . . . ?
Er1 N6 C43A C45A -43(2) . . . . ?
Er1 N6 C43A C46A 78(2) . . . . ?
Er1 C1 C2 C3 173.5(5) . . . . ?
Er1 C1 C2 C16 -4.4(10) . . . . ?
Er1 C27 C28 C29 169.8(5) . . . . ?
Er1 C27 C28 C42 -9.3(10) . . . . ?
C58 Si1 C57 Er1 42(2) . . . . ?
C59 Si1 C57 Er1 163.0(19) . . . . ?
C60 Si1 C57 Er1 -81(2) . . . . ?
O1 C53 C54 C55 9(3) . . . . ?
O1 C53A C54A C55A -22(3) . . . . ?
C53 O1 C56 C55 -27(3) . . . . ?
C53 C54 C55 C56 -23(3) . . . . ?
C54 C55 C56 O1 31(3) . . . . ?
C56 O1 C53 C54 7(3) . . . . ?
N1 C1 C2 C3 1.5(9) . . . . ?
N1 C1 C2 C16 -176.3(8) . . . . ?
N1 C9 C10 N2 174.2(7) . . . . ?
N2 C11 C12 C13 -57(2) . . . . ?
N2 C11A C12A C13A -60(3) . . . . ?
C11 N2 C15 C14 -61(2) . . . . ?
C11 N2 C10 C9 74.8(16) . . . . ?
C11 C12 C13 C14 60(2) . . . . ?
C12 C13 C14 C15 -62(3) . . . . ?
C13 C14 C15 N2 63(3) . . . . ?
C15 N2 C11 C12 58(2) . . . . ?
C15 N2 C10 C9 -163.5(16) . . . . ?
N3 C17 C18 C21 174.4(8) . . . . ?
N3 C17 C19 C23 -175.2(8) . . . . ?
N3 C17 C20 C25 179.8(7) . . . . ?
N4 C35 C36 N5 178.7(14) . . . . ?
N4 C27 C28 C29 -2.6(9) . . . . ?
N4 C27 C28 C42 178.3(8) . . . . ?
N4 C35A C36A N5 162(2) . . . . ?
N5 C37 C38 C39 59(2) . . . . ?
N5 C37A C38A C39A 74(3) . . . . ?
C35 N4 C27 Er1 10.6(17) . . . . ?
C35 N4 C27 C28 176.9(10) . . . . ?
C35 N4 C34 C29 -176.6(9) . . . . ?
C35 N4 C34 C33 4.9(16) . . . . ?
C36 N5 C37 C38 -178.8(17) . . . . ?
C36 N5 C41 C40 -175.4(15) . . . . ?
C37 N5 C36 C35 -157.4(17) . . . . ?
C37 N5 C41 C40 61(2) . . . . ?
C37 C38 C39 C40 -67(2) . . . . ?
C38 C39 C40 C41 68(2) . . . . ?
C39 C40 C41 N5 -65(2) . . . . ?
C41 N5 C36 C35 77.7(18) . . . . ?
C41 N5 C37 C38 -56(2) . . . . ?
N6 C43 C44 C47 172.7(11) . . . . ?
N6 C43 C45 C49 -175.1(10) . . . . ?
N6 C43 C46 C51 179.9(11) . . . . ?
N6 C43A C44A C47A -177.7(19) . . . . ?
N6 C43A C45A C49A -179.6(18) . . . . ?
N6 C43A C46A C51A -173.4(19) . . . . ?
C43 N6 C42 C28 -176.1(9) . . . . ?
C43 C44 C47 C48 -56.8(16) . . . . ?
C43 C44 C47 C52 62.5(15) . . . . ?
C43 C45 C49 C48 59.2(15) . . . . ?
C43 C45 C49 C50 -58.1(16) . . . . ?
C43 C46 C51 C50 59.6(15) . . . . ?
C43 C46 C51 C52 -59.5(16) . . . . ?
C44 C43 C45 C49 -58.7(14) . . . . ?
C44 C43 C46 C51 59.8(14) . . . . ?
C44 C47 C48 C49 62.9(15) . . . . ?
C44 C47 C52 C51 -65.2(15) . . . . ?
C45 C43 C44 C47 56.3(14) . . . . ?
C45 C43 C46 C51 -60.0(14) . . . . ?
C45 C49 C50 C51 59.2(15) . . . . ?
C46 C43 C44 C47 -61.5(14) . . . . ?
C46 C43 C45 C49 59.2(14) . . . . ?
C46 C51 C52 C47 64.3(15) . . . . ?
C47 C48 C49 C45 -63.7(14) . . . . ?
C47 C48 C49 C50 52.3(16) . . . . ?
C48 C47 C52 C51 49.4(16) . . . . ?
C48 C49 C50 C51 -55.0(16) . . . . ?
C49 C50 C51 C46 -59.8(14) . . . . ?
C49 C50 C51 C52 55.4(15) . . . . ?
C50 C51 C52 C47 -51.3(15) . . . . ?
C52 C47 C48 C49 -50.4(16) . . . . ?
C1 N1 C8 C3 1.5(10) . . . . ?
C1 N1 C8 C7 -179.5(9) . . . . ?
C1 N1 C9 C10 99.5(10) . . . . ?
C1 C2 C3 C4 179.9(10) . . . . ?
C1 C2 C3 C8 -0.7(9) . . . . ?
C1 C2 C16 N3 2.6(13) . . . . ?
C2 C3 C4 C5 -180.0(10) . . . . ?
C2 C3 C8 N1 -0.5(9) . . . . ?
C2 C3 C8 C7 -179.5(8) . . . . ?
C3 C2 C16 N3 -174.8(8) . . . . ?
C3 C4 C5 C6 -1.0(15) . . . . ?
C4 C3 C8 N1 179.1(7) . . . . ?
C4 C3 C8 C7 0.1(12) . . . . ?
C4 C5 C6 C7 0.9(16) . . . . ?
C5 C6 C7 C8 -0.2(14) . . . . ?
C6 C7 C8 N1 -179.1(9) . . . . ?
C6 C7 C8 C3 -0.3(13) . . . . ?
C8 N1 C1 Er1 -169.2(8) . . . . ?
C8 N1 C1 C2 -1.8(10) . . . . ?
C8 N1 C9 C10 -78.5(10) . . . . ?
C8 C3 C4 C5 0.6(13) . . . . ?
C9 N1 C1 Er1 12.5(15) . . . . ?
C9 N1 C1 C2 179.9(7) . . . . ?
C9 N1 C8 C3 179.8(7) . . . . ?
C9 N1 C8 C7 -1.3(14) . . . . ?
C10 N2 C11 C12 -178.8(15) . . . . ?
C10 N2 C15 C14 179.0(14) . . . . ?
C10 N2 C11A C12A -174.0(15) . . . . ?
C10 N2 C15A C14A 175.5(17) . . . . ?
C16 N3 C17 C18 118.3(8) . . . . ?
C16 N3 C17 C19 -122.3(8) . . . . ?
C16 N3 C17 C20 -4.0(10) . . . . ?
C16 C2 C3 C4 -2.4(16) . . . . ?
C16 C2 C3 C8 177.1(8) . . . . ?
C17 N3 C16 C2 -179.2(7) . . . . ?
C17 C18 C21 C22 -58.9(12) . . . . ?
C17 C18 C21 C26 61.2(11) . . . . ?
C17 C19 C23 C22 59.9(11) . . . . ?
C17 C19 C23 C24 -62.1(11) . . . . ?
C17 C20 C25 C24 61.9(11) . . . . ?
C17 C20 C25 C26 -58.8(11) . . . . ?
C18 C17 C19 C23 -58.2(10) . . . . ?
C18 C17 C20 C25 58.8(9) . . . . ?
C18 C21 C22 C23 63.0(12) . . . . ?
C18 C21 C26 C25 -62.5(11) . . . . ?
C19 C17 C18 C21 57.6(10) . . . . ?
C19 C17 C20 C25 -61.5(10) . . . . ?
C19 C23 C24 C25 61.9(12) . . . . ?
C20 C17 C18 C21 -60.0(10) . . . . ?
C20 C17 C19 C23 61.1(10) . . . . ?
C20 C25 C26 C21 61.3(11) . . . . ?
C21 C22 C23 C19 -63.7(11) . . . . ?
C21 C22 C23 C24 56.9(11) . . . . ?
C22 C21 C26 C25 55.8(12) . . . . ?
C22 C23 C24 C25 -58.1(12) . . . . ?
C23 C24 C25 C20 -61.2(12) . . . . ?
C23 C24 C25 C26 58.2(11) . . . . ?
C24 C25 C26 C21 -57.4(11) . . . . ?
C26 C21 C22 C23 -55.4(12) . . . . ?
C27 N4 C35 C36 -88.3(17) . . . . ?
C27 N4 C34 C29 -3.1(10) . . . . ?
C27 N4 C34 C33 178.4(9) . . . . ?
C27 N4 C35A C36A -108(2) . . . . ?
C27 C28 C29 C30 -176.8(10) . . . . ?
C27 C28 C29 C34 0.9(10) . . . . ?
C27 C28 C42 N6 1.8(13) . . . . ?
C28 C29 C30 C31 179.0(10) . . . . ?
C28 C29 C34 N4 1.3(9) . . . . ?
C28 C29 C34 C33 179.9(8) . . . . ?
C29 C28 C42 N6 -177.2(8) . . . . ?
C29 C30 C31 C32 -1.5(16) . . . . ?
C30 C29 C34 N4 179.4(8) . . . . ?
C30 C29 C34 C33 -1.9(14) . . . . ?
C30 C31 C32 C33 1.9(18) . . . . ?
C31 C32 C33 C34 -2.1(17) . . . . ?
C32 C33 C34 N4 -179.5(10) . . . . ?
C32 C33 C34 C29 2.2(15) . . . . ?
C34 N4 C35 C36 84.3(16) . . . . ?
C34 N4 C27 Er1 -162.8(9) . . . . ?
C34 N4 C27 C28 3.5(10) . . . . ?
C34 N4 C35A C36A 67(3) . . . . ?
C34 C29 C30 C31 1.6(14) . . . . ?
C42 N6 C43 C44 110.8(12) . . . . ?
C42 N6 C43 C45 -130.2(11) . . . . ?
C42 N6 C43 C46 -9.8(16) . . . . ?
C42 N6 C43A C44A 21(3) . . . . ?
C42 N6 C43A C45A 142.7(17) . . . . ?
C42 N6 C43A C46A -97(2) . . . . ?
C42 C28 C29 C30 2.2(16) . . . . ?
C42 C28 C29 C34 179.9(8) . . . . ?
C43A N6 C42 C28 -177.3(14) . . . . ?
C43A C44A C47A C48A -63(3) . . . . ?
C43A C44A C47A C52A 57(3) . . . . ?
C43A C45A C49A C48A 54(3) . . . . ?
C43A C45A C49A C50A -61(2) . . . . ?
C43A C46A C51A C50A 52(3) . . . . ?
C43A C46A C51A C52A -66(3) . . . . ?
C44A C43A C45A C49A -56(2) . . . . ?
C44A C43A C46A C51A 65(2) . . . . ?
C44A C47A C48A C49A 63(2) . . . . ?
C44A C47A C52A C51A -62(3) . . . . ?
C45A C43A C44A C47A 60(2) . . . . ?
C45A C43A C46A C51A -53(2) . . . . ?
C45A C49A C50A C51A 61(2) . . . . ?
C46A C43A C44A C47A -58(2) . . . . ?
C46A C43A C45A C49A 60(2) . . . . ?
C46A C51A C52A C47A 65(2) . . . . ?
C47A C48A C49A C45A -59(2) . . . . ?
C47A C48A C49A C50A 52(2) . . . . ?
C48A C47A C52A C51A 53(3) . . . . ?
C48A C49A C50A C51A -53(2) . . . . ?
C49A C50A C51A C46A -59(3) . . . . ?
C49A C50A C51A C52A 55(3) . . . . ?
C50A C51A C52A C47A -53(3) . . . . ?
C52A C47A C48A C49A -54(3) . . . . ?
C11A N2 C10 C9 62.2(19) . . . . ?
C11A N2 C15A C14A -57(2) . . . . ?
C11A C12A C13A C14A 46(3) . . . . ?
C12A C13A C14A C15A -40(3) . . . . ?
C13A C14A C15A N2 45(3) . . . . ?
C15A N2 C10 C9 -174.9(16) . . . . ?
C15A N2 C11A C12A 64(2) . . . . ?
C35A N4 C27 Er1 12(2) . . . . ?
C35A N4 C27 C28 178.5(15) . . . . ?
C35A N4 C34 C29 -178.0(15) . . . . ?
C35A N4 C34 C33 4(2) . . . . ?
C36A N5 C37A C38A 157(3) . . . . ?
C36A N5 C41A C40A -174(2) . . . . ?
C37A N5 C36A C35A -174(3) . . . . ?
C37A N5 C41A C40A 72(3) . . . . ?
C37A C38A C39A C40A -68(3) . . . . ?
C38A C39A C40A C41A 68(4) . . . . ?
C39A C40A C41A N5 -69(4) . . . . ?
C41A N5 C36A C35A 71(3) . . . . ?
C41A N5 C37A C38A -78(3) . . . . ?
C53A O1 C56A C55A -30(3) . . . . ?
C53A C54A C55A C56A 5(3) . . . . ?
C54A C55A C56A O1 16(4) . . . . ?
C56A O1 C53A C54A 28(2) . . . . ?
C58A Si1 C57A Er1 56(5) . . . . ?
C59A Si1 C57A Er1 179(4) . . . . ?
C60A Si1 C57A Er1 -59(5) . . . . ?
C1A C1B C1C C1D 163(4) . . . . ?
C1B C1C C1D C1E 74(5) . . . . ?
C1C C1D C1E C1F 176(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_3b                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note
RESPONSE: The missing FCF reflections below theta(min) were caused
by the high beamstop theta(min) limit set.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 2348812'
loop_
_audit_author_name
_audit_author_address
'Weikang Wu'
;Anhui Normal University
China
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H87 N6 O Si Y, 0.5(C6 H14)'
_chemical_formula_sum            'C63 H94 N6 O Si Y'
_chemical_formula_weight         1068.44
_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                   10.5911(5)
_cell_length_b                   12.7677(7)
_cell_length_c                   23.3687(13)
_cell_angle_alpha                102.763(2)
_cell_angle_beta                 94.670(2)
_cell_angle_gamma                94.644(2)
_cell_volume                     3055.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            124009
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.877
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8184
_reflns_number_total             10603
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         10603
_refine_ls_number_restraints     1613
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.086
_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)+(0.0649P)²+2.4707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1410
_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
 N2-C10 = N2-C15 = N2-C11
 1.48 with sigma of 0.01
 C15-C14 = C14-C13 = C12-C11 = C13-C12
 1.54 with sigma of 0.01
 N2-C10 = N2-C11 = N2-C15
 1.48 with sigma of 0.01
 C9-C10
 1.54 with sigma of 0.01
 C66-C65 = C65-C64 = C64-C63 = C63-C62 = C62-C61
 1.52 with sigma of 0.02
 C66-C64 = C63-C61
 2.53 with sigma of 0.04
 C65-C63 = C64-C62
 2.54 with sigma of 0.04
 C36A-C35 \\sim C36-C35
 with sigma of 0.02
 N2-C10 \\sim N2-C11 \\sim N2-C15
 with sigma of 0.02
 C12-C11 \\sim C13-C12 \\sim C14-C13 \\sim C15-C14
 with sigma of 0.02
 C38-C37 \\sim C38A-C37A \\sim C39-C38 \\sim C39A-C38A \\sim C40-C39 \\sim
C40A-C39A \\sim C41A-C40A ~
 C41-C40
 with sigma of 0.02
 Y1-N3A \\sim Y1-N3
 with sigma of 0.02
 C10-C11 \\sim C10-C15
 with sigma of 0.02
 Si1A-C57 \\sim Si1-C57 \\sim Si1A-C59A \\sim Si1-C60 \\sim Si1-C59 \\sim
Si1A-C60A \\sim Si1A-C58A ~
 Si1-C58
 with sigma of 0.02
 C57-C58A \\sim C57-C59A \\sim C57-C60A
 with sigma of 0.02
 N3A-C17A \\sim N3-C17
 with sigma of 0.02
 N3A-C16 \\sim N3-C16
 with sigma of 0.02
 O1-C56 \\sim O1-C56A \\sim O1-C53 \\sim O1-C53A
 with sigma of 0.02
 C54A-C53A \\sim C54-C53 \\sim C55A-C54A \\sim C55-C54 \\sim C56A-C55A \\sim
C56-C55
 with sigma of 0.02
 N6-C43A \\sim N6-C43
 with sigma of 0.02
 N2-C10 \\sim N2-C11 \\sim N2-C11A \\sim N2-C15A \\sim N2-C15
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A \\sim C13-C12 \\sim C13A-C12A \\sim C14A-C13A \\sim
C14-C13 \\sim C15A-C14A ~
 C15-C14
 with sigma of 0.02
 C66-C65 \\sim C65-C64 \\sim C64-C63 \\sim C63-C62 \\sim C62-C61
 with sigma of 0.02
 C66-C64 \\sim C64-C62 \\sim C65-C63 \\sim C63-C61
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N3 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim
C24 \\sim C25 \\sim C26 \\sim N3A \\sim C17A \\sim C18A \\sim C19A \\sim C20A
\\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N2 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N5 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim
C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C57 \\sim Si1 \\sim C58 \\sim C59 \\sim C60 \\sim Si1A \\sim C58A \\sim C59A
\\sim C60A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O1 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C53A \\sim C54A \\sim C55A
\\sim C56A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
N6 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim
C50 \\sim C51 \\sim C52 \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A
\\sim C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
N2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C11A \\sim C12A
\\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C66 \\sim C65 \\sim C64 \\sim C63 \\sim C62 \\sim C61: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C66, C65, C64, C63, C62, C61
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O1, C53A, C54A, C55A, C56A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1, C53, C54, C55, C56}
{N6, C43A, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C52A} sigma for 1-2:
0.02, 1-3: 0.04
as in
{N6, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52}
{C57, Si1A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C57, Si1, C58, C59, C60}
{N5, C35, C36A, C37A, C38A, C39A, C40A, C41A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N5, C35, C36, C37, C38, C39, C40, C41}
{N3A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A} sigma for
1-2: 0.02, 1-3: 0.04
as in
{N3, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26}
6. Others
 Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)=
 Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=1-FVAR(1)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=
 Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=FVAR(1)
 Sof(H57C)=Sof(H57D)=Sof(Si1A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=
 Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=
 Sof(H60F)=1-FVAR(2)
 Sof(H57A)=Sof(H57B)=Sof(Si1)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=
 Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(2)
 Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)=
 Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=
 Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=1-FVAR(3)
 Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(3)
 Sof(H16A)=Sof(N3A)=Sof(C17A)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=
 Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21A)=
 Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24C)=
 Sof(H24D)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=1-FVAR(4)
 Sof(H16)=Sof(N3)=Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(4)
 Sof(C43A)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=Sof(H45C)=Sof(H45D)=
 Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48C)=
 Sof(H48D)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=
 Sof(H51A)=Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(5)
 Sof(C43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=
 Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=
 Sof(H49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52A)=
 Sof(H52B)=FVAR(5)
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=
 Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=
 Sof(H15D)=1-FVAR(6)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(6)
 Fixed Sof: C66(0.5) H66A(0.5) H66B(0.5) H66C(0.5) C65(0.5) H65A(0.5)
 H65B(0.5) C64(0.5) H64A(0.5) H64B(0.5) C63(0.5) H63A(0.5) H63B(0.5) C62(0.5)
 H62A(0.5) H62B(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5)
7.a Ternary CH refined with riding coordinates:
 C47(H47), C49(H49), C51(H51), C21(H21), C23(H23), C25(H25), C21A(H21A),
 C23A(H23A), C25A(H25A), C47A(H47A), C49A(H49A), C51A(H51A)
7.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C35(H35A,
 H35B), C35(H35C,H35D), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C44(H44A,H44B), C45(H45A,H45B),
  C46(H46A,H46B), C48(H48A,H48B), C50(H50A,H50B), C52(H52A,H52B), C9(H9A,H9B),
 C10(H10A,H10B), C57(H57A,H57B), C57(H57C,H57D), C18(H18A,H18B), C19(H19A,H19B),
  C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C18A(H18C,H18D), C19A(H19C,H19D), C20A(H20C,H20D), C22A(H22C,H22D), C24A(H24C,
 H24D), C26A(H26C,H26D), C11A(H11C,H11D), C12A(H12C,H12D), C13A(H13C,H13D),
 C14A(H14C,H14D), C15A(H15C,H15D), C36A(H36C,H36D), C37A(H37C,H37D), C38A(H38C,
 H38D), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,H41D), C44A(H44C,H44D),
 C45A(H45C,H45D), C46A(H46C,H46D), C48A(H48C,H48D), C50A(H50C,H50D), C52A(H52C,
 H52D), C53A(H53C,H53D), C54A(H54C,H54D), C55A(H55C,H55D), C56A(H56C,H56D),
 C65(H65A,H65B), C64(H64A,H64B), C63(H63A,H63B), C62(H62A,H62B)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C16(H16A), C30(H30), C31(H31),
 C32(H32), C33(H33), C42(H42)
7.d Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C58A(H58D,H58E,
 H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F), C66(H66A,H66B,H66C),
 C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.76970(3) 0.78362(3) 0.25033(2) 0.03914(12) Uani 1 1 d D . . . .
O1 O 0.8825(3) 0.6269(2) 0.24296(13) 0.0700(8) Uani 1 1 d D U . . .
C53 C 0.9970(12) 0.6209(11) 0.2115(6) 0.099(2) Uani 0.464(6) 1 d D U P A 1
H53A H 0.973763 0.603679 0.169269 0.118 Uiso 0.464(6) 1 calc R U P A 1
H53B H 1.049592 0.689477 0.222390 0.118 Uiso 0.464(6) 1 calc R U P A 1
C54 C 1.0646(13) 0.5382(11) 0.2280(7) 0.107(2) Uani 0.464(6) 1 d D U P A 1
H54A H 1.142124 0.569635 0.253013 0.129 Uiso 0.464(6) 1 calc R U P A 1
H54B H 1.087435 0.489379 0.193200 0.129 Uiso 0.464(6) 1 calc R U P A 1
C55 C 0.9782(14) 0.4777(11) 0.2610(8) 0.110(3) Uani 0.464(6) 1 d D U P A 1
H55A H 0.938509 0.410432 0.235692 0.131 Uiso 0.464(6) 1 calc R U P A 1
H55B H 1.024813 0.462396 0.295207 0.131 Uiso 0.464(6) 1 calc R U P A 1
C56 C 0.8860(14) 0.5507(10) 0.2781(6) 0.093(2) Uani 0.464(6) 1 d D U P A 1
H56A H 0.802673 0.510716 0.274171 0.112 Uiso 0.464(6) 1 calc R U P A 1
H56B H 0.906671 0.587778 0.319140 0.112 Uiso 0.464(6) 1 calc R U P A 1
N1 N 0.4952(3) 0.5895(2) 0.17238(14) 0.0528(8) Uani 1 1 d . . . . .
N2 N 0.6664(4) 0.3576(3) 0.10189(19) 0.0935(13) Uani 1 1 d D U . . .
N4 N 1.0807(3) 0.9239(2) 0.32117(13) 0.0484(7) Uani 1 1 d . . . . .
N5 N 1.1922(3) 1.1107(3) 0.22758(15) 0.0604(8) Uani 1 1 d D U . . .
C35 C 1.1359(4) 0.9547(3) 0.27147(16) 0.0516(9) Uani 1 1 d D U . . .
H35A H 1.087086 0.915785 0.234977 0.062 Uiso 0.56(3) 1 calc R U P B 1
H35B H 1.222443 0.935049 0.270540 0.062 Uiso 0.56(3) 1 calc R U P B 1
H35C H 1.095367 0.907895 0.235021 0.062 Uiso 0.44(3) 1 calc R U P B 2
H35D H 1.225884 0.944759 0.273959 0.062 Uiso 0.44(3) 1 calc R U P B 2
C36 C 1.1366(19) 1.0760(8) 0.2763(6) 0.055(3) Uani 0.56(3) 1 d D U P B 1
H36A H 1.049817 1.095012 0.277090 0.066 Uiso 0.56(3) 1 calc R U P B 1
H36B H 1.184393 1.114352 0.313122 0.066 Uiso 0.56(3) 1 calc R U P B 1
C37 C 1.1156(18) 1.0625(15) 0.1708(4) 0.077(2) Uani 0.56(3) 1 d D U P B 1
H37A H 1.031967 1.088303 0.171673 0.092 Uiso 0.56(3) 1 calc R U P B 1
H37B H 1.104576 0.984658 0.165462 0.092 Uiso 0.56(3) 1 calc R U P B 1
C38 C 1.179(2) 1.0909(13) 0.1189(5) 0.089(2) Uani 0.56(3) 1 d D U P B 1
H38A H 1.256860 1.056411 0.115071 0.107 Uiso 0.56(3) 1 calc R U P B 1
H38B H 1.122581 1.061882 0.083030 0.107 Uiso 0.56(3) 1 calc R U P B 1
C39 C 1.2091(18) 1.2103(14) 0.1251(7) 0.088(2) Uani 0.56(3) 1 d D U P B 1
H39A H 1.131328 1.242720 0.118093 0.105 Uiso 0.56(3) 1 calc R U P B 1
H39B H 1.265374 1.222543 0.096026 0.105 Uiso 0.56(3) 1 calc R U P B 1
C40 C 1.2726(18) 1.2625(13) 0.1866(8) 0.084(2) Uani 0.56(3) 1 d D U P B 1
H40A H 1.277491 1.340371 0.192446 0.100 Uiso 0.56(3) 1 calc R U P B 1
H40B H 1.358739 1.242334 0.190287 0.100 Uiso 0.56(3) 1 calc R U P B 1
C41 C 1.199(2) 1.2278(8) 0.2337(7) 0.077(3) Uani 0.56(3) 1 d D U P B 1
H41A H 1.240502 1.263901 0.272407 0.093 Uiso 0.56(3) 1 calc R U P B 1
H41B H 1.113559 1.249429 0.230581 0.093 Uiso 0.56(3) 1 calc R U P B 1
N6 N 0.7397(3) 0.7646(2) 0.35662(13) 0.0447(7) Uani 1 1 d D U . . .
C43 C 0.6256(15) 0.7131(16) 0.3768(9) 0.052(2) Uani 0.32(2) 1 d D U P C 1
C44 C 0.5075(17) 0.7604(16) 0.3560(10) 0.056(3) Uani 0.32(2) 1 d D U P C 1
H44A H 0.506969 0.758669 0.314254 0.067 Uiso 0.32(2) 1 calc R U P C 1
H44B H 0.509380 0.835069 0.377116 0.067 Uiso 0.32(2) 1 calc R U P C 1
C45 C 0.617(2) 0.5915(16) 0.3472(11) 0.058(3) Uani 0.32(2) 1 d D U P C 1
H45A H 0.612606 0.582006 0.304717 0.070 Uiso 0.32(2) 1 calc R U P C 1
H45B H 0.692218 0.561315 0.360153 0.070 Uiso 0.32(2) 1 calc R U P C 1
C46 C 0.628(2) 0.7226(18) 0.4434(8) 0.057(3) Uani 0.32(2) 1 d D U P C 1
H46A H 0.636489 0.798294 0.463572 0.068 Uiso 0.32(2) 1 calc R U P C 1
H46B H 0.700970 0.690426 0.457117 0.068 Uiso 0.32(2) 1 calc R U P C 1
C47 C 0.3847(17) 0.6948(18) 0.3669(12) 0.065(2) Uani 0.32(2) 1 d D U P C 1
H47 H 0.309181 0.723924 0.351882 0.078 Uiso 0.32(2) 1 calc R U P C 1
C48 C 0.384(2) 0.5766(19) 0.3360(9) 0.068(3) Uani 0.32(2) 1 d D U P C 1
H48A H 0.305441 0.536347 0.340447 0.082 Uiso 0.32(2) 1 calc R U P C 1
H48B H 0.390972 0.569986 0.294190 0.082 Uiso 0.32(2) 1 calc R U P C 1
C49 C 0.497(2) 0.5319(16) 0.3636(10) 0.068(2) Uani 0.32(2) 1 d D U P C 1
H49 H 0.494557 0.454765 0.345385 0.081 Uiso 0.32(2) 1 calc R U P C 1
C50 C 0.501(3) 0.5463(17) 0.4300(9) 0.072(3) Uani 0.32(2) 1 d D U P C 1
H50A H 0.575274 0.517141 0.444731 0.086 Uiso 0.32(2) 1 calc R U P C 1
H50B H 0.425662 0.507706 0.439588 0.086 Uiso 0.32(2) 1 calc R U P C 1
C51 C 0.505(2) 0.6660(17) 0.4588(9) 0.065(2) Uani 0.32(2) 1 d D U P C 1
H51 H 0.506317 0.676454 0.501656 0.078 Uiso 0.32(2) 1 calc R U P C 1
C52 C 0.389(2) 0.7100(17) 0.4339(11) 0.068(3) Uani 0.32(2) 1 d D U P C 1
H52A H 0.390618 0.786272 0.452056 0.082 Uiso 0.32(2) 1 calc R U P C 1
H52B H 0.312458 0.673139 0.443439 0.082 Uiso 0.32(2) 1 calc R U P C 1
C1 C 0.5611(4) 0.6853(3) 0.20361(16) 0.0493(9) Uani 1 1 d . . . . .
C2 C 0.4804(4) 0.7652(3) 0.19683(16) 0.0483(9) Uani 1 1 d . . . . .
C3 C 0.3659(4) 0.7161(3) 0.16018(17) 0.0516(9) Uani 1 1 d . . . . .
C4 C 0.2574(4) 0.7533(4) 0.13731(19) 0.0680(12) Uani 1 1 d . . . . .
H4 H 0.246952 0.826596 0.146043 0.082 Uiso 1 1 calc R U . . .
C5 C 0.1653(5) 0.6795(5) 0.1013(2) 0.0830(15) Uani 1 1 d . . . . .
H5 H 0.092322 0.703892 0.086031 0.100 Uiso 1 1 calc R U . . .
C6 C 0.1794(5) 0.5697(4) 0.0876(2) 0.0812(15) Uani 1 1 d . . . . .
H6 H 0.115883 0.521769 0.063430 0.097 Uiso 1 1 calc R U . . .
C7 C 0.2858(4) 0.5316(4) 0.1092(2) 0.0684(12) Uani 1 1 d . . . . .
H7 H 0.295787 0.458284 0.099873 0.082 Uiso 1 1 calc R U . . .
C8 C 0.3783(4) 0.6049(3) 0.14547(17) 0.0532(10) Uani 1 1 d . . . . .
C9 C 0.5444(4) 0.4851(3) 0.16532(18) 0.0598(10) Uani 1 1 d D U . . .
H9A H 0.475437 0.430147 0.165121 0.072 Uiso 1 1 calc R U . . .
H9B H 0.606669 0.486359 0.198329 0.072 Uiso 1 1 calc R U . . .
C10 C 0.6059(5) 0.4574(3) 0.1082(2) 0.0815(13) Uani 1 1 d D U . . .
H10A H 0.541589 0.450404 0.075159 0.098 Uiso 1 1 calc R U . . .
H10B H 0.669228 0.516001 0.106950 0.098 Uiso 1 1 calc R U . . .
C16 C 0.5112(4) 0.8777(3) 0.22289(16) 0.0457(8) Uani 1 1 d D . . . .
H16 H 0.450149 0.924012 0.217561 0.055 Uiso 0.760(4) 1 calc R U P D 1
H16A H 0.454031 0.925139 0.214487 0.055 Uiso 0.240(4) 1 calc R U P D 2
C27 C 0.9603(4) 0.8736(3) 0.31898(15) 0.0462(8) Uani 1 1 d . . . . .
C28 C 0.9485(3) 0.8614(3) 0.37695(15) 0.0448(8) Uani 1 1 d . . . . .
C29 C 1.0644(4) 0.9058(3) 0.41396(15) 0.0464(8) Uani 1 1 d . . . . .
C30 C 1.1098(4) 0.9167(3) 0.47290(17) 0.0601(11) Uani 1 1 d . . . . .
H30 H 1.058762 0.891614 0.498569 0.072 Uiso 1 1 calc R U . . .
C31 C 1.2312(5) 0.9651(4) 0.4926(2) 0.0707(13) Uani 1 1 d . . . . .
H31 H 1.261242 0.972922 0.531999 0.085 Uiso 1 1 calc R U . . .
C32 C 1.3092(4) 1.0022(4) 0.4553(2) 0.0696(12) Uani 1 1 d . . . . .
H32 H 1.390938 1.034053 0.469973 0.084 Uiso 1 1 calc R U . . .
C33 C 1.2682(4) 0.9930(3) 0.39703(19) 0.0574(10) Uani 1 1 d . . . . .
H33 H 1.320644 1.017995 0.371821 0.069 Uiso 1 1 calc R U . . .
C34 C 1.1464(3) 0.9452(3) 0.37724(15) 0.0457(8) Uani 1 1 d . . . . .
C42 C 0.8373(4) 0.8090(3) 0.39324(16) 0.0474(9) Uani 1 1 d . . . . .
H42 H 0.834909 0.806640 0.432639 0.057 Uiso 1 1 calc R U . . .
C57 C 0.8512(4) 0.8255(3) 0.16371(16) 0.0583(10) Uani 1 1 d D U . . .
H57A H 0.882307 0.901225 0.177319 0.070 Uiso 0.743(18) 1 calc R U P E 1
H57B H 0.927285 0.787858 0.160879 0.070 Uiso 0.743(18) 1 calc R U P E 1
H57C H 0.891306 0.898940 0.176528 0.070 Uiso 0.257(18) 1 calc R U P E 2
H57D H 0.919994 0.780294 0.155613 0.070 Uiso 0.257(18) 1 calc R U P E 2
Si1 Si 0.7969(5) 0.8157(4) 0.08710(17) 0.0573(9) Uani 0.743(18) 1 d D U P E 1
C58 C 0.6367(9) 0.8634(11) 0.0799(5) 0.094(3) Uani 0.743(18) 1 d D U P E 1
H58A H 0.573900 0.810121 0.086694 0.142 Uiso 0.743(18) 1 calc R U P E 1
H58B H 0.618709 0.874712 0.040937 0.142 Uiso 0.743(18) 1 calc R U P E 1
H58C H 0.634722 0.929958 0.108401 0.142 Uiso 0.743(18) 1 calc R U P E 1
C59 C 0.9050(11) 0.8972(9) 0.0500(4) 0.087(3) Uani 0.743(18) 1 d D U P E 1
H59A H 0.906916 0.972388 0.068598 0.130 Uiso 0.743(18) 1 calc R U P E 1
H59B H 0.873995 0.885763 0.009092 0.130 Uiso 0.743(18) 1 calc R U P E 1
H59C H 0.989316 0.875263 0.053264 0.130 Uiso 0.743(18) 1 calc R U P E 1
C60 C 0.7867(14) 0.6755(6) 0.0426(3) 0.093(3) Uani 0.743(18) 1 d D U P E 1
H60A H 0.857509 0.640773 0.055233 0.139 Uiso 0.743(18) 1 calc R U P E 1
H60B H 0.788815 0.676431 0.001718 0.139 Uiso 0.743(18) 1 calc R U P E 1
H60C H 0.708617 0.636638 0.047759 0.139 Uiso 0.743(18) 1 calc R U P E 1
N3 N 0.6171(7) 0.9193(5) 0.2531(5) 0.0400(14) Uani 0.760(4) 1 d D U P D 1
C17 C 0.6348(6) 1.0366(4) 0.2812(3) 0.0412(10) Uani 0.760(4) 1 d D U P D 1
C18 C 0.6513(7) 1.0478(4) 0.3474(2) 0.0678(14) Uani 0.760(4) 1 d D U P D 1
H18A H 0.718736 1.006004 0.357426 0.081 Uiso 0.760(4) 1 calc R U P D 1
H18B H 0.573147 1.019675 0.360085 0.081 Uiso 0.760(4) 1 calc R U P D 1
C19 C 0.7565(6) 1.0815(4) 0.2614(3) 0.0700(15) Uani 0.760(4) 1 d D U P D 1
H19A H 0.745223 1.075904 0.219159 0.084 Uiso 0.760(4) 1 calc R U P D 1
H19B H 0.825205 1.039380 0.269547 0.084 Uiso 0.760(4) 1 calc R U P D 1
C20 C 0.5275(5) 1.1017(4) 0.2664(3) 0.0608(13) Uani 0.760(4) 1 d D U P D 1
H20A H 0.449101 1.074012 0.279089 0.073 Uiso 0.760(4) 1 calc R U P D 1
H20B H 0.514884 1.094310 0.224099 0.073 Uiso 0.760(4) 1 calc R U P D 1
C21 C 0.6850(9) 1.1694(5) 0.3802(3) 0.0819(16) Uani 0.760(4) 1 d D U P D 1
H21 H 0.697085 1.177500 0.423061 0.098 Uiso 0.760(4) 1 calc R U P D 1
C22 C 0.8043(8) 1.2048(6) 0.3573(4) 0.0893(19) Uani 0.760(4) 1 d D U P D 1
H22A H 0.834279 1.277404 0.379341 0.107 Uiso 0.760(4) 1 calc R U P D 1
H22B H 0.868570 1.158132 0.364832 0.107 Uiso 0.760(4) 1 calc R U P D 1
C23 C 0.7930(8) 1.2040(6) 0.2945(4) 0.0839(17) Uani 0.760(4) 1 d D U P D 1
H23 H 0.872935 1.233050 0.282837 0.101 Uiso 0.760(4) 1 calc R U P D 1
C24 C 0.6845(8) 1.2623(6) 0.2779(3) 0.0779(17) Uani 0.760(4) 1 d D U P D 1
H24A H 0.674142 1.252334 0.235324 0.094 Uiso 0.760(4) 1 calc R U P D 1
H24B H 0.704472 1.338861 0.294983 0.094 Uiso 0.760(4) 1 calc R U P D 1
C25 C 0.5606(7) 1.2241(5) 0.2981(3) 0.0646(15) Uani 0.760(4) 1 d D U P D 1
H25 H 0.492534 1.266842 0.288420 0.078 Uiso 0.760(4) 1 calc R U P D 1
C26 C 0.5762(8) 1.2284(5) 0.3628(4) 0.0762(17) Uani 0.760(4) 1 d D U P D 1
H26A H 0.498022 1.196992 0.373963 0.091 Uiso 0.760(4) 1 calc R U P D 1
H26B H 0.590363 1.303275 0.384351 0.091 Uiso 0.760(4) 1 calc R U P D 1
C11 C 0.7704(10) 0.3597(7) 0.0641(5) 0.132(3) Uani 0.718(8) 1 d D U P F 1
H11A H 0.839603 0.413192 0.083847 0.159 Uiso 0.718(8) 1 calc R U P F 1
H11B H 0.740398 0.377485 0.027407 0.159 Uiso 0.718(8) 1 calc R U P F 1
C12 C 0.8173(11) 0.2423(8) 0.0516(6) 0.144(3) Uani 0.718(8) 1 d D U P F 1
H12A H 0.876845 0.237837 0.021966 0.172 Uiso 0.718(8) 1 calc R U P F 1
H12B H 0.863111 0.232812 0.087479 0.172 Uiso 0.718(8) 1 calc R U P F 1
C13 C 0.7125(11) 0.1497(8) 0.0308(5) 0.138(3) Uani 0.718(8) 1 d D U P F 1
H13A H 0.674036 0.151755 -0.007967 0.166 Uiso 0.718(8) 1 calc R U P F 1
H13B H 0.748768 0.081527 0.027753 0.166 Uiso 0.718(8) 1 calc R U P F 1
C14 C 0.6121(11) 0.1571(6) 0.0730(5) 0.129(3) Uani 0.718(8) 1 d D U P F 1
H14A H 0.647531 0.147115 0.110832 0.155 Uiso 0.718(8) 1 calc R U P F 1
H14B H 0.542175 0.101392 0.057681 0.155 Uiso 0.718(8) 1 calc R U P F 1
C15 C 0.5638(8) 0.2703(5) 0.0805(5) 0.112(3) Uani 0.718(8) 1 d D U P F 1
H15A H 0.524119 0.277415 0.042797 0.135 Uiso 0.718(8) 1 calc R U P F 1
H15B H 0.499620 0.276989 0.108026 0.135 Uiso 0.718(8) 1 calc R U P F 1
N3A N 0.614(2) 0.9176(14) 0.2574(17) 0.043(3) Uani 0.240(4) 1 d D U P D 2
C17A C 0.642(2) 1.0364(13) 0.2812(9) 0.053(2) Uani 0.240(4) 1 d D U P D 2
C18A C 0.5288(16) 1.0837(12) 0.3069(9) 0.068(2) Uani 0.240(4) 1 d D U P D 2
H18C H 0.510885 1.054813 0.340808 0.082 Uiso 0.240(4) 1 calc R U P D 2
H18D H 0.455027 1.063534 0.277902 0.082 Uiso 0.240(4) 1 calc R U P D 2
C19A C 0.7496(18) 1.0560(11) 0.3307(8) 0.070(2) Uani 0.240(4) 1 d D U P D 2
H19C H 0.829269 1.043771 0.313746 0.084 Uiso 0.240(4) 1 calc R U P D 2
H19D H 0.735410 1.004560 0.355033 0.084 Uiso 0.240(4) 1 calc R U P D 2
C20A C 0.6850(19) 1.0969(12) 0.2359(7) 0.067(2) Uani 0.240(4) 1 d D U P D 2
H20C H 0.613499 1.099512 0.207739 0.081 Uiso 0.240(4) 1 calc R U P D 2
H20D H 0.749616 1.060080 0.214631 0.081 Uiso 0.240(4) 1 calc R U P D 2
C21A C 0.554(2) 1.2121(14) 0.3267(12) 0.074(3) Uani 0.240(4) 1 d D U P D 2
H21A H 0.474763 1.243906 0.336418 0.089 Uiso 0.240(4) 1 calc R U P D 2
C22A C 0.641(2) 1.2187(19) 0.3809(9) 0.081(3) Uani 0.240(4) 1 d D U P D 2
H22C H 0.655217 1.293621 0.402231 0.097 Uiso 0.240(4) 1 calc R U P D 2
H22D H 0.597569 1.178875 0.405834 0.097 Uiso 0.240(4) 1 calc R U P D 2
C23A C 0.761(2) 1.1787(15) 0.3721(9) 0.076(3) Uani 0.240(4) 1 d D U P D 2
H23A H 0.816998 1.187895 0.408831 0.091 Uiso 0.240(4) 1 calc R U P D 2
C24A C 0.822(2) 1.2263(18) 0.3263(11) 0.079(3) Uani 0.240(4) 1 d D U P D 2
H24C H 0.847128 1.302416 0.343060 0.095 Uiso 0.240(4) 1 calc R U P D 2
H24D H 0.899201 1.192152 0.317907 0.095 Uiso 0.240(4) 1 calc R U P D 2
C25A C 0.741(2) 1.2156(15) 0.2690(9) 0.075(3) Uani 0.240(4) 1 d D U P D 2
H25A H 0.784954 1.252641 0.242498 0.090 Uiso 0.240(4) 1 calc R U P D 2
C26A C 0.615(2) 1.2613(17) 0.2825(10) 0.073(3) Uani 0.240(4) 1 d D U P D 2
H26C H 0.629575 1.338895 0.297379 0.088 Uiso 0.240(4) 1 calc R U P D 2
H26D H 0.557465 1.247277 0.246373 0.088 Uiso 0.240(4) 1 calc R U P D 2
C11A C 0.708(2) 0.328(2) 0.0416(8) 0.128(3) Uani 0.282(8) 1 d D U P F 2
H11C H 0.705916 0.388324 0.022459 0.154 Uiso 0.282(8) 1 calc R U P F 2
H11D H 0.654319 0.266512 0.017312 0.154 Uiso 0.282(8) 1 calc R U P F 2
C12A C 0.850(2) 0.300(2) 0.0545(15) 0.137(4) Uani 0.282(8) 1 d D U P F 2
H12C H 0.906843 0.313569 0.025835 0.164 Uiso 0.282(8) 1 calc R U P F 2
H12D H 0.888187 0.329874 0.094547 0.164 Uiso 0.282(8) 1 calc R U P F 2
C13A C 0.790(3) 0.1804(19) 0.0432(12) 0.130(4) Uani 0.282(8) 1 d D U P F 2
H13C H 0.723989 0.161530 0.010406 0.156 Uiso 0.282(8) 1 calc R U P F 2
H13D H 0.853318 0.128946 0.038163 0.156 Uiso 0.282(8) 1 calc R U P F 2
C14A C 0.737(3) 0.1964(19) 0.1039(11) 0.132(3) Uani 0.282(8) 1 d D U P F 2
H14C H 0.801623 0.238272 0.134052 0.159 Uiso 0.282(8) 1 calc R U P F 2
H14D H 0.718836 0.126577 0.112994 0.159 Uiso 0.282(8) 1 calc R U P F 2
C15A C 0.613(2) 0.2561(13) 0.1049(13) 0.121(3) Uani 0.282(8) 1 d D U P F 2
H15C H 0.551566 0.223935 0.071198 0.146 Uiso 0.282(8) 1 calc R U P F 2
H15D H 0.573090 0.258053 0.141048 0.146 Uiso 0.282(8) 1 calc R U P F 2
Si1A Si 0.7637(17) 0.8186(12) 0.0901(6) 0.075(3) Uani 0.257(18) 1 d D U P E 2
C58A C 0.630(2) 0.903(2) 0.0936(12) 0.084(6) Uani 0.257(18) 1 d D U P E 2
H58D H 0.561227 0.869623 0.109871 0.127 Uiso 0.257(18) 1 calc R U P E 2
H58E H 0.601832 0.909498 0.054605 0.127 Uiso 0.257(18) 1 calc R U P E 2
H58F H 0.657495 0.973040 0.118134 0.127 Uiso 0.257(18) 1 calc R U P E 2
C59A C 0.870(3) 0.867(3) 0.0388(9) 0.092(6) Uani 0.257(18) 1 d D U P E 2
H59D H 0.927513 0.926750 0.060408 0.137 Uiso 0.257(18) 1 calc R U P E 2
H59E H 0.818834 0.888513 0.008437 0.137 Uiso 0.257(18) 1 calc R U P E 2
H59F H 0.917294 0.809110 0.021165 0.137 Uiso 0.257(18) 1 calc R U P E 2
C60A C 0.702(3) 0.6804(14) 0.0498(9) 0.090(5) Uani 0.257(18) 1 d D U P E 2
H60D H 0.755012 0.629790 0.061393 0.134 Uiso 0.257(18) 1 calc R U P E 2
H60E H 0.701309 0.675006 0.008191 0.134 Uiso 0.257(18) 1 calc R U P E 2
H60F H 0.616478 0.664665 0.058990 0.134 Uiso 0.257(18) 1 calc R U P E 2
C36A C 1.120(2) 1.0707(11) 0.2703(8) 0.056(3) Uani 0.44(3) 1 d D U P B 2
H36C H 1.030426 1.077350 0.261135 0.067 Uiso 0.44(3) 1 calc R U P B 2
H36D H 1.146633 1.115772 0.309259 0.067 Uiso 0.44(3) 1 calc R U P B 2
C37A C 1.139(2) 1.0690(19) 0.1672(5) 0.077(3) Uani 0.44(3) 1 d D U P B 2
H37C H 1.053317 1.088679 0.162124 0.093 Uiso 0.44(3) 1 calc R U P B 2
H37D H 1.135705 0.990810 0.157630 0.093 Uiso 0.44(3) 1 calc R U P B 2
C38A C 1.221(2) 1.1145(16) 0.1255(7) 0.087(3) Uani 0.44(3) 1 d D U P B 2
H38C H 1.187317 1.084680 0.084787 0.104 Uiso 0.44(3) 1 calc R U P B 2
H38D H 1.307999 1.096438 0.130685 0.104 Uiso 0.44(3) 1 calc R U P B 2
C39A C 1.218(2) 1.2376(15) 0.1410(10) 0.086(3) Uani 0.44(3) 1 d D U P B 2
H39C H 1.265199 1.269667 0.114219 0.104 Uiso 0.44(3) 1 calc R U P B 2
H39D H 1.130685 1.254882 0.136927 0.104 Uiso 0.44(3) 1 calc R U P B 2
C40A C 1.276(2) 1.2830(16) 0.2038(10) 0.082(3) Uani 0.44(3) 1 d D U P B 2
H40C H 1.270273 1.360136 0.214381 0.099 Uiso 0.44(3) 1 calc R U P B 2
H40D H 1.365886 1.271391 0.206885 0.099 Uiso 0.44(3) 1 calc R U P B 2
C41A C 1.208(3) 1.2288(9) 0.2459(9) 0.076(3) Uani 0.44(3) 1 d D U P B 2
H41C H 1.256110 1.249970 0.284558 0.091 Uiso 0.44(3) 1 calc R U P B 2
H41D H 1.125126 1.254759 0.249420 0.091 Uiso 0.44(3) 1 calc R U P B 2
C43A C 0.6295(8) 0.7122(8) 0.3785(4) 0.0485(13) Uani 0.68(2) 1 d D U P C 2
C44A C 0.5175(8) 0.7767(7) 0.3715(5) 0.0564(18) Uani 0.68(2) 1 d D U P C 2
H44C H 0.504862 0.783831 0.330993 0.068 Uiso 0.68(2) 1 calc R U P C 2
H44D H 0.535763 0.848503 0.396760 0.068 Uiso 0.68(2) 1 calc R U P C 2
C45A C 0.6000(10) 0.5974(8) 0.3393(5) 0.060(2) Uani 0.68(2) 1 d D U P C 2
H45C H 0.670570 0.555528 0.344873 0.072 Uiso 0.68(2) 1 calc R U P C 2
H45D H 0.589873 0.601066 0.298205 0.072 Uiso 0.68(2) 1 calc R U P C 2
C46A C 0.6488(9) 0.7029(8) 0.4429(4) 0.0557(18) Uani 0.68(2) 1 d D U P C 2
H46C H 0.667899 0.774331 0.468573 0.067 Uiso 0.68(2) 1 calc R U P C 2
H46D H 0.720286 0.661835 0.448172 0.067 Uiso 0.68(2) 1 calc R U P C 2
C47A C 0.3946(8) 0.7209(8) 0.3877(6) 0.0639(17) Uani 0.68(2) 1 d D U P C 2
H47A H 0.322881 0.763117 0.382628 0.077 Uiso 0.68(2) 1 calc R U P C 2
C48A C 0.3682(9) 0.6084(10) 0.3473(5) 0.071(2) Uani 0.68(2) 1 d D U P C 2
H48C H 0.290502 0.572591 0.356302 0.085 Uiso 0.68(2) 1 calc R U P C 2
H48D H 0.356297 0.614324 0.306572 0.085 Uiso 0.68(2) 1 calc R U P C 2
C49A C 0.4774(10) 0.5417(8) 0.3550(5) 0.0710(19) Uani 0.68(2) 1 d D U P C 2
H49A H 0.458508 0.469429 0.329214 0.085 Uiso 0.68(2) 1 calc R U P C 2
C50A C 0.4994(13) 0.5331(7) 0.4186(5) 0.0757(19) Uani 0.68(2) 1 d D U P C 2
H50C H 0.570437 0.491200 0.423149 0.091 Uiso 0.68(2) 1 calc R U P C 2
H50D H 0.424324 0.496149 0.429324 0.091 Uiso 0.68(2) 1 calc R U P C 2
C51A C 0.5279(9) 0.6466(8) 0.4597(4) 0.0656(18) Uani 0.68(2) 1 d D U P C 2
H51A H 0.541230 0.640387 0.500800 0.079 Uiso 0.68(2) 1 calc R U P C 2
C52A C 0.4178(11) 0.7140(8) 0.4525(5) 0.0691(19) Uani 0.68(2) 1 d D U P C 2
H52C H 0.437754 0.785913 0.477481 0.083 Uiso 0.68(2) 1 calc R U P C 2
H52D H 0.341485 0.681160 0.464468 0.083 Uiso 0.68(2) 1 calc R U P C 2
C53A C 0.9147(13) 0.5631(9) 0.1900(4) 0.100(2) Uani 0.536(6) 1 d D U P A 2
H53C H 0.971097 0.605497 0.171095 0.120 Uiso 0.536(6) 1 calc R U P A 2
H53D H 0.838692 0.535489 0.163092 0.120 Uiso 0.536(6) 1 calc R U P A 2
C54A C 0.9782(14) 0.4740(10) 0.2052(5) 0.114(3) Uani 0.536(6) 1 d D U P A 2
H54C H 1.049115 0.458732 0.181972 0.137 Uiso 0.536(6) 1 calc R U P A 2
H54D H 0.919211 0.409296 0.198275 0.137 Uiso 0.536(6) 1 calc R U P A 2
C55A C 1.0248(14) 0.5119(11) 0.2702(6) 0.118(3) Uani 0.536(6) 1 d D U P A 2
H55C H 0.999464 0.457539 0.291408 0.142 Uiso 0.536(6) 1 calc R U P A 2
H55D H 1.116908 0.525874 0.275658 0.142 Uiso 0.536(6) 1 calc R U P A 2
C56A C 0.9707(13) 0.6032(9) 0.2899(5) 0.102(2) Uani 0.536(6) 1 d D U P A 2
H56C H 1.036624 0.662904 0.303464 0.122 Uiso 0.536(6) 1 calc R U P A 2
H56D H 0.924252 0.595631 0.323134 0.122 Uiso 0.536(6) 1 calc R U P A 2
C66 C 0.868(4) 0.672(3) 0.5682(19) 0.26(2) Uani 0.5 1 d D U P G -1
H66A H 0.895206 0.729150 0.549909 0.394 Uiso 0.5 1 calc R U P G -1
H66B H 0.920860 0.678242 0.604429 0.394 Uiso 0.5 1 calc R U P G -1
H66C H 0.781041 0.677221 0.576385 0.394 Uiso 0.5 1 calc R U P G -1
C65 C 0.879(3) 0.564(3) 0.5271(13) 0.261(14) Uani 0.5 1 d D U P G -1
H65A H 0.805514 0.514767 0.529292 0.313 Uiso 0.5 1 calc R U P G -1
H65B H 0.875408 0.573583 0.486970 0.313 Uiso 0.5 1 calc R U P G -1
C64 C 0.997(3) 0.512(3) 0.5393(12) 0.277(12) Uani 0.5 1 d D U P G -1
H64A H 0.992606 0.489626 0.576205 0.333 Uiso 0.5 1 calc R U P G -1
H64B H 1.069792 0.565469 0.544285 0.333 Uiso 0.5 1 calc R U P G -1
C63 C 1.017(2) 0.416(2) 0.4916(11) 0.230(10) Uani 0.5 1 d D U P G -1
H63A H 0.934428 0.379080 0.473634 0.276 Uiso 0.5 1 calc R U P G -1
H63B H 1.062074 0.365709 0.509088 0.276 Uiso 0.5 1 calc R U P G -1
C62 C 1.091(3) 0.448(3) 0.4444(15) 0.230(11) Uani 0.5 1 d D U P G -1
H62A H 1.157570 0.505266 0.462602 0.276 Uiso 0.5 1 calc R U P G -1
H62B H 1.034811 0.475144 0.417466 0.276 Uiso 0.5 1 calc R U P G -1
C61 C 1.150(4) 0.351(3) 0.4105(18) 0.210(15) Uani 0.5 1 d D U P G -1
H61A H 1.159479 0.359559 0.371085 0.315 Uiso 0.5 1 calc R U P G -1
H61B H 1.096482 0.286468 0.408921 0.315 Uiso 0.5 1 calc R U P G -1
H61C H 1.232601 0.347291 0.429945 0.315 Uiso 0.5 1 calc R U P G -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
Y1 O1 2.393(2) . ?
Y1 N6 2.591(3) . ?
Y1 C1 2.490(4) . ?
Y1 C27 2.500(4) . ?
Y1 C57 2.412(3) . ?
Y1 N3 2.458(5) . ?
Y1 N3A 2.462(14) . ?
O1 C53 1.467(10) . ?
O1 C56 1.405(9) . ?
O1 C53A 1.408(9) . ?
O1 C56A 1.482(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.426(11) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.514(12) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.425(11) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
N1 C1 1.379(4) . ?
N1 C8 1.390(5) . ?
N1 C9 1.450(4) . ?
N2 C10 1.456(4) . ?
N2 C11 1.469(6) . ?
N2 C15 1.464(6) . ?
N2 C11A 1.485(14) . ?
N2 C15A 1.392(14) . ?
N4 C35 1.457(4) . ?
N4 C27 1.372(5) . ?
N4 C34 1.392(4) . ?
N5 C36 1.459(9) . ?
N5 C37 1.476(10) . ?
N5 C41 1.465(10) . ?
N5 C36A 1.459(12) . ?
N5 C37A 1.442(12) . ?
N5 C41A 1.466(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C35 H35D 0.9700 . ?
C35 C36 1.527(10) . ?
C35 C36A 1.510(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.528(10) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.504(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.518(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.522(11) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
N6 C43 1.488(13) . ?
N6 C42 1.292(5) . ?
N6 C43A 1.481(7) . ?
C43 C44 1.523(14) . ?
C43 C45 1.545(14) . ?
C43 C46 1.533(14) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C47 1.559(14) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C49 1.544(14) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C51 1.540(14) . ?
C47 H47 0.9800 . ?
C47 C48 1.522(15) . ?
C47 C52 1.532(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.522(15) . ?
C49 H49 0.9800 . ?
C49 C50 1.519(15) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.523(15) . ?
C51 H51 0.9800 . ?
C51 C52 1.522(15) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C1 C2 1.409(5) . ?
C2 C3 1.438(5) . ?
C2 C16 1.431(5) . ?
C3 C4 1.390(6) . ?
C3 C8 1.405(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.518(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C16 H16 0.9300 . ?
C16 H16A 0.9300 . ?
C16 N3 1.283(6) . ?
C16 N3A 1.293(15) . ?
C27 C28 1.412(5) . ?
C28 C29 1.440(5) . ?
C28 C42 1.428(5) . ?
C29 C30 1.394(5) . ?
C29 C34 1.409(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(5) . ?
C42 H42 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C57 H57D 0.9700 . ?
C57 Si1 1.810(5) . ?
C57 Si1A 1.867(12) . ?
Si1 C58 1.855(8) . ?
Si1 C59 1.875(7) . ?
Si1 C60 1.850(7) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
N3 C17 1.487(6) . ?
C17 C18 1.516(8) . ?
C17 C19 1.516(8) . ?
C17 C20 1.521(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C21 1.570(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C23 1.585(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C25 1.572(7) . ?
C21 H21 0.9800 . ?
C21 C22 1.487(10) . ?
C21 C26 1.504(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.460(11) . ?
C23 H23 0.9800 . ?
C23 C24 1.489(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.510(9) . ?
C25 H25 0.9800 . ?
C25 C26 1.497(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.591(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.520(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.503(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.551(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N3A C17A 1.492(15) . ?
C17A C18A 1.495(18) . ?
C17A C19A 1.520(18) . ?
C17A C20A 1.520(18) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C18A C21A 1.595(17) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C23A 1.639(17) . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C20A C25A 1.584(17) . ?
C21A H21A 0.9800 . ?
C21A C22A 1.487(19) . ?
C21A C26A 1.486(18) . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
C22A C23A 1.428(19) . ?
C23A H23A 0.9800 . ?
C23A C24A 1.506(19) . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C24A C25A 1.504(18) . ?
C25A H25A 0.9800 . ?
C25A C26A 1.534(18) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.601(15) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.560(15) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.546(15) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.576(15) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
Si1A C58A 1.841(13) . ?
Si1A C59A 1.874(13) . ?
Si1A C60A 1.846(13) . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C37A C38A 1.531(12) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C38A C39A 1.537(12) . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C39A C40A 1.513(12) . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.517(12) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C43A C44A 1.516(8) . ?
C43A C45A 1.539(8) . ?
C43A C46A 1.535(8) . ?
C44A H44C 0.9700 . ?
C44A H44D 0.9700 . ?
C44A C47A 1.548(8) . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C45A C49A 1.539(8) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C46A C51A 1.538(8) . ?
C47A H47A 0.9800 . ?
C47A C48A 1.526(9) . ?
C47A C52A 1.538(9) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C48A C49A 1.512(9) . ?
C49A H49A 0.9800 . ?
C49A C50A 1.515(9) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C50A C51A 1.543(9) . ?
C51A H51A 0.9800 . ?
C51A C52A 1.524(9) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C53A C54A 1.462(10) . ?
C54A H54C 0.9700 . ?
C54A H54D 0.9700 . ?
C54A C55A 1.516(12) . ?
C55A H55C 0.9700 . ?
C55A H55D 0.9700 . ?
C55A C56A 1.346(11) . ?
C56A H56C 0.9700 . ?
C56A H56D 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C65 1.518(13) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C64 1.495(13) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C63 1.508(13) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C62 1.516(13) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C61 1.523(13) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 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
O1 Y1 N6 85.44(9) . . ?
O1 Y1 C1 96.10(11) . . ?
O1 Y1 C27 83.49(11) . . ?
O1 Y1 C57 92.63(12) . . ?
O1 Y1 N3 168.93(19) . . ?
O1 Y1 N3A 167.8(7) . . ?
C1 Y1 N6 96.51(11) . . ?
C1 Y1 C27 166.45(12) . . ?
C27 Y1 N6 69.94(11) . . ?
C57 Y1 N6 164.82(12) . . ?
C57 Y1 C1 98.66(14) . . ?
C57 Y1 C27 94.88(13) . . ?
C57 Y1 N3 91.5(3) . . ?
C57 Y1 N3A 94.2(11) . . ?
N3 Y1 N6 93.2(3) . . ?
N3 Y1 C1 73.11(15) . . ?
N3 Y1 C27 106.38(15) . . ?
N3A Y1 N6 90.5(11) . . ?
N3A Y1 C1 72.9(4) . . ?
N3A Y1 C27 106.0(4) . . ?
C53 O1 Y1 118.9(4) . . ?
C56 O1 Y1 130.7(5) . . ?
C56 O1 C53 107.2(6) . . ?
C53A O1 Y1 125.0(4) . . ?
C53A O1 C56A 105.1(6) . . ?
C56A O1 Y1 126.2(4) . . ?
O1 C53 H53A 110.3 . . ?
O1 C53 H53B 110.3 . . ?
H53A C53 H53B 108.5 . . ?
C54 C53 O1 107.1(8) . . ?
C54 C53 H53A 110.3 . . ?
C54 C53 H53B 110.3 . . ?
C53 C54 H54A 110.2 . . ?
C53 C54 H54B 110.2 . . ?
C53 C54 C55 107.6(9) . . ?
H54A C54 H54B 108.5 . . ?
C55 C54 H54A 110.2 . . ?
C55 C54 H54B 110.2 . . ?
C54 C55 H55A 111.1 . . ?
C54 C55 H55B 111.1 . . ?
H55A C55 H55B 109.1 . . ?
C56 C55 C54 103.1(9) . . ?
C56 C55 H55A 111.1 . . ?
C56 C55 H55B 111.1 . . ?
O1 C56 C55 110.9(8) . . ?
O1 C56 H56A 109.5 . . ?
O1 C56 H56B 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.0 . . ?
C1 N1 C8 112.1(3) . . ?
C1 N1 C9 124.3(3) . . ?
C8 N1 C9 123.5(3) . . ?
C10 N2 C11 109.8(5) . . ?
C10 N2 C15 105.8(4) . . ?
C10 N2 C11A 108.8(11) . . ?
C15 N2 C11 115.6(7) . . ?
C15A N2 C10 128.2(10) . . ?
C15A N2 C11A 98.3(17) . . ?
C27 N4 C35 125.0(3) . . ?
C27 N4 C34 112.7(3) . . ?
C34 N4 C35 122.2(3) . . ?
C36 N5 C37 111.2(9) . . ?
C36 N5 C41 112.9(8) . . ?
C41 N5 C37 105.9(10) . . ?
C36A N5 C41A 107.6(10) . . ?
C37A N5 C36A 113.8(11) . . ?
C37A N5 C41A 114.2(13) . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
N4 C35 H35C 109.2 . . ?
N4 C35 H35D 109.2 . . ?
N4 C35 C36 110.9(5) . . ?
N4 C35 C36A 111.9(6) . . ?
H35A C35 H35B 108.1 . . ?
H35C C35 H35D 107.9 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36A C35 H35C 109.2 . . ?
C36A C35 H35D 109.2 . . ?
N5 C36 C35 112.8(7) . . ?
N5 C36 H36A 109.0 . . ?
N5 C36 H36B 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
N5 C37 H37A 109.3 . . ?
N5 C37 H37B 109.3 . . ?
N5 C37 C38 111.7(9) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 C37 113.6(10) . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
C38 C39 C40 110.2(8) . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C39 C40 C41 111.3(9) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
N5 C41 C40 111.3(10) . . ?
N5 C41 H41A 109.4 . . ?
N5 C41 H41B 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C43 N6 Y1 126.9(9) . . ?
C42 N6 Y1 111.8(2) . . ?
C42 N6 C43 121.2(9) . . ?
C42 N6 C43A 119.3(5) . . ?
C43A N6 Y1 128.9(4) . . ?
N6 C43 C44 109.1(13) . . ?
N6 C43 C45 106.4(13) . . ?
N6 C43 C46 116.1(14) . . ?
C44 C43 C45 109.5(15) . . ?
C44 C43 C46 108.4(13) . . ?
C46 C43 C45 107.2(14) . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C43 C44 C47 110.4(12) . . ?
H44A C44 H44B 108.1 . . ?
C47 C44 H44A 109.6 . . ?
C47 C44 H44B 109.6 . . ?
C43 C45 H45A 109.7 . . ?
C43 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C49 C45 C43 110.0(13) . . ?
C49 C45 H45A 109.7 . . ?
C49 C45 H45B 109.7 . . ?
C43 C46 H46A 109.4 . . ?
C43 C46 H46B 109.4 . . ?
C43 C46 C51 111.3(12) . . ?
H46A C46 H46B 108.0 . . ?
C51 C46 H46A 109.4 . . ?
C51 C46 H46B 109.4 . . ?
C44 C47 H47 109.9 . . ?
C48 C47 C44 109.7(13) . . ?
C48 C47 H47 109.9 . . ?
C48 C47 C52 111.7(13) . . ?
C52 C47 C44 105.7(13) . . ?
C52 C47 H47 109.9 . . ?
C47 C48 H48A 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C49 C48 C47 108.4(13) . . ?
C49 C48 H48A 110.0 . . ?
C49 C48 H48B 110.0 . . ?
C45 C49 H49 108.8 . . ?
C48 C49 C45 105.6(14) . . ?
C48 C49 H49 108.8 . . ?
C50 C49 C45 110.7(15) . . ?
C50 C49 C48 114.1(16) . . ?
C50 C49 H49 108.8 . . ?
C49 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
C49 C50 C51 109.3(14) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
C46 C51 H51 110.1 . . ?
C50 C51 C46 107.5(14) . . ?
C50 C51 H51 110.1 . . ?
C52 C51 C46 110.2(14) . . ?
C52 C51 C50 108.6(15) . . ?
C52 C51 H51 110.1 . . ?
C47 C52 H52A 109.4 . . ?
C47 C52 H52B 109.4 . . ?
C51 C52 C47 111.4(13) . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
N1 C1 Y1 147.4(3) . . ?
N1 C1 C2 105.0(3) . . ?
C2 C1 Y1 106.1(2) . . ?
C1 C2 C3 109.8(3) . . ?
C1 C2 C16 123.8(3) . . ?
C16 C2 C3 126.4(3) . . ?
C4 C3 C2 135.5(4) . . ?
C4 C3 C8 118.7(4) . . ?
C8 C3 C2 105.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.3(4) . . ?
C8 C7 H7 120.8 . . ?
N1 C8 C3 107.3(3) . . ?
C7 C8 N1 130.6(4) . . ?
C7 C8 C3 122.1(4) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 C10 110.6(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
N2 C10 C9 112.3(4) . . ?
N2 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C2 C16 H16 117.7 . . ?
C2 C16 H16A 117.9 . . ?
N3 C16 C2 124.7(4) . . ?
N3 C16 H16 117.7 . . ?
N3A C16 C2 124.1(8) . . ?
N3A C16 H16A 117.9 . . ?
N4 C27 Y1 143.4(2) . . ?
N4 C27 C28 104.9(3) . . ?
C28 C27 Y1 111.3(2) . . ?
C27 C28 C29 109.7(3) . . ?
C27 C28 C42 122.8(3) . . ?
C42 C28 C29 127.5(3) . . ?
C30 C29 C28 136.4(4) . . ?
C30 C29 C34 117.7(4) . . ?
C34 C29 C28 105.9(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(4) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.6(4) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.1(4) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 121.3 . . ?
C32 C33 C34 117.5(4) . . ?
C34 C33 H33 121.3 . . ?
N4 C34 C29 106.8(3) . . ?
C33 C34 N4 130.2(3) . . ?
C33 C34 C29 122.9(4) . . ?
N6 C42 C28 124.0(3) . . ?
N6 C42 H42 118.0 . . ?
C28 C42 H42 118.0 . . ?
Y1 C57 H57A 102.4 . . ?
Y1 C57 H57B 102.4 . . ?
Y1 C57 H57C 105.1 . . ?
Y1 C57 H57D 105.1 . . ?
H57A C57 H57B 104.9 . . ?
H57C C57 H57D 105.9 . . ?
Si1 C57 Y1 138.7(3) . . ?
Si1 C57 H57A 102.4 . . ?
Si1 C57 H57B 102.4 . . ?
Si1A C57 Y1 128.6(6) . . ?
Si1A C57 H57C 105.1 . . ?
Si1A C57 H57D 105.1 . . ?
C57 Si1 C58 110.8(4) . . ?
C57 Si1 C59 113.2(3) . . ?
C57 Si1 C60 112.1(4) . . ?
C58 Si1 C59 107.1(5) . . ?
C60 Si1 C58 107.7(5) . . ?
C60 Si1 C59 105.4(4) . . ?
Si1 C58 H58A 109.5 . . ?
Si1 C58 H58B 109.5 . . ?
Si1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si1 C60 H60A 109.5 . . ?
Si1 C60 H60B 109.5 . . ?
Si1 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C16 N3 Y1 110.9(3) . . ?
C16 N3 C17 119.7(5) . . ?
C17 N3 Y1 129.3(4) . . ?
N3 C17 C18 107.4(6) . . ?
N3 C17 C19 106.5(6) . . ?
N3 C17 C20 115.9(5) . . ?
C18 C17 C19 109.6(6) . . ?
C18 C17 C20 108.6(5) . . ?
C19 C17 C20 108.7(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 C21 110.5(5) . . ?
H18A C18 H18B 108.1 . . ?
C21 C18 H18A 109.5 . . ?
C21 C18 H18B 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 C23 110.7(5) . . ?
H19A C19 H19B 108.1 . . ?
C23 C19 H19A 109.5 . . ?
C23 C19 H19B 109.5 . . ?
C17 C20 H20A 109.6 . . ?
C17 C20 H20B 109.6 . . ?
C17 C20 C25 110.2(5) . . ?
H20A C20 H20B 108.1 . . ?
C25 C20 H20A 109.6 . . ?
C25 C20 H20B 109.6 . . ?
C18 C21 H21 111.2 . . ?
C22 C21 C18 105.2(6) . . ?
C22 C21 H21 111.2 . . ?
C22 C21 C26 111.3(6) . . ?
C26 C21 C18 106.3(6) . . ?
C26 C21 H21 111.2 . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 C21 115.3(7) . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C19 C23 H23 111.2 . . ?
C22 C23 C19 105.5(6) . . ?
C22 C23 H23 111.2 . . ?
C22 C23 C24 111.8(7) . . ?
C24 C23 C19 105.5(7) . . ?
C24 C23 H23 111.2 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C23 C24 C25 113.0(6) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C20 C25 H25 110.8 . . ?
C24 C25 C20 107.4(5) . . ?
C24 C25 H25 110.8 . . ?
C26 C25 C20 106.2(6) . . ?
C26 C25 C24 110.6(6) . . ?
C26 C25 H25 110.8 . . ?
C21 C26 H26A 109.1 . . ?
C21 C26 H26B 109.1 . . ?
C25 C26 C21 112.7(6) . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
N2 C11 H11A 110.4 . . ?
N2 C11 H11B 110.4 . . ?
N2 C11 C12 106.6(7) . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C11 115.3(9) . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 C12 110.8(8) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
C13 C14 C15 107.9(8) . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.1 . . ?
C15 C14 H14B 110.1 . . ?
N2 C15 C14 112.4(6) . . ?
N2 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C16 N3A Y1 110.2(9) . . ?
C16 N3A C17A 121.2(14) . . ?
C17A N3A Y1 126.0(12) . . ?
N3A C17A C18A 110.7(16) . . ?
N3A C17A C19A 108.5(15) . . ?
N3A C17A C20A 114(2) . . ?
C18A C17A C19A 107.5(15) . . ?
C18A C17A C20A 109.3(15) . . ?
C19A C17A C20A 106.9(15) . . ?
C17A C18A H18C 109.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A C21A 110.9(13) . . ?
H18C C18A H18D 108.0 . . ?
C21A C18A H18C 109.5 . . ?
C21A C18A H18D 109.5 . . ?
C17A C19A H19C 109.1 . . ?
C17A C19A H19D 109.1 . . ?
C17A C19A C23A 112.4(13) . . ?
H19C C19A H19D 107.9 . . ?
C23A C19A H19C 109.1 . . ?
C23A C19A H19D 109.1 . . ?
C17A C20A H20C 109.9 . . ?
C17A C20A H20D 109.9 . . ?
C17A C20A C25A 108.8(13) . . ?
H20C C20A H20D 108.3 . . ?
C25A C20A H20C 109.9 . . ?
C25A C20A H20D 109.9 . . ?
C18A C21A H21A 110.9 . . ?
C22A C21A C18A 97.5(14) . . ?
C22A C21A H21A 110.9 . . ?
C26A C21A C18A 113.2(17) . . ?
C26A C21A H21A 110.9 . . ?
C26A C21A C22A 112.9(17) . . ?
C21A C22A H22C 108.3 . . ?
C21A C22A H22D 108.3 . . ?
H22C C22A H22D 107.4 . . ?
C23A C22A C21A 116.0(17) . . ?
C23A C22A H22C 108.3 . . ?
C23A C22A H22D 108.3 . . ?
C19A C23A H23A 113.3 . . ?
C22A C23A C19A 113.0(17) . . ?
C22A C23A H23A 113.3 . . ?
C22A C23A C24A 109.8(17) . . ?
C24A C23A C19A 92.5(14) . . ?
C24A C23A H23A 113.3 . . ?
C23A C24A H24C 108.3 . . ?
C23A C24A H24D 108.3 . . ?
H24C C24A H24D 107.4 . . ?
C25A C24A C23A 116.0(16) . . ?
C25A C24A H24C 108.3 . . ?
C25A C24A H24D 108.3 . . ?
C20A C25A H25A 111.2 . . ?
C24A C25A C20A 116.1(16) . . ?
C24A C25A H25A 111.2 . . ?
C24A C25A C26A 108.5(16) . . ?
C26A C25A C20A 97.8(14) . . ?
C26A C25A H25A 111.2 . . ?
C21A C26A C25A 111.3(15) . . ?
C21A C26A H26C 109.4 . . ?
C21A C26A H26D 109.4 . . ?
C25A C26A H26C 109.4 . . ?
C25A C26A H26D 109.4 . . ?
H26C C26A H26D 108.0 . . ?
N2 C11A H11C 111.3 . . ?
N2 C11A H11D 111.3 . . ?
N2 C11A C12A 102.2(17) . . ?
H11C C11A H11D 109.2 . . ?
C12A C11A H11C 111.3 . . ?
C12A C11A H11D 111.3 . . ?
C11A C12A H12C 114.4 . . ?
C11A C12A H12D 114.4 . . ?
H12C C12A H12D 111.5 . . ?
C13A C12A C11A 86(2) . . ?
C13A C12A H12C 114.4 . . ?
C13A C12A H12D 114.4 . . ?
C12A C13A H13C 113.0 . . ?
C12A C13A H13D 113.0 . . ?
H13C C13A H13D 110.4 . . ?
C14A C13A C12A 94(2) . . ?
C14A C13A H13C 113.0 . . ?
C14A C13A H13D 113.0 . . ?
C13A C14A H14C 109.3 . . ?
C13A C14A H14D 109.3 . . ?
C13A C14A C15A 112(2) . . ?
H14C C14A H14D 108.0 . . ?
C15A C14A H14C 109.3 . . ?
C15A C14A H14D 109.3 . . ?
N2 C15A C14A 98.8(14) . . ?
N2 C15A H15C 112.0 . . ?
N2 C15A H15D 112.0 . . ?
C14A C15A H15C 112.0 . . ?
C14A C15A H15D 112.0 . . ?
H15C C15A H15D 109.7 . . ?
C57 Si1A C59A 111.8(9) . . ?
C58A Si1A C57 113.4(9) . . ?
C58A Si1A C59A 105.6(14) . . ?
C58A Si1A C60A 107.8(12) . . ?
C60A Si1A C57 113.8(9) . . ?
C60A Si1A C59A 103.6(12) . . ?
Si1A C58A H58D 109.5 . . ?
Si1A C58A H58E 109.5 . . ?
Si1A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
Si1A C59A H59D 109.5 . . ?
Si1A C59A H59E 109.5 . . ?
Si1A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
Si1A C60A H60D 109.5 . . ?
Si1A C60A H60E 109.5 . . ?
Si1A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
N5 C36A C35 113.8(10) . . ?
N5 C36A H36C 108.8 . . ?
N5 C36A H36D 108.8 . . ?
C35 C36A H36C 108.8 . . ?
C35 C36A H36D 108.8 . . ?
H36C C36A H36D 107.7 . . ?
N5 C37A H37C 109.6 . . ?
N5 C37A H37D 109.6 . . ?
N5 C37A C38A 110.3(11) . . ?
H37C C37A H37D 108.1 . . ?
C38A C37A H37C 109.6 . . ?
C38A C37A H37D 109.6 . . ?
C37A C38A H38C 110.3 . . ?
C37A C38A H38D 110.3 . . ?
C37A C38A C39A 106.9(13) . . ?
H38C C38A H38D 108.6 . . ?
C39A C38A H38C 110.3 . . ?
C39A C38A H38D 110.3 . . ?
C38A C39A H39C 109.8 . . ?
C38A C39A H39D 109.8 . . ?
H39C C39A H39D 108.2 . . ?
C40A C39A C38A 109.5(11) . . ?
C40A C39A H39C 109.8 . . ?
C40A C39A H39D 109.8 . . ?
C39A C40A H40C 109.6 . . ?
C39A C40A H40D 109.6 . . ?
C39A C40A C41A 110.4(12) . . ?
H40C C40A H40D 108.1 . . ?
C41A C40A H40C 109.6 . . ?
C41A C40A H40D 109.6 . . ?
N5 C41A C40A 113.8(13) . . ?
N5 C41A H41C 108.8 . . ?
N5 C41A H41D 108.8 . . ?
C40A C41A H41C 108.8 . . ?
C40A C41A H41D 108.8 . . ?
H41C C41A H41D 107.7 . . ?
N6 C43A C44A 107.6(6) . . ?
N6 C43A C45A 107.3(7) . . ?
N6 C43A C46A 115.6(7) . . ?
C44A C43A C45A 109.6(7) . . ?
C44A C43A C46A 108.6(6) . . ?
C46A C43A C45A 108.0(7) . . ?
C43A C44A H44C 109.4 . . ?
C43A C44A H44D 109.4 . . ?
C43A C44A C47A 111.0(6) . . ?
H44C C44A H44D 108.0 . . ?
C47A C44A H44C 109.4 . . ?
C47A C44A H44D 109.4 . . ?
C43A C45A H45C 109.6 . . ?
C43A C45A H45D 109.6 . . ?
C43A C45A C49A 110.4(6) . . ?
H45C C45A H45D 108.1 . . ?
C49A C45A H45C 109.6 . . ?
C49A C45A H45D 109.6 . . ?
C43A C46A H46C 109.6 . . ?
C43A C46A H46D 109.6 . . ?
C43A C46A C51A 110.2(6) . . ?
H46C C46A H46D 108.1 . . ?
C51A C46A H46C 109.6 . . ?
C51A C46A H46D 109.6 . . ?
C44A C47A H47A 110.1 . . ?
C48A C47A C44A 108.3(6) . . ?
C48A C47A H47A 110.1 . . ?
C48A C47A C52A 110.7(6) . . ?
C52A C47A C44A 107.6(6) . . ?
C52A C47A H47A 110.1 . . ?
C47A C48A H48C 109.5 . . ?
C47A C48A H48D 109.5 . . ?
H48C C48A H48D 108.1 . . ?
C49A C48A C47A 110.8(7) . . ?
C49A C48A H48C 109.5 . . ?
C49A C48A H48D 109.5 . . ?
C45A C49A H49A 109.7 . . ?
C48A C49A C45A 109.3(7) . . ?
C48A C49A H49A 109.7 . . ?
C48A C49A C50A 110.4(8) . . ?
C50A C49A C45A 107.9(8) . . ?
C50A C49A H49A 109.7 . . ?
C49A C50A H50C 109.6 . . ?
C49A C50A H50D 109.6 . . ?
C49A C50A C51A 110.2(7) . . ?
H50C C50A H50D 108.1 . . ?
C51A C50A H50C 109.6 . . ?
C51A C50A H50D 109.6 . . ?
C46A C51A C50A 108.8(7) . . ?
C46A C51A H51A 109.7 . . ?
C50A C51A H51A 109.7 . . ?
C52A C51A C46A 108.6(6) . . ?
C52A C51A C50A 110.2(8) . . ?
C52A C51A H51A 109.7 . . ?
C47A C52A H52C 109.7 . . ?
C47A C52A H52D 109.7 . . ?
C51A C52A C47A 109.7(6) . . ?
C51A C52A H52C 109.7 . . ?
C51A C52A H52D 109.7 . . ?
H52C C52A H52D 108.2 . . ?
O1 C53A H53C 110.3 . . ?
O1 C53A H53D 110.3 . . ?
O1 C53A C54A 107.0(8) . . ?
H53C C53A H53D 108.6 . . ?
C54A C53A H53C 110.3 . . ?
C54A C53A H53D 110.3 . . ?
C53A C54A H54C 110.7 . . ?
C53A C54A H54D 110.7 . . ?
C53A C54A C55A 105.4(9) . . ?
H54C C54A H54D 108.8 . . ?
C55A C54A H54C 110.7 . . ?
C55A C54A H54D 110.7 . . ?
C54A C55A H55C 110.5 . . ?
C54A C55A H55D 110.5 . . ?
H55C C55A H55D 108.7 . . ?
C56A C55A C54A 106.1(9) . . ?
C56A C55A H55C 110.5 . . ?
C56A C55A H55D 110.5 . . ?
O1 C56A H56C 109.4 . . ?
O1 C56A H56D 109.4 . . ?
C55A C56A O1 111.2(9) . . ?
C55A C56A H56C 109.4 . . ?
C55A C56A H56D 109.4 . . ?
H56C C56A H56D 108.0 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
C66 C65 H65A 108.5 . . ?
C66 C65 H65B 108.5 . . ?
H65A C65 H65B 107.5 . . ?
C64 C65 C66 115.2(19) . . ?
C64 C65 H65A 108.5 . . ?
C64 C65 H65B 108.5 . . ?
C65 C64 H64A 108.8 . . ?
C65 C64 H64B 108.8 . . ?
C65 C64 C63 113.9(18) . . ?
H64A C64 H64B 107.7 . . ?
C63 C64 H64A 108.8 . . ?
C63 C64 H64B 108.8 . . ?
C64 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
C64 C63 C62 111.9(19) . . ?
H63A C63 H63B 107.9 . . ?
C62 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
C63 C62 H62A 109.6 . . ?
C63 C62 H62B 109.6 . . ?
C63 C62 C61 110.3(18) . . ?
H62A C62 H62B 108.1 . . ?
C61 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 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 O1 C53 C54 163.4(9) . . . . ?
Y1 O1 C56 C55 -173.2(9) . . . . ?
Y1 O1 C53A C54A -177.9(7) . . . . ?
Y1 O1 C56A C55A -175.9(9) . . . . ?
Y1 N6 C43 C44 -51.4(18) . . . . ?
Y1 N6 C43 C45 66.7(17) . . . . ?
Y1 N6 C43 C46 -174.2(11) . . . . ?
Y1 N6 C42 C28 -0.5(4) . . . . ?
Y1 N6 C43A C44A -65.6(8) . . . . ?
Y1 N6 C43A C45A 52.3(9) . . . . ?
Y1 N6 C43A C46A 172.9(5) . . . . ?
Y1 C1 C2 C3 169.1(2) . . . . ?
Y1 C1 C2 C16 -10.6(4) . . . . ?
Y1 C27 C28 C29 175.0(2) . . . . ?
Y1 C27 C28 C42 -3.2(4) . . . . ?
Y1 C57 Si1 C58 45.3(6) . . . . ?
Y1 C57 Si1 C59 165.7(5) . . . . ?
Y1 C57 Si1 C60 -75.1(5) . . . . ?
Y1 C57 Si1A C58A 57.8(15) . . . . ?
Y1 C57 Si1A C59A 177.1(12) . . . . ?
Y1 C57 Si1A C60A -66.0(12) . . . . ?
Y1 N3 C17 C18 -67.8(11) . . . . ?
Y1 N3 C17 C19 49.5(11) . . . . ?
Y1 N3 C17 C20 170.6(7) . . . . ?
Y1 N3A C17A C18A -151(2) . . . . ?
Y1 N3A C17A C19A -33(3) . . . . ?
Y1 N3A C17A C20A 85(3) . . . . ?
O1 C53 C54 C55 10.8(19) . . . . ?
O1 C53A C54A C55A -20.8(16) . . . . ?
C53 O1 C56 C55 -14.2(16) . . . . ?
C53 C54 C55 C56 -19(2) . . . . ?
C54 C55 C56 O1 20.1(19) . . . . ?
C56 O1 C53 C54 1.4(15) . . . . ?
N1 C1 C2 C3 -1.0(4) . . . . ?
N1 C1 C2 C16 179.3(3) . . . . ?
N1 C9 C10 N2 174.9(4) . . . . ?
N2 C11 C12 C13 49.6(13) . . . . ?
N2 C11A C12A C13A 95(2) . . . . ?
N4 C35 C36 N5 179.5(10) . . . . ?
N4 C35 C36A N5 170.1(13) . . . . ?
N4 C27 C28 C29 0.2(4) . . . . ?
N4 C27 C28 C42 -178.0(3) . . . . ?
N5 C37 C38 C39 -54.7(17) . . . . ?
N5 C37A C38A C39A -62(2) . . . . ?
C35 N4 C27 Y1 8.9(6) . . . . ?
C35 N4 C27 C28 -179.2(3) . . . . ?
C35 N4 C34 C29 179.3(3) . . . . ?
C35 N4 C34 C33 -1.9(6) . . . . ?
C36 N5 C37 C38 -175.4(11) . . . . ?
C36 N5 C41 C40 172.8(13) . . . . ?
C37 N5 C36 C35 64.2(17) . . . . ?
C37 N5 C41 C40 -65.3(15) . . . . ?
C37 C38 C39 C40 46.4(18) . . . . ?
C38 C39 C40 C41 -48.7(17) . . . . ?
C39 C40 C41 N5 60.6(17) . . . . ?
C41 N5 C36 C35 -177.0(14) . . . . ?
C41 N5 C37 C38 61.7(15) . . . . ?
N6 C43 C44 C47 170.3(14) . . . . ?
N6 C43 C45 C49 -177.5(15) . . . . ?
N6 C43 C46 C51 -179.8(14) . . . . ?
N6 C43A C44A C47A 174.5(6) . . . . ?
N6 C43A C45A C49A -173.9(7) . . . . ?
N6 C43A C46A C51A -179.7(6) . . . . ?
C43 N6 C42 C28 -178.8(10) . . . . ?
C43 C44 C47 C48 -56.8(18) . . . . ?
C43 C44 C47 C52 63.8(17) . . . . ?
C43 C45 C49 C48 65.1(19) . . . . ?
C43 C45 C49 C50 -59(2) . . . . ?
C43 C46 C51 C50 63.1(18) . . . . ?
C43 C46 C51 C52 -55.1(18) . . . . ?
C44 C43 C45 C49 -59.7(18) . . . . ?
C44 C43 C46 C51 57.0(17) . . . . ?
C44 C47 C48 C49 63.4(17) . . . . ?
C44 C47 C52 C51 -61.3(17) . . . . ?
C45 C43 C44 C47 54.2(17) . . . . ?
C45 C43 C46 C51 -61.1(17) . . . . ?
C45 C49 C50 C51 60(2) . . . . ?
C46 C43 C44 C47 -62.4(17) . . . . ?
C46 C43 C45 C49 57.6(18) . . . . ?
C46 C51 C52 C47 58.3(18) . . . . ?
C47 C48 C49 C45 -66.6(17) . . . . ?
C47 C48 C49 C50 55.2(18) . . . . ?
C48 C47 C52 C51 58.0(18) . . . . ?
C48 C49 C50 C51 -59(2) . . . . ?
C49 C50 C51 C46 -61(2) . . . . ?
C49 C50 C51 C52 58(2) . . . . ?
C50 C51 C52 C47 -59.2(18) . . . . ?
C52 C47 C48 C49 -53.5(18) . . . . ?
C1 N1 C8 C3 -0.7(4) . . . . ?
C1 N1 C8 C7 178.0(4) . . . . ?
C1 N1 C9 C10 -94.5(5) . . . . ?
C1 C2 C3 C4 -177.4(5) . . . . ?
C1 C2 C3 C8 0.6(4) . . . . ?
C1 C2 C16 N3 3.1(10) . . . . ?
C1 C2 C16 N3A -3(3) . . . . ?
C2 C3 C4 C5 178.4(4) . . . . ?
C2 C3 C8 N1 0.0(4) . . . . ?
C2 C3 C8 C7 -178.8(4) . . . . ?
C2 C16 N3 Y1 6.8(11) . . . . ?
C2 C16 N3 C17 -176.1(7) . . . . ?
C2 C16 N3A Y1 15(3) . . . . ?
C2 C16 N3A C17A 178(2) . . . . ?
C3 C2 C16 N3 -176.5(8) . . . . ?
C3 C2 C16 N3A 177(3) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C3 C8 N1 178.5(4) . . . . ?
C4 C3 C8 C7 -0.3(6) . . . . ?
C4 C5 C6 C7 -0.3(8) . . . . ?
C5 C6 C7 C8 0.5(7) . . . . ?
C6 C7 C8 N1 -178.7(4) . . . . ?
C6 C7 C8 C3 -0.2(7) . . . . ?
C8 N1 C1 Y1 -161.1(4) . . . . ?
C8 N1 C1 C2 1.0(4) . . . . ?
C8 N1 C9 C10 81.7(5) . . . . ?
C8 C3 C4 C5 0.5(6) . . . . ?
C9 N1 C1 Y1 15.5(7) . . . . ?
C9 N1 C1 C2 177.6(3) . . . . ?
C9 N1 C8 C3 -177.3(3) . . . . ?
C9 N1 C8 C7 1.3(7) . . . . ?
C10 N2 C11 C12 -171.6(8) . . . . ?
C10 N2 C15 C14 -178.4(7) . . . . ?
C10 N2 C11A C12A 133.2(16) . . . . ?
C10 N2 C15A C14A -171.9(11) . . . . ?
C16 C2 C3 C4 2.2(7) . . . . ?
C16 C2 C3 C8 -179.7(4) . . . . ?
C16 N3 C17 C18 115.7(11) . . . . ?
C16 N3 C17 C19 -127.0(11) . . . . ?
C16 N3 C17 C20 -5.9(14) . . . . ?
C16 N3A C17A C18A 49(4) . . . . ?
C16 N3A C17A C19A 167(3) . . . . ?
C16 N3A C17A C20A -74(4) . . . . ?
C27 N4 C35 C36 103.5(9) . . . . ?
C27 N4 C35 C36A 95.0(12) . . . . ?
C27 N4 C34 C29 0.5(4) . . . . ?
C27 N4 C34 C33 179.3(4) . . . . ?
C27 C28 C29 C30 -179.4(4) . . . . ?
C27 C28 C29 C34 0.1(4) . . . . ?
C27 C28 C42 N6 2.7(5) . . . . ?
C28 C29 C30 C31 179.5(4) . . . . ?
C28 C29 C34 N4 -0.3(4) . . . . ?
C28 C29 C34 C33 -179.2(3) . . . . ?
C29 C28 C42 N6 -175.2(3) . . . . ?
C29 C30 C31 C32 -0.5(6) . . . . ?
C30 C29 C34 N4 179.2(3) . . . . ?
C30 C29 C34 C33 0.3(5) . . . . ?
C30 C31 C32 C33 0.5(7) . . . . ?
C31 C32 C33 C34 0.0(6) . . . . ?
C32 C33 C34 N4 -179.0(4) . . . . ?
C32 C33 C34 C29 -0.4(6) . . . . ?
C34 N4 C35 C36 -75.2(9) . . . . ?
C34 N4 C35 C36A -83.7(12) . . . . ?
C34 N4 C27 Y1 -172.2(3) . . . . ?
C34 N4 C27 C28 -0.4(4) . . . . ?
C34 C29 C30 C31 0.1(5) . . . . ?
C42 N6 C43 C44 126.7(13) . . . . ?
C42 N6 C43 C45 -115.2(14) . . . . ?
C42 N6 C43 C46 3.9(19) . . . . ?
C42 N6 C43A C44A 114.0(7) . . . . ?
C42 N6 C43A C45A -128.0(7) . . . . ?
C42 N6 C43A C46A -7.5(9) . . . . ?
C42 C28 C29 C30 -1.3(7) . . . . ?
C42 C28 C29 C34 178.2(3) . . . . ?
N3 C17 C18 C21 174.0(6) . . . . ?
N3 C17 C19 C23 -173.7(7) . . . . ?
N3 C17 C20 C25 -178.8(8) . . . . ?
C17 C18 C21 C22 -58.6(8) . . . . ?
C17 C18 C21 C26 59.6(8) . . . . ?
C17 C19 C23 C22 57.6(8) . . . . ?
C17 C19 C23 C24 -60.9(9) . . . . ?
C17 C20 C25 C24 58.1(8) . . . . ?
C17 C20 C25 C26 -60.3(7) . . . . ?
C18 C17 C19 C23 -57.8(7) . . . . ?
C18 C17 C20 C25 60.2(7) . . . . ?
C18 C21 C22 C23 64.2(8) . . . . ?
C18 C21 C26 C25 -62.7(8) . . . . ?
C19 C17 C18 C21 58.7(7) . . . . ?
C19 C17 C20 C25 -59.0(7) . . . . ?
C19 C23 C24 C25 62.4(8) . . . . ?
C20 C17 C18 C21 -59.9(7) . . . . ?
C20 C17 C19 C23 60.8(8) . . . . ?
C20 C25 C26 C21 63.0(8) . . . . ?
C21 C22 C23 C19 -63.4(7) . . . . ?
C21 C22 C23 C24 50.8(9) . . . . ?
C22 C21 C26 C25 51.4(8) . . . . ?
C22 C23 C24 C25 -51.8(9) . . . . ?
C23 C24 C25 C20 -62.1(7) . . . . ?
C23 C24 C25 C26 53.4(8) . . . . ?
C24 C25 C26 C21 -53.2(8) . . . . ?
C26 C21 C22 C23 -50.6(9) . . . . ?
C11 N2 C10 C9 -153.5(7) . . . . ?
C11 N2 C15 C14 59.9(10) . . . . ?
C11 C12 C13 C14 -54.1(14) . . . . ?
C12 C13 C14 C15 54.9(12) . . . . ?
C13 C14 C15 N2 -58.0(11) . . . . ?
C15 N2 C10 C9 81.1(7) . . . . ?
C15 N2 C11 C12 -52.1(11) . . . . ?
N3A C17A C18A C21A -174(2) . . . . ?
N3A C17A C19A C23A -164(2) . . . . ?
N3A C17A C20A C25A -167.4(16) . . . . ?
C17A C18A C21A C22A -75(2) . . . . ?
C17A C18A C21A C26A 44(2) . . . . ?
C17A C19A C23A C22A 37(2) . . . . ?
C17A C19A C23A C24A -76(2) . . . . ?
C17A C20A C25A C24A 40(2) . . . . ?
C17A C20A C25A C26A -74.6(19) . . . . ?
C18A C17A C19A C23A -44(2) . . . . ?
C18A C17A C20A C25A 68.4(19) . . . . ?
C18A C21A C22A C23A 67(2) . . . . ?
C18A C21A C26A C25A -57(2) . . . . ?
C19A C17A C18A C21A 67.3(19) . . . . ?
C19A C17A C20A C25A -47.7(19) . . . . ?
C19A C23A C24A C25A 63.7(19) . . . . ?
C20A C17A C18A C21A -48(2) . . . . ?
C20A C17A C19A C23A 73.4(19) . . . . ?
C20A C25A C26A C21A 68.6(18) . . . . ?
C21A C22A C23A C19A -52(3) . . . . ?
C21A C22A C23A C24A 49(2) . . . . ?
C22A C21A C26A C25A 52(2) . . . . ?
C22A C23A C24A C25A -52(2) . . . . ?
C23A C24A C25A C20A -55(2) . . . . ?
C23A C24A C25A C26A 54(2) . . . . ?
C24A C25A C26A C21A -52(2) . . . . ?
C26A C21A C22A C23A -52(2) . . . . ?
C11A N2 C10 C9 171.9(13) . . . . ?
C11A N2 C15A C14A 66.1(19) . . . . ?
C11A C12A C13A C14A -76(2) . . . . ?
C12A C13A C14A C15A 78(3) . . . . ?
C13A C14A C15A N2 -69(2) . . . . ?
C15A N2 C10 C9 54.4(17) . . . . ?
C15A N2 C11A C12A -92(2) . . . . ?
C36A N5 C37A C38A -179.7(14) . . . . ?
C36A N5 C41A C40A -177.0(18) . . . . ?
C37A N5 C36A C35 74(2) . . . . ?
C37A N5 C41A C40A -50(2) . . . . ?
C37A C38A C39A C40A 62.4(18) . . . . ?
C38A C39A C40A C41A -56(2) . . . . ?
C39A C40A C41A N5 49(2) . . . . ?
C41A N5 C36A C35 -158.7(19) . . . . ?
C41A N5 C37A C38A 56(2) . . . . ?
C43A N6 C42 C28 179.8(5) . . . . ?
C43A C44A C47A C48A -59.1(8) . . . . ?
C43A C44A C47A C52A 60.5(8) . . . . ?
C43A C45A C49A C48A 58.3(10) . . . . ?
C43A C45A C49A C50A -61.8(9) . . . . ?
C43A C46A C51A C50A 59.4(8) . . . . ?
C43A C46A C51A C52A -60.6(8) . . . . ?
C44A C43A C45A C49A -57.3(9) . . . . ?
C44A C43A C46A C51A 59.3(8) . . . . ?
C44A C47A C48A C49A 60.2(9) . . . . ?
C44A C47A C52A C51A -61.0(8) . . . . ?
C45A C43A C44A C47A 58.1(8) . . . . ?
C45A C43A C46A C51A -59.5(8) . . . . ?
C45A C49A C50A C51A 61.1(10) . . . . ?
C46A C43A C44A C47A -59.7(8) . . . . ?
C46A C43A C45A C49A 60.9(9) . . . . ?
C46A C51A C52A C47A 61.7(8) . . . . ?
C47A C48A C49A C45A -60.4(9) . . . . ?
C47A C48A C49A C50A 58.1(9) . . . . ?
C48A C47A C52A C51A 57.1(8) . . . . ?
C48A C49A C50A C51A -58.4(10) . . . . ?
C49A C50A C51A C46A -60.5(10) . . . . ?
C49A C50A C51A C52A 58.5(10) . . . . ?
C50A C51A C52A C47A -57.4(8) . . . . ?
C52A C47A C48A C49A -57.5(9) . . . . ?
C53A O1 C56A C55A -16.7(14) . . . . ?
C53A C54A C55A C56A 10.3(18) . . . . ?
C54A C55A C56A O1 3.6(18) . . . . ?
C56A O1 C53A C54A 22.6(13) . . . . ?
C66 C65 C64 C63 -169(3) . . . . ?
C65 C64 C63 C62 89(3) . . . . ?
C64 C63 C62 C61 159(3) . . . . ?

