# 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. 
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data_1a
_database_code_depnum_ccdc_archive 'CCDC 2278697'
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             2023-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H74 Lu N3 O2 Si2'
_chemical_formula_sum            'C44 H74 Lu N3 O2 Si2'
_chemical_formula_weight         908.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.8893(7)
_cell_length_b                   39.791(2)
_cell_length_c                   10.5197(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.6870(10)
_cell_angle_gamma                90
_cell_volume                     4940.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9468
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      26.134
_cell_measurement_theta_min      2.186
_shelx_estimated_absorpt_T_max   0.693
_shelx_estimated_absorpt_T_min   0.669
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1243 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.4067.
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    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_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          0.21
_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  0.0493
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            57484
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.023
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture 300K'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9025
_reflns_number_total             11265
_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       'Bruker D8 Venture diffractometer'
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.164
_refine_diff_density_min         -2.338
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         11265
_refine_ls_number_restraints     1099
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.150
_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)+(0.0119P)²+16.3310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1113
_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
{O2, O2A}
3. Restrained distances
 Lu1-N3 \\sim Lu1-N3A
 with sigma of 0.02
 Lu1-O2A \\sim Lu1-O2
 with sigma of 0.02
 Lu1-O1A \\sim Lu1-O1
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O1 \\sim C35A \\sim C19A \\sim O2 \\sim C10A \\sim N2 \\sim C27A \\sim N3 \\sim
O1A \\sim C10 \\sim C14A \\sim C11 \\sim C23A \\sim C12 \\sim C31A \\sim C13
\\sim C40A \\sim C14 \\sim N2A \\sim C15 \\sim C12A \\sim C17 \\sim C17A \\sim
C18 \\sim C21A \\sim C19 \\sim C25A \\sim C20 \\sim C29A \\sim C21 \\sim C33A
\\sim C22 \\sim C38A \\sim C23 \\sim C43A \\sim C24 \\sim O2A \\sim C25 \\sim
N3A \\sim C26 \\sim C11A \\sim C27 \\sim C13A \\sim C28 \\sim C15A \\sim C29
\\sim C18A \\sim C30 \\sim C20A \\sim C31 \\sim C22A \\sim C32 \\sim C24A \\sim
C33 \\sim C26A \\sim C34 \\sim C28A \\sim C35 \\sim C30A \\sim C36 \\sim C32A
\\sim C38 \\sim C34A \\sim C39 \\sim C36A \\sim C40 \\sim C39A \\sim C42 \\sim
C42A \\sim C43 \\sim C44A \\sim C44: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C39) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C44A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43A)
\\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O2) = Uanis(O2A)
5. Same fragment restrains
{Si1, C38A, C39A, C40A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Si1, C38, C39, C40}
{O1A, C29A, C30A, C31A, C32A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1, C29, C30, C31, C32}
{O2A, C33A, C34A, C35A, C36A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O2, C33, C34, C35, C36}
{Si2, C42A, C43A, C44A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Si2, C42, C43, C44}
{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}
{C16, N3A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A,
C28A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C16, N3, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28}
6. Others
 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(1)
 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(1)
 Sof(O2A)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=
 Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=1-FVAR(2)
 Sof(O2)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=
 Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=FVAR(2)
 Sof(O1A)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=
 Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=1-FVAR(3)
 Sof(O1)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=
 Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=FVAR(3)
 Sof(H16A)=Sof(N3A)=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(4)
 Sof(H16)=Sof(N3)=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(4)
 Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(5)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(5)
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(6)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(6)
7.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C23A(H23A), C26A(H26A)
7.b Secondary CH2 refined with riding coordinates:
 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), C41(H41A,H41B),
  C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C29A(H29C,H29D),
 C30A(H30C,H30D), C31A(H31C,H31D), C32A(H32C,H32D), C33A(H33C,H33D), C34A(H34C,
 H34D), C35A(H35C,H35D), C36A(H36C,H36D), C10A(H10C,H10D), C11A(H11C,H11D),
 C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,H15D)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C16(H16A), C19(H19), C20(H20),
 C21(H21), C19A(H19A), C20A(H20A), C21A(H21A)
7.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C24A(H24D,H24E,H24F),
 C25A(H25D,H25E,H25F), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C38A(H38D,
 H38E,H38F), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C42A(H42D,H42E,H42F),
 C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F)
;
_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
Lu1 Lu 0.37390(2) 0.61009(2) 0.65519(2) 0.04434(8) Uani 1 1 d D . . . .
Si1 Si 0.68015(16) 0.60777(6) 0.9543(2) 0.0711(5) Uani 1 1 d D . . . .
C38 C 0.649(2) 0.5930(10) 1.106(3) 0.105(7) Uani 0.50(5) 1 d D U P A 1
H38A H 0.640382 0.612128 1.156989 0.158 Uiso 0.50(5) 1 calc R U P A 1
H38B H 0.709864 0.579212 1.166116 0.158 Uiso 0.50(5) 1 calc R U P A 1
H38C H 0.579735 0.580195 1.072474 0.158 Uiso 0.50(5) 1 calc R U P A 1
C39 C 0.725(3) 0.5687(6) 0.885(3) 0.090(7) Uani 0.50(5) 1 d D U P A 1
H39A H 0.665340 0.552239 0.859547 0.135 Uiso 0.50(5) 1 calc R U P A 1
H39B H 0.792373 0.559532 0.955701 0.135 Uiso 0.50(5) 1 calc R U P A 1
H39C H 0.739351 0.574471 0.805201 0.135 Uiso 0.50(5) 1 calc R U P A 1
C40 C 0.809(2) 0.6353(8) 1.031(4) 0.098(8) Uani 0.50(5) 1 d D U P A 1
H40A H 0.840060 0.639282 0.963362 0.146 Uiso 0.50(5) 1 calc R U P A 1
H40B H 0.864946 0.624421 1.110772 0.146 Uiso 0.50(5) 1 calc R U P A 1
H40C H 0.788435 0.656409 1.059011 0.146 Uiso 0.50(5) 1 calc R U P A 1
Si2 Si 0.49272(16) 0.57453(5) 0.41468(19) 0.0610(5) Uani 1 1 d D . . . .
C42 C 0.398(2) 0.6010(8) 0.265(2) 0.072(6) Uani 0.49(6) 1 d D U P B 1
H42A H 0.331272 0.588435 0.210181 0.108 Uiso 0.49(6) 1 calc R U P B 1
H42B H 0.437796 0.606956 0.207714 0.108 Uiso 0.49(6) 1 calc R U P B 1
H42C H 0.376914 0.621001 0.299066 0.108 Uiso 0.49(6) 1 calc R U P B 1
C43 C 0.6307(18) 0.5974(9) 0.494(3) 0.081(6) Uani 0.49(6) 1 d D U P B 1
H43A H 0.620012 0.617919 0.535728 0.122 Uiso 0.49(6) 1 calc R U P B 1
H43B H 0.657891 0.602519 0.423957 0.122 Uiso 0.49(6) 1 calc R U P B 1
H43C H 0.684992 0.583569 0.564362 0.122 Uiso 0.49(6) 1 calc R U P B 1
C44 C 0.519(4) 0.5342(5) 0.338(4) 0.097(7) Uani 0.49(6) 1 d D U P B 1
H44A H 0.580546 0.522290 0.407571 0.145 Uiso 0.49(6) 1 calc R U P B 1
H44B H 0.537983 0.539310 0.260992 0.145 Uiso 0.49(6) 1 calc R U P B 1
H44C H 0.451972 0.520606 0.307471 0.145 Uiso 0.49(6) 1 calc R U P B 1
N1 N 0.3863(4) 0.68327(11) 0.4562(5) 0.0465(11) Uani 1 1 d . . . . .
C1 C 0.3350(5) 0.65705(14) 0.4947(6) 0.0458(12) Uani 1 1 d . . . . .
C2 C 0.2218(4) 0.65790(14) 0.3997(5) 0.0456(12) Uani 1 1 d . . . . .
C3 C 0.2045(5) 0.68510(15) 0.3030(6) 0.0514(14) Uani 1 1 d . . . . .
C4 C 0.1131(6) 0.69756(17) 0.1872(7) 0.0704(19) Uani 1 1 d . . . . .
H4 H 0.041410 0.688084 0.159261 0.084 Uiso 1 1 calc R U . . .
C5 C 0.1326(7) 0.72447(19) 0.1153(8) 0.083(2) Uani 1 1 d . . . . .
H5 H 0.072654 0.732924 0.038133 0.100 Uiso 1 1 calc R U . . .
C6 C 0.2370(7) 0.73882(16) 0.1545(7) 0.073(2) Uani 1 1 d . . . . .
H6 H 0.246342 0.756828 0.103751 0.088 Uiso 1 1 calc R U . . .
C7 C 0.3283(6) 0.72731(15) 0.2670(7) 0.0631(17) Uani 1 1 d . . . . .
H7 H 0.399515 0.737065 0.293148 0.076 Uiso 1 1 calc R U . . .
C8 C 0.3105(5) 0.70038(14) 0.3409(6) 0.0498(13) Uani 1 1 d . . . . .
C9 C 0.5056(5) 0.69256(15) 0.5238(6) 0.0550(15) Uani 1 1 d D . . . .
H9AA H 0.534667 0.697119 0.453588 0.066 Uiso 0.786(11) 1 calc R U P C 1
H9AB H 0.548204 0.673887 0.579806 0.066 Uiso 0.786(11) 1 calc R U P C 1
H9BC H 0.533388 0.697681 0.452877 0.066 Uiso 0.214(11) 1 calc R U P C 2
H9BD H 0.548051 0.673411 0.576110 0.066 Uiso 0.214(11) 1 calc R U P C 2
N2 N 0.6367(8) 0.7368(2) 0.658(2) 0.088(2) Uani 0.786(11) 1 d D U P C 1
C10 C 0.5226(11) 0.7234(4) 0.616(2) 0.073(2) Uani 0.786(11) 1 d D U P C 1
H10A H 0.467980 0.740556 0.565235 0.087 Uiso 0.786(11) 1 calc R U P C 1
H10B H 0.509550 0.717461 0.697325 0.087 Uiso 0.786(11) 1 calc R U P C 1
C11 C 0.6463(9) 0.7697(3) 0.7179(15) 0.114(3) Uani 0.786(11) 1 d D U P C 1
H11A H 0.645523 0.768249 0.809573 0.137 Uiso 0.786(11) 1 calc R U P C 1
H11B H 0.584140 0.783880 0.660083 0.137 Uiso 0.786(11) 1 calc R U P C 1
C12 C 0.7664(10) 0.7846(3) 0.7272(15) 0.124(3) Uani 0.786(11) 1 d D U P C 1
H12A H 0.773849 0.782149 0.639480 0.149 Uiso 0.786(11) 1 calc R U P C 1
H12B H 0.774734 0.808092 0.753736 0.149 Uiso 0.786(11) 1 calc R U P C 1
C13 C 0.8524(11) 0.7628(3) 0.8395(15) 0.131(4) Uani 0.786(11) 1 d D U P C 1
H13A H 0.928479 0.771199 0.862287 0.158 Uiso 0.786(11) 1 calc R U P C 1
H13B H 0.837601 0.763294 0.922935 0.158 Uiso 0.786(11) 1 calc R U P C 1
C14 C 0.8414(10) 0.7282(3) 0.7849(16) 0.127(3) Uani 0.786(11) 1 d D U P C 1
H14A H 0.896410 0.713592 0.852584 0.153 Uiso 0.786(11) 1 calc R U P C 1
H14B H 0.854664 0.727805 0.700474 0.153 Uiso 0.786(11) 1 calc R U P C 1
C15 C 0.7187(10) 0.7159(3) 0.7545(15) 0.111(3) Uani 0.786(11) 1 d D U P C 1
H15A H 0.709283 0.693106 0.718581 0.134 Uiso 0.786(11) 1 calc R U P C 1
H15B H 0.707506 0.715550 0.840338 0.134 Uiso 0.786(11) 1 calc R U P C 1
C16 C 0.1413(5) 0.63346(15) 0.3994(6) 0.0528(14) Uani 1 1 d D . . . .
H16 H 0.069390 0.633927 0.327791 0.063 Uiso 0.54(2) 1 calc R U P D 1
H16A H 0.068314 0.634626 0.330326 0.063 Uiso 0.46(2) 1 calc R U P D 2
N3 N 0.1642(10) 0.6097(5) 0.498(2) 0.054(3) Uani 0.54(2) 1 d D U P D 1
C17 C 0.071(2) 0.5855(5) 0.461(4) 0.061(2) Uani 0.54(2) 1 d D U P D 1
C18 C 0.0559(16) 0.5601(5) 0.364(2) 0.069(3) Uani 0.54(2) 1 d D U P D 1
C19 C -0.0372(13) 0.5385(4) 0.333(2) 0.075(3) Uani 0.54(2) 1 d D U P D 1
H19 H -0.048720 0.521409 0.268701 0.090 Uiso 0.54(2) 1 calc R U P D 1
C20 C -0.1117(13) 0.5422(4) 0.396(2) 0.077(3) Uani 0.54(2) 1 d D U P D 1
H20 H -0.171483 0.527179 0.376036 0.092 Uiso 0.54(2) 1 calc R U P D 1
C21 C -0.0984(14) 0.5673(4) 0.486(2) 0.074(3) Uani 0.54(2) 1 d D U P D 1
H21 H -0.150548 0.569653 0.526391 0.088 Uiso 0.54(2) 1 calc R U P D 1
C22 C -0.007(2) 0.5904(5) 0.523(3) 0.069(2) Uani 0.54(2) 1 d D U P D 1
C23 C 0.1297(16) 0.5566(5) 0.2838(19) 0.072(3) Uani 0.54(2) 1 d D U P D 1
H23 H 0.199346 0.569386 0.333660 0.087 Uiso 0.54(2) 1 calc R U P D 1
C24 C 0.0720(18) 0.5721(6) 0.1399(19) 0.086(5) Uani 0.54(2) 1 d D U P D 1
H24A H 0.121324 0.570435 0.091904 0.129 Uiso 0.54(2) 1 calc R U P D 1
H24B H 0.055429 0.595269 0.148451 0.129 Uiso 0.54(2) 1 calc R U P D 1
H24C H 0.002799 0.560226 0.088614 0.129 Uiso 0.54(2) 1 calc R U P D 1
C25 C 0.165(2) 0.5195(5) 0.276(2) 0.090(5) Uani 0.54(2) 1 d D U P D 1
H25A H 0.097703 0.505927 0.233626 0.135 Uiso 0.54(2) 1 calc R U P D 1
H25B H 0.208360 0.511295 0.367969 0.135 Uiso 0.54(2) 1 calc R U P D 1
H25C H 0.208939 0.518229 0.221559 0.135 Uiso 0.54(2) 1 calc R U P D 1
C26 C 0.0098(18) 0.6184(4) 0.6269(18) 0.072(3) Uani 0.54(2) 1 d D U P D 1
H26 H 0.090737 0.623873 0.664780 0.087 Uiso 0.54(2) 1 calc R U P D 1
C27 C -0.017(2) 0.6087(6) 0.752(2) 0.099(5) Uani 0.54(2) 1 d D U P D 1
H27A H -0.096995 0.610648 0.726954 0.148 Uiso 0.54(2) 1 calc R U P D 1
H27B H 0.022772 0.623535 0.828014 0.148 Uiso 0.54(2) 1 calc R U P D 1
H27C H 0.006601 0.585994 0.778635 0.148 Uiso 0.54(2) 1 calc R U P D 1
C28 C -0.052(2) 0.6506(5) 0.559(2) 0.095(5) Uani 0.54(2) 1 d D U P D 1
H28A H -0.031388 0.656848 0.484197 0.143 Uiso 0.54(2) 1 calc R U P D 1
H28B H -0.032473 0.668284 0.626264 0.143 Uiso 0.54(2) 1 calc R U P D 1
H28C H -0.132764 0.646788 0.522735 0.143 Uiso 0.54(2) 1 calc R U P D 1
C37 C 0.5570(5) 0.62638(16) 0.8144(6) 0.0624(17) Uani 1 1 d . . . . .
H37A H 0.589947 0.635656 0.753832 0.075 Uiso 1 1 calc R U . . .
H37B H 0.540812 0.645716 0.859587 0.075 Uiso 1 1 calc R U . . .
C41 C 0.4351(5) 0.56803(15) 0.5452(6) 0.0544(15) Uani 1 1 d . . . . .
H41A H 0.492166 0.555351 0.619195 0.065 Uiso 1 1 calc R U . . .
H41B H 0.371075 0.553023 0.502968 0.065 Uiso 1 1 calc R U . . .
O1 O 0.2996(15) 0.6439(4) 0.7892(12) 0.0684(18) Uani 0.699(11) 1 d D U P D 1
C29 C 0.2615(15) 0.6778(4) 0.7567(12) 0.077(3) Uani 0.699(11) 1 d D U P D 1
H29A H 0.196284 0.678758 0.668548 0.093 Uiso 0.699(11) 1 calc R U P D 1
H29B H 0.321105 0.691693 0.750565 0.093 Uiso 0.699(11) 1 calc R U P D 1
C30 C 0.2309(13) 0.6896(3) 0.8693(12) 0.087(3) Uani 0.699(11) 1 d D U P D 1
H30A H 0.254161 0.712732 0.892732 0.105 Uiso 0.699(11) 1 calc R U P D 1
H30B H 0.149691 0.688023 0.842410 0.105 Uiso 0.699(11) 1 calc R U P D 1
C31 C 0.2911(14) 0.6674(3) 0.9867(12) 0.095(3) Uani 0.699(11) 1 d D U P D 1
H31A H 0.359576 0.678282 1.050661 0.114 Uiso 0.699(11) 1 calc R U P D 1
H31B H 0.243611 0.662281 1.036016 0.114 Uiso 0.699(11) 1 calc R U P D 1
C32 C 0.3184(13) 0.6377(3) 0.9336(12) 0.083(3) Uani 0.699(11) 1 d D U P D 1
H32A H 0.270866 0.619344 0.939131 0.099 Uiso 0.699(11) 1 calc R U P D 1
H32B H 0.396915 0.631712 0.987196 0.099 Uiso 0.699(11) 1 calc R U P D 1
O2 O 0.3274(4) 0.56692(11) 0.7786(5) 0.0682(11) Uani 0.730(8) 1 d D U P D 1
C33 C 0.2238(9) 0.5584(3) 0.7908(13) 0.088(2) Uani 0.730(8) 1 d D U P D 1
H33A H 0.191338 0.578304 0.813368 0.106 Uiso 0.730(8) 1 calc R U P D 1
H33B H 0.169913 0.549607 0.703042 0.106 Uiso 0.730(8) 1 calc R U P D 1
C34 C 0.2450(9) 0.5342(3) 0.8950(13) 0.084(2) Uani 0.730(8) 1 d D U P D 1
H34A H 0.183368 0.518110 0.869208 0.100 Uiso 0.730(8) 1 calc R U P D 1
H34B H 0.254094 0.544699 0.982015 0.100 Uiso 0.730(8) 1 calc R U P D 1
C35 C 0.3537(11) 0.5172(3) 0.9074(15) 0.091(3) Uani 0.730(8) 1 d D U P D 1
H35A H 0.405596 0.515179 1.004103 0.109 Uiso 0.730(8) 1 calc R U P D 1
H35B H 0.338207 0.494863 0.866811 0.109 Uiso 0.730(8) 1 calc R U P D 1
C36 C 0.4015(10) 0.5384(3) 0.8327(14) 0.083(2) Uani 0.730(8) 1 d D U P D 1
H36A H 0.476421 0.545968 0.894551 0.100 Uiso 0.730(8) 1 calc R U P D 1
H36B H 0.408317 0.525904 0.757245 0.100 Uiso 0.730(8) 1 calc R U P D 1
O1A O 0.302(4) 0.6423(9) 0.797(3) 0.073(3) Uani 0.301(11) 1 d D U P D 2
C29A C 0.289(4) 0.6777(9) 0.775(2) 0.079(3) Uani 0.301(11) 1 d D U P D 2
H29C H 0.209978 0.683541 0.725948 0.095 Uiso 0.301(11) 1 calc R U P D 2
H29D H 0.330645 0.685498 0.721587 0.095 Uiso 0.301(11) 1 calc R U P D 2
C30A C 0.335(3) 0.6929(6) 0.913(3) 0.092(3) Uani 0.301(11) 1 d D U P D 2
H30C H 0.398087 0.707410 0.922675 0.110 Uiso 0.301(11) 1 calc R U P D 2
H30D H 0.276994 0.706508 0.925050 0.110 Uiso 0.301(11) 1 calc R U P D 2
C31A C 0.372(3) 0.6671(6) 1.017(2) 0.095(4) Uani 0.301(11) 1 d D U P D 2
H31C H 0.445982 0.672349 1.087747 0.114 Uiso 0.301(11) 1 calc R U P D 2
H31D H 0.318710 0.664436 1.060236 0.114 Uiso 0.301(11) 1 calc R U P D 2
C32A C 0.376(3) 0.6387(6) 0.945(3) 0.085(3) Uani 0.301(11) 1 d D U P D 2
H32C H 0.351336 0.619557 0.982962 0.103 Uiso 0.301(11) 1 calc R U P D 2
H32D H 0.453091 0.634754 0.955962 0.103 Uiso 0.301(11) 1 calc R U P D 2
O2A O 0.3274(4) 0.56692(11) 0.7786(5) 0.0682(11) Uani 0.270(8) 1 d D U P D 2
C33A C 0.4142(18) 0.5529(7) 0.902(3) 0.082(3) Uani 0.270(8) 1 d D U P D 2
H33C H 0.468353 0.540367 0.877775 0.099 Uiso 0.270(8) 1 calc R U P D 2
H33D H 0.454340 0.570730 0.965535 0.099 Uiso 0.270(8) 1 calc R U P D 2
C34A C 0.360(2) 0.5314(8) 0.964(2) 0.087(3) Uani 0.270(8) 1 d D U P D 2
H34C H 0.331758 0.543824 1.022444 0.104 Uiso 0.270(8) 1 calc R U P D 2
H34D H 0.411400 0.513926 1.018666 0.104 Uiso 0.270(8) 1 calc R U P D 2
C35A C 0.264(3) 0.5168(7) 0.837(3) 0.087(3) Uani 0.270(8) 1 d D U P D 2
H35C H 0.284027 0.494566 0.816705 0.104 Uiso 0.270(8) 1 calc R U P D 2
H35D H 0.195615 0.515212 0.853735 0.104 Uiso 0.270(8) 1 calc R U P D 2
C36A C 0.248(2) 0.5392(6) 0.724(2) 0.085(3) Uani 0.270(8) 1 d D U P D 2
H36C H 0.170604 0.547602 0.685766 0.102 Uiso 0.270(8) 1 calc R U P D 2
H36D H 0.261609 0.527603 0.651472 0.102 Uiso 0.270(8) 1 calc R U P D 2
N2A N 0.634(3) 0.7387(8) 0.649(8) 0.096(3) Uani 0.214(11) 1 d D U P C 2
C10A C 0.529(4) 0.7226(14) 0.621(8) 0.082(4) Uani 0.214(11) 1 d D U P C 2
H10C H 0.468050 0.738867 0.580719 0.098 Uiso 0.214(11) 1 calc R U P C 2
H10D H 0.527014 0.715120 0.708346 0.098 Uiso 0.214(11) 1 calc R U P C 2
C11A C 0.643(3) 0.7736(9) 0.636(4) 0.110(4) Uani 0.214(11) 1 d D U P C 2
H11C H 0.569148 0.783901 0.609493 0.132 Uiso 0.214(11) 1 calc R U P C 2
H11D H 0.669156 0.778053 0.562938 0.132 Uiso 0.214(11) 1 calc R U P C 2
C12A C 0.730(3) 0.7900(10) 0.778(5) 0.121(4) Uani 0.214(11) 1 d D U P C 2
H12C H 0.729961 0.814322 0.771304 0.145 Uiso 0.214(11) 1 calc R U P C 2
H12D H 0.710049 0.783874 0.855034 0.145 Uiso 0.214(11) 1 calc R U P C 2
C13A C 0.844(3) 0.7757(10) 0.798(5) 0.125(4) Uani 0.214(11) 1 d D U P C 2
H13C H 0.890756 0.793144 0.783917 0.150 Uiso 0.214(11) 1 calc R U P C 2
H13D H 0.882412 0.767397 0.892666 0.150 Uiso 0.214(11) 1 calc R U P C 2
C14A C 0.829(3) 0.7480(11) 0.699(5) 0.122(4) Uani 0.214(11) 1 d D U P C 2
H14C H 0.900647 0.736270 0.722201 0.147 Uiso 0.214(11) 1 calc R U P C 2
H14D H 0.804726 0.756783 0.605880 0.147 Uiso 0.214(11) 1 calc R U P C 2
C15A C 0.738(3) 0.7232(9) 0.709(6) 0.110(4) Uani 0.214(11) 1 d D U P C 2
H15C H 0.737386 0.702393 0.660781 0.132 Uiso 0.214(11) 1 calc R U P C 2
H15D H 0.754570 0.717887 0.805537 0.132 Uiso 0.214(11) 1 calc R U P C 2
N3A N 0.1653(12) 0.6090(6) 0.493(3) 0.053(3) Uani 0.46(2) 1 d D U P D 2
C17A C 0.068(3) 0.5864(6) 0.464(4) 0.061(2) Uani 0.46(2) 1 d D U P D 2
C18A C 0.0586(18) 0.5567(5) 0.390(2) 0.068(3) Uani 0.46(2) 1 d D U P D 2
C19A C -0.0225(15) 0.5332(5) 0.390(2) 0.076(3) Uani 0.46(2) 1 d D U P D 2
H19A H -0.029922 0.512953 0.343102 0.091 Uiso 0.46(2) 1 calc R U P D 2
C20A C -0.0913(16) 0.5399(5) 0.459(3) 0.077(3) Uani 0.46(2) 1 d D U P D 2
H20A H -0.147010 0.524437 0.453664 0.092 Uiso 0.46(2) 1 calc R U P D 2
C21A C -0.0799(16) 0.5680(5) 0.533(2) 0.076(3) Uani 0.46(2) 1 d D U P D 2
H21A H -0.124955 0.571287 0.582197 0.091 Uiso 0.46(2) 1 calc R U P D 2
C22A C 0.000(2) 0.5929(6) 0.537(3) 0.069(2) Uani 0.46(2) 1 d D U P D 2
C23A C 0.1301(18) 0.5493(5) 0.309(2) 0.072(3) Uani 0.46(2) 1 d D U P D 2
H23A H 0.193829 0.565084 0.342405 0.087 Uiso 0.46(2) 1 calc R U P D 2
C24A C 0.066(2) 0.5563(6) 0.154(2) 0.091(6) Uani 0.46(2) 1 d D U P D 2
H24D H 0.112703 0.550817 0.105678 0.136 Uiso 0.46(2) 1 calc R U P D 2
H24E H 0.045613 0.579708 0.140469 0.136 Uiso 0.46(2) 1 calc R U P D 2
H24F H -0.001933 0.542923 0.118328 0.136 Uiso 0.46(2) 1 calc R U P D 2
C25A C 0.182(2) 0.5134(6) 0.337(3) 0.089(6) Uani 0.46(2) 1 d D U P D 2
H25D H 0.124098 0.497169 0.291574 0.133 Uiso 0.46(2) 1 calc R U P D 2
H25E H 0.214372 0.509229 0.435345 0.133 Uiso 0.46(2) 1 calc R U P D 2
H25F H 0.240282 0.511772 0.302257 0.133 Uiso 0.46(2) 1 calc R U P D 2
C26A C 0.004(2) 0.6261(5) 0.611(2) 0.075(3) Uani 0.46(2) 1 d D U P D 2
H26A H 0.080760 0.635238 0.642119 0.090 Uiso 0.46(2) 1 calc R U P D 2
C27A C -0.028(3) 0.6235(7) 0.736(2) 0.096(5) Uani 0.46(2) 1 d D U P D 2
H27D H -0.101489 0.613348 0.708202 0.144 Uiso 0.46(2) 1 calc R U P D 2
H27E H -0.029574 0.645585 0.772387 0.144 Uiso 0.46(2) 1 calc R U P D 2
H27F H 0.026961 0.609981 0.807118 0.144 Uiso 0.46(2) 1 calc R U P D 2
C28A C -0.079(2) 0.6509(7) 0.506(3) 0.094(6) Uani 0.46(2) 1 d D U P D 2
H28D H -0.053535 0.655760 0.433939 0.141 Uiso 0.46(2) 1 calc R U P D 2
H28E H -0.081804 0.671335 0.553182 0.141 Uiso 0.46(2) 1 calc R U P D 2
H28F H -0.153212 0.641074 0.466200 0.141 Uiso 0.46(2) 1 calc R U P D 2
C38A C 0.659(2) 0.6093(10) 1.1207(19) 0.096(7) Uani 0.50(5) 1 d D U P A 2
H38D H 0.637993 0.631719 1.135089 0.143 Uiso 0.50(5) 1 calc R U P A 2
H38E H 0.728093 0.603134 1.196667 0.143 Uiso 0.50(5) 1 calc R U P A 2
H38F H 0.599937 0.593974 1.115409 0.143 Uiso 0.50(5) 1 calc R U P A 2
C39A C 0.718(3) 0.5637(5) 0.922(4) 0.093(7) Uani 0.50(5) 1 d D U P A 2
H39D H 0.649522 0.551008 0.875640 0.139 Uiso 0.50(5) 1 calc R U P A 2
H39E H 0.762189 0.553187 1.009577 0.139 Uiso 0.50(5) 1 calc R U P A 2
H39F H 0.760433 0.564450 0.865923 0.139 Uiso 0.50(5) 1 calc R U P A 2
C40A C 0.8096(19) 0.6348(7) 0.986(3) 0.080(6) Uani 0.50(5) 1 d D U P A 2
H40D H 0.787717 0.657993 0.972519 0.120 Uiso 0.50(5) 1 calc R U P A 2
H40E H 0.842441 0.628488 0.922111 0.120 Uiso 0.50(5) 1 calc R U P A 2
H40F H 0.864158 0.631480 1.079382 0.120 Uiso 0.50(5) 1 calc R U P A 2
C42A C 0.380(2) 0.5896(10) 0.247(2) 0.083(7) Uani 0.51(6) 1 d D U P B 2
H42D H 0.321915 0.572693 0.210708 0.125 Uiso 0.51(6) 1 calc R U P B 2
H42E H 0.412477 0.593746 0.180847 0.125 Uiso 0.51(6) 1 calc R U P B 2
H42F H 0.346843 0.609938 0.262702 0.125 Uiso 0.51(6) 1 calc R U P B 2
C43A C 0.607(2) 0.6079(7) 0.464(4) 0.087(7) Uani 0.51(6) 1 d D U P B 2
H43D H 0.572030 0.629587 0.438344 0.130 Uiso 0.51(6) 1 calc R U P B 2
H43E H 0.655511 0.603698 0.417434 0.130 Uiso 0.51(6) 1 calc R U P B 2
H43F H 0.649996 0.607291 0.562991 0.130 Uiso 0.51(6) 1 calc R U P B 2
C44A C 0.561(3) 0.5364(6) 0.375(4) 0.096(7) Uani 0.51(6) 1 d D U P B 2
H44D H 0.621453 0.528659 0.457937 0.145 Uiso 0.51(6) 1 calc R U P B 2
H44E H 0.590915 0.542194 0.307211 0.145 Uiso 0.51(6) 1 calc R U P B 2
H44F H 0.505638 0.518907 0.337995 0.145 Uiso 0.51(6) 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 C1 2.432(5) . ?
Lu1 N3 2.541(10) . ?
Lu1 C37 2.370(6) . ?
Lu1 C41 2.345(6) . ?
Lu1 O1 2.409(7) . ?
Lu1 O2 2.371(4) . ?
Lu1 O1A 2.413(15) . ?
Lu1 O2A 2.371(4) . ?
Lu1 N3A 2.541(11) . ?
Si1 C38 1.893(14) . ?
Si1 C39 1.903(14) . ?
Si1 C40 1.883(14) . ?
Si1 C37 1.832(6) . ?
Si1 C38A 1.878(14) . ?
Si1 C39A 1.885(14) . ?
Si1 C40A 1.898(13) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
Si2 C42 1.882(13) . ?
Si2 C43 1.870(13) . ?
Si2 C44 1.884(13) . ?
Si2 C41 1.823(6) . ?
Si2 C42A 1.880(13) . ?
Si2 C43A 1.890(14) . ?
Si2 C44A 1.886(13) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
N1 C1 1.380(7) . ?
N1 C8 1.392(7) . ?
N1 C9 1.459(7) . ?
C1 C2 1.399(7) . ?
C2 C3 1.440(7) . ?
C2 C16 1.421(8) . ?
C3 C4 1.402(8) . ?
C3 C8 1.398(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.364(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.396(8) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10 1.523(9) . ?
C9 C10A 1.525(19) . ?
N2 C10 1.455(10) . ?
N2 C11 1.436(14) . ?
N2 C15 1.408(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.624(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.523(16) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.479(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.560(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C16 H16A 0.9300 . ?
C16 N3 1.341(12) . ?
C16 N3A 1.332(13) . ?
N3 C17 1.467(11) . ?
C17 C18 1.393(13) . ?
C17 C22 1.405(12) . ?
C18 C19 1.404(13) . ?
C18 C23 1.513(14) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.340(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.422(13) . ?
C22 C26 1.517(14) . ?
C23 H23 0.9800 . ?
C23 C24 1.523(15) . ?
C23 C25 1.557(15) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.536(15) . ?
C26 C28 1.529(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 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
O1 C29 1.429(10) . ?
O1 C32 1.460(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.467(14) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.460(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.412(12) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
O2 C33 1.433(11) . ?
O2 C36 1.445(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.400(12) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.514(13) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.450(13) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
O1A C29A 1.425(17) . ?
O1A C32A 1.473(19) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.457(19) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C31A 1.433(19) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C31A C32A 1.370(18) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
O2A C33A 1.441(18) . ?
O2A C36A 1.458(18) . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A C34A 1.42(2) . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C35A 1.52(2) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C36A 1.43(2) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
N2A C10A 1.418(18) . ?
N2A C11A 1.41(2) . ?
N2A C15A 1.377(19) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.61(2) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.51(2) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.47(2) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.58(2) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
N3A C17A 1.467(12) . ?
C17A C18A 1.396(14) . ?
C17A C22A 1.404(13) . ?
C18A C19A 1.404(14) . ?
C18A C23A 1.512(15) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.377(16) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.339(16) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.417(14) . ?
C22A C26A 1.520(15) . ?
C23A H23A 0.9800 . ?
C23A C24A 1.529(17) . ?
C23A C25A 1.554(16) . ?
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 1.539(16) . ?
C26A C28A 1.545(17) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Lu1 N3 71.5(3) . . ?
C1 Lu1 N3A 71.4(3) . . ?
C37 Lu1 C1 98.6(2) . . ?
C37 Lu1 N3 163.5(7) . . ?
C37 Lu1 O1 87.2(5) . . ?
C37 Lu1 O2 102.1(2) . . ?
C37 Lu1 O1A 86.5(11) . . ?
C37 Lu1 O2A 102.1(2) . . ?
C37 Lu1 N3A 164.5(7) . . ?
C41 Lu1 C1 102.84(19) . . ?
C41 Lu1 N3 98.9(8) . . ?
C41 Lu1 C37 96.1(2) . . ?
C41 Lu1 O1 168.4(4) . . ?
C41 Lu1 O2 87.83(18) . . ?
C41 Lu1 O1A 166.5(10) . . ?
C41 Lu1 O2A 87.83(18) . . ?
C41 Lu1 N3A 97.6(9) . . ?
O1 Lu1 C1 87.6(4) . . ?
O1 Lu1 N3 79.4(9) . . ?
O2 Lu1 C1 155.52(17) . . ?
O2 Lu1 N3 85.2(3) . . ?
O2 Lu1 O1 80.6(4) . . ?
O1A Lu1 C1 89.8(9) . . ?
O1A Lu1 N3A 81.9(13) . . ?
O2A Lu1 C1 155.52(17) . . ?
O2A Lu1 O1A 78.7(10) . . ?
O2A Lu1 N3A 85.5(3) . . ?
C38 Si1 C39 105.6(10) . . ?
C40 Si1 C38 105.6(10) . . ?
C40 Si1 C39 106.9(11) . . ?
C37 Si1 C38 113.1(9) . . ?
C37 Si1 C39 108.7(11) . . ?
C37 Si1 C40 116.2(12) . . ?
C37 Si1 C38A 109.4(10) . . ?
C37 Si1 C39A 115.8(11) . . ?
C37 Si1 C40A 109.2(11) . . ?
C38A Si1 C39A 109.9(10) . . ?
C38A Si1 C40A 105.3(9) . . ?
C39A Si1 C40A 106.7(11) . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 Si2 C44 106.5(10) . . ?
C43 Si2 C42 106.4(10) . . ?
C43 Si2 C44 107.7(11) . . ?
C41 Si2 C42 112.9(10) . . ?
C41 Si2 C43 109.5(10) . . ?
C41 Si2 C44 113.4(11) . . ?
C41 Si2 C42A 110.9(11) . . ?
C41 Si2 C43A 113.4(10) . . ?
C41 Si2 C44A 115.0(11) . . ?
C42A Si2 C43A 105.0(10) . . ?
C42A Si2 C44A 107.5(11) . . ?
C44A Si2 C43A 104.3(10) . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 N1 C8 112.0(5) . . ?
C1 N1 C9 125.7(5) . . ?
C8 N1 C9 122.3(5) . . ?
N1 C1 Lu1 142.7(4) . . ?
N1 C1 C2 104.9(5) . . ?
C2 C1 Lu1 112.3(4) . . ?
C1 C2 C3 110.1(5) . . ?
C1 C2 C16 122.5(5) . . ?
C16 C2 C3 127.4(5) . . ?
C4 C3 C2 135.8(6) . . ?
C8 C3 C2 105.6(5) . . ?
C8 C3 C4 118.5(6) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(7) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(7) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(7) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 121.3 . . ?
C6 C7 C8 117.4(7) . . ?
C8 C7 H7 121.3 . . ?
N1 C8 C3 107.4(5) . . ?
N1 C8 C7 130.2(6) . . ?
C7 C8 C3 122.4(6) . . ?
N1 C9 H9AA 109.3 . . ?
N1 C9 H9AB 109.3 . . ?
N1 C9 H9BC 108.7 . . ?
N1 C9 H9BD 108.7 . . ?
N1 C9 C10 111.6(6) . . ?
N1 C9 C10A 114.1(16) . . ?
H9AA C9 H9AB 108.0 . . ?
H9BC C9 H9BD 107.6 . . ?
C10 C9 H9AA 109.3 . . ?
C10 C9 H9AB 109.3 . . ?
C10A C9 H9BC 108.7 . . ?
C10A C9 H9BD 108.7 . . ?
C11 N2 C10 111.4(10) . . ?
C15 N2 C10 112.2(11) . . ?
C15 N2 C11 108.3(13) . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
N2 C10 C9 111.0(8) . . ?
N2 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N2 C11 H11A 110.6 . . ?
N2 C11 H11B 110.6 . . ?
N2 C11 C12 105.7(12) . . ?
H11A C11 H11B 108.7 . . ?
C12 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
C11 C12 H12A 111.2 . . ?
C11 C12 H12B 111.2 . . ?
H12A C12 H12B 109.2 . . ?
C13 C12 C11 102.6(12) . . ?
C13 C12 H12A 111.2 . . ?
C13 C12 H12B 111.2 . . ?
C12 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 C12 107.6(10) . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
C13 C14 C15 107.7(11) . . ?
H14A C14 H14B 108.5 . . ?
C15 C14 H14A 110.2 . . ?
C15 C14 H14B 110.2 . . ?
N2 C15 C14 111.6(10) . . ?
N2 C15 H15A 109.3 . . ?
N2 C15 H15B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C2 C16 H16 118.5 . . ?
C2 C16 H16A 118.4 . . ?
N3 C16 C2 123.0(7) . . ?
N3 C16 H16 118.5 . . ?
N3A C16 C2 123.1(7) . . ?
N3A C16 H16A 118.4 . . ?
C16 N3 Lu1 110.3(6) . . ?
C16 N3 C17 111.0(16) . . ?
C17 N3 Lu1 136.0(18) . . ?
C18 C17 N3 121.6(14) . . ?
C18 C17 C22 121.4(12) . . ?
C22 C17 N3 116.8(13) . . ?
C17 C18 C19 118.0(12) . . ?
C17 C18 C23 122.9(12) . . ?
C19 C18 C23 118.9(12) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.3(13) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(12) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(12) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 C21 117.2(12) . . ?
C17 C22 C26 120.9(12) . . ?
C21 C22 C26 121.9(12) . . ?
C18 C23 H23 107.4 . . ?
C18 C23 C24 110.7(12) . . ?
C18 C23 C25 112.2(13) . . ?
C24 C23 H23 107.4 . . ?
C24 C23 C25 111.5(13) . . ?
C25 C23 H23 107.4 . . ?
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 106.0 . . ?
C22 C26 C27 114.9(13) . . ?
C22 C26 C28 112.4(14) . . ?
C27 C26 H26 106.0 . . ?
C28 C26 H26 106.0 . . ?
C28 C26 C27 110.8(13) . . ?
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 . . ?
Lu1 C37 H37A 102.4 . . ?
Lu1 C37 H37B 102.4 . . ?
Si1 C37 Lu1 138.8(4) . . ?
Si1 C37 H37A 102.4 . . ?
Si1 C37 H37B 102.4 . . ?
H37A C37 H37B 104.9 . . ?
Lu1 C41 H41A 105.8 . . ?
Lu1 C41 H41B 105.8 . . ?
Si2 C41 Lu1 126.2(3) . . ?
Si2 C41 H41A 105.8 . . ?
Si2 C41 H41B 105.8 . . ?
H41A C41 H41B 106.2 . . ?
C29 O1 Lu1 124.5(9) . . ?
C29 O1 C32 107.8(7) . . ?
C32 O1 Lu1 125.2(8) . . ?
O1 C29 H29A 110.4 . . ?
O1 C29 H29B 110.4 . . ?
O1 C29 C30 106.6(9) . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 H29A 110.4 . . ?
C30 C29 H29B 110.4 . . ?
C29 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 C29 105.4(9) . . ?
C31 C30 H30A 110.7 . . ?
C31 C30 H30B 110.7 . . ?
C30 C31 H31A 110.2 . . ?
C30 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 C30 107.6(9) . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
O1 C32 H32A 110.1 . . ?
O1 C32 H32B 110.1 . . ?
C31 C32 O1 107.8(8) . . ?
C31 C32 H32A 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.5 . . ?
C33 O2 Lu1 132.1(5) . . ?
C33 O2 C36 105.7(6) . . ?
C36 O2 Lu1 120.8(5) . . ?
O2 C33 H33A 109.7 . . ?
O2 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 O2 109.7(8) . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C33 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
C33 C34 C35 104.9(9) . . ?
H34A C34 H34B 108.8 . . ?
C35 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C34 C35 H35A 110.6 . . ?
C34 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 C34 105.8(8) . . ?
C36 C35 H35A 110.6 . . ?
C36 C35 H35B 110.6 . . ?
O2 C36 C35 108.3(8) . . ?
O2 C36 H36A 110.0 . . ?
O2 C36 H36B 110.0 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C29A O1A Lu1 118(2) . . ?
C29A O1A C32A 104.3(18) . . ?
C32A O1A Lu1 111.0(19) . . ?
O1A C29A H29C 110.5 . . ?
O1A C29A H29D 110.5 . . ?
O1A C29A C30A 106.1(15) . . ?
H29C C29A H29D 108.7 . . ?
C30A C29A H29C 110.5 . . ?
C30A C29A H29D 110.5 . . ?
C29A C30A H30C 109.7 . . ?
C29A C30A H30D 109.7 . . ?
H30C C30A H30D 108.2 . . ?
C31A C30A C29A 109.8(16) . . ?
C31A C30A H30C 109.7 . . ?
C31A C30A H30D 109.7 . . ?
C30A C31A H31C 110.9 . . ?
C30A C31A H31D 110.9 . . ?
H31C C31A H31D 108.9 . . ?
C32A C31A C30A 104.2(16) . . ?
C32A C31A H31C 110.9 . . ?
C32A C31A H31D 110.9 . . ?
O1A C32A H32C 109.5 . . ?
O1A C32A H32D 109.5 . . ?
C31A C32A O1A 110.7(16) . . ?
C31A C32A H32C 109.5 . . ?
C31A C32A H32D 109.5 . . ?
H32C C32A H32D 108.1 . . ?
C33A O2A Lu1 119.8(9) . . ?
C33A O2A C36A 103.3(13) . . ?
C36A O2A Lu1 128.8(9) . . ?
O2A C33A H33C 110.2 . . ?
O2A C33A H33D 110.2 . . ?
H33C C33A H33D 108.5 . . ?
C34A C33A O2A 107.6(16) . . ?
C34A C33A H33C 110.2 . . ?
C34A C33A H33D 110.2 . . ?
C33A C34A H34C 111.4 . . ?
C33A C34A H34D 111.4 . . ?
C33A C34A C35A 101.6(17) . . ?
H34C C34A H34D 109.3 . . ?
C35A C34A H34C 111.4 . . ?
C35A C34A H34D 111.4 . . ?
C34A C35A H35C 110.4 . . ?
C34A C35A H35D 110.4 . . ?
H35C C35A H35D 108.6 . . ?
C36A C35A C34A 106.8(16) . . ?
C36A C35A H35C 110.4 . . ?
C36A C35A H35D 110.4 . . ?
O2A C36A H36C 110.2 . . ?
O2A C36A H36D 110.2 . . ?
C35A C36A O2A 107.4(15) . . ?
C35A C36A H36C 110.2 . . ?
C35A C36A H36D 110.2 . . ?
H36C C36A H36D 108.5 . . ?
C11A N2A C10A 123(3) . . ?
C15A N2A C10A 125(3) . . ?
C15A N2A C11A 112(2) . . ?
C9 C10A H10C 108.8 . . ?
C9 C10A H10D 108.8 . . ?
N2A C10A C9 114(2) . . ?
N2A C10A H10C 108.8 . . ?
N2A C10A H10D 108.8 . . ?
H10C C10A H10D 107.7 . . ?
N2A C11A H11C 109.4 . . ?
N2A C11A H11D 109.4 . . ?
N2A C11A C12A 111(3) . . ?
H11C C11A H11D 108.0 . . ?
C12A C11A H11C 109.4 . . ?
C12A C11A H11D 109.4 . . ?
C11A C12A H12C 110.8 . . ?
C11A C12A H12D 110.8 . . ?
H12C C12A H12D 108.9 . . ?
C13A C12A C11A 105(2) . . ?
C13A C12A H12C 110.8 . . ?
C13A C12A H12D 110.8 . . ?
C12A C13A H13C 109.7 . . ?
C12A C13A H13D 109.7 . . ?
H13C C13A H13D 108.2 . . ?
C14A C13A C12A 110(2) . . ?
C14A C13A H13C 109.7 . . ?
C14A C13A H13D 109.7 . . ?
C13A C14A H14C 110.1 . . ?
C13A C14A H14D 110.1 . . ?
C13A C14A C15A 108(2) . . ?
H14C C14A H14D 108.4 . . ?
C15A C14A H14C 110.1 . . ?
C15A C14A H14D 110.1 . . ?
N2A C15A C14A 108(2) . . ?
N2A C15A H15C 110.1 . . ?
N2A C15A H15D 110.1 . . ?
C14A C15A H15C 110.1 . . ?
C14A C15A H15D 110.1 . . ?
H15C C15A H15D 108.4 . . ?
C16 N3A Lu1 110.6(7) . . ?
C16 N3A C17A 111.6(18) . . ?
C17A N3A Lu1 137(2) . . ?
C18A C17A N3A 120.7(17) . . ?
C18A C17A C22A 121.9(12) . . ?
C22A C17A N3A 116.3(15) . . ?
C17A C18A C19A 117.5(12) . . ?
C17A C18A C23A 123.0(13) . . ?
C19A C18A C23A 119.6(13) . . ?
C18A C19A H19A 119.6 . . ?
C20A C19A C18A 120.7(14) . . ?
C20A C19A H19A 119.6 . . ?
C19A C20A H20A 119.2 . . ?
C21A C20A C19A 121.6(14) . . ?
C21A C20A H20A 119.2 . . ?
C20A C21A H21A 119.6 . . ?
C20A C21A C22A 120.7(14) . . ?
C22A C21A H21A 119.6 . . ?
C17A C22A C21A 117.5(13) . . ?
C17A C22A C26A 122.5(14) . . ?
C21A C22A C26A 119.8(13) . . ?
C18A C23A H23A 106.5 . . ?
C18A C23A C24A 111.7(14) . . ?
C18A C23A C25A 112.7(14) . . ?
C24A C23A H23A 106.5 . . ?
C24A C23A C25A 112.4(14) . . ?
C25A C23A H23A 106.5 . . ?
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 108.5 . . ?
C22A C26A C27A 114.5(15) . . ?
C22A C26A C28A 108.7(16) . . ?
C27A C26A H26A 108.5 . . ?
C27A C26A C28A 107.9(15) . . ?
C28A C26A H26A 108.5 . . ?
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 . . ?
Si1 C38A H38D 109.5 . . ?
Si1 C38A H38E 109.5 . . ?
Si1 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
Si1 C39A H39D 109.5 . . ?
Si1 C39A H39E 109.5 . . ?
Si1 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
Si1 C40A H40D 109.5 . . ?
Si1 C40A H40E 109.5 . . ?
Si1 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
Si2 C42A H42D 109.5 . . ?
Si2 C42A H42E 109.5 . . ?
Si2 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
Si2 C43A H43D 109.5 . . ?
Si2 C43A H43E 109.5 . . ?
Si2 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
Si2 C44A H44D 109.5 . . ?
Si2 C44A H44E 109.5 . . ?
Si2 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 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
Lu1 C1 C2 C3 -177.2(4) . . . . ?
Lu1 C1 C2 C16 -0.6(7) . . . . ?
Lu1 N3 C17 C18 -81(4) . . . . ?
Lu1 N3 C17 C22 103(4) . . . . ?
Lu1 O1 C29 C30 -176.1(12) . . . . ?
Lu1 O1 C32 C31 163.0(12) . . . . ?
Lu1 O2 C33 C34 -169.9(7) . . . . ?
Lu1 O2 C36 C35 177.6(8) . . . . ?
Lu1 O1A C29A C30A -135(3) . . . . ?
Lu1 O1A C32A C31A 150(3) . . . . ?
Lu1 O2A C33A C34A 172.0(18) . . . . ?
Lu1 O2A C36A C35A 170.1(18) . . . . ?
Lu1 N3A C17A C18A -75(4) . . . . ?
Lu1 N3A C17A C22A 93(4) . . . . ?
C38 Si1 C37 Lu1 -63.1(16) . . . . ?
C39 Si1 C37 Lu1 53.9(13) . . . . ?
C40 Si1 C37 Lu1 174.5(13) . . . . ?
C42 Si2 C41 Lu1 -53.0(13) . . . . ?
C43 Si2 C41 Lu1 65.4(13) . . . . ?
C44 Si2 C41 Lu1 -174.3(14) . . . . ?
N1 C1 C2 C3 -0.2(6) . . . . ?
N1 C1 C2 C16 176.3(5) . . . . ?
N1 C9 C10 N2 -167.5(11) . . . . ?
N1 C9 C10A N2A -160(4) . . . . ?
C1 N1 C8 C3 0.8(6) . . . . ?
C1 N1 C8 C7 -177.6(6) . . . . ?
C1 N1 C9 C10 -103.2(11) . . . . ?
C1 N1 C9 C10A -101(4) . . . . ?
C1 C2 C3 C4 178.4(7) . . . . ?
C1 C2 C3 C8 0.7(7) . . . . ?
C1 C2 C16 N3 6.8(19) . . . . ?
C1 C2 C16 N3A 4(2) . . . . ?
C2 C3 C4 C5 -177.2(7) . . . . ?
C2 C3 C8 N1 -0.9(6) . . . . ?
C2 C3 C8 C7 177.7(6) . . . . ?
C2 C16 N3 Lu1 -8(2) . . . . ?
C2 C16 N3 C17 -172.7(11) . . . . ?
C2 C16 N3A Lu1 -4(3) . . . . ?
C2 C16 N3A C17A -177.3(12) . . . . ?
C3 C2 C16 N3 -177.3(18) . . . . ?
C3 C2 C16 N3A 180(2) . . . . ?
C3 C4 C5 C6 -0.2(12) . . . . ?
C4 C3 C8 N1 -179.1(6) . . . . ?
C4 C3 C8 C7 -0.5(9) . . . . ?
C4 C5 C6 C7 0.2(13) . . . . ?
C5 C6 C7 C8 -0.4(11) . . . . ?
C6 C7 C8 N1 178.8(6) . . . . ?
C6 C7 C8 C3 0.6(9) . . . . ?
C8 N1 C1 Lu1 175.0(5) . . . . ?
C8 N1 C1 C2 -0.4(6) . . . . ?
C8 N1 C9 C10 77.7(11) . . . . ?
C8 N1 C9 C10A 80(4) . . . . ?
C8 C3 C4 C5 0.3(10) . . . . ?
C9 N1 C1 Lu1 -4.2(10) . . . . ?
C9 N1 C1 C2 -179.5(5) . . . . ?
C9 N1 C8 C3 180.0(5) . . . . ?
C9 N1 C8 C7 1.6(9) . . . . ?
N2 C11 C12 C13 -69.6(16) . . . . ?
C10 N2 C11 C12 -167.5(13) . . . . ?
C10 N2 C15 C14 173.0(12) . . . . ?
C11 N2 C10 C9 167.3(18) . . . . ?
C11 N2 C15 C14 -63.6(19) . . . . ?
C11 C12 C13 C14 66.5(16) . . . . ?
C12 C13 C14 C15 -61.5(16) . . . . ?
C13 C14 C15 N2 59.1(17) . . . . ?
C15 N2 C10 C9 -71.1(18) . . . . ?
C15 N2 C11 C12 68.6(18) . . . . ?
C16 C2 C3 C4 2.1(12) . . . . ?
C16 C2 C3 C8 -175.6(6) . . . . ?
C16 N3 C17 C18 78(4) . . . . ?
C16 N3 C17 C22 -98(3) . . . . ?
C16 N3A C17A C18A 95(4) . . . . ?
C16 N3A C17A C22A -97(4) . . . . ?
N3 C17 C18 C19 -178(2) . . . . ?
N3 C17 C18 C23 -3(4) . . . . ?
N3 C17 C22 C21 179(2) . . . . ?
N3 C17 C22 C26 -3(4) . . . . ?
C17 C18 C19 C20 0(3) . . . . ?
C17 C18 C23 C24 -98(3) . . . . ?
C17 C18 C23 C25 136(3) . . . . ?
C17 C22 C26 C27 -139(3) . . . . ?
C17 C22 C26 C28 93(3) . . . . ?
C18 C17 C22 C21 3(5) . . . . ?
C18 C17 C22 C26 -179(3) . . . . ?
C18 C19 C20 C21 2(2) . . . . ?
C19 C18 C23 C24 76.9(19) . . . . ?
C19 C18 C23 C25 -48(2) . . . . ?
C19 C20 C21 C22 -1(3) . . . . ?
C20 C21 C22 C17 -1(4) . . . . ?
C20 C21 C22 C26 -178.7(18) . . . . ?
C21 C22 C26 C27 38(3) . . . . ?
C21 C22 C26 C28 -89(3) . . . . ?
C22 C17 C18 C19 -3(5) . . . . ?
C22 C17 C18 C23 173(3) . . . . ?
C23 C18 C19 C20 -175.4(14) . . . . ?
O1 C29 C30 C31 21.0(17) . . . . ?
C29 O1 C32 C31 0.4(19) . . . . ?
C29 C30 C31 C32 -20.9(17) . . . . ?
C30 C31 C32 O1 12.9(18) . . . . ?
C32 O1 C29 C30 -13.4(18) . . . . ?
O2 C33 C34 C35 -23.1(15) . . . . ?
C33 O2 C36 C35 -14.1(13) . . . . ?
C33 C34 C35 C36 13.6(16) . . . . ?
C34 C35 C36 O2 0.5(15) . . . . ?
C36 O2 C33 C34 23.7(13) . . . . ?
O1A C29A C30A C31A -2(5) . . . . ?
C29A O1A C32A C31A 22(4) . . . . ?
C29A C30A C31A C32A 15(4) . . . . ?
C30A C31A C32A O1A -22(4) . . . . ?
C32A O1A C29A C30A -11(4) . . . . ?
O2A C33A C34A C35A 35(3) . . . . ?
C33A O2A C36A C35A 22(3) . . . . ?
C33A C34A C35A C36A -20(4) . . . . ?
C34A C35A C36A O2A -2(4) . . . . ?
C36A O2A C33A C34A -37(3) . . . . ?
N2A C11A C12A C13A 67(5) . . . . ?
C10A N2A C11A C12A 123(6) . . . . ?
C10A N2A C15A C14A 171(5) . . . . ?
C11A N2A C10A C9 130(7) . . . . ?
C11A N2A C15A C14A -17(7) . . . . ?
C11A C12A C13A C14A -11(6) . . . . ?
C12A C13A C14A C15A -50(5) . . . . ?
C13A C14A C15A N2A 72(5) . . . . ?
C15A N2A C10A C9 -60(8) . . . . ?
C15A N2A C11A C12A -49(7) . . . . ?
N3A C17A C18A C19A 167(3) . . . . ?
N3A C17A C18A C23A -13(5) . . . . ?
N3A C17A C22A C21A -168(3) . . . . ?
N3A C17A C22A C26A 16(5) . . . . ?
C17A C18A C19A C20A 1(4) . . . . ?
C17A C18A C23A C24A -100(3) . . . . ?
C17A C18A C23A C25A 133(3) . . . . ?
C17A C22A C26A C27A -152(3) . . . . ?
C17A C22A C26A C28A 87(4) . . . . ?
C18A C17A C22A C21A 0(6) . . . . ?
C18A C17A C22A C26A -176(3) . . . . ?
C18A C19A C20A C21A -3(3) . . . . ?
C19A C18A C23A C24A 80(2) . . . . ?
C19A C18A C23A C25A -48(2) . . . . ?
C19A C20A C21A C22A 3(3) . . . . ?
C20A C21A C22A C17A -2(4) . . . . ?
C20A C21A C22A C26A 174(2) . . . . ?
C21A C22A C26A C27A 32(3) . . . . ?
C21A C22A C26A C28A -89(3) . . . . ?
C22A C17A C18A C19A 0(5) . . . . ?
C22A C17A C18A C23A 179(3) . . . . ?
C23A C18A C19A C20A -177.8(17) . . . . ?
C38A Si1 C37 Lu1 -84.6(13) . . . . ?
C39A Si1 C37 Lu1 40.1(13) . . . . ?
C40A Si1 C37 Lu1 160.6(11) . . . . ?
C42A Si2 C41 Lu1 -69.7(14) . . . . ?
C43A Si2 C41 Lu1 48.2(14) . . . . ?
C44A Si2 C41 Lu1 168.0(14) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT972_1a                  
;
PROBLEM: Check Calcd Resid. Dens.  1.26Ang From C40A           -2.67 eA-3
RESPONSE: Checked, maybe ghost peak and it have no chemical meanning.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1c
_database_code_depnum_ccdc_archive 'CCDC 2278698'
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             2023-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H74 Er N3 O2 Si2'
_chemical_formula_sum            'C44 H74 Er N3 O2 Si2'
_chemical_formula_weight         900.50
_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      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                   12.905(4)
_cell_length_b                   39.957(11)
_cell_length_c                   10.506(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.507(4)
_cell_angle_gamma                90
_cell_volume                     4968(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6632
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      22.014
_cell_measurement_theta_min      2.175
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.707
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1140 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.6021.
The λ/2 correction factor is 0.00150.
;
_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    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_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          0.21
_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  0.1263
_diffrn_reflns_av_unetI/netI     0.1372
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            42868
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         1.795
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_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 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5938
_reflns_number_total             11343
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.254
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         11343
_refine_ls_number_restraints     1176
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.053
_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)+(0.0261P)²+22.3637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1528
_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
{C36, C36A}
3. Restrained planarity
 C21A, C17A, C18A, C20A, C22A, C19A, N3, C26A, C23A
 with sigma of 0.1
 C22, C18, C19, C21, C17, C20, N3, C23, C26
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Si1 \\sim C40A \\sim C23A \\sim N2 \\sim C14A \\sim C10 \\sim C31A \\sim C11
\\sim C10A \\sim C12 \\sim C19A \\sim C13 \\sim C27A \\sim C14 \\sim C35A \\sim
C15 \\sim Si1A \\sim C17 \\sim C12A \\sim C18 \\sim C17A \\sim C19 \\sim C21A
\\sim C20 \\sim C25A \\sim C21 \\sim C29A \\sim C22 \\sim C33A \\sim C23 \\sim
C38A \\sim C24 \\sim C43A \\sim C25 \\sim N2A \\sim C26 \\sim C11A \\sim C27
\\sim C13A \\sim C28 \\sim C15A \\sim C29 \\sim C18A \\sim C30 \\sim C20A \\sim
C31 \\sim C22A \\sim C32 \\sim C24A \\sim C33 \\sim C26A \\sim C34 \\sim C28A
\\sim C35 \\sim C30A \\sim C36 \\sim C32A \\sim C38 \\sim C34A \\sim C39 \\sim
C36A \\sim C40 \\sim C39A \\sim C42 \\sim C42A \\sim C43 \\sim C44A \\sim C44:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C29A)
\\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C32A) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(Si1) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(Si1A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C39A) \\sim Ueq,
Uanis(C40A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) = Uanis(C36A)
5. Same fragment restrains
{Si2, C42A, C43A, C44A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Si2, C42, C43, C44}
{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}
{C37, Si1A, C38A, C39A, C40A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C37, Si1, C38, C39, C40}
{O1, C29A, C30A, C31A, C32A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1, C29, C30, C31, C32}
{O2, C33A, C34A, C35A, C36A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O2, C33, C34, C35, C36}
{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}
6. Others
 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(1)
 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(1)
 Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=
 Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=1-FVAR(2)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=FVAR(2)
 Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=
 Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=1-FVAR(3)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=FVAR(3)
 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(4)
 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(4)
 Sof(H37C)=Sof(H37D)=Sof(Si1A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=
 Sof(H40F)=1-FVAR(5)
 Sof(H37A)=Sof(H37B)=Sof(Si1)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=
 Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(5)
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(6)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(6)
7.a Riding coordinates:
 C40(H40A,H40B,H40C)
7.b Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C23A(H23A), C26A(H26A)
7.c Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), 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(H37C,H37D), C37(H37A,H37B), C41(H41A,H41B),
  C10A(H10C,H10D), C11A(H11C,H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,
 H14D), C15A(H15C,H15D), C29A(H29C,H29D), C30A(H30C,H30D), C31A(H31C,H31D),
 C32A(H32C,H32D), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,H35D), C36A(H36C,
 H36D)
7.d Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C4(H4), C5(H5), C6(H6), C7(H7), C16(H16),
 C19A(H19A), C20A(H20A), C21A(H21A)
7.e Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F),
 C40A(H40D,H40E,H40F), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C27A(H27D,
 H27E,H27F), C28A(H28D,H28E,H28F), C42A(H42D,H42E,H42F), C43A(H43D,H43E,H43F),
 C44A(H44D,H44E,H44F)
;
_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 0.62548(3) 0.61023(2) 0.34319(4) 0.04551(13) Uani 1 1 d . . . . .
Si2 Si 0.5040(2) 0.57389(8) 0.5817(3) 0.0619(8) Uani 1 1 d D . . . .
C42 C 0.599(3) 0.6009(10) 0.731(3) 0.079(8) Uani 0.52(6) 1 d D U P A 1
H42A H 0.671387 0.590342 0.775242 0.118 Uiso 0.52(6) 1 calc R U P A 1
H42B H 0.565343 0.603710 0.796854 0.118 Uiso 0.52(6) 1 calc R U P A 1
H42C H 0.608357 0.622430 0.696071 0.118 Uiso 0.52(6) 1 calc R U P A 1
C43 C 0.367(2) 0.5977(10) 0.504(4) 0.079(8) Uani 0.52(6) 1 d D U P A 1
H43A H 0.381608 0.619713 0.478122 0.119 Uiso 0.52(6) 1 calc R U P A 1
H43B H 0.333816 0.599323 0.570265 0.119 Uiso 0.52(6) 1 calc R U P A 1
H43C H 0.316504 0.586112 0.422637 0.119 Uiso 0.52(6) 1 calc R U P A 1
C44 C 0.477(4) 0.5343(6) 0.659(4) 0.095(9) Uani 0.52(6) 1 d D U P A 1
H44A H 0.422660 0.520961 0.587240 0.142 Uiso 0.52(6) 1 calc R U P A 1
H44B H 0.448303 0.539636 0.727816 0.142 Uiso 0.52(6) 1 calc R U P A 1
H44C H 0.546319 0.521992 0.701191 0.142 Uiso 0.52(6) 1 calc R U P A 1
O1 O 0.6734(6) 0.56670(15) 0.2189(7) 0.0658(19) Uani 1 1 d D . . . .
C29 C 0.6014(15) 0.5375(4) 0.170(2) 0.084(4) Uani 0.657(14) 1 d D U P B 1
H29A H 0.526032 0.544340 0.107580 0.101 Uiso 0.657(14) 1 calc R U P B 1
H29B H 0.596096 0.525727 0.247683 0.101 Uiso 0.657(14) 1 calc R U P B 1
C30 C 0.6508(16) 0.5157(4) 0.097(2) 0.087(4) Uani 0.657(14) 1 d D U P B 1
H30A H 0.598502 0.512459 0.001372 0.104 Uiso 0.657(14) 1 calc R U P B 1
H30B H 0.669806 0.494065 0.142169 0.104 Uiso 0.657(14) 1 calc R U P B 1
C31 C 0.7564(14) 0.5339(5) 0.104(2) 0.083(4) Uani 0.657(14) 1 d D U P B 1
H31A H 0.819871 0.518546 0.130730 0.100 Uiso 0.657(14) 1 calc R U P B 1
H31B H 0.744522 0.543556 0.014685 0.100 Uiso 0.657(14) 1 calc R U P B 1
C32 C 0.7768(14) 0.5588(5) 0.203(2) 0.088(4) Uani 0.657(14) 1 d D U P B 1
H32A H 0.805520 0.578667 0.175332 0.105 Uiso 0.657(14) 1 calc R U P B 1
H32B H 0.833327 0.551253 0.291576 0.105 Uiso 0.657(14) 1 calc R U P B 1
O2 O 0.7000(6) 0.64331(16) 0.2036(7) 0.0673(19) Uani 1 1 d D . . . .
C33 C 0.653(2) 0.6393(5) 0.0541(15) 0.103(5) Uani 0.634(14) 1 d D U P C 1
H33A H 0.693674 0.621653 0.029495 0.124 Uiso 0.634(14) 1 calc R U P C 1
H33B H 0.574538 0.632759 0.021661 0.124 Uiso 0.634(14) 1 calc R U P C 1
C34 C 0.662(2) 0.6693(5) -0.0105(16) 0.107(4) Uani 0.634(14) 1 d D U P C 1
H34A H 0.592333 0.681969 -0.041750 0.129 Uiso 0.634(14) 1 calc R U P C 1
H34B H 0.682559 0.665188 -0.088546 0.129 Uiso 0.634(14) 1 calc R U P C 1
C35 C 0.7707(18) 0.6897(5) 0.1246(16) 0.098(4) Uani 0.634(14) 1 d D U P C 1
H35A H 0.845236 0.681226 0.140594 0.117 Uiso 0.634(14) 1 calc R U P C 1
H35B H 0.768417 0.713883 0.114108 0.117 Uiso 0.634(14) 1 calc R U P C 1
C36 C 0.7276(11) 0.6778(3) 0.2311(12) 0.096(3) Uani 0.634(14) 1 d D U P C 1
H36A H 0.785190 0.680700 0.324106 0.115 Uiso 0.634(14) 1 calc R U P C 1
H36B H 0.661234 0.690509 0.223472 0.115 Uiso 0.634(14) 1 calc R U P C 1
N1 N 0.6142(6) 0.68396(17) 0.5456(7) 0.0452(18) Uani 1 1 d . . . . .
N3 N 0.8388(5) 0.61004(19) 0.5132(7) 0.0503(17) Uani 1 1 d D . . . .
C17 C 0.9302(16) 0.5873(5) 0.528(2) 0.066(3) Uani 0.42(3) 1 d D U P D 1
C18 C 0.9423(17) 0.5588(5) 0.608(2) 0.074(3) Uani 0.42(3) 1 d D U P D 1
C19 C 1.0250(19) 0.5360(6) 0.611(3) 0.077(4) Uani 0.42(3) 1 d D U P D 1
H19 H 1.037796 0.516510 0.663028 0.092 Uiso 0.42(3) 1 calc R U P D 1
C20 C 1.088(2) 0.5431(7) 0.533(4) 0.076(4) Uani 0.42(3) 1 d D U P D 1
H20 H 1.141664 0.527622 0.534001 0.091 Uiso 0.42(3) 1 calc R U P D 1
C21 C 1.076(2) 0.5711(7) 0.457(3) 0.072(4) Uani 0.42(3) 1 d D U P D 1
H21 H 1.121300 0.574845 0.409044 0.086 Uiso 0.42(3) 1 calc R U P D 1
C22 C 0.9936(17) 0.5941(6) 0.452(2) 0.068(3) Uani 0.42(3) 1 d D U P D 1
C23 C 0.875(2) 0.5539(7) 0.696(3) 0.080(4) Uani 0.42(3) 1 d D U P D 1
H23 H 0.801277 0.564433 0.644786 0.096 Uiso 0.42(3) 1 calc R U P D 1
C24 C 0.930(3) 0.5737(9) 0.838(3) 0.093(7) Uani 0.42(3) 1 d D U P D 1
H24A H 0.996761 0.562322 0.898800 0.140 Uiso 0.42(3) 1 calc R U P D 1
H24B H 0.876799 0.574947 0.881258 0.140 Uiso 0.42(3) 1 calc R U P D 1
H24C H 0.949073 0.595950 0.820455 0.140 Uiso 0.42(3) 1 calc R U P D 1
C25 C 0.849(3) 0.5178(7) 0.725(4) 0.092(7) Uani 0.42(3) 1 d D U P D 1
H25A H 0.815623 0.505753 0.639214 0.137 Uiso 0.42(3) 1 calc R U P D 1
H25B H 0.797530 0.518070 0.770550 0.137 Uiso 0.42(3) 1 calc R U P D 1
H25C H 0.917931 0.506913 0.784026 0.137 Uiso 0.42(3) 1 calc R U P D 1
C26 C 0.978(2) 0.6260(7) 0.368(3) 0.073(4) Uani 0.42(3) 1 d D U P D 1
H26 H 0.897487 0.631578 0.336593 0.088 Uiso 0.42(3) 1 calc R U P D 1
C27 C 1.000(3) 0.6234(9) 0.236(3) 0.093(7) Uani 0.42(3) 1 d D U P D 1
H27A H 1.079495 0.623185 0.260015 0.139 Uiso 0.42(3) 1 calc R U P D 1
H27B H 0.966265 0.642274 0.177571 0.139 Uiso 0.42(3) 1 calc R U P D 1
H27C H 0.966607 0.603132 0.187988 0.139 Uiso 0.42(3) 1 calc R U P D 1
C28 C 1.041(3) 0.6559(7) 0.451(4) 0.084(7) Uani 0.42(3) 1 d D U P D 1
H28A H 1.016822 0.660198 0.524709 0.125 Uiso 0.42(3) 1 calc R U P D 1
H28B H 1.025553 0.675145 0.391372 0.125 Uiso 0.42(3) 1 calc R U P D 1
H28C H 1.120637 0.651378 0.489173 0.125 Uiso 0.42(3) 1 calc R U P D 1
C1 C 0.6645(7) 0.6577(2) 0.5069(8) 0.044(2) Uani 1 1 d . . . . .
C2 C 0.7781(7) 0.6587(2) 0.5999(8) 0.046(2) Uani 1 1 d . . . . .
C3 C 0.7961(7) 0.6857(2) 0.6968(9) 0.050(2) Uani 1 1 d . . . . .
C4 C 0.8884(8) 0.6983(3) 0.8112(10) 0.072(3) Uani 1 1 d . . . . .
H4 H 0.959983 0.688994 0.837726 0.086 Uiso 1 1 calc R U . . .
C5 C 0.8695(10) 0.7250(3) 0.8834(11) 0.087(4) Uani 1 1 d . . . . .
H5 H 0.929545 0.733383 0.960134 0.105 Uiso 1 1 calc R U . . .
C6 C 0.7652(11) 0.7393(3) 0.8451(11) 0.078(3) Uani 1 1 d . . . . .
H6 H 0.755838 0.757142 0.896398 0.093 Uiso 1 1 calc R U . . .
C7 C 0.6741(9) 0.7279(2) 0.7322(9) 0.060(3) Uani 1 1 d . . . . .
H7 H 0.603422 0.737885 0.705373 0.072 Uiso 1 1 calc R U . . .
C8 C 0.6908(7) 0.7011(2) 0.6600(8) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.4963(7) 0.6928(2) 0.4790(9) 0.050(2) Uani 1 1 d D . . . .
H9AA H 0.466600 0.696355 0.549515 0.059 Uiso 0.699(13) 1 calc R U P E 1
H9AB H 0.454988 0.674320 0.421031 0.059 Uiso 0.699(13) 1 calc R U P E 1
H9BC H 0.469680 0.700634 0.548114 0.059 Uiso 0.301(13) 1 calc R U P E 2
H9BD H 0.452447 0.673207 0.434304 0.059 Uiso 0.301(13) 1 calc R U P E 2
N2 N 0.3614(11) 0.7368(3) 0.3502(17) 0.081(3) Uani 0.699(13) 1 d D U P E 1
C10 C 0.4767(13) 0.7243(5) 0.390(2) 0.073(4) Uani 0.699(13) 1 d D U P E 1
H10A H 0.530065 0.741487 0.441608 0.088 Uiso 0.699(13) 1 calc R U P E 1
H10B H 0.489641 0.719305 0.307154 0.088 Uiso 0.699(13) 1 calc R U P E 1
C11 C 0.2825(12) 0.7161(4) 0.2386(18) 0.093(3) Uani 0.699(13) 1 d D U P E 1
H11A H 0.293888 0.692508 0.260800 0.112 Uiso 0.699(13) 1 calc R U P E 1
H11B H 0.289388 0.720268 0.151322 0.112 Uiso 0.699(13) 1 calc R U P E 1
C12 C 0.1558(13) 0.7295(4) 0.233(2) 0.099(4) Uani 0.699(13) 1 d D U P E 1
H12A H 0.095095 0.715762 0.170350 0.118 Uiso 0.699(13) 1 calc R U P E 1
H12B H 0.154519 0.728282 0.324927 0.118 Uiso 0.699(13) 1 calc R U P E 1
C13 C 0.1427(14) 0.7636(4) 0.186(2) 0.099(4) Uani 0.699(13) 1 d D U P E 1
H13A H 0.145234 0.764593 0.094623 0.118 Uiso 0.699(13) 1 calc R U P E 1
H13B H 0.069710 0.772059 0.177222 0.118 Uiso 0.699(13) 1 calc R U P E 1
C14 C 0.2302(14) 0.7841(4) 0.2801(19) 0.100(4) Uani 0.699(13) 1 d D U P E 1
H14A H 0.220475 0.785448 0.366906 0.120 Uiso 0.699(13) 1 calc R U P E 1
H14B H 0.222749 0.806546 0.242365 0.120 Uiso 0.699(13) 1 calc R U P E 1
C15 C 0.3501(13) 0.7711(4) 0.310(2) 0.094(3) Uani 0.699(13) 1 d D U P E 1
H15A H 0.365667 0.773575 0.227450 0.113 Uiso 0.699(13) 1 calc R U P E 1
H15B H 0.404944 0.784290 0.383455 0.113 Uiso 0.699(13) 1 calc R U P E 1
C16 C 0.8591(7) 0.6344(2) 0.6020(9) 0.053(2) Uani 1 1 d . . . . .
H16 H 0.931380 0.635931 0.671646 0.064 Uiso 1 1 calc R U . . .
C37 C 0.4416(7) 0.6265(3) 0.1831(9) 0.065(3) Uani 1 1 d D . . . .
H37C H 0.408729 0.634414 0.245952 0.078 Uiso 0.53(3) 1 calc R U P F 2
H37D H 0.458993 0.646710 0.144430 0.078 Uiso 0.53(3) 1 calc R U P F 2
H37A H 0.407994 0.636300 0.242054 0.078 Uiso 0.47(3) 1 calc R U P F 1
H37B H 0.456543 0.645176 0.133927 0.078 Uiso 0.47(3) 1 calc R U P F 1
Si1 Si 0.3218(12) 0.6049(5) 0.0474(15) 0.066(3) Uani 0.47(3) 1 d D U P F 1
C38 C 0.353(2) 0.5915(9) -0.104(2) 0.082(6) Uani 0.47(3) 1 d D U P F 1
H38A H 0.399724 0.607948 -0.121838 0.122 Uiso 0.47(3) 1 calc R U P F 1
H38B H 0.283256 0.589320 -0.184755 0.122 Uiso 0.47(3) 1 calc R U P F 1
H38C H 0.391299 0.570350 -0.084397 0.122 Uiso 0.47(3) 1 calc R U P F 1
C39 C 0.278(2) 0.5666(6) 0.120(3) 0.082(7) Uani 0.47(3) 1 d D U P F 1
H39A H 0.338780 0.550687 0.149977 0.123 Uiso 0.47(3) 1 calc R U P F 1
H39B H 0.212664 0.556664 0.048592 0.123 Uiso 0.47(3) 1 calc R U P F 1
H39C H 0.260195 0.572976 0.196582 0.123 Uiso 0.47(3) 1 calc R U P F 1
C40 C 0.1905(17) 0.6314(8) -0.032(3) 0.070(6) Uani 0.47(3) 1 d D U P F 1
H40A H 0.160675 0.635951 0.036815 0.105 Uiso 0.47(3) 1 d R U P F 1
H40B H 0.134975 0.619691 -0.108455 0.105 Uiso 0.47(3) 1 d R U P F 1
H40C H 0.209095 0.652141 -0.063955 0.105 Uiso 0.47(3) 1 d R U P F 1
C41 C 0.5609(7) 0.5675(2) 0.4517(9) 0.053(2) Uani 1 1 d . . . . .
H41A H 0.503418 0.555323 0.376859 0.064 Uiso 1 1 calc R U . . .
H41B H 0.623953 0.552245 0.492814 0.064 Uiso 1 1 calc R U . . .
Si1A Si 0.3162(10) 0.6120(4) 0.0377(13) 0.066(3) Uani 0.53(3) 1 d D U P F 2
C38A C 0.3373(18) 0.6119(9) -0.1283(18) 0.082(6) Uani 0.53(3) 1 d D U P F 2
H38D H 0.337524 0.634470 -0.159039 0.124 Uiso 0.53(3) 1 calc R U P F 2
H38E H 0.276951 0.599656 -0.197609 0.124 Uiso 0.53(3) 1 calc R U P F 2
H38F H 0.408108 0.601395 -0.113474 0.124 Uiso 0.53(3) 1 calc R U P F 2
C39A C 0.278(2) 0.5678(5) 0.067(3) 0.086(6) Uani 0.53(3) 1 d D U P F 2
H39D H 0.345117 0.556140 0.126193 0.129 Uiso 0.53(3) 1 calc R U P F 2
H39E H 0.244800 0.556399 -0.020403 0.129 Uiso 0.53(3) 1 calc R U P F 2
H39F H 0.225199 0.568420 0.110308 0.129 Uiso 0.53(3) 1 calc R U P F 2
C40A C 0.1886(16) 0.6388(7) 0.010(3) 0.080(6) Uani 0.53(3) 1 d D U P F 2
H40D H 0.164003 0.634964 0.083700 0.121 Uiso 0.53(3) 1 calc R U P F 2
H40E H 0.128772 0.633111 -0.077233 0.121 Uiso 0.53(3) 1 calc R U P F 2
H40F H 0.208086 0.661955 0.009056 0.121 Uiso 0.53(3) 1 calc R U P F 2
N2A N 0.373(2) 0.7377(7) 0.335(4) 0.082(3) Uani 0.301(13) 1 d D U P E 2
C10A C 0.480(3) 0.7200(11) 0.372(5) 0.075(4) Uani 0.301(13) 1 d D U P E 2
H10C H 0.541226 0.735965 0.408164 0.090 Uiso 0.301(13) 1 calc R U P E 2
H10D H 0.482299 0.710078 0.288925 0.090 Uiso 0.301(13) 1 calc R U P E 2
C11A C 0.273(3) 0.7173(9) 0.294(4) 0.089(4) Uani 0.301(13) 1 d D U P E 2
H11C H 0.241038 0.718901 0.362591 0.107 Uiso 0.301(13) 1 calc R U P E 2
H11D H 0.292632 0.694094 0.287251 0.107 Uiso 0.301(13) 1 calc R U P E 2
C12A C 0.179(3) 0.7306(8) 0.139(3) 0.097(4) Uani 0.301(13) 1 d D U P E 2
H12C H 0.202118 0.722383 0.067329 0.116 Uiso 0.301(13) 1 calc R U P E 2
H12D H 0.106318 0.720683 0.122844 0.116 Uiso 0.301(13) 1 calc R U P E 2
C13A C 0.166(3) 0.7658(8) 0.125(4) 0.098(4) Uani 0.301(13) 1 d D U P E 2
H13C H 0.099990 0.772045 0.142544 0.117 Uiso 0.301(13) 1 calc R U P E 2
H13D H 0.150800 0.771775 0.030079 0.117 Uiso 0.301(13) 1 calc R U P E 2
C14A C 0.260(3) 0.7854(7) 0.215(4) 0.095(4) Uani 0.301(13) 1 d D U P E 2
H14C H 0.251810 0.790363 0.300957 0.114 Uiso 0.301(13) 1 calc R U P E 2
H14D H 0.263392 0.806421 0.170443 0.114 Uiso 0.301(13) 1 calc R U P E 2
C15A C 0.368(2) 0.7650(8) 0.245(4) 0.086(4) Uani 0.301(13) 1 d D U P E 2
H15C H 0.368796 0.756537 0.158565 0.103 Uiso 0.301(13) 1 calc R U P E 2
H15D H 0.434027 0.779175 0.288342 0.103 Uiso 0.301(13) 1 calc R U P E 2
C17A C 0.9322(11) 0.5866(4) 0.5433(16) 0.064(3) Uani 0.58(3) 1 d D U P D 2
C18A C 0.9434(14) 0.5601(4) 0.6322(18) 0.072(3) Uani 0.58(3) 1 d D U P D 2
C19A C 1.0322(16) 0.5374(5) 0.661(2) 0.078(3) Uani 0.58(3) 1 d D U P D 2
H19A H 1.041344 0.519769 0.722485 0.094 Uiso 0.58(3) 1 calc R U P D 2
C20A C 1.1066(16) 0.5415(5) 0.597(3) 0.076(4) Uani 0.58(3) 1 d D U P D 2
H20A H 1.164547 0.526089 0.613056 0.091 Uiso 0.58(3) 1 calc R U P D 2
C21A C 1.0961(15) 0.5674(5) 0.511(2) 0.071(3) Uani 0.58(3) 1 d D U P D 2
H21A H 1.148108 0.570026 0.470463 0.085 Uiso 0.58(3) 1 calc R U P D 2
C22A C 1.0081(14) 0.5903(5) 0.481(2) 0.067(3) Uani 0.58(3) 1 d D U P D 2
C23A C 0.8641(17) 0.5541(5) 0.705(2) 0.077(3) Uani 0.58(3) 1 d D U P D 2
H23A H 0.801594 0.570112 0.670020 0.093 Uiso 0.58(3) 1 calc R U P D 2
C24A C 0.932(2) 0.5602(7) 0.865(2) 0.094(6) Uani 0.58(3) 1 d D U P D 2
H24D H 0.988539 0.543108 0.902309 0.141 Uiso 0.58(3) 1 calc R U P D 2
H24E H 0.881525 0.559625 0.911428 0.141 Uiso 0.58(3) 1 calc R U P D 2
H24F H 0.968395 0.581724 0.878980 0.141 Uiso 0.58(3) 1 calc R U P D 2
C25A C 0.815(2) 0.5179(5) 0.677(3) 0.093(6) Uani 0.58(3) 1 d D U P D 2
H25D H 0.763151 0.515993 0.581385 0.140 Uiso 0.58(3) 1 calc R U P D 2
H25E H 0.776310 0.513173 0.735924 0.140 Uiso 0.58(3) 1 calc R U P D 2
H25F H 0.875607 0.502140 0.695164 0.140 Uiso 0.58(3) 1 calc R U P D 2
C26A C 1.0023(17) 0.6200(5) 0.389(2) 0.073(3) Uani 0.58(3) 1 d D U P D 2
H26A H 0.924452 0.628361 0.350753 0.087 Uiso 0.58(3) 1 calc R U P D 2
C27A C 1.034(2) 0.6118(7) 0.267(2) 0.092(6) Uani 0.58(3) 1 d D U P D 2
H27D H 1.114455 0.609323 0.300066 0.139 Uiso 0.58(3) 1 calc R U P D 2
H27E H 1.009439 0.629577 0.200254 0.139 Uiso 0.58(3) 1 calc R U P D 2
H27F H 0.997970 0.591286 0.224470 0.139 Uiso 0.58(3) 1 calc R U P D 2
C28A C 1.0788(19) 0.6479(6) 0.475(3) 0.086(6) Uani 0.58(3) 1 d D U P D 2
H28D H 1.048283 0.656844 0.537553 0.129 Uiso 0.58(3) 1 calc R U P D 2
H28E H 1.083324 0.665372 0.414521 0.129 Uiso 0.58(3) 1 calc R U P D 2
H28F H 1.153011 0.639140 0.527094 0.129 Uiso 0.58(3) 1 calc R U P D 2
C29A C 0.765(2) 0.5423(8) 0.267(3) 0.088(4) Uani 0.343(14) 1 d D U P B 2
H29C H 0.836795 0.553359 0.287249 0.106 Uiso 0.343(14) 1 calc R U P B 2
H29D H 0.767926 0.531604 0.351330 0.106 Uiso 0.343(14) 1 calc R U P B 2
C30A C 0.744(3) 0.5176(8) 0.159(3) 0.088(4) Uani 0.343(14) 1 d D U P B 2
H30C H 0.736358 0.495461 0.191811 0.105 Uiso 0.343(14) 1 calc R U P B 2
H30D H 0.805631 0.517227 0.127777 0.105 Uiso 0.343(14) 1 calc R U P B 2
C31A C 0.634(2) 0.5284(9) 0.041(3) 0.087(4) Uani 0.343(14) 1 d D U P B 2
H31C H 0.649230 0.539666 -0.031680 0.105 Uiso 0.343(14) 1 calc R U P B 2
H31D H 0.585717 0.509320 0.001454 0.105 Uiso 0.343(14) 1 calc R U P B 2
C32A C 0.584(2) 0.5504(8) 0.104(3) 0.087(5) Uani 0.343(14) 1 d D U P B 2
H32C H 0.534905 0.538122 0.136730 0.104 Uiso 0.343(14) 1 calc R U P B 2
H32D H 0.539189 0.566949 0.036893 0.104 Uiso 0.343(14) 1 calc R U P B 2
C33A C 0.700(4) 0.6350(6) 0.069(2) 0.101(5) Uani 0.366(14) 1 d D U P C 2
H33C H 0.752202 0.616644 0.077989 0.121 Uiso 0.366(14) 1 calc R U P C 2
H33D H 0.625415 0.628207 0.005026 0.121 Uiso 0.366(14) 1 calc R U P C 2
C34A C 0.735(3) 0.6641(7) 0.017(3) 0.102(4) Uani 0.366(14) 1 d D U P C 2
H34C H 0.704828 0.664720 -0.083226 0.122 Uiso 0.366(14) 1 calc R U P C 2
H34D H 0.816862 0.666423 0.054650 0.122 Uiso 0.366(14) 1 calc R U P C 2
C35A C 0.672(3) 0.6937(6) 0.086(2) 0.103(4) Uani 0.366(14) 1 d D U P C 2
H35C H 0.696572 0.716447 0.082171 0.124 Uiso 0.366(14) 1 calc R U P C 2
H35D H 0.589979 0.692381 0.047100 0.124 Uiso 0.366(14) 1 calc R U P C 2
C36A C 0.7276(11) 0.6778(3) 0.2311(12) 0.096(3) Uani 0.366(14) 1 d D U P C 2
H36C H 0.808717 0.681245 0.270353 0.115 Uiso 0.366(14) 1 calc R U P C 2
H36D H 0.696447 0.686922 0.293984 0.115 Uiso 0.366(14) 1 calc R U P C 2
C42A C 0.618(2) 0.5874(13) 0.753(3) 0.075(8) Uani 0.48(6) 1 d D U P A 2
H42D H 0.672050 0.569675 0.788812 0.112 Uiso 0.48(6) 1 calc R U P A 2
H42E H 0.584335 0.592242 0.817508 0.112 Uiso 0.48(6) 1 calc R U P A 2
H42F H 0.654795 0.607012 0.738844 0.112 Uiso 0.48(6) 1 calc R U P A 2
C43A C 0.395(3) 0.6086(9) 0.534(4) 0.082(9) Uani 0.48(6) 1 d D U P A 2
H43D H 0.431942 0.629872 0.547662 0.124 Uiso 0.48(6) 1 calc R U P A 2
H43E H 0.353188 0.607101 0.592116 0.124 Uiso 0.48(6) 1 calc R U P A 2
H43F H 0.343706 0.606263 0.438669 0.124 Uiso 0.48(6) 1 calc R U P A 2
C44A C 0.432(4) 0.5363(7) 0.617(5) 0.091(9) Uani 0.48(6) 1 d D U P A 2
H44D H 0.372980 0.529034 0.532375 0.137 Uiso 0.48(6) 1 calc R U P A 2
H44E H 0.400992 0.542156 0.683139 0.137 Uiso 0.48(6) 1 calc R U P A 2
H44F H 0.486392 0.518645 0.654155 0.137 Uiso 0.48(6) 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
Er1 O1 2.400(6) . ?
Er1 O2 2.438(6) . ?
Er1 N3 2.617(6) . ?
Er1 C1 2.472(8) . ?
Er1 C37 2.387(8) . ?
Er1 C41 2.380(8) . ?
Si2 C42 1.896(15) . ?
Si2 C43 1.881(15) . ?
Si2 C44 1.873(15) . ?
Si2 C41 1.808(8) . ?
Si2 C42A 1.889(15) . ?
Si2 C43A 1.897(16) . ?
Si2 C44A 1.876(16) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O1 C29 1.451(16) . ?
O1 C32 1.442(16) . ?
O1 C29A 1.46(2) . ?
O1 C32A 1.45(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.463(19) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.520(18) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.391(19) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
O2 C33 1.450(14) . ?
O2 C36 1.425(12) . ?
O2 C33A 1.458(18) . ?
O2 C36A 1.425(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.405(17) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.75(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.511(16) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
N1 C1 1.379(10) . ?
N1 C8 1.395(10) . ?
N1 C9 1.443(10) . ?
N3 C17 1.446(15) . ?
N3 C16 1.300(10) . ?
N3 C17A 1.457(13) . ?
C17 C18 1.388(17) . ?
C17 C22 1.384(17) . ?
C18 C19 1.395(17) . ?
C18 C23 1.514(18) . ?
C19 H19 0.9300 . ?
C19 C20 1.39(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.34(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(18) . ?
C22 C26 1.516(18) . ?
C23 H23 0.9800 . ?
C23 C24 1.586(19) . ?
C23 C25 1.539(19) . ?
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 1.519(19) . ?
C26 C28 1.514(18) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C1 C2 1.402(11) . ?
C2 C3 1.437(11) . ?
C2 C16 1.422(11) . ?
C3 C4 1.405(12) . ?
C3 C8 1.398(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.373(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(11) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10 1.529(13) . ?
C9 C10A 1.519(19) . ?
N2 C10 1.463(13) . ?
N2 C11 1.462(17) . ?
N2 C15 1.424(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.700(18) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.439(17) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.427(17) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.542(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 Si1 1.847(13) . ?
C37 Si1A 1.821(12) . ?
Si1 C38 1.869(16) . ?
Si1 C39 1.891(16) . ?
Si1 C40 1.888(15) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9601 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9602 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
Si1A C38A 1.869(15) . ?
Si1A C39A 1.890(16) . ?
Si1A C40A 1.887(15) . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
N2A C10A 1.456(19) . ?
N2A C11A 1.44(2) . ?
N2A C15A 1.43(2) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.68(2) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.42(2) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.44(2) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.54(2) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C17A C18A 1.383(16) . ?
C17A C22A 1.385(15) . ?
C18A C19A 1.397(16) . ?
C18A C23A 1.522(16) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.388(18) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.344(18) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.394(16) . ?
C22A C26A 1.516(17) . ?
C23A H23A 0.9800 . ?
C23A C24A 1.575(18) . ?
C23A C25A 1.559(17) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26A 0.9800 . ?
C26A C27A 1.523(17) . ?
C26A C28A 1.526(16) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.45(2) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C31A 1.53(2) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C31A C32A 1.40(2) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A C34A 1.43(2) . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C35A 1.75(2) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C36A 1.54(2) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 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 Er1 O2 79.4(2) . . ?
O1 Er1 N3 86.6(2) . . ?
O1 Er1 C1 155.4(3) . . ?
O2 Er1 N3 81.5(2) . . ?
O2 Er1 C1 89.0(2) . . ?
C1 Er1 N3 70.2(3) . . ?
C37 Er1 O1 102.3(3) . . ?
C37 Er1 O2 87.0(3) . . ?
C37 Er1 N3 164.0(3) . . ?
C37 Er1 C1 98.7(3) . . ?
C41 Er1 O1 87.5(3) . . ?
C41 Er1 O2 166.9(3) . . ?
C41 Er1 N3 98.3(3) . . ?
C41 Er1 C1 103.3(3) . . ?
C41 Er1 C37 95.3(3) . . ?
C43 Si2 C42 104.9(11) . . ?
C44 Si2 C42 107.1(11) . . ?
C44 Si2 C43 108.1(12) . . ?
C41 Si2 C42 112.4(12) . . ?
C41 Si2 C43 109.6(11) . . ?
C41 Si2 C44 114.2(12) . . ?
C41 Si2 C42A 111.3(12) . . ?
C41 Si2 C43A 112.8(12) . . ?
C41 Si2 C44A 114.7(12) . . ?
C42A Si2 C43A 104.9(11) . . ?
C44A Si2 C42A 107.3(12) . . ?
C44A Si2 C43A 105.2(12) . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C29 O1 Er1 120.5(8) . . ?
C32 O1 Er1 132.1(8) . . ?
C32 O1 C29 106.0(10) . . ?
C29A O1 Er1 130.1(11) . . ?
C32A O1 Er1 119.2(11) . . ?
C32A O1 C29A 104.7(14) . . ?
O1 C29 H29A 110.0 . . ?
O1 C29 H29B 110.0 . . ?
O1 C29 C30 108.3(13) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
C29 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
C29 C30 C31 105.0(14) . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 H30A 110.7 . . ?
C31 C30 H30B 110.7 . . ?
C30 C31 H31A 110.5 . . ?
C30 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C32 C31 C30 106.1(14) . . ?
C32 C31 H31A 110.5 . . ?
C32 C31 H31B 110.5 . . ?
O1 C32 H32A 109.8 . . ?
O1 C32 H32B 109.8 . . ?
C31 C32 O1 109.5(13) . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C33 O2 Er1 119.9(9) . . ?
C36 O2 Er1 122.0(6) . . ?
C36 O2 C33 106.8(9) . . ?
C33A O2 Er1 128.0(12) . . ?
C36A O2 Er1 122.0(6) . . ?
C36A O2 C33A 108.7(12) . . ?
O2 C33 H33A 109.6 . . ?
O2 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 O2 110.5(13) . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C33 C34 H34A 111.5 . . ?
C33 C34 H34B 111.5 . . ?
C33 C34 C35 101.5(14) . . ?
H34A C34 H34B 109.3 . . ?
C35 C34 H34A 111.5 . . ?
C35 C34 H34B 111.5 . . ?
C34 C35 H35A 113.2 . . ?
C34 C35 H35B 113.2 . . ?
H35A C35 H35B 110.6 . . ?
C36 C35 C34 92.4(12) . . ?
C36 C35 H35A 113.2 . . ?
C36 C35 H35B 113.2 . . ?
O2 C36 C35 106.9(10) . . ?
O2 C36 H36A 110.3 . . ?
O2 C36 H36B 110.3 . . ?
C35 C36 H36A 110.3 . . ?
C35 C36 H36B 110.3 . . ?
H36A C36 H36B 108.6 . . ?
C1 N1 C8 112.0(7) . . ?
C1 N1 C9 125.0(7) . . ?
C8 N1 C9 123.1(7) . . ?
C17 N3 Er1 131.8(11) . . ?
C16 N3 Er1 110.1(5) . . ?
C16 N3 C17 118.0(12) . . ?
C16 N3 C17A 114.3(8) . . ?
C17A N3 Er1 134.8(7) . . ?
C18 C17 N3 118.1(15) . . ?
C22 C17 N3 117.3(15) . . ?
C22 C17 C18 124.3(15) . . ?
C17 C18 C19 116.6(16) . . ?
C17 C18 C23 121.5(16) . . ?
C19 C18 C23 121.8(17) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.5(18) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 117.9 . . ?
C21 C20 C19 124.2(19) . . ?
C21 C20 H20 117.9 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.8(18) . . ?
C22 C21 H21 120.6 . . ?
C17 C22 C21 117.7(16) . . ?
C17 C22 C26 121.9(16) . . ?
C21 C22 C26 120.4(16) . . ?
C18 C23 H23 105.9 . . ?
C18 C23 C24 111.0(16) . . ?
C18 C23 C25 117.7(19) . . ?
C24 C23 H23 105.9 . . ?
C25 C23 H23 105.9 . . ?
C25 C23 C24 109.5(18) . . ?
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 105.4 . . ?
C22 C26 C27 116.2(17) . . ?
C27 C26 H26 105.4 . . ?
C28 C26 C22 114.3(16) . . ?
C28 C26 H26 105.4 . . ?
C28 C26 C27 109.0(18) . . ?
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 . . ?
N1 C1 Er1 143.2(6) . . ?
N1 C1 C2 104.8(7) . . ?
C2 C1 Er1 112.0(6) . . ?
C1 C2 C3 110.2(7) . . ?
C1 C2 C16 123.2(8) . . ?
C16 C2 C3 126.4(8) . . ?
C4 C3 C2 135.7(9) . . ?
C8 C3 C2 105.7(7) . . ?
C8 C3 C4 118.6(9) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(10) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(10) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(10) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 121.1 . . ?
C6 C7 C8 117.7(10) . . ?
C8 C7 H7 121.1 . . ?
N1 C8 C3 107.4(7) . . ?
C7 C8 N1 130.1(9) . . ?
C7 C8 C3 122.6(8) . . ?
N1 C9 H9AA 109.1 . . ?
N1 C9 H9AB 109.1 . . ?
N1 C9 H9BC 109.6 . . ?
N1 C9 H9BD 109.6 . . ?
N1 C9 C10 112.5(9) . . ?
N1 C9 C10A 110.1(13) . . ?
H9AA C9 H9AB 107.8 . . ?
H9BC C9 H9BD 108.1 . . ?
C10 C9 H9AA 109.1 . . ?
C10 C9 H9AB 109.1 . . ?
C10A C9 H9BC 109.6 . . ?
C10A C9 H9BD 109.6 . . ?
C11 N2 C10 109.9(14) . . ?
C15 N2 C10 112.6(12) . . ?
C15 N2 C11 110.3(12) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
N2 C10 C9 110.8(11) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 H11A 111.4 . . ?
N2 C11 H11B 111.4 . . ?
N2 C11 C12 101.7(13) . . ?
H11A C11 H11B 109.3 . . ?
C12 C11 H11A 111.4 . . ?
C12 C11 H11B 111.4 . . ?
C11 C12 H12A 110.4 . . ?
C11 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C13 C12 C11 106.7(13) . . ?
C13 C12 H12A 110.4 . . ?
C13 C12 H12B 110.4 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 C12 110.4(14) . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C13 C14 C15 113.6(14) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
N2 C15 C14 111.2(14) . . ?
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 . . ?
N3 C16 C2 124.4(8) . . ?
N3 C16 H16 117.8 . . ?
C2 C16 H16 117.8 . . ?
Er1 C37 H37C 101.0 . . ?
Er1 C37 H37D 101.0 . . ?
Er1 C37 H37A 103.4 . . ?
Er1 C37 H37B 103.4 . . ?
H37C C37 H37D 104.5 . . ?
H37A C37 H37B 105.2 . . ?
Si1 C37 Er1 135.0(8) . . ?
Si1 C37 H37A 103.4 . . ?
Si1 C37 H37B 103.4 . . ?
Si1A C37 Er1 143.7(7) . . ?
Si1A C37 H37C 101.0 . . ?
Si1A C37 H37D 101.0 . . ?
C37 Si1 C38 113.2(10) . . ?
C37 Si1 C39 111.2(10) . . ?
C37 Si1 C40 113.9(11) . . ?
C38 Si1 C39 108.1(12) . . ?
C38 Si1 C40 104.2(11) . . ?
C40 Si1 C39 105.8(11) . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Er1 C41 H41A 105.8 . . ?
Er1 C41 H41B 105.8 . . ?
Si2 C41 Er1 125.9(5) . . ?
Si2 C41 H41A 105.8 . . ?
Si2 C41 H41B 105.8 . . ?
H41A C41 H41B 106.2 . . ?
C37 Si1A C38A 111.8(9) . . ?
C37 Si1A C39A 111.3(9) . . ?
C37 Si1A C40A 112.2(9) . . ?
C38A Si1A C39A 107.1(11) . . ?
C38A Si1A C40A 107.4(10) . . ?
C40A Si1A C39A 106.8(11) . . ?
Si1A C38A H38D 109.5 . . ?
Si1A C38A H38E 109.5 . . ?
Si1A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
Si1A C39A H39D 109.5 . . ?
Si1A C39A H39E 109.5 . . ?
Si1A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
Si1A C40A H40D 109.5 . . ?
Si1A C40A H40E 109.5 . . ?
Si1A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C11A N2A C10A 116(2) . . ?
C15A N2A C10A 109(2) . . ?
C15A N2A C11A 116(2) . . ?
C9 C10A H10C 109.1 . . ?
C9 C10A H10D 109.1 . . ?
N2A C10A C9 112.7(19) . . ?
N2A C10A H10C 109.1 . . ?
N2A C10A H10D 109.1 . . ?
H10C C10A H10D 107.8 . . ?
N2A C11A H11C 109.9 . . ?
N2A C11A H11D 109.9 . . ?
N2A C11A C12A 109(2) . . ?
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(2) . . ?
C13A C12A H12C 108.5 . . ?
C13A C12A H12D 108.5 . . ?
C12A C13A H13C 108.3 . . ?
C12A C13A H13D 108.3 . . ?
C12A C13A C14A 116(2) . . ?
H13C C13A H13D 107.4 . . ?
C14A C13A H13C 108.3 . . ?
C14A C13A H13D 108.3 . . ?
C13A C14A H14C 110.2 . . ?
C13A C14A H14D 110.2 . . ?
C13A C14A C15A 108(2) . . ?
H14C C14A H14D 108.5 . . ?
C15A C14A H14C 110.2 . . ?
C15A C14A H14D 110.2 . . ?
N2A C15A C14A 110(2) . . ?
N2A C15A H15C 109.8 . . ?
N2A C15A H15D 109.8 . . ?
C14A C15A H15C 109.8 . . ?
C14A C15A H15D 109.8 . . ?
H15C C15A H15D 108.2 . . ?
C18A C17A N3 119.6(12) . . ?
C18A C17A C22A 119.8(13) . . ?
C22A C17A N3 120.6(13) . . ?
C17A C18A C19A 120.0(14) . . ?
C17A C18A C23A 123.4(13) . . ?
C19A C18A C23A 116.6(14) . . ?
C18A C19A H19A 120.5 . . ?
C20A C19A C18A 119.0(15) . . ?
C20A C19A H19A 120.5 . . ?
C19A C20A H20A 119.5 . . ?
C21A C20A C19A 121.0(15) . . ?
C21A C20A H20A 119.5 . . ?
C20A C21A H21A 119.7 . . ?
C20A C21A C22A 120.6(15) . . ?
C22A C21A H21A 119.7 . . ?
C17A C22A C21A 119.5(14) . . ?
C17A C22A C26A 121.4(13) . . ?
C21A C22A C26A 119.0(13) . . ?
C18A C23A H23A 109.0 . . ?
C18A C23A C24A 108.1(13) . . ?
C18A C23A C25A 110.6(14) . . ?
C24A C23A H23A 109.0 . . ?
C25A C23A H23A 109.0 . . ?
C25A C23A C24A 111.2(15) . . ?
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 107.9 . . ?
C22A C26A C27A 114.0(14) . . ?
C22A C26A C28A 109.7(14) . . ?
C27A C26A H26A 107.9 . . ?
C27A C26A C28A 109.2(15) . . ?
C28A C26A H26A 107.9 . . ?
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 . . ?
O1 C29A H29C 110.1 . . ?
O1 C29A H29D 110.1 . . ?
H29C C29A H29D 108.4 . . ?
C30A C29A O1 108.2(17) . . ?
C30A C29A H29C 110.1 . . ?
C30A C29A H29D 110.1 . . ?
C29A C30A H30C 110.7 . . ?
C29A C30A H30D 110.7 . . ?
C29A C30A C31A 105.3(19) . . ?
H30C C30A H30D 108.8 . . ?
C31A C30A H30C 110.7 . . ?
C31A C30A H30D 110.7 . . ?
C30A C31A H31C 110.8 . . ?
C30A C31A H31D 110.8 . . ?
H31C C31A H31D 108.9 . . ?
C32A C31A C30A 105(2) . . ?
C32A C31A H31C 110.8 . . ?
C32A C31A H31D 110.8 . . ?
O1 C32A H32C 110.1 . . ?
O1 C32A H32D 110.1 . . ?
C31A C32A O1 108.1(19) . . ?
C31A C32A H32C 110.1 . . ?
C31A C32A H32D 110.1 . . ?
H32C C32A H32D 108.4 . . ?
O2 C33A H33C 110.2 . . ?
O2 C33A H33D 110.2 . . ?
H33C C33A H33D 108.5 . . ?
C34A C33A O2 107.7(16) . . ?
C34A C33A H33C 110.2 . . ?
C34A C33A H33D 110.2 . . ?
C33A C34A H34C 112.3 . . ?
C33A C34A H34D 112.3 . . ?
C33A C34A C35A 97.1(19) . . ?
H34C C34A H34D 109.9 . . ?
C35A C34A H34C 112.3 . . ?
C35A C34A H34D 112.3 . . ?
C34A C35A H35C 113.4 . . ?
C34A C35A H35D 113.4 . . ?
H35C C35A H35D 110.7 . . ?
C36A C35A C34A 91.1(15) . . ?
C36A C35A H35C 113.4 . . ?
C36A C35A H35D 113.4 . . ?
O2 C36A C35A 102.6(14) . . ?
O2 C36A H36C 111.2 . . ?
O2 C36A H36D 111.2 . . ?
C35A C36A H36C 111.2 . . ?
C35A C36A H36D 111.2 . . ?
H36C C36A H36D 109.2 . . ?
Si2 C42A H42D 109.5 . . ?
Si2 C42A H42E 109.5 . . ?
Si2 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
Si2 C43A H43D 109.5 . . ?
Si2 C43A H43E 109.5 . . ?
Si2 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
Si2 C44A H44D 109.5 . . ?
Si2 C44A H44E 109.5 . . ?
Si2 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 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 C29 C30 179.3(11) . . . . ?
Er1 O1 C32 C31 -171.4(11) . . . . ?
Er1 O1 C29A C30A 169(2) . . . . ?
Er1 O1 C32A C31A 175(2) . . . . ?
Er1 O2 C33 C34 150.4(15) . . . . ?
Er1 O2 C36 C35 180.0(10) . . . . ?
Er1 O2 C33A C34A 170.5(19) . . . . ?
Er1 O2 C36A C35A -132.8(14) . . . . ?
Er1 N3 C17 C18 -84.3(19) . . . . ?
Er1 N3 C17 C22 90.1(19) . . . . ?
Er1 N3 C16 C2 -4.0(11) . . . . ?
Er1 N3 C17A C18A -81.9(11) . . . . ?
Er1 N3 C17A C22A 96.4(14) . . . . ?
Er1 C1 C2 C3 -177.5(6) . . . . ?
Er1 C1 C2 C16 -2.5(11) . . . . ?
Er1 C37 Si1 C38 -67.7(15) . . . . ?
Er1 C37 Si1 C39 54.2(17) . . . . ?
Er1 C37 Si1 C40 173.5(11) . . . . ?
Er1 C37 Si1A C38A -77.8(15) . . . . ?
Er1 C37 Si1A C39A 41.9(18) . . . . ?
Er1 C37 Si1A C40A 161.4(13) . . . . ?
C42 Si2 C41 Er1 -51.1(17) . . . . ?
C43 Si2 C41 Er1 65.2(16) . . . . ?
C44 Si2 C41 Er1 -173.4(17) . . . . ?
O1 C29 C30 C31 -1(2) . . . . ?
O1 C29A C30A C31A 0(4) . . . . ?
C29 O1 C32 C31 22.5(19) . . . . ?
C29 C30 C31 C32 14(2) . . . . ?
C30 C31 C32 O1 -23(2) . . . . ?
C32 O1 C29 C30 -12.7(18) . . . . ?
O2 C33 C34 C35 22(2) . . . . ?
O2 C33A C34A C35A -35(3) . . . . ?
C33 O2 C36 C35 -36.6(17) . . . . ?
C33 C34 C35 C36 -39.1(19) . . . . ?
C34 C35 C36 O2 44.4(15) . . . . ?
C36 O2 C33 C34 6(2) . . . . ?
N1 C1 C2 C3 0.7(10) . . . . ?
N1 C1 C2 C16 175.8(8) . . . . ?
N1 C9 C10 N2 -167.1(12) . . . . ?
N1 C9 C10A N2A -161(3) . . . . ?
N3 C17 C18 C19 174.6(14) . . . . ?
N3 C17 C18 C23 -10(2) . . . . ?
N3 C17 C22 C21 -175.1(16) . . . . ?
N3 C17 C22 C26 7(2) . . . . ?
N3 C17A C18A C19A 179.6(13) . . . . ?
N3 C17A C18A C23A -1.6(13) . . . . ?
N3 C17A C22A C21A -179.4(12) . . . . ?
N3 C17A C22A C26A 4.8(19) . . . . ?
C17 N3 C16 C2 179.5(12) . . . . ?
C17 C18 C19 C20 -0.7(15) . . . . ?
C17 C18 C23 C24 -81(3) . . . . ?
C17 C18 C23 C25 152(2) . . . . ?
C17 C22 C26 C27 -148(2) . . . . ?
C17 C22 C26 C28 83(2) . . . . ?
C18 C17 C22 C21 -1(2) . . . . ?
C18 C17 C22 C26 -179.2(15) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
C19 C18 C23 C24 95(2) . . . . ?
C19 C18 C23 C25 -32(2) . . . . ?
C19 C20 C21 C22 -2(3) . . . . ?
C20 C21 C22 C17 1(2) . . . . ?
C20 C21 C22 C26 179.7(16) . . . . ?
C21 C22 C26 C27 33(2) . . . . ?
C21 C22 C26 C28 -95(2) . . . . ?
C22 C17 C18 C19 1(2) . . . . ?
C22 C17 C18 C23 176.4(15) . . . . ?
C23 C18 C19 C20 -176.4(15) . . . . ?
C1 N1 C8 C3 0.8(10) . . . . ?
C1 N1 C8 C7 -177.9(9) . . . . ?
C1 N1 C9 C10 -106.1(13) . . . . ?
C1 N1 C9 C10A -95(3) . . . . ?
C1 C2 C3 C4 178.6(11) . . . . ?
C1 C2 C3 C8 -0.2(10) . . . . ?
C1 C2 C16 N3 4.8(14) . . . . ?
C2 C3 C4 C5 -177.5(11) . . . . ?
C2 C3 C8 N1 -0.3(10) . . . . ?
C2 C3 C8 C7 178.5(8) . . . . ?
C3 C2 C16 N3 179.1(9) . . . . ?
C3 C4 C5 C6 -0.9(17) . . . . ?
C4 C3 C8 N1 -179.4(8) . . . . ?
C4 C3 C8 C7 -0.5(14) . . . . ?
C4 C5 C6 C7 -0.3(19) . . . . ?
C5 C6 C7 C8 1.0(16) . . . . ?
C6 C7 C8 N1 178.0(9) . . . . ?
C6 C7 C8 C3 -0.6(14) . . . . ?
C8 N1 C1 Er1 176.3(7) . . . . ?
C8 N1 C1 C2 -0.9(9) . . . . ?
C8 N1 C9 C10 75.1(14) . . . . ?
C8 N1 C9 C10A 86(3) . . . . ?
C8 C3 C4 C5 1.2(15) . . . . ?
C9 N1 C1 Er1 -2.6(14) . . . . ?
C9 N1 C1 C2 -179.9(7) . . . . ?
C9 N1 C8 C3 179.8(7) . . . . ?
C9 N1 C8 C7 1.0(14) . . . . ?
N2 C11 C12 C13 67.1(17) . . . . ?
C10 N2 C11 C12 168.7(12) . . . . ?
C10 N2 C15 C14 -175.4(15) . . . . ?
C11 N2 C10 C9 -76.7(19) . . . . ?
C11 N2 C15 C14 61.3(19) . . . . ?
C11 C12 C13 C14 -61.6(19) . . . . ?
C12 C13 C14 C15 54(2) . . . . ?
C13 C14 C15 N2 -52(2) . . . . ?
C15 N2 C10 C9 159.9(17) . . . . ?
C15 N2 C11 C12 -66.5(18) . . . . ?
C16 N3 C17 C18 91.2(18) . . . . ?
C16 N3 C17 C22 -94.3(18) . . . . ?
C16 N3 C17A C18A 86.3(10) . . . . ?
C16 N3 C17A C22A -95.4(13) . . . . ?
C16 C2 C3 C4 3.7(17) . . . . ?
C16 C2 C3 C8 -175.1(8) . . . . ?
N2A C11A C12A C13A -44(5) . . . . ?
C10A N2A C11A C12A -127(4) . . . . ?
C10A N2A C15A C14A -175(3) . . . . ?
C11A N2A C10A C9 -52(5) . . . . ?
C11A N2A C15A C14A 50(4) . . . . ?
C11A C12A C13A C14A 24(5) . . . . ?
C12A C13A C14A C15A 30(5) . . . . ?
C13A C14A C15A N2A -72(4) . . . . ?
C15A N2A C10A C9 174(4) . . . . ?
C15A N2A C11A C12A 4(5) . . . . ?
C17A N3 C16 C2 -175.2(10) . . . . ?
C17A C18A C19A C20A -1.6(19) . . . . ?
C17A C18A C23A C24A -111.6(18) . . . . ?
C17A C18A C23A C25A 126.4(17) . . . . ?
C17A C22A C26A C27A -144.9(16) . . . . ?
C17A C22A C26A C28A 92.3(18) . . . . ?
C18A C17A C22A C21A -1.1(18) . . . . ?
C18A C17A C22A C26A -176.9(11) . . . . ?
C18A C19A C20A C21A 2(2) . . . . ?
C19A C18A C23A C24A 67(2) . . . . ?
C19A C18A C23A C25A -54.7(19) . . . . ?
C19A C20A C21A C22A -2(2) . . . . ?
C20A C21A C22A C17A 1(2) . . . . ?
C20A C21A C22A C26A 177.3(14) . . . . ?
C21A C22A C26A C27A 39(2) . . . . ?
C21A C22A C26A C28A -83.6(18) . . . . ?
C22A C17A C18A C19A 1.2(13) . . . . ?
C22A C17A C18A C23A -180.0(13) . . . . ?
C23A C18A C19A C20A 179.5(14) . . . . ?
C29A O1 C32A C31A -30(3) . . . . ?
C29A C30A C31A C32A -18(4) . . . . ?
C30A C31A C32A O1 30(4) . . . . ?
C32A O1 C29A C30A 17(4) . . . . ?
C33A O2 C36A C35A 35(3) . . . . ?
C33A C34A C35A C36A 51(3) . . . . ?
C34A C35A C36A O2 -50(2) . . . . ?
C36A O2 C33A C34A 4(4) . . . . ?
C42A Si2 C41 Er1 -70.7(18) . . . . ?
C43A Si2 C41 Er1 46.8(18) . . . . ?
C44A Si2 C41 Er1 167.3(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b
_database_code_depnum_ccdc_archive 'CCDC 2278699'
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             2023-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H74 N3 O2 Si2 Yb'
_chemical_formula_sum            'C44 H74 N3 O2 Si2 Yb'
_chemical_formula_weight         906.28
_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      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                   12.887(3)
_cell_length_b                   39.892(9)
_cell_length_c                   10.500(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.607(6)
_cell_angle_gamma                90
_cell_volume                     4946.3(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9656
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.671
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4899
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1151 before and 0.0686 after correction.
The Ratio of minimum to maximum transmission is 0.6571.
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    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1892
_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          0.22
_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  0.0564
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            182884
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.942
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD area detector'
_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 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10264
_reflns_number_total             11323
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.685
_refine_diff_density_min         -4.446
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         11323
_refine_ls_number_restraints     1018
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0875
_refine_ls_restrained_S_all      1.286
_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)+51.2425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1804
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9754(6)
 0.0246(6)
2. 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
3. Restrained distances
 Yb1-O1 \\sim Yb1-O1A
 with sigma of 0.02
 Yb1-C33 \\sim Yb1-C36
 with sigma of 0.02
4. Restrained planarity
 C22A, C20A, C19A, C17A, C21A, C18A, C26A, C23A, N3
 with sigma of 0.1
 C22, C20, C19, C17, C21, C18, N3, C26, C23
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
O1 \\sim C40A \\sim C23A \\sim C43 \\sim C14A \\sim C33 \\sim C31A \\sim N2
\\sim C10A \\sim C29 \\sim C19A \\sim C10 \\sim C27A \\sim C38 \\sim C35A \\sim
C11 \\sim O1A \\sim C27 \\sim C12A \\sim C12 \\sim C17A \\sim C31 \\sim C21A
\\sim C13 \\sim C25A \\sim C35 \\sim C29A \\sim C14 \\sim C33A \\sim C40 \\sim
C38A \\sim C15 \\sim C43A \\sim C26 \\sim N2A \\sim C17 \\sim C11A \\sim C28
\\sim C13A \\sim C18 \\sim C15A \\sim C30 \\sim C18A \\sim C19 \\sim C20A \\sim
C32 \\sim C22A \\sim C20 \\sim C24A \\sim C34 \\sim C26A \\sim C21 \\sim C28A
\\sim C36 \\sim C30A \\sim C22 \\sim C32A \\sim C39 \\sim C34A \\sim C23 \\sim
C36A \\sim C42 \\sim C39A \\sim C24 \\sim C42A \\sim C44 \\sim C44A \\sim C25:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C38) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C40A)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C44A) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C42A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C38A) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
6. Same fragment restrains
{Si1, C38A, C39A, C40A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Si1, C38, C39, C40}
{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}
{O1A, C29A, C30A, C31A, C32A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1, C29, C30, C31, C32}
{Si2, C42A, C43A, C44A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Si2, C42, C43, C44}
{O2, C33A, C34A, C35A, C36A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O2, C33, C34, C35, C36}
{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}
7. Others
 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(1)
 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(1)
 Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=
 Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=1-FVAR(2)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=FVAR(2)
 Sof(O1A)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=
 Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=1-FVAR(3)
 Sof(O1)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=
 Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=FVAR(3)
 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(4)
 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(4)
 Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(5)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(5)
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(6)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(6)
 Fixed Y: O1(0.567361)
8.a Riding coordinates:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C43A(H43D,H43E,H43F)
8.b Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C23A(H23A), C26A(H26A)
8.c Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), 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), C41(H41A,H41B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C29A(H29C,H29D),
 C30A(H30C,H30D), C31A(H31C,H31D), C32A(H32C,H32D), C10A(H10C,H10D), C11A(H11C,
 H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,H15D),
 C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,H35D), C36A(H36C,H36D)
8.d Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C4(H4), C5(H5), C6(H6), C7(H7), C16(H16),
 C19A(H19A), C20A(H20A), C21A(H21A)
8.e Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C27A(H27D,H27E,H27F),
 C28A(H28D,H28E,H28F), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F), C40A(H40D,
 H40E,H40F), C42A(H42D,H42E,H42F), C44A(H44D,H44E,H44F)
;
_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 0.62534(4) 0.61019(2) 0.34421(4) 0.04118(12) Uani 1 1 d D . . . .
Si1 Si 0.3190(3) 0.60777(11) 0.0446(3) 0.0663(9) Uani 1 1 d D . . . .
C38 C 0.192(4) 0.6353(14) -0.052(8) 0.082(11) Uani 0.22(5) 1 d D U P A 1
H38A H 0.127376 0.622476 -0.056259 0.123 Uiso 0.22(5) 1 d R U P A 1
H38B H 0.183486 0.640916 -0.144339 0.123 Uiso 0.22(5) 1 d R U P A 1
H38C H 0.196366 0.655506 -0.000149 0.123 Uiso 0.22(5) 1 d R U P A 1
C39 C 0.352(6) 0.588(2) -0.097(7) 0.092(13) Uani 0.22(5) 1 d D U P A 1
H39A H 0.333555 0.603331 -0.173423 0.138 Uiso 0.22(5) 1 calc R U P A 1
H39B H 0.308261 0.567849 -0.128330 0.138 Uiso 0.22(5) 1 calc R U P A 1
H39C H 0.431224 0.582587 -0.062058 0.138 Uiso 0.22(5) 1 calc R U P A 1
C40 C 0.264(6) 0.5734(17) 0.127(8) 0.085(12) Uani 0.22(5) 1 d D U P A 1
H40A H 0.321988 0.556415 0.159717 0.127 Uiso 0.22(5) 1 d R U P A 1
H40B H 0.195608 0.563625 0.061017 0.127 Uiso 0.22(5) 1 d R U P A 1
H40C H 0.251288 0.582515 0.203377 0.127 Uiso 0.22(5) 1 d R U P A 1
Si2 Si 0.5058(3) 0.57435(8) 0.5842(3) 0.0545(7) Uani 1 1 d D . . . .
C42 C 0.600(3) 0.6015(10) 0.732(3) 0.067(8) Uani 0.51(6) 1 d D U P B 1
H42A H 0.661995 0.588432 0.793914 0.100 Uiso 0.51(6) 1 calc R U P B 1
H42B H 0.556985 0.610177 0.781294 0.100 Uiso 0.51(6) 1 calc R U P B 1
H42C H 0.628217 0.619786 0.695720 0.100 Uiso 0.51(6) 1 calc R U P B 1
C43 C 0.367(2) 0.5964(11) 0.503(4) 0.081(9) Uani 0.51(6) 1 d D U P B 1
H43A H 0.369682 0.612244 0.435691 0.122 Uiso 0.51(6) 1 calc R U P B 1
H43B H 0.351039 0.607935 0.573438 0.122 Uiso 0.51(6) 1 calc R U P B 1
H43C H 0.308027 0.580295 0.457833 0.122 Uiso 0.51(6) 1 calc R U P B 1
C44 C 0.482(4) 0.5347(7) 0.665(5) 0.097(10) Uani 0.51(6) 1 d D U P B 1
H44A H 0.419870 0.522566 0.597149 0.145 Uiso 0.51(6) 1 calc R U P B 1
H44B H 0.464379 0.540140 0.742825 0.145 Uiso 0.51(6) 1 calc R U P B 1
H44C H 0.549050 0.521214 0.694696 0.145 Uiso 0.51(6) 1 calc R U P B 1
O2 O 0.6973(7) 0.64370(19) 0.2060(8) 0.059(2) Uani 1 1 d D . . . .
C33 C 0.692(5) 0.6355(8) 0.072(3) 0.099(6) Uani 0.299(18) 1 d D U P C 1
H33A H 0.653437 0.614387 0.039052 0.118 Uiso 0.299(18) 1 calc R U P C 1
H33B H 0.767366 0.634257 0.071713 0.118 Uiso 0.299(18) 1 calc R U P C 1
C34 C 0.625(5) 0.6646(10) -0.017(3) 0.101(5) Uani 0.299(18) 1 d D U P C 1
H34A H 0.653185 0.670472 -0.087402 0.121 Uiso 0.299(18) 1 calc R U P C 1
H34B H 0.545406 0.659128 -0.062386 0.121 Uiso 0.299(18) 1 calc R U P C 1
C35 C 0.645(5) 0.6920(8) 0.083(4) 0.097(5) Uani 0.299(18) 1 d D U P C 1
H35A H 0.573274 0.699178 0.085580 0.116 Uiso 0.299(18) 1 calc R U P C 1
H35B H 0.678903 0.711043 0.057812 0.116 Uiso 0.299(18) 1 calc R U P C 1
C36 C 0.722(7) 0.6789(7) 0.223(3) 0.091(5) Uani 0.299(18) 1 d D U P C 1
H36A H 0.800628 0.683370 0.241759 0.109 Uiso 0.299(18) 1 calc R U P C 1
H36B H 0.703836 0.688311 0.296771 0.109 Uiso 0.299(18) 1 calc R U P C 1
N1 N 0.6132(6) 0.68367(19) 0.5437(8) 0.0405(17) Uani 1 1 d . . . . .
N3 N 0.8376(6) 0.6095(2) 0.5140(9) 0.0481(19) Uani 1 1 d D . . . .
C17 C 0.9303(16) 0.5862(5) 0.543(2) 0.056(3) Uani 0.53(3) 1 d D U P D 1
C18 C 0.9425(17) 0.5605(5) 0.638(2) 0.060(3) Uani 0.53(3) 1 d D U P D 1
C19 C 1.0342(16) 0.5381(5) 0.668(3) 0.066(3) Uani 0.53(3) 1 d D U P D 1
H19 H 1.045171 0.520919 0.731787 0.079 Uiso 0.53(3) 1 calc R U P D 1
C20 C 1.1078(17) 0.5416(5) 0.602(3) 0.068(4) Uani 0.53(3) 1 d D U P D 1
H20 H 1.167341 0.526569 0.621405 0.081 Uiso 0.53(3) 1 calc R U P D 1
C21 C 1.0934(17) 0.5665(6) 0.512(3) 0.063(3) Uani 0.53(3) 1 d D U P D 1
H21 H 1.143699 0.568341 0.468606 0.076 Uiso 0.53(3) 1 calc R U P D 1
C22 C 1.0059(14) 0.5900(5) 0.479(2) 0.062(3) Uani 0.53(3) 1 d D U P D 1
C23 C 0.8672(18) 0.5564(6) 0.716(2) 0.062(4) Uani 0.53(3) 1 d D U P D 1
H23 H 0.797336 0.568957 0.665474 0.075 Uiso 0.53(3) 1 calc R U P D 1
C24 C 0.834(3) 0.5203(6) 0.726(3) 0.076(6) Uani 0.53(3) 1 d D U P D 1
H24A H 0.792986 0.511583 0.633772 0.114 Uiso 0.53(3) 1 calc R U P D 1
H24B H 0.786546 0.519306 0.776813 0.114 Uiso 0.53(3) 1 calc R U P D 1
H24C H 0.900660 0.507086 0.772342 0.114 Uiso 0.53(3) 1 calc R U P D 1
C25 C 0.922(2) 0.5719(8) 0.861(2) 0.073(6) Uani 0.53(3) 1 d D U P D 1
H25A H 0.990159 0.559685 0.914990 0.109 Uiso 0.53(3) 1 calc R U P D 1
H25B H 0.870780 0.570760 0.906286 0.109 Uiso 0.53(3) 1 calc R U P D 1
H25C H 0.941157 0.594848 0.853404 0.109 Uiso 0.53(3) 1 calc R U P D 1
C26 C 0.995(2) 0.6186(6) 0.378(2) 0.067(3) Uani 0.53(3) 1 d D U P D 1
H26 H 0.917170 0.626857 0.343491 0.080 Uiso 0.53(3) 1 calc R U P D 1
C27 C 1.021(3) 0.6095(9) 0.254(3) 0.085(6) Uani 0.53(3) 1 d D U P D 1
H27A H 1.100030 0.612944 0.276297 0.128 Uiso 0.53(3) 1 calc R U P D 1
H27B H 0.976903 0.623408 0.176574 0.128 Uiso 0.53(3) 1 calc R U P D 1
H27C H 1.002151 0.586401 0.230405 0.128 Uiso 0.53(3) 1 calc R U P D 1
C28 C 1.075(2) 0.6480(7) 0.456(3) 0.077(6) Uani 0.53(3) 1 d D U P D 1
H28A H 1.081583 0.648813 0.550662 0.116 Uiso 0.53(3) 1 calc R U P D 1
H28B H 1.044000 0.668808 0.410812 0.116 Uiso 0.53(3) 1 calc R U P D 1
H28C H 1.148481 0.644624 0.455568 0.116 Uiso 0.53(3) 1 calc R U P D 1
C1 C 0.6629(7) 0.6573(2) 0.5055(9) 0.0376(19) Uani 1 1 d . . . . .
C2 C 0.7782(7) 0.6583(2) 0.6007(9) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.7949(8) 0.6850(2) 0.6975(11) 0.048(2) Uani 1 1 d . . . . .
C4 C 0.8856(10) 0.6977(3) 0.8122(13) 0.068(3) Uani 1 1 d . . . . .
H4 H 0.957302 0.688244 0.840227 0.081 Uiso 1 1 calc R U . . .
C5 C 0.8672(12) 0.7247(3) 0.8840(14) 0.080(4) Uani 1 1 d . . . . .
H5 H 0.927467 0.733349 0.960238 0.097 Uiso 1 1 calc R U . . .
C6 C 0.7630(12) 0.7389(3) 0.8454(13) 0.072(4) Uani 1 1 d . . . . .
H6 H 0.754068 0.756741 0.897022 0.086 Uiso 1 1 calc R U . . .
C7 C 0.6700(10) 0.7276(2) 0.7323(11) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.599079 0.737484 0.705909 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6891(8) 0.7004(2) 0.6594(10) 0.043(2) Uani 1 1 d . . . . .
C9 C 0.4937(8) 0.6925(3) 0.4768(11) 0.047(2) Uani 1 1 d D . . . .
H9AA H 0.464893 0.696678 0.547674 0.057 Uiso 0.69(2) 1 calc R U P E 1
H9AB H 0.452043 0.673696 0.421122 0.057 Uiso 0.69(2) 1 calc R U P E 1
H9BC H 0.464522 0.697938 0.546295 0.057 Uiso 0.31(2) 1 calc R U P E 2
H9BD H 0.450548 0.673798 0.421914 0.057 Uiso 0.31(2) 1 calc R U P E 2
N2 N 0.3604(14) 0.7368(5) 0.354(2) 0.081(4) Uani 0.69(2) 1 d D U P E 1
C10 C 0.4727(16) 0.7234(7) 0.384(3) 0.073(4) Uani 0.69(2) 1 d D U P E 1
H10A H 0.529302 0.740349 0.430405 0.088 Uiso 0.69(2) 1 calc R U P E 1
H10B H 0.479136 0.717440 0.297907 0.088 Uiso 0.69(2) 1 calc R U P E 1
C11 C 0.2730(17) 0.7161(5) 0.269(3) 0.089(4) Uani 0.69(2) 1 d D U P E 1
H11A H 0.280379 0.694548 0.314829 0.107 Uiso 0.69(2) 1 calc R U P E 1
H11B H 0.282176 0.712371 0.183041 0.107 Uiso 0.69(2) 1 calc R U P E 1
C12 C 0.1567(17) 0.7290(5) 0.235(3) 0.097(4) Uani 0.69(2) 1 d D U P E 1
H12A H 0.103292 0.714747 0.164087 0.116 Uiso 0.69(2) 1 calc R U P E 1
H12B H 0.140264 0.727292 0.317260 0.116 Uiso 0.69(2) 1 calc R U P E 1
C13 C 0.1389(18) 0.7636(5) 0.186(3) 0.099(5) Uani 0.69(2) 1 d D U P E 1
H13A H 0.139561 0.764886 0.094192 0.119 Uiso 0.69(2) 1 calc R U P E 1
H13B H 0.065823 0.771398 0.180143 0.119 Uiso 0.69(2) 1 calc R U P E 1
C14 C 0.2266(19) 0.7841(6) 0.280(3) 0.101(5) Uani 0.69(2) 1 d D U P E 1
H14A H 0.218426 0.785255 0.368186 0.121 Uiso 0.69(2) 1 calc R U P E 1
H14B H 0.219433 0.806597 0.243168 0.121 Uiso 0.69(2) 1 calc R U P E 1
C15 C 0.3453(17) 0.7701(5) 0.306(3) 0.094(4) Uani 0.69(2) 1 d D U P E 1
H15A H 0.356311 0.771246 0.219722 0.112 Uiso 0.69(2) 1 calc R U P E 1
H15B H 0.402406 0.784154 0.373510 0.112 Uiso 0.69(2) 1 calc R U P E 1
C16 C 0.8579(8) 0.6340(3) 0.6018(10) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.930653 0.635617 0.670954 0.055 Uiso 1 1 calc R U . . .
C37 C 0.4404(9) 0.6257(3) 0.1861(11) 0.060(3) Uani 1 1 d . . . . .
H37A H 0.406758 0.633822 0.248013 0.072 Uiso 1 1 calc R U . . .
H37B H 0.455009 0.645734 0.143523 0.072 Uiso 1 1 calc R U . . .
C41 C 0.5629(8) 0.5683(3) 0.4562(11) 0.050(2) Uani 1 1 d . . . . .
H41A H 0.506182 0.555630 0.382114 0.060 Uiso 1 1 calc R U . . .
H41B H 0.626959 0.553362 0.498664 0.060 Uiso 1 1 calc R U . . .
O1 O 0.676(3) 0.567361 0.222(3) 0.071(4) Uani 0.316(15) 1 d D U P F 1
C29 C 0.584(3) 0.5514(10) 0.105(4) 0.077(4) Uani 0.316(15) 1 d D U P F 1
H29A H 0.538679 0.568138 0.039928 0.093 Uiso 0.316(15) 1 calc R U P F 1
H29B H 0.535973 0.538580 0.138123 0.093 Uiso 0.316(15) 1 calc R U P F 1
C30 C 0.639(3) 0.5293(11) 0.039(4) 0.082(4) Uani 0.316(15) 1 d D U P F 1
H30A H 0.657422 0.541217 -0.029372 0.098 Uiso 0.316(15) 1 calc R U P F 1
H30B H 0.590907 0.510259 -0.004934 0.098 Uiso 0.316(15) 1 calc R U P F 1
C31 C 0.745(3) 0.5184(10) 0.162(4) 0.083(4) Uani 0.316(15) 1 d D U P F 1
H31A H 0.736110 0.495635 0.189080 0.099 Uiso 0.316(15) 1 calc R U P F 1
H31B H 0.809885 0.519110 0.137832 0.099 Uiso 0.316(15) 1 calc R U P F 1
C32 C 0.759(3) 0.5404(9) 0.270(4) 0.079(4) Uani 0.316(15) 1 d D U P F 1
H32A H 0.835167 0.549824 0.304715 0.095 Uiso 0.316(15) 1 calc R U P F 1
H32B H 0.750926 0.528482 0.346029 0.095 Uiso 0.316(15) 1 calc R U P F 1
O1A O 0.6724(14) 0.5663(3) 0.2233(17) 0.065(2) Uani 0.684(15) 1 d D U P F 2
C29A C 0.5992(18) 0.5377(5) 0.167(3) 0.077(3) Uani 0.684(15) 1 d D U P F 2
H29C H 0.524935 0.545190 0.103603 0.093 Uiso 0.684(15) 1 calc R U P F 2
H29D H 0.590477 0.525375 0.242117 0.093 Uiso 0.684(15) 1 calc R U P F 2
C30A C 0.6479(19) 0.5159(5) 0.095(3) 0.083(4) Uani 0.684(15) 1 d D U P F 2
H30C H 0.595591 0.512697 -0.001300 0.100 Uiso 0.684(15) 1 calc R U P F 2
H30D H 0.666815 0.494137 0.139546 0.100 Uiso 0.684(15) 1 calc R U P F 2
C31A C 0.7538(17) 0.5340(5) 0.103(3) 0.081(4) Uani 0.684(15) 1 d D U P F 2
H31C H 0.817472 0.518711 0.129968 0.098 Uiso 0.684(15) 1 calc R U P F 2
H31D H 0.742254 0.543653 0.013026 0.098 Uiso 0.684(15) 1 calc R U P F 2
C32A C 0.7739(17) 0.5591(5) 0.201(2) 0.080(3) Uani 0.684(15) 1 d D U P F 2
H32C H 0.799077 0.579270 0.170621 0.096 Uiso 0.684(15) 1 calc R U P F 2
H32D H 0.833423 0.552048 0.288383 0.096 Uiso 0.684(15) 1 calc R U P F 2
N2A N 0.370(3) 0.7370(9) 0.324(4) 0.082(4) Uani 0.31(2) 1 d D U P E 2
C10A C 0.483(3) 0.7227(14) 0.384(7) 0.076(5) Uani 0.31(2) 1 d D U P E 2
H10C H 0.535869 0.739797 0.437353 0.091 Uiso 0.31(2) 1 calc R U P E 2
H10D H 0.504395 0.715986 0.308684 0.091 Uiso 0.31(2) 1 calc R U P E 2
C11A C 0.295(3) 0.7177(10) 0.213(6) 0.091(5) Uani 0.31(2) 1 d D U P E 2
H11C H 0.289095 0.695669 0.248191 0.109 Uiso 0.31(2) 1 calc R U P E 2
H11D H 0.328701 0.714931 0.145912 0.109 Uiso 0.31(2) 1 calc R U P E 2
C12A C 0.179(3) 0.7314(10) 0.140(6) 0.096(5) Uani 0.31(2) 1 d D U P E 2
H12C H 0.149293 0.722549 0.045719 0.115 Uiso 0.31(2) 1 calc R U P E 2
H12D H 0.132742 0.722643 0.185108 0.115 Uiso 0.31(2) 1 calc R U P E 2
C13A C 0.166(3) 0.7674(10) 0.131(6) 0.098(5) Uani 0.31(2) 1 d D U P E 2
H13C H 0.153554 0.774226 0.037303 0.118 Uiso 0.31(2) 1 calc R U P E 2
H13D H 0.098909 0.773061 0.145917 0.118 Uiso 0.31(2) 1 calc R U P E 2
C14A C 0.258(3) 0.7866(9) 0.225(6) 0.096(5) Uani 0.31(2) 1 d D U P E 2
H14C H 0.247240 0.790046 0.310510 0.115 Uiso 0.31(2) 1 calc R U P E 2
H14D H 0.259423 0.808323 0.184776 0.115 Uiso 0.31(2) 1 calc R U P E 2
C15A C 0.372(3) 0.7684(9) 0.258(5) 0.087(5) Uani 0.31(2) 1 d D U P E 2
H15C H 0.383128 0.764537 0.173386 0.105 Uiso 0.31(2) 1 calc R U P E 2
H15D H 0.434251 0.782131 0.319682 0.105 Uiso 0.31(2) 1 calc R U P E 2
C17A C 0.9290(17) 0.5868(5) 0.530(3) 0.057(3) Uani 0.47(3) 1 d D U P D 2
C18A C 0.9405(18) 0.5575(5) 0.607(3) 0.060(3) Uani 0.47(3) 1 d D U P D 2
C19A C 1.0256(18) 0.5348(6) 0.609(3) 0.065(4) Uani 0.47(3) 1 d D U P D 2
H19A H 1.035914 0.514852 0.658588 0.079 Uiso 0.47(3) 1 calc R U P D 2
C20A C 1.0939(19) 0.5421(6) 0.539(3) 0.066(4) Uani 0.47(3) 1 d D U P D 2
H20A H 1.149802 0.526994 0.542333 0.079 Uiso 0.47(3) 1 calc R U P D 2
C21A C 1.080(2) 0.5706(7) 0.467(3) 0.066(3) Uani 0.47(3) 1 d D U P D 2
H21A H 1.127816 0.574942 0.421607 0.079 Uiso 0.47(3) 1 calc R U P D 2
C22A C 0.9972(15) 0.5940(5) 0.457(2) 0.062(3) Uani 0.47(3) 1 d D U P D 2
C23A C 0.869(2) 0.5494(7) 0.688(3) 0.063(4) Uani 0.47(3) 1 d D U P D 2
H23A H 0.804645 0.564841 0.654067 0.075 Uiso 0.47(3) 1 calc R U P D 2
C24A C 0.820(3) 0.5142(7) 0.662(4) 0.076(6) Uani 0.47(3) 1 d D U P D 2
H24D H 0.788523 0.509566 0.564424 0.114 Uiso 0.47(3) 1 calc R U P D 2
H24E H 0.762387 0.512402 0.697557 0.114 Uiso 0.47(3) 1 calc R U P D 2
H24F H 0.879387 0.498297 0.709159 0.114 Uiso 0.47(3) 1 calc R U P D 2
C25A C 0.933(3) 0.5564(9) 0.843(3) 0.079(6) Uani 0.47(3) 1 d D U P D 2
H25D H 0.991717 0.540048 0.882325 0.118 Uiso 0.47(3) 1 calc R U P D 2
H25E H 0.881170 0.555138 0.887566 0.118 Uiso 0.47(3) 1 calc R U P D 2
H25F H 0.965674 0.578399 0.855279 0.118 Uiso 0.47(3) 1 calc R U P D 2
C26A C 0.985(2) 0.6266(6) 0.377(3) 0.067(4) Uani 0.47(3) 1 d D U P D 2
H26A H 0.904162 0.632464 0.338376 0.080 Uiso 0.47(3) 1 calc R U P D 2
C27A C 1.021(3) 0.6253(9) 0.257(3) 0.082(6) Uani 0.47(3) 1 d D U P D 2
H27D H 1.089300 0.612366 0.283358 0.124 Uiso 0.47(3) 1 calc R U P D 2
H27E H 1.034855 0.647702 0.233828 0.124 Uiso 0.47(3) 1 calc R U P D 2
H27F H 0.962459 0.615184 0.178254 0.124 Uiso 0.47(3) 1 calc R U P D 2
C28A C 1.049(3) 0.6556(7) 0.475(4) 0.078(7) Uani 0.47(3) 1 d D U P D 2
H28D H 1.015615 0.659980 0.540395 0.116 Uiso 0.47(3) 1 calc R U P D 2
H28E H 1.044932 0.675433 0.421553 0.116 Uiso 0.47(3) 1 calc R U P D 2
H28F H 1.127183 0.649418 0.524953 0.116 Uiso 0.47(3) 1 calc R U P D 2
C33A C 0.656(3) 0.6401(6) 0.0603(18) 0.102(5) Uani 0.701(18) 1 d D U P C 2
H33C H 0.573642 0.641419 0.019415 0.123 Uiso 0.701(18) 1 calc R U P C 2
H33D H 0.678080 0.618575 0.036385 0.123 Uiso 0.701(18) 1 calc R U P C 2
C34A C 0.706(3) 0.6683(5) 0.007(2) 0.101(5) Uani 0.701(18) 1 d D U P C 2
H34C H 0.758660 0.659647 -0.029396 0.121 Uiso 0.701(18) 1 calc R U P C 2
H34D H 0.646905 0.680727 -0.065206 0.121 Uiso 0.701(18) 1 calc R U P C 2
C35A C 0.765(2) 0.6897(5) 0.129(2) 0.094(4) Uani 0.701(18) 1 d D U P C 2
H35C H 0.742694 0.712980 0.107028 0.112 Uiso 0.701(18) 1 calc R U P C 2
H35D H 0.846017 0.688002 0.158423 0.112 Uiso 0.701(18) 1 calc R U P C 2
C36A C 0.731(4) 0.6777(4) 0.242(2) 0.089(4) Uani 0.701(18) 1 d D U P C 2
H36C H 0.794077 0.679069 0.331613 0.106 Uiso 0.701(18) 1 calc R U P C 2
H36D H 0.668605 0.690938 0.244412 0.106 Uiso 0.701(18) 1 calc R U P C 2
C38A C 0.1887(15) 0.6349(5) 0.003(3) 0.086(6) Uani 0.78(5) 1 d D U P A 2
H38D H 0.157740 0.631042 0.071409 0.129 Uiso 0.78(5) 1 calc R U P A 2
H38E H 0.133221 0.629247 -0.087211 0.129 Uiso 0.78(5) 1 calc R U P A 2
H38F H 0.209191 0.658057 0.004998 0.129 Uiso 0.78(5) 1 calc R U P A 2
C39A C 0.340(2) 0.6055(10) -0.121(2) 0.101(7) Uani 0.78(5) 1 d D U P A 2
H39D H 0.346994 0.627698 -0.151486 0.151 Uiso 0.78(5) 1 calc R U P A 2
H39E H 0.276323 0.594451 -0.190586 0.151 Uiso 0.78(5) 1 calc R U P A 2
H39F H 0.407776 0.593010 -0.105800 0.151 Uiso 0.78(5) 1 calc R U P A 2
C40A C 0.2798(17) 0.5650(5) 0.088(3) 0.083(6) Uani 0.78(5) 1 d D U P A 2
H40D H 0.342892 0.550020 0.108787 0.124 Uiso 0.78(5) 1 calc R U P A 2
H40E H 0.216043 0.556498 0.009899 0.124 Uiso 0.78(5) 1 calc R U P A 2
H40F H 0.260598 0.566619 0.167075 0.124 Uiso 0.78(5) 1 calc R U P A 2
C42A C 0.620(3) 0.5886(12) 0.753(3) 0.068(8) Uani 0.49(6) 1 d D U P B 2
H42D H 0.683850 0.574003 0.777058 0.101 Uiso 0.49(6) 1 calc R U P B 2
H42E H 0.591242 0.587975 0.824423 0.101 Uiso 0.49(6) 1 calc R U P B 2
H42F H 0.641623 0.611084 0.742544 0.101 Uiso 0.49(6) 1 calc R U P B 2
C43A C 0.393(3) 0.6074(9) 0.534(4) 0.073(8) Uani 0.49(6) 1 d D U P B 2
H43D H 0.426059 0.629038 0.536398 0.110 Uiso 0.49(6) 1 d R U P B 2
H43E H 0.356909 0.607158 0.599008 0.110 Uiso 0.49(6) 1 d R U P B 2
H43F H 0.337099 0.603028 0.442468 0.110 Uiso 0.49(6) 1 d R U P B 2
C44A C 0.440(4) 0.5360(8) 0.623(5) 0.091(9) Uani 0.49(6) 1 d D U P B 2
H44D H 0.388258 0.526183 0.537157 0.136 Uiso 0.49(6) 1 calc R U P B 2
H44E H 0.398809 0.542047 0.678416 0.136 Uiso 0.49(6) 1 calc R U P B 2
H44F H 0.497610 0.520089 0.672334 0.136 Uiso 0.49(6) 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
Yb1 O2 2.415(7) . ?
Yb1 N3 2.599(7) . ?
Yb1 C1 2.445(9) . ?
Yb1 C37 2.378(10) . ?
Yb1 C41 2.361(10) . ?
Yb1 O1 2.380(15) . ?
Yb1 O1A 2.379(9) . ?
Si1 C38 1.90(2) . ?
Si1 C39 1.88(2) . ?
Si1 C40 1.90(2) . ?
Si1 C37 1.817(11) . ?
Si1 C38A 1.896(16) . ?
Si1 C39A 1.866(17) . ?
Si1 C40A 1.887(17) . ?
C38 H38A 0.9593 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9601 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9602 . ?
C40 H40B 0.9603 . ?
C40 H40C 0.9601 . ?
Si2 C42 1.882(17) . ?
Si2 C43 1.867(18) . ?
Si2 C44 1.874(19) . ?
Si2 C41 1.789(11) . ?
Si2 C42A 1.877(17) . ?
Si2 C43A 1.879(18) . ?
Si2 C44A 1.873(19) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O2 C33 1.42(2) . ?
O2 C36 1.43(2) . ?
O2 C33A 1.411(17) . ?
O2 C36A 1.429(16) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.52(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.47(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.50(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
N1 C1 1.372(11) . ?
N1 C8 1.388(12) . ?
N1 C9 1.457(12) . ?
N3 C17 1.446(15) . ?
N3 C16 1.295(12) . ?
N3 C17A 1.443(16) . ?
C17 C18 1.395(19) . ?
C17 C22 1.399(18) . ?
C18 C19 1.413(19) . ?
C18 C23 1.51(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.38(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.34(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.399(19) . ?
C22 C26 1.52(2) . ?
C23 H23 0.9800 . ?
C23 C24 1.52(2) . ?
C23 C25 1.53(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 1.51(2) . ?
C26 C28 1.56(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C1 C2 1.422(12) . ?
C2 C3 1.429(13) . ?
C2 C16 1.409(12) . ?
C3 C4 1.395(14) . ?
C3 C8 1.400(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(17) . ?
C5 H5 0.9300 . ?
C5 C6 1.359(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.406(13) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10 1.527(16) . ?
C9 C10A 1.52(2) . ?
N2 C10 1.453(17) . ?
N2 C11 1.39(2) . ?
N2 C15 1.41(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.49(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.46(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.43(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.55(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
O1 C29 1.46(2) . ?
O1 C32 1.46(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.46(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.52(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.39(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
O1A C29A 1.448(17) . ?
O1A C32A 1.444(19) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.45(2) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C31A 1.52(2) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C31A C32A 1.39(2) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
N2A C10A 1.46(2) . ?
N2A C11A 1.41(2) . ?
N2A C15A 1.44(2) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.48(3) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.45(3) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.42(3) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.55(3) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C17A C18A 1.39(2) . ?
C17A C22A 1.401(18) . ?
C18A C19A 1.41(2) . ?
C18A C23A 1.51(2) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.39(2) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.34(2) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.392(19) . ?
C22A C26A 1.52(2) . ?
C23A H23A 0.9800 . ?
C23A C24A 1.52(2) . ?
C23A C25A 1.53(2) . ?
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 1.51(2) . ?
C26A C28A 1.55(2) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A C34A 1.51(3) . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C35A 1.47(2) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C36A 1.49(3) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9601 . ?
C43A H43F 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 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
O2 Yb1 N3 82.3(3) . . ?
O2 Yb1 C1 88.5(3) . . ?
C1 Yb1 N3 70.8(3) . . ?
C37 Yb1 O2 87.4(4) . . ?
C37 Yb1 N3 165.3(4) . . ?
C37 Yb1 C1 98.5(3) . . ?
C37 Yb1 O1 103.0(10) . . ?
C37 Yb1 O1A 102.6(5) . . ?
C41 Yb1 O2 168.6(3) . . ?
C41 Yb1 N3 97.2(3) . . ?
C41 Yb1 C1 102.2(3) . . ?
C41 Yb1 C37 94.9(4) . . ?
C41 Yb1 O1 89.0(5) . . ?
C41 Yb1 O1A 87.5(4) . . ?
O1 Yb1 O2 79.6(4) . . ?
O1 Yb1 N3 85.6(9) . . ?
O1 Yb1 C1 154.8(9) . . ?
O1A Yb1 O2 81.1(4) . . ?
O1A Yb1 N3 86.3(5) . . ?
O1A Yb1 C1 155.9(5) . . ?
C38 Si1 C40 105.2(19) . . ?
C39 Si1 C38 104(2) . . ?
C39 Si1 C40 107(2) . . ?
C37 Si1 C38 119(2) . . ?
C37 Si1 C39 115(2) . . ?
C37 Si1 C40 106(2) . . ?
C37 Si1 C38A 110.8(8) . . ?
C37 Si1 C39A 112.5(9) . . ?
C37 Si1 C40A 112.7(8) . . ?
C39A Si1 C38A 105.2(9) . . ?
C39A Si1 C40A 109.4(10) . . ?
C40A Si1 C38A 105.8(8) . . ?
Si1 C38 H38A 105.2 . . ?
Si1 C38 H38B 113.4 . . ?
Si1 C38 H38C 109.8 . . ?
H38A C38 H38B 109.4 . . ?
H38A C38 H38C 109.4 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C40 H40A 107.5 . . ?
Si1 C40 H40B 111.8 . . ?
Si1 C40 H40C 109.1 . . ?
H40A C40 H40B 109.4 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 Si2 C42 106.8(13) . . ?
C43 Si2 C44 107.6(14) . . ?
C44 Si2 C42 106.4(13) . . ?
C41 Si2 C42 111.9(12) . . ?
C41 Si2 C43 109.2(13) . . ?
C41 Si2 C44 114.6(14) . . ?
C41 Si2 C42A 110.3(13) . . ?
C41 Si2 C43A 113.1(13) . . ?
C41 Si2 C44A 114.4(14) . . ?
C42A Si2 C43A 106.0(13) . . ?
C44A Si2 C42A 107.2(14) . . ?
C44A Si2 C43A 105.3(14) . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C33 O2 Yb1 126.3(17) . . ?
C33 O2 C36 106(2) . . ?
C36 O2 Yb1 126(2) . . ?
C33A O2 Yb1 121.6(11) . . ?
C33A O2 C36A 109.0(12) . . ?
C36A O2 Yb1 121.1(11) . . ?
O2 C33 H33A 111.2 . . ?
O2 C33 H33B 111.2 . . ?
O2 C33 C34 103(2) . . ?
H33A C33 H33B 109.1 . . ?
C34 C33 H33A 111.2 . . ?
C34 C33 H33B 111.2 . . ?
C33 C34 H34A 111.0 . . ?
C33 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C35 C34 C33 104(2) . . ?
C35 C34 H34A 111.0 . . ?
C35 C34 H34B 111.0 . . ?
C34 C35 H35A 110.3 . . ?
C34 C35 H35B 110.3 . . ?
C34 C35 C36 107(2) . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
O2 C36 C35 101(2) . . ?
O2 C36 H36A 111.5 . . ?
O2 C36 H36B 111.5 . . ?
C35 C36 H36A 111.5 . . ?
C35 C36 H36B 111.5 . . ?
H36A C36 H36B 109.4 . . ?
C1 N1 C8 112.1(8) . . ?
C1 N1 C9 124.8(8) . . ?
C8 N1 C9 123.0(8) . . ?
C17 N3 Yb1 134.9(11) . . ?
C16 N3 Yb1 109.7(6) . . ?
C16 N3 C17 114.7(12) . . ?
C16 N3 C17A 118.1(13) . . ?
C17A N3 Yb1 132.1(12) . . ?
C18 C17 N3 118.2(13) . . ?
C18 C17 C22 121.6(14) . . ?
C22 C17 N3 120.3(14) . . ?
C17 C18 C19 117.9(15) . . ?
C17 C18 C23 123.7(15) . . ?
C19 C18 C23 118.3(16) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(18) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(17) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 118.6 . . ?
C20 C21 C22 122.8(17) . . ?
C22 C21 H21 118.6 . . ?
C17 C22 C21 117.3(16) . . ?
C17 C22 C26 122.0(14) . . ?
C21 C22 C26 120.8(15) . . ?
C18 C23 H23 107.3 . . ?
C18 C23 C24 113.4(17) . . ?
C18 C23 C25 110.6(15) . . ?
C24 C23 H23 107.3 . . ?
C24 C23 C25 110.5(18) . . ?
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 107.7 . . ?
C22 C26 C28 110.1(15) . . ?
C27 C26 C22 115.4(17) . . ?
C27 C26 H26 107.7 . . ?
C27 C26 C28 107.9(17) . . ?
C28 C26 H26 107.7 . . ?
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 . . ?
N1 C1 Yb1 143.7(6) . . ?
N1 C1 C2 104.6(8) . . ?
C2 C1 Yb1 111.7(6) . . ?
C1 C2 C3 109.8(8) . . ?
C16 C2 C1 122.7(8) . . ?
C16 C2 C3 127.3(9) . . ?
C4 C3 C2 136.1(10) . . ?
C4 C3 C8 118.2(10) . . ?
C8 C3 C2 105.7(8) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(11) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(11) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.3(11) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 122.0 . . ?
C6 C7 C8 116.0(11) . . ?
C8 C7 H7 122.0 . . ?
N1 C8 C3 107.7(8) . . ?
N1 C8 C7 129.2(9) . . ?
C3 C8 C7 123.0(10) . . ?
N1 C9 H9AA 109.1 . . ?
N1 C9 H9AB 109.1 . . ?
N1 C9 H9BC 110.1 . . ?
N1 C9 H9BD 110.1 . . ?
N1 C9 C10 112.7(10) . . ?
N1 C9 C10A 107.9(15) . . ?
H9AA C9 H9AB 107.8 . . ?
H9BC C9 H9BD 108.4 . . ?
C10 C9 H9AA 109.1 . . ?
C10 C9 H9AB 109.1 . . ?
C10A C9 H9BC 110.1 . . ?
C10A C9 H9BD 110.1 . . ?
C11 N2 C10 113.7(16) . . ?
C11 N2 C15 111.8(15) . . ?
C15 N2 C10 114.1(15) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
N2 C10 C9 110.0(14) . . ?
N2 C10 H10A 109.7 . . ?
N2 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 H11A 108.4 . . ?
N2 C11 H11B 108.4 . . ?
N2 C11 C12 115.4(18) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.4(19) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 C12 109.2(17) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C13 C14 C15 111.6(18) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
N2 C15 C14 112.7(18) . . ?
N2 C15 H15A 109.0 . . ?
N2 C15 H15B 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N3 C16 C2 125.0(9) . . ?
N3 C16 H16 117.5 . . ?
C2 C16 H16 117.5 . . ?
Yb1 C37 H37A 102.1 . . ?
Yb1 C37 H37B 102.1 . . ?
Si1 C37 Yb1 139.7(6) . . ?
Si1 C37 H37A 102.1 . . ?
Si1 C37 H37B 102.1 . . ?
H37A C37 H37B 104.8 . . ?
Yb1 C41 H41A 105.5 . . ?
Yb1 C41 H41B 105.5 . . ?
Si2 C41 Yb1 127.2(5) . . ?
Si2 C41 H41A 105.5 . . ?
Si2 C41 H41B 105.5 . . ?
H41A C41 H41B 106.1 . . ?
C29 O1 Yb1 117(2) . . ?
C32 O1 Yb1 132(2) . . ?
C32 O1 C29 101.9(17) . . ?
O1 C29 H29A 110.5 . . ?
O1 C29 H29B 110.5 . . ?
O1 C29 C30 106.4(19) . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
C29 C30 H30A 111.4 . . ?
C29 C30 H30B 111.4 . . ?
C29 C30 C31 102(2) . . ?
H30A C30 H30B 109.2 . . ?
C31 C30 H30A 111.4 . . ?
C31 C30 H30B 111.4 . . ?
C30 C31 H31A 110.3 . . ?
C30 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 C30 107(2) . . ?
C32 C31 H31A 110.3 . . ?
C32 C31 H31B 110.3 . . ?
O1 C32 H32A 109.7 . . ?
O1 C32 H32B 109.7 . . ?
C31 C32 O1 110(2) . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C29A O1A Yb1 122.3(10) . . ?
C32A O1A Yb1 132.2(11) . . ?
C32A O1A C29A 105.2(11) . . ?
O1A C29A H29C 109.7 . . ?
O1A C29A H29D 109.7 . . ?
O1A C29A C30A 109.7(13) . . ?
H29C C29A H29D 108.2 . . ?
C30A C29A H29C 109.7 . . ?
C30A C29A H29D 109.7 . . ?
C29A C30A H30C 110.8 . . ?
C29A C30A H30D 110.8 . . ?
C29A C30A C31A 104.6(14) . . ?
H30C C30A H30D 108.9 . . ?
C31A C30A H30C 110.8 . . ?
C31A C30A H30D 110.8 . . ?
C30A C31A H31C 110.5 . . ?
C30A C31A H31D 110.5 . . ?
H31C C31A H31D 108.7 . . ?
C32A C31A C30A 106.2(15) . . ?
C32A C31A H31C 110.5 . . ?
C32A C31A H31D 110.5 . . ?
O1A C32A H32C 109.5 . . ?
O1A C32A H32D 109.5 . . ?
C31A C32A O1A 110.6(15) . . ?
C31A C32A H32C 109.5 . . ?
C31A C32A H32D 109.5 . . ?
H32C C32A H32D 108.1 . . ?
C11A N2A C10A 112(3) . . ?
C11A N2A C15A 102(2) . . ?
C15A N2A C10A 110(2) . . ?
C9 C10A H10C 108.8 . . ?
C9 C10A H10D 108.8 . . ?
N2A C10A C9 114(2) . . ?
N2A C10A H10C 108.8 . . ?
N2A C10A H10D 108.8 . . ?
H10C C10A H10D 107.7 . . ?
N2A C11A H11C 108.2 . . ?
N2A C11A H11D 108.2 . . ?
N2A C11A C12A 116(3) . . ?
H11C C11A H11D 107.4 . . ?
C12A C11A H11C 108.2 . . ?
C12A C11A H11D 108.2 . . ?
C11A C12A H12C 107.9 . . ?
C11A C12A H12D 107.9 . . ?
H12C C12A H12D 107.2 . . ?
C13A C12A C11A 118(3) . . ?
C13A C12A H12C 107.9 . . ?
C13A C12A H12D 107.9 . . ?
C12A C13A H13C 108.1 . . ?
C12A C13A H13D 108.1 . . ?
H13C C13A H13D 107.3 . . ?
C14A C13A C12A 117(2) . . ?
C14A C13A H13C 108.1 . . ?
C14A C13A H13D 108.1 . . ?
C13A C14A H14C 109.5 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A C15A 111(3) . . ?
H14C C14A H14D 108.1 . . ?
C15A C14A H14C 109.5 . . ?
C15A C14A H14D 109.5 . . ?
N2A C15A C14A 108(3) . . ?
N2A C15A H15C 110.1 . . ?
N2A C15A H15D 110.1 . . ?
C14A C15A H15C 110.1 . . ?
C14A C15A H15D 110.1 . . ?
H15C C15A H15D 108.4 . . ?
C18A C17A N3 119.0(14) . . ?
C18A C17A C22A 122.8(15) . . ?
C22A C17A N3 118.1(15) . . ?
C17A C18A C19A 116.6(16) . . ?
C17A C18A C23A 123.8(16) . . ?
C19A C18A C23A 119.6(17) . . ?
C18A C19A H19A 119.7 . . ?
C20A C19A C18A 120.6(19) . . ?
C20A C19A H19A 119.7 . . ?
C19A C20A H20A 119.6 . . ?
C21A C20A C19A 120.8(18) . . ?
C21A C20A H20A 119.6 . . ?
C20A C21A H21A 119.0 . . ?
C20A C21A C22A 122.0(19) . . ?
C22A C21A H21A 119.0 . . ?
C17A C22A C26A 121.6(16) . . ?
C21A C22A C17A 117.1(17) . . ?
C21A C22A C26A 121.2(16) . . ?
C18A C23A H23A 106.5 . . ?
C18A C23A C24A 113.6(18) . . ?
C18A C23A C25A 111.8(17) . . ?
C24A C23A H23A 106.5 . . ?
C24A C23A C25A 111(2) . . ?
C25A C23A H23A 106.5 . . ?
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 107.1 . . ?
C22A C26A C28A 111.1(17) . . ?
C27A C26A C22A 115.8(19) . . ?
C27A C26A H26A 107.1 . . ?
C27A C26A C28A 108.4(19) . . ?
C28A C26A H26A 107.1 . . ?
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 . . ?
O2 C33A H33C 110.4 . . ?
O2 C33A H33D 110.4 . . ?
O2 C33A C34A 106.9(17) . . ?
H33C C33A H33D 108.6 . . ?
C34A C33A H33C 110.4 . . ?
C34A C33A H33D 110.4 . . ?
C33A C34A H34C 110.7 . . ?
C33A C34A H34D 110.7 . . ?
H34C C34A H34D 108.8 . . ?
C35A C34A C33A 105.1(14) . . ?
C35A C34A H34C 110.7 . . ?
C35A C34A H34D 110.7 . . ?
C34A C35A H35C 110.4 . . ?
C34A C35A H35D 110.4 . . ?
C34A C35A C36A 106.9(16) . . ?
H35C C35A H35D 108.6 . . ?
C36A C35A H35C 110.4 . . ?
C36A C35A H35D 110.4 . . ?
O2 C36A C35A 104.5(14) . . ?
O2 C36A H36C 110.8 . . ?
O2 C36A H36D 110.8 . . ?
C35A C36A H36C 110.8 . . ?
C35A C36A H36D 110.8 . . ?
H36C C36A H36D 108.9 . . ?
Si1 C38A H38D 109.5 . . ?
Si1 C38A H38E 109.5 . . ?
Si1 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
Si1 C39A H39D 109.5 . . ?
Si1 C39A H39E 109.5 . . ?
Si1 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
Si1 C40A H40D 109.5 . . ?
Si1 C40A H40E 109.5 . . ?
Si1 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
Si2 C42A H42D 109.5 . . ?
Si2 C42A H42E 109.5 . . ?
Si2 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
Si2 C43A H43D 109.4 . . ?
Si2 C43A H43E 109.5 . . ?
Si2 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
Si2 C44A H44D 109.5 . . ?
Si2 C44A H44E 109.5 . . ?
Si2 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 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 O2 C33 C34 121(3) . . . . ?
Yb1 O2 C36 C35 -120(3) . . . . ?
Yb1 O2 C33A C34A 171.4(17) . . . . ?
Yb1 O2 C36A C35A -177.6(17) . . . . ?
Yb1 N3 C17 C18 -85(2) . . . . ?
Yb1 N3 C17 C22 95.3(19) . . . . ?
Yb1 N3 C16 C2 -3.1(13) . . . . ?
Yb1 N3 C17A C18A -83(2) . . . . ?
Yb1 N3 C17A C22A 92(2) . . . . ?
Yb1 C1 C2 C3 -176.8(6) . . . . ?
Yb1 C1 C2 C16 -2.0(12) . . . . ?
Yb1 O1 C29 C30 173(2) . . . . ?
Yb1 O1 C32 C31 170(3) . . . . ?
Yb1 O1A C29A C30A 177.7(16) . . . . ?
Yb1 O1A C32A C31A -169.1(16) . . . . ?
C38 Si1 C37 Yb1 -177(3) . . . . ?
C39 Si1 C37 Yb1 -53(4) . . . . ?
C40 Si1 C37 Yb1 65(3) . . . . ?
C42 Si2 C41 Yb1 -51.7(17) . . . . ?
C43 Si2 C41 Yb1 66.3(17) . . . . ?
C44 Si2 C41 Yb1 -173.0(18) . . . . ?
O2 C33 C34 C35 25(5) . . . . ?
O2 C33A C34A C35A -7(3) . . . . ?
C33 O2 C36 C35 43(6) . . . . ?
C33 C34 C35 C36 1(5) . . . . ?
C34 C35 C36 O2 -26(6) . . . . ?
C36 O2 C33 C34 -43(6) . . . . ?
N1 C1 C2 C3 1.5(11) . . . . ?
N1 C1 C2 C16 176.3(9) . . . . ?
N1 C9 C10 N2 -163.2(16) . . . . ?
N1 C9 C10A N2A -172(3) . . . . ?
N3 C17 C18 C19 -179.2(16) . . . . ?
N3 C17 C18 C23 -3(3) . . . . ?
N3 C17 C22 C21 -179.8(17) . . . . ?
N3 C17 C22 C26 1(3) . . . . ?
N3 C17A C18A C19A 175.1(18) . . . . ?
N3 C17A C18A C23A -6(3) . . . . ?
N3 C17A C22A C21A -176.1(18) . . . . ?
N3 C17A C22A C26A 6(3) . . . . ?
C17 N3 C16 C2 -175.2(12) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C17 C18 C23 C24 138(2) . . . . ?
C17 C18 C23 C25 -97(2) . . . . ?
C17 C22 C26 C27 -142(2) . . . . ?
C17 C22 C26 C28 96(2) . . . . ?
C18 C17 C22 C21 1(3) . . . . ?
C18 C17 C22 C26 -178.2(17) . . . . ?
C18 C19 C20 C21 0.9(15) . . . . ?
C19 C18 C23 C24 -45(2) . . . . ?
C19 C18 C23 C25 80(2) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 C17 -1(3) . . . . ?
C20 C21 C22 C26 178.0(15) . . . . ?
C21 C22 C26 C27 39(2) . . . . ?
C21 C22 C26 C28 -83.1(19) . . . . ?
C22 C17 C18 C19 0(3) . . . . ?
C22 C17 C18 C23 176.6(17) . . . . ?
C23 C18 C19 C20 -177.8(12) . . . . ?
C1 N1 C8 C3 1.8(11) . . . . ?
C1 N1 C8 C7 -177.6(10) . . . . ?
C1 N1 C9 C10 -105.0(19) . . . . ?
C1 N1 C9 C10A -103(4) . . . . ?
C1 C2 C3 C4 178.8(13) . . . . ?
C1 C2 C3 C8 -0.5(11) . . . . ?
C1 C2 C16 N3 3.8(16) . . . . ?
C2 C3 C4 C5 -178.8(13) . . . . ?
C2 C3 C8 N1 -0.7(11) . . . . ?
C2 C3 C8 C7 178.7(9) . . . . ?
C3 C2 C16 N3 177.7(10) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C3 C8 N1 179.9(10) . . . . ?
C4 C3 C8 C7 -0.7(16) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
C5 C6 C7 C8 0.5(19) . . . . ?
C6 C7 C8 N1 179.6(10) . . . . ?
C6 C7 C8 C3 0.3(16) . . . . ?
C8 N1 C1 Yb1 175.3(8) . . . . ?
C8 N1 C1 C2 -2.0(10) . . . . ?
C8 N1 C9 C10 78(2) . . . . ?
C8 N1 C9 C10A 80(4) . . . . ?
C8 C3 C4 C5 0.4(18) . . . . ?
C9 N1 C1 Yb1 -1.7(16) . . . . ?
C9 N1 C1 C2 -179.0(8) . . . . ?
C9 N1 C8 C3 178.8(9) . . . . ?
C9 N1 C8 C7 -0.5(16) . . . . ?
N2 C11 C12 C13 49(3) . . . . ?
C10 N2 C11 C12 -179.6(19) . . . . ?
C10 N2 C15 C14 -178(2) . . . . ?
C11 N2 C10 C9 -68(3) . . . . ?
C11 N2 C15 C14 52(3) . . . . ?
C11 C12 C13 C14 -50(3) . . . . ?
C12 C13 C14 C15 53(3) . . . . ?
C13 C14 C15 N2 -56(3) . . . . ?
C15 N2 C10 C9 162(2) . . . . ?
C15 N2 C11 C12 -49(3) . . . . ?
C16 N3 C17 C18 84(2) . . . . ?
C16 N3 C17 C22 -95.3(19) . . . . ?
C16 N3 C17A C18A 93(2) . . . . ?
C16 N3 C17A C22A -91(2) . . . . ?
C16 C2 C3 C4 4(2) . . . . ?
C16 C2 C3 C8 -175.0(10) . . . . ?
O1 C29 C30 C31 32(4) . . . . ?
C29 O1 C32 C31 25(4) . . . . ?
C29 C30 C31 C32 -16(5) . . . . ?
C30 C31 C32 O1 -6(6) . . . . ?
C32 O1 C29 C30 -36(4) . . . . ?
O1A C29A C30A C31A -3(3) . . . . ?
C29A O1A C32A C31A 18(3) . . . . ?
C29A C30A C31A C32A 14(3) . . . . ?
C30A C31A C32A O1A -20(3) . . . . ?
C32A O1A C29A C30A -8(3) . . . . ?
N2A C11A C12A C13A 32(8) . . . . ?
C10A N2A C11A C12A -176(4) . . . . ?
C10A N2A C15A C14A -168(4) . . . . ?
C11A N2A C10A C9 -77(6) . . . . ?
C11A N2A C15A C14A 73(4) . . . . ?
C11A C12A C13A C14A -17(8) . . . . ?
C12A C13A C14A C15A 31(7) . . . . ?
C13A C14A C15A N2A -62(5) . . . . ?
C15A N2A C10A C9 170(5) . . . . ?
C15A N2A C11A C12A -59(5) . . . . ?
C17A N3 C16 C2 179.8(12) . . . . ?
C17A C18A C19A C20A 1(2) . . . . ?
C17A C18A C23A C24A 132(3) . . . . ?
C17A C18A C23A C25A -101(3) . . . . ?
C17A C22A C26A C27A -154(2) . . . . ?
C17A C22A C26A C28A 82(2) . . . . ?
C18A C17A C22A C21A -1(3) . . . . ?
C18A C17A C22A C26A -178.4(19) . . . . ?
C18A C19A C20A C21A -0.4(16) . . . . ?
C19A C18A C23A C24A -49(3) . . . . ?
C19A C18A C23A C25A 78(2) . . . . ?
C19A C20A C21A C22A -1(2) . . . . ?
C20A C21A C22A C17A 1(3) . . . . ?
C20A C21A C22A C26A 178.7(15) . . . . ?
C21A C22A C26A C27A 29(3) . . . . ?
C21A C22A C26A C28A -95(2) . . . . ?
C22A C17A C18A C19A 0(3) . . . . ?
C22A C17A C18A C23A 178.9(18) . . . . ?
C23A C18A C19A C20A -178.3(13) . . . . ?
C33A O2 C36A C35A -29(4) . . . . ?
C33A C34A C35A C36A -10(3) . . . . ?
C34A C35A C36A O2 23(3) . . . . ?
C36A O2 C33A C34A 23(4) . . . . ?
C38A Si1 C37 Yb1 165.4(13) . . . . ?
C39A Si1 C37 Yb1 -77.2(16) . . . . ?
C40A Si1 C37 Yb1 47.0(14) . . . . ?
C42A Si2 C41 Yb1 -70.6(18) . . . . ?
C43A Si2 C41 Yb1 47.9(18) . . . . ?
C44A Si2 C41 Yb1 168.5(18) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9754(6)
2 0.0246(6)

# start Validation Reply Form
_vrf_PLAT910_1b                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note
RESPONSE: The missing FCF reflections below theta(min) were caused
by the high beamstop theta(min) limit set.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1e
_database_code_depnum_ccdc_archive 'CCDC 2278700'
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             2023-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H74 Dy N3 O2 Si2'
_chemical_formula_sum            'C44 H74 Dy N3 O2 Si2'
_chemical_formula_weight         895.74
_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                   12.958(3)
_cell_length_b                   40.101(8)
_cell_length_c                   10.503(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.45(3)
_cell_angle_gamma                90
_cell_volume                     5007(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.540
_cell_measurement_theta_min      2.946
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1055 before and 0.0681 after correction.
The Ratio of minimum to maximum transmission is 0.6113.
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    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_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          0.21
_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  0.0558
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            188539
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.932
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_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 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10136
_reflns_number_total             11492
_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       'Bruker D8 Venture diffractometer'
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.210
_refine_diff_density_min         -5.050
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         11492
_refine_ls_number_restraints     1160
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.1031
_refine_ls_restrained_S_all      1.245
_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)+65.1043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2149
_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 planarity
 C22, C20, C19, C17, C21, C18, C26, C23, N3
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
N2 \\sim C43A \\sim C25A \\sim C10 \\sim C17A \\sim C11 \\sim C33A \\sim C12
\\sim C12A \\sim C13 \\sim C21A \\sim C14 \\sim C29A \\sim C15 \\sim C38A \\sim
C17 \\sim C10A \\sim C18 \\sim C14A \\sim C19 \\sim C19A \\sim C20 \\sim C23A
\\sim C21 \\sim C27A \\sim C22 \\sim C31A \\sim C23 \\sim C35A \\sim C24 \\sim
C40A \\sim C25 \\sim N2A \\sim C26 \\sim C11A \\sim C27 \\sim C13A \\sim C28
\\sim C15A \\sim C29 \\sim C18A \\sim C30 \\sim C20A \\sim C31 \\sim C22A \\sim
C32 \\sim C24A \\sim C33 \\sim C26A \\sim C34 \\sim C28A \\sim C35 \\sim C30A
\\sim C36 \\sim C32A \\sim C38 \\sim C34A \\sim C39 \\sim C36A \\sim C40 \\sim
C39A \\sim C42 \\sim C42A \\sim C43 \\sim C44A \\sim C44: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O1) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C30A) \\sim Ueq,
Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(Si1) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C39A) \\sim Ueq,
Uanis(C40A) \\sim Ueq, Uanis(Si2) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq,
Uanis(C44A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Same fragment restrains
{Si1, C38A, C39A, C40A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Si1, C38, C39, C40}
{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}
{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}
{Si2, C42A, C43A, C44A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Si2, C42, C43, C44}
{O1, C29A, C30A, C31A, C32A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1, C29, C30, C31, C32}
{O2, C33A, C34A, C35A, C36A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O2, C33, C34, C35, C36}
5. Others
 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(1)
 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(1)
 Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=
 Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=1-FVAR(2)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=FVAR(2)
 Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=
 Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=1-FVAR(3)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=FVAR(3)
 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(4)
 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(4)
 Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(5)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(5)
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(6)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(6)
 Fixed Z: C12A(0.75546)
6.a Riding coordinates:
 C40(H40A,H40B,H40C)
6.b Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C23A(H23A), C26A(H26A)
6.c Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), 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), C41(H41A,H41B), C10A(H10C,
 H10D), C11A(H11C,H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,H14D),
 C15A(H15C,H15D), C29A(H29C,H29D), C30A(H30C,H30D), C31A(H31C,H31D), C32A(H32C,
 H32D), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,H35D), C36A(H36C,H36D)
6.d Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C4(H4), C5(H5), C6(H6), C7(H7), C16(H16),
 C19A(H19A), C20A(H20A), C21A(H21A)
6.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F),
 C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C38A(H38D,H38E,H38F), C39A(H39D,
 H39E,H39F), C40A(H40D,H40E,H40F), C42A(H42D,H42E,H42F), C43A(H43D,H43E,H43F),
 C44A(H44D,H44E,H44F)
;
_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 0.37572(4) 0.61033(2) 0.65848(5) 0.04324(14) Uani 1 1 d . . . . .
Si1 Si 0.6837(3) 0.60917(11) 0.9597(4) 0.0707(10) Uani 1 1 d D U . . .
C38 C 0.651(4) 0.5908(16) 1.104(4) 0.096(11) Uani 0.37(5) 1 d D U P A 1
H38A H 0.672436 0.606152 1.179848 0.143 Uiso 0.37(5) 1 calc R U P A 1
H38B H 0.691551 0.570269 1.134092 0.143 Uiso 0.37(5) 1 calc R U P A 1
H38C H 0.571523 0.586419 1.070667 0.143 Uiso 0.37(5) 1 calc R U P A 1
C39 C 0.730(5) 0.5729(11) 0.878(6) 0.094(11) Uani 0.37(5) 1 d D U P A 1
H39A H 0.674212 0.555634 0.853464 0.141 Uiso 0.37(5) 1 calc R U P A 1
H39B H 0.800371 0.564260 0.943755 0.141 Uiso 0.37(5) 1 calc R U P A 1
H39C H 0.739396 0.580436 0.796768 0.141 Uiso 0.37(5) 1 calc R U P A 1
C40 C 0.814(3) 0.6360(13) 1.045(6) 0.083(11) Uani 0.37(5) 1 d D U P A 1
H40A H 0.856579 0.627729 1.137148 0.124 Uiso 0.37(5) 1 d R U P A 1
H40B H 0.860919 0.636969 0.994339 0.124 Uiso 0.37(5) 1 d R U P A 1
H40C H 0.786599 0.658009 1.051399 0.124 Uiso 0.37(5) 1 d R U P A 1
Si2 Si 0.4980(3) 0.57363(9) 0.4204(4) 0.0600(8) Uani 1 1 d D U . . .
C42 C 0.401(3) 0.5997(9) 0.274(3) 0.075(7) Uani 0.58(6) 1 d D U P B 1
H42A H 0.329904 0.588695 0.232018 0.112 Uiso 0.58(6) 1 calc R U P B 1
H42B H 0.433188 0.602689 0.206848 0.112 Uiso 0.58(6) 1 calc R U P B 1
H42C H 0.391356 0.620999 0.309394 0.112 Uiso 0.58(6) 1 calc R U P B 1
C43 C 0.629(2) 0.5988(9) 0.495(4) 0.087(8) Uani 0.58(6) 1 d D U P B 1
H43A H 0.637641 0.607551 0.583133 0.130 Uiso 0.58(6) 1 calc R U P B 1
H43B H 0.625635 0.616847 0.432898 0.130 Uiso 0.58(6) 1 calc R U P B 1
H43C H 0.692915 0.584900 0.505942 0.130 Uiso 0.58(6) 1 calc R U P B 1
C44 C 0.529(4) 0.5347(6) 0.341(4) 0.095(9) Uani 0.58(6) 1 d D U P B 1
H44A H 0.593128 0.523513 0.408217 0.142 Uiso 0.58(6) 1 calc R U P B 1
H44B H 0.544868 0.540603 0.261897 0.142 Uiso 0.58(6) 1 calc R U P B 1
H44C H 0.465085 0.520091 0.312116 0.142 Uiso 0.58(6) 1 calc R U P B 1
O1 O 0.3250(7) 0.5655(2) 0.7813(9) 0.065(2) Uani 1 1 d D U . . .
C29 C 0.4109(19) 0.5445(7) 0.872(3) 0.089(5) Uani 0.605(19) 1 d D U P C 1
H29A H 0.468983 0.557691 0.940996 0.107 Uiso 0.605(19) 1 calc R U P C 1
H29B H 0.444902 0.531830 0.819801 0.107 Uiso 0.605(19) 1 calc R U P C 1
C30 C 0.361(2) 0.5225(7) 0.937(3) 0.091(4) Uani 0.605(19) 1 d D U P C 1
H30A H 0.362072 0.499840 0.905056 0.109 Uiso 0.605(19) 1 calc R U P C 1
H30B H 0.403302 0.522937 1.036978 0.109 Uiso 0.605(19) 1 calc R U P C 1
C31 C 0.255(2) 0.5322(7) 0.906(3) 0.089(4) Uani 0.605(19) 1 d D U P C 1
H31A H 0.251031 0.548046 0.973617 0.107 Uiso 0.605(19) 1 calc R U P C 1
H31B H 0.207006 0.513299 0.901432 0.107 Uiso 0.605(19) 1 calc R U P C 1
C32 C 0.2208(19) 0.5491(8) 0.759(3) 0.093(4) Uani 0.605(19) 1 d D U P C 1
H32A H 0.201274 0.532650 0.684772 0.112 Uiso 0.605(19) 1 calc R U P C 1
H32B H 0.159405 0.564744 0.738636 0.112 Uiso 0.605(19) 1 calc R U P C 1
O2 O 0.3014(8) 0.6436(2) 0.8023(9) 0.068(2) Uani 1 1 d D U . . .
C33 C 0.313(3) 0.6377(5) 0.941(2) 0.087(5) Uani 0.633(18) 1 d D U P D 1
H33A H 0.262023 0.619950 0.942488 0.105 Uiso 0.633(18) 1 calc R U P D 1
H33B H 0.388938 0.630810 0.998125 0.105 Uiso 0.633(18) 1 calc R U P D 1
C34 C 0.286(3) 0.6675(6) 0.996(2) 0.092(4) Uani 0.633(18) 1 d D U P D 1
H34A H 0.354182 0.677793 1.062641 0.110 Uiso 0.633(18) 1 calc R U P D 1
H34B H 0.236100 0.662776 1.042285 0.110 Uiso 0.633(18) 1 calc R U P D 1
C35 C 0.232(2) 0.6891(6) 0.877(2) 0.088(4) Uani 0.633(18) 1 d D U P D 1
H35A H 0.150873 0.687994 0.846397 0.105 Uiso 0.633(18) 1 calc R U P D 1
H35B H 0.255671 0.711979 0.900468 0.105 Uiso 0.633(18) 1 calc R U P D 1
C36 C 0.264(3) 0.6776(4) 0.767(2) 0.081(4) Uani 0.633(18) 1 d D U P D 1
H36A H 0.200796 0.678545 0.677938 0.097 Uiso 0.633(18) 1 calc R U P D 1
H36B H 0.324565 0.691232 0.762642 0.097 Uiso 0.633(18) 1 calc R U P D 1
N1 N 0.3841(7) 0.68437(19) 0.4530(8) 0.0416(18) Uani 1 1 d . . . . .
N3 N 0.1620(6) 0.6106(2) 0.4900(10) 0.049(2) Uani 1 1 d D . . . .
C17 C 0.071(2) 0.5879(7) 0.474(3) 0.064(3) Uani 0.43(3) 1 d D U P E 1
C18 C 0.058(2) 0.5594(7) 0.392(3) 0.071(3) Uani 0.43(3) 1 d D U P E 1
C19 C -0.027(2) 0.5371(7) 0.391(3) 0.075(4) Uani 0.43(3) 1 d D U P E 1
H19 H -0.040334 0.517768 0.337599 0.090 Uiso 0.43(3) 1 calc R U P E 1
C20 C -0.090(2) 0.5437(8) 0.467(4) 0.073(4) Uani 0.43(3) 1 d D U P E 1
H20 H -0.144460 0.528298 0.465648 0.087 Uiso 0.43(3) 1 calc R U P E 1
C21 C -0.077(2) 0.5714(8) 0.542(4) 0.071(4) Uani 0.43(3) 1 d D U P E 1
H21 H -0.124287 0.575545 0.588017 0.085 Uiso 0.43(3) 1 calc R U P E 1
C22 C 0.0082(18) 0.5944(6) 0.552(3) 0.067(3) Uani 0.43(3) 1 d D U P E 1
C23 C 0.126(3) 0.5545(8) 0.307(3) 0.077(4) Uani 0.43(3) 1 d D U P E 1
H23 H 0.198388 0.565368 0.358595 0.093 Uiso 0.43(3) 1 calc R U P E 1
C24 C 0.072(4) 0.5745(10) 0.162(4) 0.091(7) Uani 0.43(3) 1 d D U P E 1
H24A H -0.002797 0.566332 0.109582 0.136 Uiso 0.43(3) 1 calc R U P E 1
H24B H 0.117359 0.571235 0.109985 0.136 Uiso 0.43(3) 1 calc R U P E 1
H24C H 0.068575 0.597838 0.180439 0.136 Uiso 0.43(3) 1 calc R U P E 1
C25 C 0.155(3) 0.5180(9) 0.283(5) 0.093(7) Uani 0.43(3) 1 d D U P E 1
H25A H 0.188896 0.506778 0.370917 0.139 Uiso 0.43(3) 1 calc R U P E 1
H25B H 0.207090 0.518093 0.238471 0.139 Uiso 0.43(3) 1 calc R U P E 1
H25C H 0.087793 0.506464 0.225455 0.139 Uiso 0.43(3) 1 calc R U P E 1
C26 C 0.025(3) 0.6251(7) 0.641(3) 0.072(4) Uani 0.43(3) 1 d D U P E 1
H26 H 0.104405 0.631188 0.669449 0.087 Uiso 0.43(3) 1 calc R U P E 1
C27 C 0.009(3) 0.6202(10) 0.778(4) 0.087(7) Uani 0.43(3) 1 d D U P E 1
H27A H -0.058742 0.631250 0.771360 0.131 Uiso 0.43(3) 1 calc R U P E 1
H27B H 0.072059 0.629601 0.853498 0.131 Uiso 0.43(3) 1 calc R U P E 1
H27C H 0.003648 0.596871 0.794101 0.131 Uiso 0.43(3) 1 calc R U P E 1
C28 C -0.042(3) 0.6550(8) 0.559(4) 0.083(7) Uani 0.43(3) 1 d D U P E 1
H28A H -0.022843 0.659100 0.480943 0.125 Uiso 0.43(3) 1 calc R U P E 1
H28B H -0.024312 0.674390 0.617581 0.125 Uiso 0.43(3) 1 calc R U P E 1
H28C H -0.121048 0.650383 0.526622 0.125 Uiso 0.43(3) 1 calc R U P E 1
C1 C 0.3347(8) 0.6580(2) 0.4924(10) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.2217(8) 0.6592(3) 0.4003(10) 0.045(2) Uani 1 1 d . . . . .
C3 C 0.2028(9) 0.6862(3) 0.3042(12) 0.051(3) Uani 1 1 d . . . . .
C4 C 0.1114(11) 0.6988(3) 0.1897(14) 0.074(4) Uani 1 1 d . . . . .
H4 H 0.039923 0.689638 0.163141 0.089 Uiso 1 1 calc R U . . .
C5 C 0.1314(14) 0.7259(4) 0.1158(16) 0.088(5) Uani 1 1 d . . . . .
H5 H 0.072852 0.734069 0.037470 0.106 Uiso 1 1 calc R U . . .
C6 C 0.2355(13) 0.7400(3) 0.1582(14) 0.077(4) Uani 1 1 d . . . . .
H6 H 0.244247 0.758560 0.110188 0.092 Uiso 1 1 calc R U . . .
C7 C 0.3274(12) 0.7284(3) 0.2673(12) 0.060(3) Uani 1 1 d . . . . .
H7 H 0.398262 0.737858 0.291587 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3093(9) 0.7015(2) 0.3407(10) 0.046(2) Uani 1 1 d . . . . .
C9 C 0.5032(9) 0.6934(3) 0.5190(12) 0.051(2) Uani 1 1 d D . . . .
H9AA H 0.531189 0.697951 0.447691 0.061 Uiso 0.815(11) 1 calc R U P F 1
H9AB H 0.545405 0.674755 0.573796 0.061 Uiso 0.815(11) 1 calc R U P F 1
H9BC H 0.527778 0.702449 0.449975 0.061 Uiso 0.185(11) 1 calc R U P F 2
H9BD H 0.547761 0.673733 0.558985 0.061 Uiso 0.185(11) 1 calc R U P F 2
N2 N 0.6369(12) 0.7364(4) 0.6566(19) 0.079(3) Uani 0.815(11) 1 d D U P F 1
C10 C 0.5229(16) 0.7239(5) 0.612(2) 0.071(4) Uani 0.815(11) 1 d D U P F 1
H10A H 0.470552 0.741369 0.562334 0.086 Uiso 0.815(11) 1 calc R U P F 1
H10B H 0.508315 0.718124 0.693155 0.086 Uiso 0.815(11) 1 calc R U P F 1
C11 C 0.7191(16) 0.7164(5) 0.747(2) 0.092(3) Uani 0.815(11) 1 d D U P F 1
H11A H 0.711579 0.694022 0.709122 0.110 Uiso 0.815(11) 1 calc R U P F 1
H11B H 0.711202 0.715326 0.834509 0.110 Uiso 0.815(11) 1 calc R U P F 1
C12 C 0.8421(17) 0.7313(5) 0.771(2) 0.099(4) Uani 0.815(11) 1 d D U P F 1
H12A H 0.900205 0.716969 0.833743 0.119 Uiso 0.815(11) 1 calc R U P F 1
H12B H 0.850585 0.731797 0.682903 0.119 Uiso 0.815(11) 1 calc R U P F 1
C13 C 0.8551(17) 0.7642(5) 0.827(2) 0.100(4) Uani 0.815(11) 1 d D U P F 1
H13A H 0.927167 0.773486 0.836848 0.119 Uiso 0.815(11) 1 calc R U P F 1
H13B H 0.851248 0.763953 0.917035 0.119 Uiso 0.815(11) 1 calc R U P F 1
C14 C 0.7638(17) 0.7840(5) 0.730(2) 0.100(4) Uani 0.815(11) 1 d D U P F 1
H14A H 0.774328 0.785651 0.643410 0.120 Uiso 0.815(11) 1 calc R U P F 1
H14B H 0.769051 0.806371 0.766809 0.120 Uiso 0.815(11) 1 calc R U P F 1
C15 C 0.6473(16) 0.7710(5) 0.697(2) 0.093(3) Uani 0.815(11) 1 d D U P F 1
H15A H 0.629897 0.773470 0.778473 0.111 Uiso 0.815(11) 1 calc R U P F 1
H15B H 0.593418 0.784135 0.622879 0.111 Uiso 0.815(11) 1 calc R U P F 1
C16 C 0.1409(8) 0.6347(3) 0.3998(11) 0.050(2) Uani 1 1 d . . . . .
H16 H 0.068746 0.636006 0.330536 0.060 Uiso 1 1 calc R U . . .
C37 C 0.5617(9) 0.6274(3) 0.8193(13) 0.063(3) Uani 1 1 d . . . . .
H37A H 0.594487 0.636184 0.757766 0.075 Uiso 1 1 calc R U . . .
H37B H 0.545716 0.646788 0.863290 0.075 Uiso 1 1 calc R U . . .
C41 C 0.4416(9) 0.5675(3) 0.5497(12) 0.055(3) Uani 1 1 d . . . . .
H41A H 0.498901 0.555504 0.624782 0.066 Uiso 1 1 calc R U . . .
H41B H 0.379081 0.552216 0.508865 0.066 Uiso 1 1 calc R U . . .
N2A N 0.619(3) 0.7395(14) 0.668(6) 0.082(3) Uani 0.185(11) 1 d D U P F 2
C10A C 0.521(6) 0.719(2) 0.632(10) 0.075(5) Uani 0.185(11) 1 d D U P F 2
H10C H 0.455957 0.733754 0.602454 0.091 Uiso 0.185(11) 1 calc R U P F 2
H10D H 0.524928 0.707722 0.715008 0.091 Uiso 0.185(11) 1 calc R U P F 2
C11A C 0.704(4) 0.7326(17) 0.629(4) 0.090(4) Uani 0.185(11) 1 d D U P F 2
H11C H 0.729096 0.753002 0.600838 0.107 Uiso 0.185(11) 1 calc R U P F 2
H11D H 0.677449 0.717590 0.549953 0.107 Uiso 0.185(11) 1 calc R U P F 2
C12A C 0.808(6) 0.7155(18) 0.755460 0.094(4) Uani 0.185(11) 1 d D U P F 2
H12C H 0.793762 0.691788 0.757122 0.112 Uiso 0.185(11) 1 calc R U P F 2
H12D H 0.876074 0.718031 0.738118 0.112 Uiso 0.185(11) 1 calc R U P F 2
C13A C 0.827(6) 0.7293(17) 0.888(3) 0.094(4) Uani 0.185(11) 1 d D U P F 2
H13C H 0.907570 0.731593 0.942012 0.113 Uiso 0.185(11) 1 calc R U P F 2
H13D H 0.796653 0.714671 0.937367 0.113 Uiso 0.185(11) 1 calc R U P F 2
C14A C 0.774(4) 0.7617(14) 0.868(7) 0.094(4) Uani 0.185(11) 1 d D U P F 2
H14C H 0.806534 0.776152 0.820351 0.113 Uiso 0.185(11) 1 calc R U P F 2
H14D H 0.789320 0.771472 0.958617 0.113 Uiso 0.185(11) 1 calc R U P F 2
C15A C 0.648(4) 0.7608(15) 0.787(6) 0.086(4) Uani 0.185(11) 1 d D U P F 2
H15C H 0.611398 0.752706 0.846022 0.103 Uiso 0.185(11) 1 calc R U P F 2
H15D H 0.620133 0.783218 0.757079 0.103 Uiso 0.185(11) 1 calc R U P F 2
C17A C 0.0704(19) 0.5870(6) 0.460(3) 0.063(3) Uani 0.57(3) 1 d D U P E 2
C18A C 0.058(2) 0.5609(6) 0.367(3) 0.070(3) Uani 0.57(3) 1 d D U P E 2
C19A C -0.032(2) 0.5382(6) 0.342(3) 0.075(4) Uani 0.57(3) 1 d D U P E 2
H19A H -0.043262 0.520746 0.279383 0.090 Uiso 0.57(3) 1 calc R U P E 2
C20A C -0.104(2) 0.5420(6) 0.410(4) 0.074(4) Uani 0.57(3) 1 d D U P E 2
H20A H -0.159946 0.526287 0.397382 0.088 Uiso 0.57(3) 1 calc R U P E 2
C21A C -0.0933(19) 0.5680(6) 0.493(3) 0.070(4) Uani 0.57(3) 1 d D U P E 2
H21A H -0.143756 0.570386 0.535296 0.084 Uiso 0.57(3) 1 calc R U P E 2
C22A C -0.0078(17) 0.5922(6) 0.519(3) 0.066(3) Uani 0.57(3) 1 d D U P E 2
C23A C 0.136(2) 0.5545(7) 0.297(3) 0.076(4) Uani 0.57(3) 1 d D U P E 2
H23A H 0.198424 0.570517 0.331977 0.091 Uiso 0.57(3) 1 calc R U P E 2
C24A C 0.069(3) 0.5608(9) 0.134(3) 0.094(7) Uani 0.57(3) 1 d D U P E 2
H24D H 0.000548 0.548110 0.100727 0.142 Uiso 0.57(3) 1 calc R U P E 2
H24E H 0.114537 0.554104 0.085214 0.142 Uiso 0.57(3) 1 calc R U P E 2
H24F H 0.051303 0.584129 0.117524 0.142 Uiso 0.57(3) 1 calc R U P E 2
C25A C 0.187(3) 0.5182(7) 0.327(4) 0.096(7) Uani 0.57(3) 1 d D U P E 2
H25D H 0.226616 0.515260 0.425289 0.145 Uiso 0.57(3) 1 calc R U P E 2
H25E H 0.236989 0.514897 0.281591 0.145 Uiso 0.57(3) 1 calc R U P E 2
H25F H 0.126492 0.502191 0.292790 0.145 Uiso 0.57(3) 1 calc R U P E 2
C26A C -0.003(2) 0.6226(6) 0.607(3) 0.072(4) Uani 0.57(3) 1 d D U P E 2
H26A H 0.074777 0.630798 0.645390 0.086 Uiso 0.57(3) 1 calc R U P E 2
C27A C -0.038(3) 0.6152(8) 0.729(3) 0.088(6) Uani 0.57(3) 1 d D U P E 2
H27D H -0.118336 0.615323 0.695525 0.132 Uiso 0.57(3) 1 calc R U P E 2
H27E H -0.007046 0.631974 0.798851 0.132 Uiso 0.57(3) 1 calc R U P E 2
H27F H -0.009625 0.593713 0.767086 0.132 Uiso 0.57(3) 1 calc R U P E 2
C28A C -0.079(3) 0.6506(7) 0.517(3) 0.085(6) Uani 0.57(3) 1 d D U P E 2
H28D H -0.045525 0.659854 0.457895 0.127 Uiso 0.57(3) 1 calc R U P E 2
H28E H -0.087139 0.667728 0.575869 0.127 Uiso 0.57(3) 1 calc R U P E 2
H28F H -0.151559 0.641573 0.460638 0.127 Uiso 0.57(3) 1 calc R U P E 2
C29A C 0.377(3) 0.5336(7) 0.806(5) 0.089(5) Uani 0.395(19) 1 d D U P C 2
H29C H 0.454721 0.535481 0.870094 0.106 Uiso 0.395(19) 1 calc R U P C 2
H29D H 0.374784 0.524372 0.719250 0.106 Uiso 0.395(19) 1 calc R U P C 2
C30A C 0.317(3) 0.5126(7) 0.861(5) 0.090(4) Uani 0.395(19) 1 d D U P C 2
H30C H 0.308556 0.490580 0.820005 0.108 Uiso 0.395(19) 1 calc R U P C 2
H30D H 0.358881 0.510311 0.960869 0.108 Uiso 0.395(19) 1 calc R U P C 2
C31A C 0.217(3) 0.5257(8) 0.835(5) 0.092(5) Uani 0.395(19) 1 d D U P C 2
H31C H 0.193871 0.521031 0.910591 0.111 Uiso 0.395(19) 1 calc R U P C 2
H31D H 0.161427 0.516699 0.750017 0.111 Uiso 0.395(19) 1 calc R U P C 2
C32A C 0.232(3) 0.5643(8) 0.821(5) 0.090(5) Uani 0.395(19) 1 d D U P C 2
H32C H 0.164792 0.574043 0.751045 0.108 Uiso 0.395(19) 1 calc R U P C 2
H32D H 0.248569 0.575652 0.909024 0.108 Uiso 0.395(19) 1 calc R U P C 2
C33A C 0.364(4) 0.6374(8) 0.948(2) 0.090(5) Uani 0.367(18) 1 d D U P D 2
H33C H 0.328094 0.619926 0.978880 0.108 Uiso 0.367(18) 1 calc R U P D 2
H33D H 0.439525 0.629994 0.963070 0.108 Uiso 0.367(18) 1 calc R U P D 2
C34A C 0.371(4) 0.6667(9) 1.026(3) 0.092(5) Uani 0.367(18) 1 d D U P D 2
H34C H 0.447303 0.670425 1.092724 0.111 Uiso 0.367(18) 1 calc R U P D 2
H34D H 0.321366 0.665352 1.074452 0.111 Uiso 0.367(18) 1 calc R U P D 2
C35A C 0.336(4) 0.6930(7) 0.923(4) 0.090(4) Uani 0.367(18) 1 d D U P D 2
H35C H 0.276914 0.706077 0.934161 0.108 Uiso 0.367(18) 1 calc R U P D 2
H35D H 0.398977 0.707739 0.937225 0.108 Uiso 0.367(18) 1 calc R U P D 2
C36A C 0.295(5) 0.6792(5) 0.785(3) 0.083(5) Uani 0.367(18) 1 d D U P D 2
H36C H 0.218218 0.686181 0.732069 0.100 Uiso 0.367(18) 1 calc R U P D 2
H36D H 0.341504 0.686571 0.737362 0.100 Uiso 0.367(18) 1 calc R U P D 2
C38A C 0.660(2) 0.6087(11) 1.124(2) 0.087(8) Uani 0.63(5) 1 d D U P A 2
H38D H 0.629805 0.629889 1.135341 0.131 Uiso 0.63(5) 1 calc R U P A 2
H38E H 0.729604 0.604706 1.200914 0.131 Uiso 0.63(5) 1 calc R U P A 2
H38F H 0.607124 0.591404 1.118845 0.131 Uiso 0.63(5) 1 calc R U P A 2
C39A C 0.722(3) 0.5659(6) 0.923(4) 0.090(8) Uani 0.63(5) 1 d D U P A 2
H39D H 0.660496 0.550941 0.911217 0.134 Uiso 0.63(5) 1 calc R U P A 2
H39E H 0.787843 0.558476 0.999723 0.134 Uiso 0.63(5) 1 calc R U P A 2
H39F H 0.735732 0.566147 0.840191 0.134 Uiso 0.63(5) 1 calc R U P A 2
C40A C 0.812(2) 0.6368(8) 0.995(4) 0.085(8) Uani 0.63(5) 1 d D U P A 2
H40D H 0.840966 0.632728 0.925255 0.128 Uiso 0.63(5) 1 calc R U P A 2
H40E H 0.868228 0.631751 1.084627 0.128 Uiso 0.63(5) 1 calc R U P A 2
H40F H 0.790087 0.659771 0.991386 0.128 Uiso 0.63(5) 1 calc R U P A 2
C42A C 0.386(3) 0.5853(14) 0.250(3) 0.072(9) Uani 0.42(6) 1 d D U P B 2
H42D H 0.316606 0.574992 0.240739 0.108 Uiso 0.42(6) 1 calc R U P B 2
H42E H 0.406953 0.577854 0.176921 0.108 Uiso 0.42(6) 1 calc R U P B 2
H42F H 0.377193 0.609092 0.245492 0.108 Uiso 0.42(6) 1 calc R U P B 2
C43A C 0.601(4) 0.6088(10) 0.463(6) 0.087(10) Uani 0.42(6) 1 d D U P B 2
H43D H 0.573614 0.627246 0.498258 0.130 Uiso 0.42(6) 1 calc R U P B 2
H43E H 0.610615 0.615498 0.380363 0.130 Uiso 0.42(6) 1 calc R U P B 2
H43F H 0.672173 0.601581 0.531418 0.130 Uiso 0.42(6) 1 calc R U P B 2
C44A C 0.574(5) 0.5360(9) 0.391(6) 0.090(10) Uani 0.42(6) 1 d D U P B 2
H44D H 0.633991 0.529806 0.476927 0.135 Uiso 0.42(6) 1 calc R U P B 2
H44E H 0.604328 0.541383 0.323809 0.135 Uiso 0.42(6) 1 calc R U P B 2
H44F H 0.522135 0.517783 0.357646 0.135 Uiso 0.42(6) 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
Dy1 O1 2.450(8) . ?
Dy1 O2 2.479(8) . ?
Dy1 N3 2.626(8) . ?
Dy1 C1 2.498(10) . ?
Dy1 C37 2.427(11) . ?
Dy1 C41 2.399(11) . ?
Si1 C38 1.88(2) . ?
Si1 C39 1.90(2) . ?
Si1 C40 1.90(2) . ?
Si1 C37 1.830(11) . ?
Si1 C38A 1.868(19) . ?
Si1 C39A 1.88(2) . ?
Si1 C40A 1.904(18) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9601 . ?
Si2 C42 1.866(18) . ?
Si2 C43 1.862(19) . ?
Si2 C44 1.889(19) . ?
Si2 C41 1.797(11) . ?
Si2 C42A 1.86(2) . ?
Si2 C43A 1.87(2) . ?
Si2 C44A 1.89(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O1 C29 1.42(2) . ?
O1 C32 1.43(2) . ?
O1 C29A 1.42(2) . ?
O1 C32A 1.43(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.42(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.34(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.58(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
O2 C33 1.429(19) . ?
O2 C36 1.445(18) . ?
O2 C33A 1.44(2) . ?
O2 C36A 1.44(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.43(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.46(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.45(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
N1 C1 1.382(12) . ?
N1 C8 1.376(12) . ?
N1 C9 1.464(13) . ?
N3 C17 1.444(17) . ?
N3 C16 1.302(13) . ?
N3 C17A 1.452(15) . ?
C17 C18 1.40(2) . ?
C17 C22 1.40(2) . ?
C18 C19 1.42(2) . ?
C18 C23 1.49(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.39(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.33(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.41(2) . ?
C22 C26 1.51(2) . ?
C23 H23 0.9800 . ?
C23 C24 1.61(3) . ?
C23 C25 1.56(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 1.54(2) . ?
C26 C28 1.53(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C1 C2 1.399(13) . ?
C2 C3 1.434(14) . ?
C2 C16 1.436(13) . ?
C3 C4 1.403(15) . ?
C3 C8 1.417(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.417(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.36(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.365(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.399(14) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10 1.523(17) . ?
C9 C10A 1.52(2) . ?
N2 C10 1.449(18) . ?
N2 C11 1.37(3) . ?
N2 C15 1.44(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.63(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.43(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.45(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.50(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
N2A C10A 1.43(2) . ?
N2A C11A 1.34(3) . ?
N2A C15A 1.44(3) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.62(3) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.42(3) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.45(3) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.51(3) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C17A C18A 1.39(2) . ?
C17A C22A 1.399(19) . ?
C18A C19A 1.42(2) . ?
C18A C23A 1.50(2) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.39(2) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.33(2) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.41(2) . ?
C22A C26A 1.51(2) . ?
C23A H23A 0.9800 . ?
C23A C24A 1.60(2) . ?
C23A C25A 1.58(2) . ?
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 1.55(2) . ?
C26A C28A 1.54(2) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.42(3) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C31A 1.32(3) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C31A C32A 1.57(3) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A C34A 1.41(3) . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C35A 1.44(3) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C36A 1.44(3) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 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 Dy1 O2 79.8(3) . . ?
O1 Dy1 N3 85.8(3) . . ?
O1 Dy1 C1 154.4(3) . . ?
O2 Dy1 N3 81.2(3) . . ?
O2 Dy1 C1 89.3(3) . . ?
C1 Dy1 N3 69.6(3) . . ?
C37 Dy1 O1 103.9(4) . . ?
C37 Dy1 O2 86.8(4) . . ?
C37 Dy1 N3 163.0(3) . . ?
C37 Dy1 C1 98.5(4) . . ?
C41 Dy1 O1 86.9(3) . . ?
C41 Dy1 O2 166.7(3) . . ?
C41 Dy1 N3 99.3(3) . . ?
C41 Dy1 C1 103.4(3) . . ?
C41 Dy1 C37 95.1(4) . . ?
C38 Si1 C39 105.9(17) . . ?
C38 Si1 C40 106.5(17) . . ?
C40 Si1 C39 105.5(16) . . ?
C37 Si1 C38 113.9(16) . . ?
C37 Si1 C39 105.6(19) . . ?
C37 Si1 C40 118(2) . . ?
C37 Si1 C38A 109.8(11) . . ?
C37 Si1 C39A 114.5(11) . . ?
C37 Si1 C40A 109.3(12) . . ?
C38A Si1 C39A 109.3(12) . . ?
C38A Si1 C40A 106.2(11) . . ?
C39A Si1 C40A 107.3(11) . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C40 H40A 109.1 . . ?
Si1 C40 H40B 113.5 . . ?
Si1 C40 H40C 105.7 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 Si2 C44 106.9(12) . . ?
C43 Si2 C42 104.1(12) . . ?
C43 Si2 C44 108.2(13) . . ?
C41 Si2 C42 110.8(11) . . ?
C41 Si2 C43 109.7(13) . . ?
C41 Si2 C44 116.4(12) . . ?
C41 Si2 C42A 111.4(14) . . ?
C41 Si2 C43A 113.0(17) . . ?
C41 Si2 C44A 114.2(16) . . ?
C42A Si2 C43A 104.4(15) . . ?
C42A Si2 C44A 107.5(15) . . ?
C43A Si2 C44A 105.7(16) . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C29 O1 Dy1 119.1(10) . . ?
C29 O1 C32 105.8(14) . . ?
C32 O1 Dy1 133.0(11) . . ?
C29A O1 Dy1 123.3(13) . . ?
C29A O1 C32A 108.1(16) . . ?
C32A O1 Dy1 128.0(13) . . ?
O1 C29 H29A 110.1 . . ?
O1 C29 H29B 110.1 . . ?
O1 C29 C30 107.9(17) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.1 . . ?
C30 C29 H29B 110.1 . . ?
C29 C30 H30A 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 C29 108.7(19) . . ?
C31 C30 H30A 110.0 . . ?
C31 C30 H30B 110.0 . . ?
C30 C31 H31A 111.2 . . ?
C30 C31 H31B 111.2 . . ?
C30 C31 C32 103.0(19) . . ?
H31A C31 H31B 109.1 . . ?
C32 C31 H31A 111.2 . . ?
C32 C31 H31B 111.2 . . ?
O1 C32 C31 98.9(16) . . ?
O1 C32 H32A 112.0 . . ?
O1 C32 H32B 112.0 . . ?
C31 C32 H32A 112.0 . . ?
C31 C32 H32B 112.0 . . ?
H32A C32 H32B 109.7 . . ?
C33 O2 Dy1 128.9(10) . . ?
C33 O2 C36 107.8(13) . . ?
C36 O2 Dy1 121.4(10) . . ?
C33A O2 Dy1 111.2(17) . . ?
C33A O2 C36A 106.4(17) . . ?
C36A O2 Dy1 118.3(18) . . ?
O2 C33 H33A 109.8 . . ?
O2 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 O2 109.4(17) . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
C33 C34 H34A 110.7 . . ?
C33 C34 H34B 110.7 . . ?
C33 C34 C35 105.0(18) . . ?
H34A C34 H34B 108.8 . . ?
C35 C34 H34A 110.7 . . ?
C35 C34 H34B 110.7 . . ?
C34 C35 H35A 110.2 . . ?
C34 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 C34 107.7(18) . . ?
C36 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
O2 C36 C35 105.6(15) . . ?
O2 C36 H36A 110.6 . . ?
O2 C36 H36B 110.6 . . ?
C35 C36 H36A 110.6 . . ?
C35 C36 H36B 110.6 . . ?
H36A C36 H36B 108.8 . . ?
C1 N1 C9 125.1(8) . . ?
C8 N1 C1 112.7(8) . . ?
C8 N1 C9 122.2(8) . . ?
C17 N3 Dy1 131.9(15) . . ?
C16 N3 Dy1 110.7(6) . . ?
C16 N3 C17 117.1(16) . . ?
C16 N3 C17A 114.0(16) . . ?
C17A N3 Dy1 134.1(15) . . ?
C18 C17 N3 118.5(16) . . ?
C22 C17 N3 117.0(17) . . ?
C22 C17 C18 124.1(16) . . ?
C17 C18 C19 115.0(18) . . ?
C17 C18 C23 121.5(18) . . ?
C19 C18 C23 123.5(19) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121(2) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122(2) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120(2) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 117.3(19) . . ?
C17 C22 C26 122.9(17) . . ?
C21 C22 C26 119.8(18) . . ?
C18 C23 H23 105.5 . . ?
C18 C23 C24 111.2(19) . . ?
C18 C23 C25 117(2) . . ?
C24 C23 H23 105.5 . . ?
C25 C23 H23 105.5 . . ?
C25 C23 C24 111(2) . . ?
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 105.4 . . ?
C22 C26 C27 116(2) . . ?
C22 C26 C28 112.3(18) . . ?
C27 C26 H26 105.4 . . ?
C28 C26 H26 105.4 . . ?
C28 C26 C27 112(2) . . ?
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 . . ?
N1 C1 Dy1 143.1(7) . . ?
N1 C1 C2 104.4(8) . . ?
C2 C1 Dy1 112.5(6) . . ?
C1 C2 C3 110.6(9) . . ?
C1 C2 C16 122.7(9) . . ?
C3 C2 C16 126.5(9) . . ?
C4 C3 C2 136.4(11) . . ?
C4 C3 C8 118.4(10) . . ?
C8 C3 C2 105.1(9) . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 117.9(13) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(13) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 118.3 . . ?
C5 C6 C7 123.4(12) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 H7 121.8 . . ?
C6 C7 C8 116.4(12) . . ?
C8 C7 H7 121.8 . . ?
N1 C8 C3 107.1(8) . . ?
N1 C8 C7 129.9(10) . . ?
C7 C8 C3 122.9(10) . . ?
N1 C9 H9AA 109.1 . . ?
N1 C9 H9AB 109.1 . . ?
N1 C9 H9BC 109.6 . . ?
N1 C9 H9BD 109.6 . . ?
N1 C9 C10 112.3(10) . . ?
N1 C9 C10A 110(2) . . ?
H9AA C9 H9AB 107.9 . . ?
H9BC C9 H9BD 108.2 . . ?
C10 C9 H9AA 109.1 . . ?
C10 C9 H9AB 109.1 . . ?
C10A C9 H9BC 109.6 . . ?
C10A C9 H9BD 109.6 . . ?
C11 N2 C10 115.8(18) . . ?
C11 N2 C15 113.8(16) . . ?
C15 N2 C10 112.9(15) . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
N2 C10 C9 111.8(13) . . ?
N2 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 H11A 109.7 . . ?
N2 C11 H11B 109.7 . . ?
N2 C11 C12 109.8(16) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.6(18) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 H13A 110.4 . . ?
C12 C13 H13B 110.4 . . ?
C12 C13 C14 106.6(18) . . ?
H13A C13 H13B 108.6 . . ?
C14 C13 H13A 110.4 . . ?
C14 C13 H13B 110.4 . . ?
C13 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
C13 C14 C15 115.8(18) . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
N2 C15 C14 111.6(16) . . ?
N2 C15 H15A 109.3 . . ?
N2 C15 H15B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
N3 C16 C2 124.3(9) . . ?
N3 C16 H16 117.9 . . ?
C2 C16 H16 117.9 . . ?
Dy1 C37 H37A 102.5 . . ?
Dy1 C37 H37B 102.5 . . ?
Si1 C37 Dy1 138.5(6) . . ?
Si1 C37 H37A 102.5 . . ?
Si1 C37 H37B 102.5 . . ?
H37A C37 H37B 104.9 . . ?
Dy1 C41 H41A 105.7 . . ?
Dy1 C41 H41B 105.7 . . ?
Si2 C41 Dy1 126.3(6) . . ?
Si2 C41 H41A 105.7 . . ?
Si2 C41 H41B 105.7 . . ?
H41A C41 H41B 106.2 . . ?
C10A N2A C15A 117(3) . . ?
C11A N2A C10A 124(3) . . ?
C11A N2A C15A 115(3) . . ?
C9 C10A H10C 108.3 . . ?
C9 C10A H10D 108.3 . . ?
N2A C10A C9 116(3) . . ?
N2A C10A H10C 108.3 . . ?
N2A C10A H10D 108.3 . . ?
H10C C10A H10D 107.4 . . ?
N2A C11A H11C 109.5 . . ?
N2A C11A H11D 109.5 . . ?
N2A C11A C12A 111(3) . . ?
H11C C11A H11D 108.1 . . ?
C12A C11A H11C 109.5 . . ?
C12A C11A H11D 109.5 . . ?
C11A C12A H12C 108.9 . . ?
C11A C12A H12D 108.9 . . ?
H12C C12A H12D 107.7 . . ?
C13A C12A C11A 113(3) . . ?
C13A C12A H12C 108.9 . . ?
C13A C12A H12D 108.9 . . ?
C12A C13A H13C 109.9 . . ?
C12A C13A H13D 109.9 . . ?
C12A C13A C14A 109(3) . . ?
H13C C13A H13D 108.3 . . ?
C14A C13A H13C 109.9 . . ?
C14A C13A H13D 109.9 . . ?
C13A C14A H14C 108.7 . . ?
C13A C14A H14D 108.7 . . ?
C13A C14A C15A 114(3) . . ?
H14C C14A H14D 107.6 . . ?
C15A C14A H14C 108.7 . . ?
C15A C14A H14D 108.7 . . ?
N2A C15A C14A 110(3) . . ?
N2A C15A H15C 109.6 . . ?
N2A C15A H15D 109.6 . . ?
C14A C15A H15C 109.6 . . ?
C14A C15A H15D 109.6 . . ?
H15C C15A H15D 108.1 . . ?
C18A C17A N3 120.1(14) . . ?
C18A C17A C22A 121.0(14) . . ?
C22A C17A N3 118.7(15) . . ?
C17A C18A C19A 118.4(16) . . ?
C17A C18A C23A 123.9(15) . . ?
C19A C18A C23A 117.7(17) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A C18A 119.9(18) . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 119.7 . . ?
C21A C20A C19A 120.5(18) . . ?
C21A C20A H20A 119.7 . . ?
C20A C21A H21A 118.9 . . ?
C20A C21A C22A 122.2(18) . . ?
C22A C21A H21A 118.9 . . ?
C17A C22A C21A 117.5(17) . . ?
C17A C22A C26A 121.8(15) . . ?
C21A C22A C26A 120.7(15) . . ?
C18A C23A H23A 108.5 . . ?
C18A C23A C24A 108.3(17) . . ?
C18A C23A C25A 111.3(18) . . ?
C24A C23A H23A 108.5 . . ?
C25A C23A H23A 108.5 . . ?
C25A C23A C24A 111.6(19) . . ?
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 108.1 . . ?
C22A C26A C27A 113.1(17) . . ?
C22A C26A C28A 110.7(18) . . ?
C27A C26A H26A 108.1 . . ?
C28A C26A H26A 108.1 . . ?
C28A C26A C27A 108.6(17) . . ?
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 . . ?
O1 C29A H29C 110.0 . . ?
O1 C29A H29D 110.0 . . ?
O1 C29A C30A 108(2) . . ?
H29C C29A H29D 108.4 . . ?
C30A C29A H29C 110.0 . . ?
C30A C29A H29D 110.0 . . ?
C29A C30A H30C 109.9 . . ?
C29A C30A H30D 109.9 . . ?
H30C C30A H30D 108.3 . . ?
C31A C30A C29A 109(2) . . ?
C31A C30A H30C 109.9 . . ?
C31A C30A H30D 109.9 . . ?
C30A C31A H31C 110.6 . . ?
C30A C31A H31D 110.6 . . ?
C30A C31A C32A 106(2) . . ?
H31C C31A H31D 108.8 . . ?
C32A C31A H31C 110.6 . . ?
C32A C31A H31D 110.6 . . ?
O1 C32A C31A 101.9(19) . . ?
O1 C32A H32C 111.4 . . ?
O1 C32A H32D 111.4 . . ?
C31A C32A H32C 111.4 . . ?
C31A C32A H32D 111.4 . . ?
H32C C32A H32D 109.2 . . ?
O2 C33A H33C 109.5 . . ?
O2 C33A H33D 109.5 . . ?
H33C C33A H33D 108.1 . . ?
C34A C33A O2 111(2) . . ?
C34A C33A H33C 109.5 . . ?
C34A C33A H33D 109.5 . . ?
C33A C34A H34C 110.9 . . ?
C33A C34A H34D 110.9 . . ?
C33A C34A C35A 104(2) . . ?
H34C C34A H34D 108.9 . . ?
C35A C34A H34C 110.9 . . ?
C35A C34A H34D 110.9 . . ?
C34A C35A H35C 109.6 . . ?
C34A C35A H35D 109.6 . . ?
H35C C35A H35D 108.1 . . ?
C36A C35A C34A 110(2) . . ?
C36A C35A H35C 109.6 . . ?
C36A C35A H35D 109.6 . . ?
O2 C36A C35A 106.1(18) . . ?
O2 C36A H36C 110.5 . . ?
O2 C36A H36D 110.5 . . ?
C35A C36A H36C 110.5 . . ?
C35A C36A H36D 110.5 . . ?
H36C C36A H36D 108.7 . . ?
Si1 C38A H38D 109.5 . . ?
Si1 C38A H38E 109.5 . . ?
Si1 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
Si1 C39A H39D 109.5 . . ?
Si1 C39A H39E 109.5 . . ?
Si1 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
Si1 C40A H40D 109.5 . . ?
Si1 C40A H40E 109.5 . . ?
Si1 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
Si2 C42A H42D 109.5 . . ?
Si2 C42A H42E 109.5 . . ?
Si2 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
Si2 C43A H43D 109.5 . . ?
Si2 C43A H43E 109.5 . . ?
Si2 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
Si2 C44A H44D 109.5 . . ?
Si2 C44A H44E 109.5 . . ?
Si2 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 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
Dy1 O1 C29 C30 175.7(17) . . . . ?
Dy1 O1 C32 C31 -163.6(13) . . . . ?
Dy1 O1 C29A C30A -172(2) . . . . ?
Dy1 O1 C32A C31A 157(2) . . . . ?
Dy1 O2 C33 C34 163.0(15) . . . . ?
Dy1 O2 C36 C35 -177.5(15) . . . . ?
Dy1 O2 C33A C34A 146(3) . . . . ?
Dy1 O2 C36A C35A -136(3) . . . . ?
Dy1 N3 C17 C18 -83(3) . . . . ?
Dy1 N3 C17 C22 91(2) . . . . ?
Dy1 N3 C16 C2 -4.8(14) . . . . ?
Dy1 N3 C17A C18A -82(3) . . . . ?
Dy1 N3 C17A C22A 101(3) . . . . ?
Dy1 C1 C2 C3 -178.1(7) . . . . ?
Dy1 C1 C2 C16 -2.4(13) . . . . ?
C38 Si1 C37 Dy1 -56(3) . . . . ?
C39 Si1 C37 Dy1 59(2) . . . . ?
C40 Si1 C37 Dy1 177(2) . . . . ?
C42 Si2 C41 Dy1 -51.6(16) . . . . ?
C43 Si2 C41 Dy1 62.8(16) . . . . ?
C44 Si2 C41 Dy1 -173.9(17) . . . . ?
O1 C29 C30 C31 -9(3) . . . . ?
O1 C29A C30A C31A 18(5) . . . . ?
C29 O1 C32 C31 34(2) . . . . ?
C29 C30 C31 C32 29(3) . . . . ?
C30 C31 C32 O1 -39(3) . . . . ?
C32 O1 C29 C30 -19(3) . . . . ?
O2 C33 C34 C35 14(3) . . . . ?
O2 C33A C34A C35A -14(5) . . . . ?
C33 O2 C36 C35 -12(3) . . . . ?
C33 C34 C35 C36 -21(3) . . . . ?
C34 C35 C36 O2 20(3) . . . . ?
C36 O2 C33 C34 -2(3) . . . . ?
N1 C1 C2 C3 0.5(12) . . . . ?
N1 C1 C2 C16 176.2(10) . . . . ?
N1 C9 C10 N2 -169.4(15) . . . . ?
N1 C9 C10A N2A -157(7) . . . . ?
N3 C17 C18 C19 175(2) . . . . ?
N3 C17 C18 C23 -8(4) . . . . ?
N3 C17 C22 C21 -177(2) . . . . ?
N3 C17 C22 C26 5(3) . . . . ?
N3 C17A C18A C19A 179(3) . . . . ?
N3 C17A C18A C23A 2(4) . . . . ?
N3 C17A C22A C21A -177(2) . . . . ?
N3 C17A C22A C26A 4(4) . . . . ?
C17 N3 C16 C2 -179.6(14) . . . . ?
C17 C18 C19 C20 -1(3) . . . . ?
C17 C18 C23 C24 -82(3) . . . . ?
C17 C18 C23 C25 149(3) . . . . ?
C17 C22 C26 C27 -145(3) . . . . ?
C17 C22 C26 C28 85(3) . . . . ?
C18 C17 C22 C21 -3(3) . . . . ?
C18 C17 C22 C26 179(2) . . . . ?
C18 C19 C20 C21 1.7(18) . . . . ?
C19 C18 C23 C24 94(3) . . . . ?
C19 C18 C23 C25 -35(3) . . . . ?
C19 C20 C21 C22 -4(3) . . . . ?
C20 C21 C22 C17 4(3) . . . . ?
C20 C21 C22 C26 -178.1(16) . . . . ?
C21 C22 C26 C27 38(3) . . . . ?
C21 C22 C26 C28 -92(2) . . . . ?
C22 C17 C18 C19 2(4) . . . . ?
C22 C17 C18 C23 178(2) . . . . ?
C23 C18 C19 C20 -176.9(16) . . . . ?
C1 N1 C8 C3 1.3(12) . . . . ?
C1 N1 C8 C7 -176.9(11) . . . . ?
C1 N1 C9 C10 -104.0(14) . . . . ?
C1 N1 C9 C10A -93(5) . . . . ?
C1 C2 C3 C4 177.5(14) . . . . ?
C1 C2 C3 C8 0.2(12) . . . . ?
C1 C2 C16 N3 5.4(18) . . . . ?
C2 C3 C4 C5 -176.1(14) . . . . ?
C2 C3 C8 N1 -0.9(12) . . . . ?
C2 C3 C8 C7 177.5(10) . . . . ?
C3 C2 C16 N3 -179.6(11) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C4 C3 C8 N1 -178.7(11) . . . . ?
C4 C3 C8 C7 -0.4(17) . . . . ?
C4 C5 C6 C7 4(3) . . . . ?
C5 C6 C7 C8 -3(2) . . . . ?
C6 C7 C8 N1 179.3(11) . . . . ?
C6 C7 C8 C3 1.4(17) . . . . ?
C8 N1 C1 Dy1 176.8(8) . . . . ?
C8 N1 C1 C2 -1.1(11) . . . . ?
C8 N1 C9 C10 77.3(15) . . . . ?
C8 N1 C9 C10A 89(5) . . . . ?
C8 C3 C4 C5 1(2) . . . . ?
C9 N1 C1 Dy1 -2.0(17) . . . . ?
C9 N1 C1 C2 -179.9(9) . . . . ?
C9 N1 C8 C3 -179.9(9) . . . . ?
C9 N1 C8 C7 1.9(17) . . . . ?
N2 C11 C12 C13 60(2) . . . . ?
C10 N2 C11 C12 172.7(15) . . . . ?
C10 N2 C15 C14 -174.6(18) . . . . ?
C11 N2 C10 C9 -69(2) . . . . ?
C11 N2 C15 C14 51(3) . . . . ?
C11 C12 C13 C14 -57(2) . . . . ?
C12 C13 C14 C15 56(3) . . . . ?
C13 C14 C15 N2 -51(3) . . . . ?
C15 N2 C10 C9 157.5(18) . . . . ?
C15 N2 C11 C12 -54(2) . . . . ?
C16 N3 C17 C18 90(3) . . . . ?
C16 N3 C17 C22 -96(2) . . . . ?
C16 N3 C17A C18A 84(3) . . . . ?
C16 N3 C17A C22A -93(3) . . . . ?
C16 C2 C3 C4 2(2) . . . . ?
C16 C2 C3 C8 -175.3(10) . . . . ?
N2A C11A C12A C13A -38(8) . . . . ?
C10A N2A C11A C12A -101(10) . . . . ?
C10A N2A C15A C14A 141(8) . . . . ?
C11A N2A C10A C9 -14(12) . . . . ?
C11A N2A C15A C14A -18(8) . . . . ?
C11A C12A C13A C14A -19(9) . . . . ?
C12A C13A C14A C15A 61(7) . . . . ?
C13A C14A C15A N2A -44(8) . . . . ?
C15A N2A C10A C9 -171(7) . . . . ?
C15A N2A C11A C12A 57(6) . . . . ?
C17A N3 C16 C2 -174.1(12) . . . . ?
C17A C18A C19A C20A -1(4) . . . . ?
C17A C18A C23A C24A -113(3) . . . . ?
C17A C18A C23A C25A 123(3) . . . . ?
C17A C22A C26A C27A -144(3) . . . . ?
C17A C22A C26A C28A 94(3) . . . . ?
C18A C17A C22A C21A 6(4) . . . . ?
C18A C17A C22A C26A -173(3) . . . . ?
C18A C19A C20A C21A 4(4) . . . . ?
C19A C18A C23A C24A 69(3) . . . . ?
C19A C18A C23A C25A -54(3) . . . . ?
C19A C20A C21A C22A -2(4) . . . . ?
C20A C21A C22A C17A -3(4) . . . . ?
C20A C21A C22A C26A 176(2) . . . . ?
C21A C22A C26A C27A 37(3) . . . . ?
C21A C22A C26A C28A -86(3) . . . . ?
C22A C17A C18A C19A -4(4) . . . . ?
C22A C17A C18A C23A 178(2) . . . . ?
C23A C18A C19A C20A 177(2) . . . . ?
C29A O1 C32A C31A -14(4) . . . . ?
C29A C30A C31A C32A -26(5) . . . . ?
C30A C31A C32A O1 25(4) . . . . ?
C32A O1 C29A C30A 0(4) . . . . ?
C33A O2 C36A C35A -10(5) . . . . ?
C33A C34A C35A C36A 7(6) . . . . ?
C34A C35A C36A O2 2(6) . . . . ?
C36A O2 C33A C34A 16(5) . . . . ?
C38A Si1 C37 Dy1 -80.9(17) . . . . ?
C39A Si1 C37 Dy1 42.6(17) . . . . ?
C40A Si1 C37 Dy1 163.0(15) . . . . ?
C42A Si2 C41 Dy1 -72(2) . . . . ?
C43A Si2 C41 Dy1 45(2) . . . . ?
C44A Si2 C41 Dy1 166(2) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT910_1e                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note
RESPONSE: The missing FCF reflections below theta(min) were caused by
 the high beamstop theta(min) limit set.
;
_vrf_PLAT971_1e                  
;
PROBLEM: Check Calcd Resid. Dens.  2.47Ang From C22A            2.51 eA-3
RESPONSE: See above.
;
# start Validation Reply Form
_vrf_PLAT972_1e                  
;
PROBLEM: Check Calcd Resid. Dens.  1.37Ang From C40A           -5.80 eA-3
RESPONSE: Checked, maybe ghost peak and it have no chemical meanning.
;
_vrf_PLAT975_1e                  
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From N3      .       1.74 eA-3
RESPONSE: See above.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1d
_database_code_depnum_ccdc_archive 'CCDC 2278701'
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             2023-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H74 N3 O2 Si2 Y'
_chemical_formula_sum            'C44 H74 N3 O2 Si2 Y'
_chemical_formula_weight         822.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.860(3)
_cell_length_b                   39.772(8)
_cell_length_c                   10.405(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.53(3)
_cell_angle_gamma                90
_cell_volume                     4879(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1303 before and 0.0689 after correction.
The Ratio of minimum to maximum transmission is 0.5832.
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    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_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          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            195277
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.661
_diffrn_reflns_theta_min         2.959
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8383
_reflns_number_total             11249
_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       'Bruker D8 Venture diffractometer'
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.635
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         11249
_refine_ls_number_restraints     1170
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.1053
_refine_ls_restrained_S_all      1.178
_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)+(0.0204P)²+22.0915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2116
_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
{C36, C36A}
3. Restrained planarity
 C21A, C17A, C18A, C20A, C22A, C19A, N3, C26A, C23A
 with sigma of 0.1
 C22, C18, C19, C21, C17, C20, N3, C23, C26
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Si1 \\sim C40A \\sim C23A \\sim N2 \\sim C14A \\sim C10 \\sim C31A \\sim C11
\\sim C10A \\sim C12 \\sim C19A \\sim C13 \\sim C27A \\sim C14 \\sim C35A \\sim
C15 \\sim Si1A \\sim C17 \\sim C12A \\sim C18 \\sim C17A \\sim C19 \\sim C21A
\\sim C20 \\sim C25A \\sim C21 \\sim C29A \\sim C22 \\sim C33A \\sim C23 \\sim
C38A \\sim C24 \\sim C43A \\sim C25 \\sim N2A \\sim C26 \\sim C11A \\sim C27
\\sim C13A \\sim C28 \\sim C15A \\sim C29 \\sim C18A \\sim C30 \\sim C20A \\sim
C31 \\sim C22A \\sim C32 \\sim C24A \\sim C33 \\sim C26A \\sim C34 \\sim C28A
\\sim C35 \\sim C30A \\sim C36 \\sim C32A \\sim C38 \\sim C34A \\sim C39 \\sim
C36A \\sim C40 \\sim C39A \\sim C42 \\sim C42A \\sim C43 \\sim C44A \\sim C44:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C29A)
\\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C32A) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(Si1) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(Si1A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C39A) \\sim Ueq,
Uanis(C40A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) = Uanis(C36A)
5. Same fragment restrains
{Si2, C42A, C43A, C44A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Si2, C42, C43, C44}
{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}
{C37, Si1A, C38A, C39A, C40A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C37, Si1, C38, C39, C40}
{O1, C29A, C30A, C31A, C32A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1, C29, C30, C31, C32}
{O2, C33A, C34A, C35A, C36A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O2, C33, C34, C35, C36}
{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}
6. Others
 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(1)
 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(1)
 Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=
 Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=1-FVAR(2)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=FVAR(2)
 Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=
 Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=1-FVAR(3)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=FVAR(3)
 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(4)
 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(4)
 Sof(H37C)=Sof(H37D)=Sof(Si1A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=
 Sof(H40F)=1-FVAR(5)
 Sof(H37A)=Sof(H37B)=Sof(Si1)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=
 Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(5)
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(6)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(6)
7.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C23A(H23A), C26A(H26A)
7.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), 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(H37C,H37D), C37(H37A,H37B), C41(H41A,H41B),
  C10A(H10C,H10D), C11A(H11C,H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,
 H14D), C15A(H15C,H15D), C29A(H29C,H29D), C30A(H30C,H30D), C31A(H31C,H31D),
 C32A(H32C,H32D), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,H35D), C36A(H36C,
 H36D)
7.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C4(H4), C5(H5), C6(H6), C7(H7), C16(H16),
 C19A(H19A), C20A(H20A), C21A(H21A)
7.d Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C38A(H38D,H38E,H38F),
 C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C24A(H24D,H24E,H24F), C25A(H25D,
 H25E,H25F), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C42A(H42D,H42E,H42F),
 C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F)
;
_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 0.37478(5) 0.11032(2) 0.15844(6) 0.03982(16) Uani 1 1 d . . . . .
Si2 Si 0.49738(17) 0.07377(5) -0.0805(2) 0.0568(5) Uani 1 1 d D . . . .
C42 C 0.4007(17) 0.0991(6) -0.2330(17) 0.069(5) Uani 0.61(4) 1 d D U P A 1
H42A H 0.329610 0.087599 -0.277232 0.103 Uiso 0.61(4) 1 calc R U P A 1
H42B H 0.434847 0.101978 -0.299184 0.103 Uiso 0.61(4) 1 calc R U P A 1
H42C H 0.388158 0.120721 -0.200697 0.103 Uiso 0.61(4) 1 calc R U P A 1
C43 C 0.6298(15) 0.0992(6) -0.003(2) 0.082(6) Uani 0.61(4) 1 d D U P A 1
H43A H 0.612096 0.121108 0.020603 0.123 Uiso 0.61(4) 1 calc R U P A 1
H43B H 0.663528 0.101231 -0.070341 0.123 Uiso 0.61(4) 1 calc R U P A 1
H43C H 0.682139 0.088214 0.079482 0.123 Uiso 0.61(4) 1 calc R U P A 1
C44 C 0.528(3) 0.0348(4) -0.157(3) 0.096(6) Uani 0.61(4) 1 d D U P A 1
H44A H 0.588703 0.022813 -0.086364 0.143 Uiso 0.61(4) 1 calc R U P A 1
H44B H 0.549734 0.040602 -0.232583 0.143 Uiso 0.61(4) 1 calc R U P A 1
H44C H 0.461437 0.020955 -0.192192 0.143 Uiso 0.61(4) 1 calc R U P A 1
O1 O 0.3266(4) 0.06614(11) 0.2821(5) 0.0602(12) Uani 1 1 d D . . . .
C29 C 0.4140(11) 0.0451(4) 0.3776(18) 0.089(3) Uani 0.620(13) 1 d D U P B 1
H29A H 0.454182 0.033801 0.328618 0.107 Uiso 0.620(13) 1 calc R U P B 1
H29B H 0.468020 0.058721 0.451772 0.107 Uiso 0.620(13) 1 calc R U P B 1
C30 C 0.3637(13) 0.0213(4) 0.4351(18) 0.088(3) Uani 0.620(13) 1 d D U P B 1
H30A H 0.362732 -0.000663 0.394186 0.106 Uiso 0.620(13) 1 calc R U P B 1
H30B H 0.405968 0.019721 0.535722 0.106 Uiso 0.620(13) 1 calc R U P B 1
C31 C 0.2571(13) 0.0319(4) 0.4055(17) 0.090(3) Uani 0.620(13) 1 d D U P B 1
H31A H 0.255233 0.047463 0.476327 0.108 Uiso 0.620(13) 1 calc R U P B 1
H31B H 0.207428 0.013084 0.399565 0.108 Uiso 0.620(13) 1 calc R U P B 1
C32 C 0.2216(11) 0.0497(5) 0.2606(16) 0.096(3) Uani 0.620(13) 1 d D U P B 1
H32A H 0.199671 0.033734 0.183919 0.115 Uiso 0.620(13) 1 calc R U P B 1
H32B H 0.160610 0.065722 0.244057 0.115 Uiso 0.620(13) 1 calc R U P B 1
O2 O 0.3006(4) 0.14337(12) 0.2990(5) 0.0630(13) Uani 1 1 d D . . . .
C33 C 0.311(5) 0.1353(6) 0.439(2) 0.101(5) Uani 0.351(13) 1 d D U P C 1
H33A H 0.356599 0.115256 0.474104 0.121 Uiso 0.351(13) 1 calc R U P C 1
H33B H 0.237622 0.132312 0.442423 0.121 Uiso 0.351(13) 1 calc R U P C 1
C34 C 0.370(3) 0.1662(6) 0.517(2) 0.105(4) Uani 0.351(13) 1 d D U P C 1
H34A H 0.346476 0.171061 0.592148 0.126 Uiso 0.351(13) 1 calc R U P C 1
H34B H 0.451743 0.162882 0.556357 0.126 Uiso 0.351(13) 1 calc R U P C 1
C35 C 0.340(3) 0.1936(5) 0.4175(19) 0.102(4) Uani 0.351(13) 1 d D U P C 1
H35A H 0.407465 0.204903 0.419909 0.122 Uiso 0.351(13) 1 calc R U P C 1
H35B H 0.293310 0.209820 0.439917 0.122 Uiso 0.351(13) 1 calc R U P C 1
C36 C 0.2733(9) 0.1783(2) 0.2711(10) 0.090(2) Uani 0.351(13) 1 d D U P C 1
H36A H 0.192412 0.182249 0.239511 0.108 Uiso 0.351(13) 1 calc R U P C 1
H36B H 0.299400 0.187065 0.202202 0.108 Uiso 0.351(13) 1 calc R U P C 1
N1 N 0.3855(4) 0.18424(11) -0.0452(5) 0.0404(11) Uani 1 1 d . . . . .
N3 N 0.1618(4) 0.11041(13) -0.0136(5) 0.0471(12) Uani 1 1 d D . . . .
C17 C 0.0722(12) 0.0872(4) -0.0283(19) 0.056(3) Uani 0.48(2) 1 d D U P D 1
C18 C 0.0621(12) 0.0575(4) -0.1031(17) 0.062(3) Uani 0.48(2) 1 d D U P D 1
C19 C -0.0219(14) 0.0356(4) -0.103(2) 0.070(3) Uani 0.48(2) 1 d D U P D 1
H19 H -0.032179 0.015507 -0.152765 0.084 Uiso 0.48(2) 1 calc R U P D 1
C20 C -0.0885(15) 0.0422(5) -0.036(2) 0.071(3) Uani 0.48(2) 1 d D U P D 1
H20 H -0.142598 0.026440 -0.037683 0.086 Uiso 0.48(2) 1 calc R U P D 1
C21 C -0.0792(15) 0.0710(5) 0.035(2) 0.069(3) Uani 0.48(2) 1 d D U P D 1
H21 H -0.127943 0.075133 0.079640 0.083 Uiso 0.48(2) 1 calc R U P D 1
C22 C 0.0031(13) 0.0948(4) 0.0430(18) 0.063(3) Uani 0.48(2) 1 d D U P D 1
C23 C 0.1338(17) 0.0509(5) -0.184(2) 0.064(3) Uani 0.48(2) 1 d D U P D 1
H23 H 0.198412 0.066378 -0.147509 0.076 Uiso 0.48(2) 1 calc R U P D 1
C24 C 0.182(2) 0.0151(5) -0.160(3) 0.080(5) Uani 0.48(2) 1 d D U P D 1
H24A H 0.216078 0.010311 -0.061772 0.120 Uiso 0.48(2) 1 calc R U P D 1
H24B H 0.239001 0.013225 -0.198451 0.120 Uiso 0.48(2) 1 calc R U P D 1
H24C H 0.122572 -0.000718 -0.206376 0.120 Uiso 0.48(2) 1 calc R U P D 1
C25 C 0.069(2) 0.0591(6) -0.341(2) 0.082(5) Uani 0.48(2) 1 d D U P D 1
H25A H 0.008348 0.043275 -0.381983 0.123 Uiso 0.48(2) 1 calc R U P D 1
H25B H 0.120026 0.057667 -0.387365 0.123 Uiso 0.48(2) 1 calc R U P D 1
H25C H 0.038460 0.081427 -0.350744 0.123 Uiso 0.48(2) 1 calc R U P D 1
C26 C 0.0140(19) 0.1274(5) 0.122(2) 0.071(3) Uani 0.48(2) 1 d D U P D 1
H26 H 0.094402 0.133533 0.156969 0.085 Uiso 0.48(2) 1 calc R U P D 1
C27 C -0.015(2) 0.1259(7) 0.249(2) 0.091(5) Uani 0.48(2) 1 d D U P D 1
H27A H -0.094779 0.121799 0.219322 0.137 Uiso 0.48(2) 1 calc R U P D 1
H27B H 0.004351 0.146868 0.298224 0.137 Uiso 0.48(2) 1 calc R U P D 1
H27C H 0.026956 0.108025 0.309372 0.137 Uiso 0.48(2) 1 calc R U P D 1
C28 C -0.050(2) 0.1565(6) 0.031(3) 0.085(6) Uani 0.48(2) 1 d D U P D 1
H28A H -0.020014 0.161248 -0.038097 0.128 Uiso 0.48(2) 1 calc R U P D 1
H28B H -0.042651 0.175991 0.088088 0.128 Uiso 0.48(2) 1 calc R U P D 1
H28C H -0.129072 0.150679 -0.015780 0.128 Uiso 0.48(2) 1 calc R U P D 1
C1 C 0.3355(5) 0.15799(14) -0.0063(6) 0.0385(12) Uani 1 1 d . . . . .
C2 C 0.2213(5) 0.15905(15) -0.0999(6) 0.0437(13) Uani 1 1 d . . . . .
C3 C 0.2036(5) 0.18598(15) -0.1956(6) 0.0463(14) Uani 1 1 d . . . . .
C4 C 0.1124(6) 0.19878(19) -0.3098(8) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.040512 0.189394 -0.336954 0.083 Uiso 1 1 calc R U . . .
C5 C 0.1305(8) 0.2256(2) -0.3815(9) 0.083(3) Uani 1 1 d . . . . .
H5 H 0.069542 0.234182 -0.457701 0.099 Uiso 1 1 calc R U . . .
C6 C 0.2350(8) 0.24003(18) -0.3450(8) 0.073(2) Uani 1 1 d . . . . .
H6 H 0.243492 0.258054 -0.396907 0.088 Uiso 1 1 calc R U . . .
C7 C 0.3276(6) 0.22832(16) -0.2326(7) 0.0566(17) Uani 1 1 d . . . . .
H7 H 0.398923 0.237975 -0.207183 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3097(5) 0.20135(14) -0.1588(6) 0.0445(14) Uani 1 1 d . . . . .
C9 C 0.5042(5) 0.19313(15) 0.0205(7) 0.0489(15) Uani 1 1 d D . . . .
H9AA H 0.531880 0.199267 -0.050401 0.059 Uiso 0.378(15) 1 calc R U P E 1
H9AB H 0.547927 0.174079 0.072611 0.059 Uiso 0.378(15) 1 calc R U P E 1
H9BC H 0.531870 0.197649 -0.051887 0.059 Uiso 0.622(15) 1 calc R U P E 2
H9BD H 0.546303 0.174108 0.074853 0.059 Uiso 0.622(15) 1 calc R U P E 2
N2 N 0.6303(17) 0.2372(5) 0.171(2) 0.071(3) Uani 0.378(15) 1 d D U P E 1
C10 C 0.518(2) 0.2224(9) 0.118(5) 0.067(4) Uani 0.378(15) 1 d D U P E 1
H10A H 0.462317 0.239574 0.069366 0.081 Uiso 0.378(15) 1 calc R U P E 1
H10B H 0.501595 0.214854 0.197269 0.081 Uiso 0.378(15) 1 calc R U P E 1
C11 C 0.7070(18) 0.2172(6) 0.285(3) 0.086(3) Uani 0.378(15) 1 d D U P E 1
H11A H 0.704142 0.194034 0.254644 0.103 Uiso 0.378(15) 1 calc R U P E 1
H11B H 0.682162 0.217645 0.361859 0.103 Uiso 0.378(15) 1 calc R U P E 1
C12 C 0.8284(18) 0.2296(5) 0.338(3) 0.095(3) Uani 0.378(15) 1 d D U P E 1
H12A H 0.874139 0.217685 0.423102 0.114 Uiso 0.378(15) 1 calc R U P E 1
H12B H 0.858872 0.224868 0.268245 0.114 Uiso 0.378(15) 1 calc R U P E 1
C13 C 0.8347(19) 0.2651(6) 0.365(3) 0.096(4) Uani 0.378(15) 1 d D U P E 1
H13A H 0.838825 0.268332 0.459741 0.115 Uiso 0.378(15) 1 calc R U P E 1
H13B H 0.905278 0.273338 0.364114 0.115 Uiso 0.378(15) 1 calc R U P E 1
C14 C 0.7453(18) 0.2855(5) 0.273(3) 0.091(3) Uani 0.378(15) 1 d D U P E 1
H14A H 0.755190 0.289035 0.186835 0.109 Uiso 0.378(15) 1 calc R U P E 1
H14B H 0.746591 0.307208 0.316376 0.109 Uiso 0.378(15) 1 calc R U P E 1
C15 C 0.6315(17) 0.2681(5) 0.242(3) 0.079(3) Uani 0.378(15) 1 d D U P E 1
H15A H 0.622553 0.263640 0.329020 0.094 Uiso 0.378(15) 1 calc R U P E 1
H15B H 0.569581 0.282472 0.184151 0.094 Uiso 0.378(15) 1 calc R U P E 1
C16 C 0.1411(5) 0.13474(16) -0.1005(7) 0.0482(15) Uani 1 1 d . . . . .
H16 H 0.067919 0.136556 -0.169162 0.058 Uiso 1 1 calc R U . . .
C37 C 0.5599(6) 0.12712(18) 0.3189(7) 0.0606(18) Uani 1 1 d D . . . .
H37C H 0.592556 0.135373 0.255445 0.073 Uiso 0.57(3) 1 calc R U P F 2
H37D H 0.542923 0.147229 0.359606 0.073 Uiso 0.57(3) 1 calc R U P F 2
H37A H 0.593333 0.136854 0.258744 0.073 Uiso 0.43(3) 1 calc R U P F 1
H37B H 0.545163 0.145981 0.368292 0.073 Uiso 0.43(3) 1 calc R U P F 1
Si1 Si 0.6797(12) 0.1054(5) 0.4554(15) 0.066(3) Uani 0.43(3) 1 d D U P F 1
C38 C 0.650(2) 0.0914(9) 0.607(2) 0.088(6) Uani 0.43(3) 1 d D U P F 1
H38A H 0.636852 0.110601 0.653839 0.132 Uiso 0.43(3) 1 calc R U P F 1
H38B H 0.713901 0.078966 0.670533 0.132 Uiso 0.43(3) 1 calc R U P F 1
H38C H 0.584099 0.077211 0.574545 0.132 Uiso 0.43(3) 1 calc R U P F 1
C39 C 0.725(3) 0.0677(6) 0.382(3) 0.081(6) Uani 0.43(3) 1 d D U P F 1
H39A H 0.663573 0.051889 0.347717 0.121 Uiso 0.43(3) 1 calc R U P F 1
H39B H 0.789093 0.057321 0.454795 0.121 Uiso 0.43(3) 1 calc R U P F 1
H39C H 0.745509 0.074573 0.307147 0.121 Uiso 0.43(3) 1 calc R U P F 1
C40 C 0.8092(18) 0.1331(8) 0.533(3) 0.074(6) Uani 0.43(3) 1 d D U P F 1
H40A H 0.841677 0.136419 0.465608 0.111 Uiso 0.43(3) 1 calc R U P F 1
H40B H 0.863881 0.122533 0.615308 0.111 Uiso 0.43(3) 1 calc R U P F 1
H40C H 0.787719 0.154437 0.558224 0.111 Uiso 0.43(3) 1 calc R U P F 1
C41 C 0.4395(5) 0.06719(17) 0.0495(7) 0.0509(15) Uani 1 1 d . . . . .
H41A H 0.496794 0.054826 0.125145 0.061 Uiso 1 1 calc R U . . .
H41B H 0.376036 0.051939 0.007219 0.061 Uiso 1 1 calc R U . . .
Si1A Si 0.6847(9) 0.1114(4) 0.4634(11) 0.063(2) Uani 0.57(3) 1 d D U P F 2
C38A C 0.6634(15) 0.1111(7) 0.6287(14) 0.082(5) Uani 0.57(3) 1 d D U P F 2
H38D H 0.731756 0.103710 0.703847 0.124 Uiso 0.57(3) 1 calc R U P F 2
H38E H 0.602603 0.096002 0.619803 0.124 Uiso 0.57(3) 1 calc R U P F 2
H38F H 0.644750 0.133331 0.648281 0.124 Uiso 0.57(3) 1 calc R U P F 2
C39A C 0.7208(19) 0.0677(5) 0.429(2) 0.083(5) Uani 0.57(3) 1 d D U P F 2
H39D H 0.652498 0.054677 0.387866 0.125 Uiso 0.57(3) 1 calc R U P F 2
H39E H 0.770054 0.057505 0.515426 0.125 Uiso 0.57(3) 1 calc R U P F 2
H39F H 0.758275 0.068452 0.365493 0.125 Uiso 0.57(3) 1 calc R U P F 2
C40A C 0.8127(14) 0.1386(6) 0.493(2) 0.081(5) Uani 0.57(3) 1 d D U P F 2
H40D H 0.875847 0.130737 0.573817 0.121 Uiso 0.57(3) 1 calc R U P F 2
H40E H 0.796114 0.161461 0.507197 0.121 Uiso 0.57(3) 1 calc R U P F 2
H40F H 0.831188 0.137350 0.412138 0.121 Uiso 0.57(3) 1 calc R U P F 2
N2A N 0.6393(11) 0.2368(3) 0.1470(15) 0.071(3) Uani 0.622(15) 1 d D U P E 2
C10A C 0.5270(13) 0.2235(6) 0.116(3) 0.067(3) Uani 0.622(15) 1 d D U P E 2
H10C H 0.470916 0.240705 0.070234 0.080 Uiso 0.622(15) 1 calc R U P E 2
H10D H 0.520456 0.217161 0.202003 0.080 Uiso 0.622(15) 1 calc R U P E 2
C11A C 0.7288(11) 0.2155(4) 0.2306(18) 0.083(3) Uani 0.622(15) 1 d D U P E 2
H11C H 0.720672 0.193807 0.184699 0.100 Uiso 0.622(15) 1 calc R U P E 2
H11D H 0.723771 0.211894 0.320102 0.100 Uiso 0.622(15) 1 calc R U P E 2
C12A C 0.8444(12) 0.2299(4) 0.256(2) 0.096(3) Uani 0.622(15) 1 d D U P E 2
H12C H 0.902745 0.215495 0.319917 0.115 Uiso 0.622(15) 1 calc R U P E 2
H12D H 0.853874 0.230378 0.167663 0.115 Uiso 0.622(15) 1 calc R U P E 2
C13A C 0.8584(13) 0.2633(4) 0.3123(18) 0.094(3) Uani 0.622(15) 1 d D U P E 2
H13C H 0.851291 0.263249 0.401663 0.112 Uiso 0.622(15) 1 calc R U P E 2
H13D H 0.932711 0.272007 0.326633 0.112 Uiso 0.622(15) 1 calc R U P E 2
C14A C 0.7720(13) 0.2837(4) 0.2138(19) 0.097(3) Uani 0.622(15) 1 d D U P E 2
H14C H 0.782555 0.284401 0.126653 0.117 Uiso 0.622(15) 1 calc R U P E 2
H14D H 0.779030 0.306485 0.249696 0.117 Uiso 0.622(15) 1 calc R U P E 2
C15A C 0.6531(12) 0.2706(3) 0.1847(19) 0.089(3) Uani 0.622(15) 1 d D U P E 2
H15C H 0.637643 0.273697 0.267922 0.106 Uiso 0.622(15) 1 calc R U P E 2
H15D H 0.598159 0.283785 0.109873 0.106 Uiso 0.622(15) 1 calc R U P E 2
C17A C 0.0690(10) 0.0873(3) -0.0436(15) 0.054(3) Uani 0.52(2) 1 d D U P D 2
C18A C 0.0555(12) 0.0613(4) -0.1382(16) 0.061(3) Uani 0.52(2) 1 d D U P D 2
C19A C -0.0345(13) 0.0393(4) -0.162(2) 0.069(3) Uani 0.52(2) 1 d D U P D 2
H19A H -0.044636 0.021708 -0.225046 0.083 Uiso 0.52(2) 1 calc R U P D 2
C20A C -0.1071(14) 0.0422(4) -0.101(2) 0.072(3) Uani 0.52(2) 1 d D U P D 2
H20A H -0.165985 0.026845 -0.120153 0.086 Uiso 0.52(2) 1 calc R U P D 2
C21A C -0.0947(13) 0.0672(4) -0.0103(19) 0.066(3) Uani 0.52(2) 1 d D U P D 2
H21A H -0.146034 0.069237 0.031787 0.079 Uiso 0.52(2) 1 calc R U P D 2
C22A C -0.0060(13) 0.0906(4) 0.0226(19) 0.063(2) Uani 0.52(2) 1 d D U P D 2
C23A C 0.1318(15) 0.0577(5) -0.2144(19) 0.063(3) Uani 0.52(2) 1 d D U P D 2
H23A H 0.202193 0.069927 -0.161236 0.075 Uiso 0.52(2) 1 calc R U P D 2
C24A C 0.162(2) 0.0209(5) -0.225(2) 0.082(5) Uani 0.52(2) 1 d D U P D 2
H24D H 0.194723 0.011256 -0.132413 0.123 Uiso 0.52(2) 1 calc R U P D 2
H24E H 0.215979 0.019599 -0.267194 0.123 Uiso 0.52(2) 1 calc R U P D 2
H24F H 0.094923 0.008663 -0.280714 0.123 Uiso 0.52(2) 1 calc R U P D 2
C25A C 0.0762(18) 0.0741(6) -0.3604(19) 0.081(5) Uani 0.52(2) 1 d D U P D 2
H25D H 0.008534 0.061991 -0.415911 0.121 Uiso 0.52(2) 1 calc R U P D 2
H25E H 0.128198 0.073458 -0.405764 0.121 Uiso 0.52(2) 1 calc R U P D 2
H25F H 0.057310 0.097036 -0.350605 0.121 Uiso 0.52(2) 1 calc R U P D 2
C26A C 0.0033(17) 0.1193(5) 0.121(2) 0.071(3) Uani 0.52(2) 1 d D U P D 2
H26A H 0.081336 0.127700 0.156868 0.085 Uiso 0.52(2) 1 calc R U P D 2
C27A C -0.024(2) 0.1101(6) 0.246(2) 0.090(5) Uani 0.52(2) 1 d D U P D 2
H27D H -0.102066 0.114703 0.224399 0.135 Uiso 0.52(2) 1 calc R U P D 2
H27E H 0.022981 0.123214 0.325634 0.135 Uiso 0.52(2) 1 calc R U P D 2
H27F H -0.008723 0.086651 0.266661 0.135 Uiso 0.52(2) 1 calc R U P D 2
C28A C -0.0759(18) 0.1481(5) 0.043(3) 0.085(5) Uani 0.52(2) 1 d D U P D 2
H28D H -0.074606 0.150562 -0.048288 0.128 Uiso 0.52(2) 1 calc R U P D 2
H28E H -0.050900 0.168565 0.094722 0.128 Uiso 0.52(2) 1 calc R U P D 2
H28F H -0.151753 0.143072 0.032968 0.128 Uiso 0.52(2) 1 calc R U P D 2
C29A C 0.380(2) 0.0338(5) 0.308(3) 0.082(4) Uani 0.380(13) 1 d D U P B 2
H29C H 0.380718 0.024513 0.221724 0.098 Uiso 0.380(13) 1 calc R U P B 2
H29D H 0.458134 0.035603 0.375796 0.098 Uiso 0.380(13) 1 calc R U P B 2
C30A C 0.316(2) 0.0126(5) 0.361(3) 0.089(3) Uani 0.380(13) 1 d D U P B 2
H30C H 0.300883 -0.008697 0.311417 0.107 Uiso 0.380(13) 1 calc R U P B 2
H30D H 0.359526 0.008295 0.459556 0.107 Uiso 0.380(13) 1 calc R U P B 2
C31A C 0.221(2) 0.0278(6) 0.342(3) 0.095(4) Uani 0.380(13) 1 d D U P B 2
H31C H 0.202004 0.023922 0.422561 0.114 Uiso 0.380(13) 1 calc R U P B 2
H31D H 0.159706 0.018976 0.259566 0.114 Uiso 0.380(13) 1 calc R U P B 2
C32A C 0.2350(19) 0.0660(5) 0.324(3) 0.089(4) Uani 0.380(13) 1 d D U P B 2
H32C H 0.167210 0.075703 0.253176 0.106 Uiso 0.380(13) 1 calc R U P B 2
H32D H 0.253545 0.078051 0.411924 0.106 Uiso 0.380(13) 1 calc R U P B 2
C33A C 0.340(3) 0.1387(4) 0.4480(13) 0.102(4) Uani 0.649(13) 1 d D U P C 2
H33C H 0.421818 0.138840 0.492397 0.123 Uiso 0.649(13) 1 calc R U P C 2
H33D H 0.312117 0.117585 0.469397 0.123 Uiso 0.649(13) 1 calc R U P C 2
C34A C 0.2910(19) 0.1679(4) 0.4959(15) 0.104(3) Uani 0.649(13) 1 d D U P C 2
H34C H 0.239721 0.159879 0.536662 0.125 Uiso 0.649(13) 1 calc R U P C 2
H34D H 0.351591 0.180349 0.567288 0.125 Uiso 0.649(13) 1 calc R U P C 2
C35A C 0.2300(16) 0.1900(3) 0.3778(15) 0.096(3) Uani 0.649(13) 1 d D U P C 2
H35C H 0.248542 0.213436 0.402122 0.115 Uiso 0.649(13) 1 calc R U P C 2
H35D H 0.148602 0.186974 0.344779 0.115 Uiso 0.649(13) 1 calc R U P C 2
C36A C 0.2733(9) 0.1783(2) 0.2711(10) 0.090(2) Uani 0.649(13) 1 d D U P C 2
H36C H 0.215687 0.181283 0.177097 0.108 Uiso 0.649(13) 1 calc R U P C 2
H36D H 0.340097 0.190988 0.279504 0.108 Uiso 0.649(13) 1 calc R U P C 2
C42A C 0.3826(19) 0.0844(10) -0.253(2) 0.074(7) Uani 0.39(4) 1 d D U P A 2
H42D H 0.317539 0.070530 -0.268259 0.111 Uiso 0.39(4) 1 calc R U P A 2
H42E H 0.408747 0.080448 -0.326116 0.111 Uiso 0.39(4) 1 calc R U P A 2
H42F H 0.362195 0.107608 -0.253487 0.111 Uiso 0.39(4) 1 calc R U P A 2
C43A C 0.601(3) 0.1096(7) -0.042(4) 0.085(8) Uani 0.39(4) 1 d D U P A 2
H43D H 0.560129 0.130409 -0.069865 0.128 Uiso 0.39(4) 1 calc R U P A 2
H43E H 0.647736 0.106516 -0.093750 0.128 Uiso 0.39(4) 1 calc R U P A 2
H43F H 0.647751 0.110196 0.056265 0.128 Uiso 0.39(4) 1 calc R U P A 2
C44A C 0.574(3) 0.0370(6) -0.111(4) 0.083(8) Uani 0.39(4) 1 d D U P A 2
H44D H 0.637603 0.031450 -0.025834 0.125 Uiso 0.39(4) 1 calc R U P A 2
H44E H 0.601113 0.042432 -0.182505 0.125 Uiso 0.39(4) 1 calc R U P A 2
H44F H 0.523858 0.018066 -0.140863 0.125 Uiso 0.39(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.401(4) . ?
Y1 O2 2.427(4) . ?
Y1 N3 2.606(5) . ?
Y1 C1 2.469(6) . ?
Y1 C37 2.393(7) . ?
Y1 C41 2.382(6) . ?
Si2 C42 1.871(11) . ?
Si2 C43 1.864(12) . ?
Si2 C44 1.854(12) . ?
Si2 C41 1.804(6) . ?
Si2 C42A 1.861(15) . ?
Si2 C43A 1.882(16) . ?
Si2 C44A 1.864(15) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O1 C29 1.434(12) . ?
O1 C32 1.435(13) . ?
O1 C29A 1.436(16) . ?
O1 C32A 1.413(16) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.409(15) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.347(15) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.561(16) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
O2 C33 1.439(17) . ?
O2 C36 1.434(9) . ?
O2 C33A 1.439(12) . ?
O2 C36A 1.434(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.50(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.44(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.543(18) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
N1 C1 1.369(7) . ?
N1 C8 1.375(7) . ?
N1 C9 1.446(7) . ?
N3 C17 1.436(12) . ?
N3 C16 1.277(7) . ?
N3 C17A 1.440(11) . ?
C17 C18 1.391(14) . ?
C17 C22 1.399(13) . ?
C18 C19 1.388(14) . ?
C18 C23 1.496(15) . ?
C19 H19 0.9300 . ?
C19 C20 1.335(17) . ?
C20 H20 0.9300 . ?
C20 C21 1.342(17) . ?
C21 H21 0.9300 . ?
C21 C22 1.399(14) . ?
C22 C26 1.508(15) . ?
C23 H23 0.9800 . ?
C23 C24 1.537(16) . ?
C23 C25 1.544(17) . ?
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 1.512(16) . ?
C26 C28 1.516(16) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C1 C2 1.402(8) . ?
C2 C3 1.418(8) . ?
C2 C16 1.412(8) . ?
C3 C4 1.390(9) . ?
C3 C8 1.401(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(8) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10 1.512(16) . ?
C9 C10A 1.513(12) . ?
N2 C10 1.453(15) . ?
N2 C11 1.445(17) . ?
N2 C15 1.437(17) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.515(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.436(19) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.420(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.53(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 Si1 1.842(12) . ?
C37 Si1A 1.816(10) . ?
Si1 C38 1.849(15) . ?
Si1 C39 1.874(15) . ?
Si1 C40 1.889(15) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
Si1A C38A 1.846(13) . ?
Si1A C39A 1.872(14) . ?
Si1A C40A 1.889(13) . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
N2A C10A 1.447(12) . ?
N2A C11A 1.414(13) . ?
N2A C15A 1.393(13) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.516(16) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.435(16) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.425(15) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.527(16) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C17A C18A 1.390(13) . ?
C17A C22A 1.397(13) . ?
C18A C19A 1.390(13) . ?
C18A C23A 1.494(14) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.334(16) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.333(16) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.405(14) . ?
C22A C26A 1.505(15) . ?
C23A H23A 0.9800 . ?
C23A C24A 1.532(16) . ?
C23A C25A 1.541(16) . ?
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 1.514(16) . ?
C26A C28A 1.533(16) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.429(18) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C31A 1.315(19) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C31A C32A 1.551(19) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A C34A 1.50(2) . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C35A 1.458(16) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C36A 1.501(13) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 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 O2 79.96(16) . . ?
O1 Y1 N3 86.79(16) . . ?
O1 Y1 C1 155.37(17) . . ?
O2 Y1 N3 81.66(17) . . ?
O2 Y1 C1 88.94(17) . . ?
C1 Y1 N3 69.77(17) . . ?
C37 Y1 O1 103.2(2) . . ?
C37 Y1 O2 87.1(2) . . ?
C37 Y1 N3 163.5(2) . . ?
C37 Y1 C1 98.1(2) . . ?
C41 Y1 O1 86.69(19) . . ?
C41 Y1 O2 166.63(19) . . ?
C41 Y1 N3 98.3(2) . . ?
C41 Y1 C1 103.7(2) . . ?
C41 Y1 C37 95.4(2) . . ?
C43 Si2 C42 104.9(8) . . ?
C44 Si2 C42 105.6(8) . . ?
C44 Si2 C43 108.9(9) . . ?
C41 Si2 C42 112.4(7) . . ?
C41 Si2 C43 109.6(7) . . ?
C41 Si2 C44 115.0(8) . . ?
C41 Si2 C42A 110.5(10) . . ?
C41 Si2 C43A 114.9(12) . . ?
C41 Si2 C44A 114.8(12) . . ?
C42A Si2 C43A 104.7(11) . . ?
C42A Si2 C44A 106.5(12) . . ?
C44A Si2 C43A 104.6(13) . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C29 O1 Y1 119.9(6) . . ?
C29 O1 C32 105.8(8) . . ?
C32 O1 Y1 132.6(6) . . ?
C29A O1 Y1 123.2(8) . . ?
C32A O1 Y1 126.5(8) . . ?
C32A O1 C29A 109.8(11) . . ?
O1 C29 H29A 110.0 . . ?
O1 C29 H29B 110.0 . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 O1 108.7(10) . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
C29 C30 H30A 110.3 . . ?
C29 C30 H30B 110.3 . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 C29 106.9(11) . . ?
C31 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
C30 C31 H31A 111.0 . . ?
C30 C31 H31B 111.0 . . ?
C30 C31 C32 104.0(11) . . ?
H31A C31 H31B 109.0 . . ?
C32 C31 H31A 111.0 . . ?
C32 C31 H31B 111.0 . . ?
O1 C32 C31 99.3(10) . . ?
O1 C32 H32A 111.9 . . ?
O1 C32 H32B 111.9 . . ?
C31 C32 H32A 111.9 . . ?
C31 C32 H32B 111.9 . . ?
H32A C32 H32B 109.6 . . ?
C33 O2 Y1 125.8(16) . . ?
C36 O2 Y1 121.8(4) . . ?
C36 O2 C33 109.7(12) . . ?
C33A O2 Y1 121.8(9) . . ?
C36A O2 Y1 121.8(4) . . ?
C36A O2 C33A 107.2(8) . . ?
O2 C33 H33A 111.6 . . ?
O2 C33 H33B 111.6 . . ?
O2 C33 C34 100.7(18) . . ?
H33A C33 H33B 109.4 . . ?
C34 C33 H33A 111.6 . . ?
C34 C33 H33B 111.6 . . ?
C33 C34 H34A 110.3 . . ?
C33 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
C35 C34 C33 107.3(16) . . ?
C35 C34 H34A 110.3 . . ?
C35 C34 H34B 110.3 . . ?
C34 C35 H35A 110.3 . . ?
C34 C35 H35B 110.3 . . ?
C34 C35 C36 107.0(14) . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
O2 C36 C35 100.8(10) . . ?
O2 C36 H36A 111.6 . . ?
O2 C36 H36B 111.6 . . ?
C35 C36 H36A 111.6 . . ?
C35 C36 H36B 111.6 . . ?
H36A C36 H36B 109.4 . . ?
C1 N1 C8 112.1(5) . . ?
C1 N1 C9 125.3(5) . . ?
C8 N1 C9 122.6(5) . . ?
C17 N3 Y1 130.6(8) . . ?
C16 N3 Y1 110.6(4) . . ?
C16 N3 C17 118.6(9) . . ?
C16 N3 C17A 114.2(7) . . ?
C17A N3 Y1 134.5(6) . . ?
C18 C17 N3 119.7(11) . . ?
C18 C17 C22 122.9(11) . . ?
C22 C17 N3 117.2(12) . . ?
C17 C18 C23 121.5(12) . . ?
C19 C18 C17 115.7(12) . . ?
C19 C18 C23 122.8(13) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 C18 122.6(15) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.5(14) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(14) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 116.7(13) . . ?
C17 C22 C26 122.1(12) . . ?
C21 C22 C26 121.1(13) . . ?
C18 C23 H23 107.0 . . ?
C18 C23 C24 112.1(13) . . ?
C18 C23 C25 111.3(13) . . ?
C24 C23 H23 107.0 . . ?
C24 C23 C25 112.1(14) . . ?
C25 C23 H23 107.0 . . ?
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 105.9 . . ?
C22 C26 C27 116.0(14) . . ?
C22 C26 C28 114.1(14) . . ?
C27 C26 H26 105.9 . . ?
C27 C26 C28 108.2(15) . . ?
C28 C26 H26 105.9 . . ?
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 . . ?
N1 C1 Y1 143.2(4) . . ?
N1 C1 C2 104.9(5) . . ?
C2 C1 Y1 111.9(4) . . ?
C1 C2 C3 109.9(5) . . ?
C1 C2 C16 122.9(5) . . ?
C16 C2 C3 127.0(6) . . ?
C4 C3 C2 136.1(6) . . ?
C4 C3 C8 118.1(6) . . ?
C8 C3 C2 105.7(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(7) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.4(7) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(7) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 121.5 . . ?
C6 C7 C8 116.9(7) . . ?
C8 C7 H7 121.5 . . ?
N1 C8 C3 107.3(5) . . ?
N1 C8 C7 129.7(6) . . ?
C7 C8 C3 122.9(6) . . ?
N1 C9 H9AA 109.9 . . ?
N1 C9 H9AB 109.9 . . ?
N1 C9 H9BC 108.9 . . ?
N1 C9 H9BD 108.9 . . ?
N1 C9 C10 108.8(10) . . ?
N1 C9 C10A 113.4(7) . . ?
H9AA C9 H9AB 108.3 . . ?
H9BC C9 H9BD 107.7 . . ?
C10 C9 H9AA 109.9 . . ?
C10 C9 H9AB 109.9 . . ?
C10A C9 H9BC 108.9 . . ?
C10A C9 H9BD 108.9 . . ?
C11 N2 C10 110(2) . . ?
C15 N2 C10 110.0(16) . . ?
C15 N2 C11 100.4(17) . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
N2 C10 C9 113.0(16) . . ?
N2 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
N2 C11 C12 112.6(17) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.1(18) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 108.0 . . ?
C12 C13 H13B 108.0 . . ?
H13A C13 H13B 107.2 . . ?
C14 C13 C12 117.4(17) . . ?
C14 C13 H13A 108.0 . . ?
C14 C13 H13B 108.0 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C13 C14 C15 109.5(17) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
N2 C15 C14 107.9(17) . . ?
N2 C15 H15A 110.1 . . ?
N2 C15 H15B 110.1 . . ?
C14 C15 H15A 110.1 . . ?
C14 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
N3 C16 C2 124.7(6) . . ?
N3 C16 H16 117.6 . . ?
C2 C16 H16 117.6 . . ?
Y1 C37 H37C 101.5 . . ?
Y1 C37 H37D 101.5 . . ?
Y1 C37 H37A 103.6 . . ?
Y1 C37 H37B 103.6 . . ?
H37C C37 H37D 104.6 . . ?
H37A C37 H37B 105.3 . . ?
Si1 C37 Y1 134.4(7) . . ?
Si1 C37 H37A 103.6 . . ?
Si1 C37 H37B 103.6 . . ?
Si1A C37 Y1 141.8(6) . . ?
Si1A C37 H37C 101.5 . . ?
Si1A C37 H37D 101.5 . . ?
C37 Si1 C38 113.9(10) . . ?
C37 Si1 C39 111.3(10) . . ?
C37 Si1 C40 112.3(11) . . ?
C38 Si1 C39 107.9(12) . . ?
C38 Si1 C40 104.9(11) . . ?
C39 Si1 C40 106.1(12) . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Y1 C41 H41A 106.0 . . ?
Y1 C41 H41B 106.0 . . ?
Si2 C41 Y1 125.4(3) . . ?
Si2 C41 H41A 106.0 . . ?
Si2 C41 H41B 106.0 . . ?
H41A C41 H41B 106.3 . . ?
C37 Si1A C38A 111.3(8) . . ?
C37 Si1A C39A 111.4(8) . . ?
C37 Si1A C40A 111.3(8) . . ?
C38A Si1A C39A 108.2(9) . . ?
C38A Si1A C40A 107.3(9) . . ?
C39A Si1A C40A 107.2(9) . . ?
Si1A C38A H38D 109.5 . . ?
Si1A C38A H38E 109.5 . . ?
Si1A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
Si1A C39A H39D 109.5 . . ?
Si1A C39A H39E 109.5 . . ?
Si1A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
Si1A C40A H40D 109.5 . . ?
Si1A C40A H40E 109.5 . . ?
Si1A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C11A N2A C10A 114.5(13) . . ?
C15A N2A C10A 114.8(12) . . ?
C15A N2A C11A 115.1(10) . . ?
C9 C10A H10C 109.5 . . ?
C9 C10A H10D 109.5 . . ?
N2A C10A C9 110.8(11) . . ?
N2A C10A H10C 109.5 . . ?
N2A C10A H10D 109.5 . . ?
H10C C10A H10D 108.1 . . ?
N2A C11A H11C 109.1 . . ?
N2A C11A H11D 109.1 . . ?
N2A C11A C12A 112.3(12) . . ?
H11C C11A H11D 107.9 . . ?
C12A C11A H11C 109.1 . . ?
C12A C11A H11D 109.1 . . ?
C11A C12A H12C 109.2 . . ?
C11A C12A H12D 109.2 . . ?
H12C C12A H12D 107.9 . . ?
C13A C12A C11A 112.1(13) . . ?
C13A C12A H12C 109.2 . . ?
C13A C12A H12D 109.2 . . ?
C12A C13A H13C 110.3 . . ?
C12A C13A H13D 110.3 . . ?
H13C C13A H13D 108.5 . . ?
C14A C13A C12A 107.3(12) . . ?
C14A C13A H13C 110.3 . . ?
C14A C13A H13D 110.3 . . ?
C13A C14A H14C 109.1 . . ?
C13A C14A H14D 109.1 . . ?
C13A C14A C15A 112.4(12) . . ?
H14C C14A H14D 107.9 . . ?
C15A C14A H14C 109.1 . . ?
C15A C14A H14D 109.1 . . ?
N2A C15A C14A 113.0(12) . . ?
N2A C15A H15C 109.0 . . ?
N2A C15A H15D 109.0 . . ?
C14A C15A H15C 109.0 . . ?
C14A C15A H15D 109.0 . . ?
H15C C15A H15D 107.8 . . ?
C18A C17A N3 119.1(11) . . ?
C18A C17A C22A 120.3(10) . . ?
C22A C17A N3 120.5(11) . . ?
C17A C18A C19A 117.0(12) . . ?
C17A C18A C23A 121.6(11) . . ?
C19A C18A C23A 121.4(12) . . ?
C18A C19A H19A 118.3 . . ?
C20A C19A C18A 123.5(14) . . ?
C20A C19A H19A 118.3 . . ?
C19A C20A H20A 120.2 . . ?
C21A C20A C19A 119.6(13) . . ?
C21A C20A H20A 120.2 . . ?
C20A C21A H21A 119.2 . . ?
C20A C21A C22A 121.6(13) . . ?
C22A C21A H21A 119.2 . . ?
C17A C22A C21A 118.0(12) . . ?
C17A C22A C26A 121.7(11) . . ?
C21A C22A C26A 120.2(12) . . ?
C18A C23A H23A 108.0 . . ?
C18A C23A C24A 111.5(13) . . ?
C18A C23A C25A 109.8(11) . . ?
C24A C23A H23A 108.0 . . ?
C24A C23A C25A 111.5(13) . . ?
C25A C23A H23A 108.0 . . ?
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 107.9 . . ?
C22A C26A C27A 114.8(13) . . ?
C22A C26A C28A 110.3(13) . . ?
C27A C26A H26A 107.9 . . ?
C27A C26A C28A 107.7(14) . . ?
C28A C26A H26A 107.9 . . ?
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 . . ?
O1 C29A H29C 110.3 . . ?
O1 C29A H29D 110.3 . . ?
H29C C29A H29D 108.6 . . ?
C30A C29A O1 106.9(13) . . ?
C30A C29A H29C 110.3 . . ?
C30A C29A H29D 110.3 . . ?
C29A C30A H30C 109.9 . . ?
C29A C30A H30D 109.9 . . ?
H30C C30A H30D 108.3 . . ?
C31A C30A C29A 108.9(16) . . ?
C31A C30A H30C 109.9 . . ?
C31A C30A H30D 109.9 . . ?
C30A C31A H31C 110.0 . . ?
C30A C31A H31D 110.0 . . ?
C30A C31A C32A 108.6(16) . . ?
H31C C31A H31D 108.4 . . ?
C32A C31A H31C 110.0 . . ?
C32A C31A H31D 110.0 . . ?
O1 C32A C31A 101.1(13) . . ?
O1 C32A H32C 111.5 . . ?
O1 C32A H32D 111.5 . . ?
C31A C32A H32C 111.5 . . ?
C31A C32A H32D 111.5 . . ?
H32C C32A H32D 109.4 . . ?
O2 C33A H33C 110.9 . . ?
O2 C33A H33D 110.9 . . ?
O2 C33A C34A 104.2(12) . . ?
H33C C33A H33D 108.9 . . ?
C34A C33A H33C 110.9 . . ?
C34A C33A H33D 110.9 . . ?
C33A C34A H34C 109.6 . . ?
C33A C34A H34D 109.6 . . ?
H34C C34A H34D 108.2 . . ?
C35A C34A C33A 110.1(10) . . ?
C35A C34A H34C 109.6 . . ?
C35A C34A H34D 109.6 . . ?
C34A C35A H35C 111.4 . . ?
C34A C35A H35D 111.4 . . ?
C34A C35A C36A 101.7(10) . . ?
H35C C35A H35D 109.3 . . ?
C36A C35A H35C 111.4 . . ?
C36A C35A H35D 111.4 . . ?
O2 C36A C35A 106.5(8) . . ?
O2 C36A H36C 110.4 . . ?
O2 C36A H36D 110.4 . . ?
C35A C36A H36C 110.4 . . ?
C35A C36A H36D 110.4 . . ?
H36C C36A H36D 108.6 . . ?
Si2 C42A H42D 109.5 . . ?
Si2 C42A H42E 109.5 . . ?
Si2 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
Si2 C43A H43D 109.5 . . ?
Si2 C43A H43E 109.5 . . ?
Si2 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
Si2 C44A H44D 109.5 . . ?
Si2 C44A H44E 109.5 . . ?
Si2 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 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 C29 C30 -179.6(10) . . . . ?
Y1 O1 C32 C31 -165.4(8) . . . . ?
Y1 O1 C29A C30A -169.9(15) . . . . ?
Y1 O1 C32A C31A 158.6(14) . . . . ?
Y1 O2 C33 C34 122(2) . . . . ?
Y1 O2 C36 C35 -127.8(14) . . . . ?
Y1 O2 C33A C34A 169.1(13) . . . . ?
Y1 O2 C36A C35A 179.8(9) . . . . ?
Y1 N3 C17 C18 -81.1(15) . . . . ?
Y1 N3 C17 C22 94.6(14) . . . . ?
Y1 N3 C16 C2 -2.5(8) . . . . ?
Y1 N3 C17A C18A -84.8(10) . . . . ?
Y1 N3 C17A C22A 94.5(12) . . . . ?
Y1 C1 C2 C3 -177.8(4) . . . . ?
Y1 C1 C2 C16 -2.0(8) . . . . ?
Y1 C37 Si1 C38 -66.6(15) . . . . ?
Y1 C37 Si1 C39 55.6(17) . . . . ?
Y1 C37 Si1 C40 174.4(11) . . . . ?
Y1 C37 Si1A C38A -78.6(12) . . . . ?
Y1 C37 Si1A C39A 42.2(14) . . . . ?
Y1 C37 Si1A C40A 161.8(10) . . . . ?
C42 Si2 C41 Y1 -53.8(10) . . . . ?
C43 Si2 C41 Y1 62.4(10) . . . . ?
C44 Si2 C41 Y1 -174.7(11) . . . . ?
O1 C29 C30 C31 -14(2) . . . . ?
O1 C29A C30A C31A 12(3) . . . . ?
C29 O1 C32 C31 29.8(16) . . . . ?
C29 C30 C31 C32 33(2) . . . . ?
C30 C31 C32 O1 -39.3(18) . . . . ?
C32 O1 C29 C30 -12.4(17) . . . . ?
O2 C33 C34 C35 27(4) . . . . ?
O2 C33A C34A C35A -3(3) . . . . ?
C33 O2 C36 C35 34(3) . . . . ?
C33 C34 C35 C36 -7(4) . . . . ?
C34 C35 C36 O2 -15(3) . . . . ?
C36 O2 C33 C34 -39(4) . . . . ?
N1 C1 C2 C3 0.4(7) . . . . ?
N1 C1 C2 C16 176.2(6) . . . . ?
N1 C9 C10 N2 -170(2) . . . . ?
N1 C9 C10A N2A -164.1(13) . . . . ?
N3 C17 C18 C19 175.6(11) . . . . ?
N3 C17 C18 C23 -7.5(19) . . . . ?
N3 C17 C22 C21 -176.0(13) . . . . ?
N3 C17 C22 C26 5.5(19) . . . . ?
N3 C17A C18A C19A 179.2(12) . . . . ?
N3 C17A C18A C23A -2.9(12) . . . . ?
N3 C17A C22A C21A -179.7(11) . . . . ?
N3 C17A C22A C26A 3.2(18) . . . . ?
C17 N3 C16 C2 -179.0(9) . . . . ?
C17 C18 C19 C20 -0.5(14) . . . . ?
C17 C18 C23 C24 135.2(16) . . . . ?
C17 C18 C23 C25 -98.3(17) . . . . ?
C17 C22 C26 C27 -149.1(18) . . . . ?
C17 C22 C26 C28 84.1(19) . . . . ?
C18 C17 C22 C21 -1(2) . . . . ?
C18 C17 C22 C26 -179.0(12) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
C19 C18 C23 C24 -48.1(17) . . . . ?
C19 C18 C23 C25 78.4(15) . . . . ?
C19 C20 C21 C22 -2(2) . . . . ?
C20 C21 C22 C17 1(2) . . . . ?
C20 C21 C22 C26 179.6(14) . . . . ?
C21 C22 C26 C27 33(2) . . . . ?
C21 C22 C26 C28 -94.3(18) . . . . ?
C22 C17 C18 C19 0.2(17) . . . . ?
C22 C17 C18 C23 177.1(12) . . . . ?
C23 C18 C19 C20 -177.4(13) . . . . ?
C1 N1 C8 C3 1.0(7) . . . . ?
C1 N1 C8 C7 -177.1(6) . . . . ?
C1 N1 C9 C10 -101(2) . . . . ?
C1 N1 C9 C10A -103.7(15) . . . . ?
C1 C2 C3 C4 178.5(8) . . . . ?
C1 C2 C3 C8 0.1(7) . . . . ?
C1 C2 C16 N3 3.3(10) . . . . ?
C2 C3 C4 C5 -177.7(8) . . . . ?
C2 C3 C8 N1 -0.6(7) . . . . ?
C2 C3 C8 C7 177.6(6) . . . . ?
C3 C2 C16 N3 178.3(6) . . . . ?
C3 C4 C5 C6 0.1(14) . . . . ?
C4 C3 C8 N1 -179.4(6) . . . . ?
C4 C3 C8 C7 -1.1(10) . . . . ?
C4 C5 C6 C7 -0.4(14) . . . . ?
C5 C6 C7 C8 -0.1(12) . . . . ?
C6 C7 C8 N1 178.7(7) . . . . ?
C6 C7 C8 C3 0.9(10) . . . . ?
C8 N1 C1 Y1 176.4(5) . . . . ?
C8 N1 C1 C2 -0.9(6) . . . . ?
C8 N1 C9 C10 81(2) . . . . ?
C8 N1 C9 C10A 78.0(16) . . . . ?
C8 C3 C4 C5 0.6(11) . . . . ?
C9 N1 C1 Y1 -2.1(10) . . . . ?
C9 N1 C1 C2 -179.3(5) . . . . ?
C9 N1 C8 C3 179.5(5) . . . . ?
C9 N1 C8 C7 1.4(10) . . . . ?
N2 C11 C12 C13 50(3) . . . . ?
C10 N2 C11 C12 176(2) . . . . ?
C10 N2 C15 C14 -171(2) . . . . ?
C11 N2 C10 C9 -80(4) . . . . ?
C11 N2 C15 C14 74(2) . . . . ?
C11 C12 C13 C14 -37(4) . . . . ?
C12 C13 C14 C15 43(3) . . . . ?
C13 C14 C15 N2 -63(3) . . . . ?
C15 N2 C10 C9 170(3) . . . . ?
C15 N2 C11 C12 -69(2) . . . . ?
C16 N3 C17 C18 94.7(14) . . . . ?
C16 N3 C17 C22 -89.7(14) . . . . ?
C16 N3 C17A C18A 85.0(9) . . . . ?
C16 N3 C17A C22A -95.7(12) . . . . ?
C16 C2 C3 C4 3.0(13) . . . . ?
C16 C2 C3 C8 -175.4(6) . . . . ?
N2A C11A C12A C13A 53.8(19) . . . . ?
C10A N2A C11A C12A 177.7(13) . . . . ?
C10A N2A C15A C14A -178.7(16) . . . . ?
C11A N2A C10A C9 -68(2) . . . . ?
C11A N2A C15A C14A 45(2) . . . . ?
C11A C12A C13A C14A -59.6(19) . . . . ?
C12A C13A C14A C15A 58.5(19) . . . . ?
C13A C14A C15A N2A -52(2) . . . . ?
C15A N2A C10A C9 156.1(18) . . . . ?
C15A N2A C11A C12A -46(2) . . . . ?
C17A N3 C16 C2 -174.7(9) . . . . ?
C17A C18A C19A C20A 0.3(18) . . . . ?
C17A C18A C23A C24A 139.8(13) . . . . ?
C17A C18A C23A C25A -96.1(14) . . . . ?
C17A C22A C26A C27A -143.1(17) . . . . ?
C17A C22A C26A C28A 95.0(17) . . . . ?
C18A C17A C22A C21A -0.4(16) . . . . ?
C18A C17A C22A C26A -177.5(10) . . . . ?
C18A C19A C20A C21A 0(2) . . . . ?
C19A C18A C23A C24A -42.3(16) . . . . ?
C19A C18A C23A C25A 81.8(15) . . . . ?
C19A C20A C21A C22A -1(2) . . . . ?
C20A C21A C22A C17A 1(2) . . . . ?
C20A C21A C22A C26A 178.0(13) . . . . ?
C21A C22A C26A C27A 40(2) . . . . ?
C21A C22A C26A C28A -82.1(17) . . . . ?
C22A C17A C18A C19A -0.1(12) . . . . ?
C22A C17A C18A C23A 177.8(12) . . . . ?
C23A C18A C19A C20A -177.6(13) . . . . ?
C29A O1 C32A C31A -14(2) . . . . ?
C29A C30A C31A C32A -21(3) . . . . ?
C30A C31A C32A O1 22(3) . . . . ?
C32A O1 C29A C30A 3(3) . . . . ?
C33A O2 C36A C35A -33.0(17) . . . . ?
C33A C34A C35A C36A -16(2) . . . . ?
C34A C35A C36A O2 29.5(15) . . . . ?
C36A O2 C33A C34A 22(2) . . . . ?
C42A Si2 C41 Y1 -74.8(14) . . . . ?
C43A Si2 C41 Y1 43.4(15) . . . . ?
C44A Si2 C41 Y1 164.8(15) . . . . ?

