# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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data_XII2YR2cation
_database_code_depnum_ccdc_archive 'CCDC 2247081'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2023-04-08 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2023-04-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H82 N6 O Si2 Y, B C24 F20, 2[C6H14]'
_chemical_formula_sum            'C85 H110 B F20 N6 O Si2 Y'
_chemical_formula_weight         1767.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9761(18)
_cell_length_b                   20.274(4)
_cell_length_c                   21.922(4)
_cell_angle_alpha                89.741(3)
_cell_angle_beta                 88.847(3)
_cell_angle_gamma                83.127(3)
_cell_volume                     4401.0(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6106
_cell_measurement_temperature    100
_cell_measurement_theta_max      18.81
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.7129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0843 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.8270.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1464
_diffrn_reflns_av_unetI/netI     0.2600
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42343
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.858
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7281
_reflns_number_total             17925
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         17925
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.1826
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      0.842
_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)+(0.0455P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C22 \\sim C22-C21 \\sim C21-C23 \\sim C21A-C23A \\sim C23A-C22A \\sim
C22A-C23A
 with sigma of 0.005
 C20-C21 \\sim C20-C22 \\sim C20-C23 \\sim C20-C21A \\sim C20-C23A \\sim
C20-C22A
 with sigma of 0.005
 C61-C60 \\sim C61-C60A \\sim C57-C58 \\sim C57-C58A
 with sigma of 0.005
 C58-C59 \\sim C58A-C59A \\sim C59-C60 \\sim C59A-C60A
 with sigma of 0.005
 C56-C61 \\sim C56-C61A
 with sigma of 0.005
 C60A-C61A \\sim C60-C61
 with sigma of 0.005
 C61A-C61 \\sim C58A-C58
 with sigma of 0.005
 F10-C61 \\sim F10-C61A
 with sigma of 0.005
 C16A-C19A \\sim C16A-C17A \\sim C16A-C18A \\sim C16-C17 \\sim C16-C19 \\sim
C16-C18
 with sigma of 0.005
 C19A-C18A \\sim C18A-C17A \\sim C17A-C19A \\sim C17-C19 \\sim C19-C18 \\sim
C18-C17
 with sigma of 0.005
 C2-C16A \\sim C2-C16
 with sigma of 0.005
 Si1-C45 \\sim Si1-C43 \\sim Si1-C44 \\sim Si1A-C45A \\sim Si1A-C43A \\sim
Si1A-C44A
 with sigma of 0.005
 C45-C44 \\sim C44-C43 \\sim C43-C45 \\sim C45A-C44A \\sim C44A-C43A \\sim
C43A-C45A
 with sigma of 0.005
 Si1-C42 \\sim Si1-Si1A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C23) = Uanis(C22A)
Uanis(C22) = Uanis(C21A)
Uanis(C21) = Uanis(C23A)
Uanis(F9A) = Uanis(F9) = Uanis(F6) = Uanis(F8) = Uanis(F8A) = Uanis(F7) =
Uanis(F7A) = Uanis(F10)
Uanis(C59A) = Uanis(C59)
Uanis(C60) = Uanis(C60A)
Uanis(C58) = Uanis(C58A)
Uanis(C61) = Uanis(C61A)
Uanis(C16) = Uanis(C16A)
Uanis(C18) = Uanis(C17) = Uanis(C17A)
Uanis(C19) = Uanis(C18A) = Uanis(C19A)
Uanis(C45) = Uanis(C44A) = Uanis(C44)
Uanis(C43) = Uanis(C45A) = Uanis(C43A)
Uanis(Si1A) = Uanis(Si1)
4. Others
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(C58A)=Sof(C59A)=Sof(C60A)=Sof(C61A)=1-FVAR(2)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(C58)=Sof(C59)=Sof(C60)=Sof(C61)=FVAR(2)
 Sof(C16A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(3)
 Sof(C16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(3)
 Sof(Si1A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=
 Sof(H44E)=Sof(H44F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(4)
 Sof(Si1)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C36(H36), C39(H39)
5.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C46(H46A,H46B)
5.c Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C21A(H21D,
 H21E,H21F), C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F), C43A(H43D,H43E,H43F),
 C44A(H44D,H44E,H44F), C45A(H45D,H45E,H45F)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C8(H8), C25(H25), C26(H26), C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 -0.07659(5) 0.81517(2) 0.27524(2) 0.02336(13) Uani 1 1 d . . . . .
Si2 Si -0.37501(15) 0.79521(8) 0.18649(7) 0.0447(4) Uani 1 1 d . . . . .
O1 O 0.0340(3) 0.79503(14) 0.17645(13) 0.0256(8) Uani 1 1 d . . . . .
N1 N 0.0523(4) 0.71129(17) 0.26888(16) 0.0261(9) Uani 1 1 d . . . . .
N2 N -0.0015(3) 0.91052(16) 0.23383(16) 0.0219(9) Uani 1 1 d . . . . .
N3 N 0.1952(4) 0.67818(18) 0.35450(17) 0.0304(10) Uani 1 1 d . . . . .
N4 N 0.0053(4) 0.63632(17) 0.35026(17) 0.0292(10) Uani 1 1 d . . . . .
N5 N 0.0720(4) 0.99138(18) 0.30314(17) 0.0293(10) Uani 1 1 d . . . . .
N6 N -0.1179(4) 1.02063(18) 0.25723(18) 0.0336(10) Uani 1 1 d . . . . .
C1 C 0.2538(5) 0.6580(3) 0.1027(2) 0.0492(15) Uani 1 1 d . . . . .
H1 H 0.299694 0.647590 0.064901 0.059 Uiso 1 1 calc R U . . .
C2 C 0.2686(6) 0.6125(3) 0.1496(3) 0.0551(17) Uani 1 1 d D . . . .
C3 C 0.2019(5) 0.6291(2) 0.2051(2) 0.0419(14) Uani 1 1 d . . . . .
H3 H 0.212026 0.598335 0.237920 0.050 Uiso 1 1 calc R U . . .
C4 C 0.1215(5) 0.6890(2) 0.2137(2) 0.0281(12) Uani 1 1 d . . . . .
C5 C 0.0610(4) 0.9095(2) 0.1752(2) 0.0251(11) Uani 1 1 d . . . . .
C6 C 0.1095(4) 0.9635(2) 0.1458(2) 0.0319(12) Uani 1 1 d . . . . .
H6 H 0.097322 1.005781 0.165028 0.038 Uiso 1 1 calc R U . . .
C7 C 0.1757(5) 0.9568(3) 0.0888(2) 0.0368(13) Uani 1 1 d . . . . .
C8 C 0.1889(5) 0.8959(2) 0.0601(2) 0.0353(13) Uani 1 1 d . . . . .
H8 H 0.231714 0.891607 0.021007 0.042 Uiso 1 1 calc R U . . .
C9 C 0.1503(5) 0.7711(2) 0.0576(2) 0.0393(14) Uani 1 1 d . . . . .
C10 C 0.1735(5) 0.7190(2) 0.1088(2) 0.0365(13) Uani 1 1 d . . . . .
C11 C 0.1111(4) 0.7334(2) 0.1645(2) 0.0248(11) Uani 1 1 d . . . . .
C12 C 0.0794(4) 0.8491(2) 0.1439(2) 0.0248(11) Uani 1 1 d . . . . .
C13 C 0.1411(5) 0.8400(2) 0.0871(2) 0.0304(12) Uani 1 1 d . . . . .
C14 C 0.2659(6) 0.7624(3) 0.0091(2) 0.0665(19) Uani 1 1 d . . . . .
H14A H 0.351741 0.767463 0.028447 0.100 Uiso 1 1 calc R U . . .
H14B H 0.270649 0.718019 -0.008992 0.100 Uiso 1 1 calc R U . . .
H14C H 0.248442 0.796091 -0.022852 0.100 Uiso 1 1 calc R U . . .
C15 C 0.0161(6) 0.7632(3) 0.0275(2) 0.0577(17) Uani 1 1 d . . . . .
H15A H 0.021504 0.719229 0.008595 0.087 Uiso 1 1 calc R U . . .
H15B H -0.056674 0.767737 0.058437 0.087 Uiso 1 1 calc R U . . .
H15C H -0.002443 0.797565 -0.003802 0.087 Uiso 1 1 calc R U . . .
C20 C 0.2349(4) 1.0169(2) 0.0604(2) 0.0484(15) Uani 1 1 d D . . . .
C24 C 0.0839(5) 0.6759(2) 0.3209(2) 0.0231(11) Uani 1 1 d . . . . .
C25 C 0.1840(5) 0.6393(2) 0.4061(2) 0.0306(12) Uani 1 1 d . . . . .
H25 H 0.247875 0.632459 0.437691 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0671(5) 0.6131(2) 0.4034(2) 0.0315(12) Uani 1 1 d . . . . .
H26 H 0.033235 0.584075 0.432539 0.038 Uiso 1 1 calc R U . . .
C27 C 0.3091(5) 0.7164(3) 0.3408(3) 0.0461(15) Uani 1 1 d . . . . .
H27 H 0.285599 0.743085 0.303198 0.055 Uiso 1 1 calc R U . . .
C28 C 0.4350(5) 0.6696(3) 0.3256(3) 0.070(2) Uani 1 1 d . . . . .
H28A H 0.510087 0.695396 0.316563 0.106 Uiso 1 1 calc R U . . .
H28B H 0.457606 0.640227 0.360455 0.106 Uiso 1 1 calc R U . . .
H28C H 0.418837 0.642902 0.289930 0.106 Uiso 1 1 calc R U . . .
C29 C 0.3282(5) 0.7653(3) 0.3911(3) 0.0605(18) Uani 1 1 d . . . . .
H29A H 0.404462 0.789647 0.380373 0.091 Uiso 1 1 calc R U . . .
H29B H 0.245985 0.796635 0.395932 0.091 Uiso 1 1 calc R U . . .
H29C H 0.346387 0.741110 0.429404 0.091 Uiso 1 1 calc R U . . .
C30 C -0.1217(5) 0.6161(3) 0.3259(3) 0.0514(16) Uani 1 1 d . . . . .
H30 H -0.168578 0.655037 0.303432 0.062 Uiso 1 1 calc R U . . .
C31 C -0.2148(5) 0.5980(3) 0.3756(3) 0.0668(19) Uani 1 1 d . . . . .
H31A H -0.297021 0.585044 0.357832 0.100 Uiso 1 1 calc R U . . .
H31B H -0.170094 0.560808 0.399215 0.100 Uiso 1 1 calc R U . . .
H31C H -0.238324 0.636306 0.402530 0.100 Uiso 1 1 calc R U . . .
C32 C -0.0903(7) 0.5595(3) 0.2805(3) 0.105(3) Uani 1 1 d . . . . .
H32A H -0.174817 0.546741 0.264835 0.158 Uiso 1 1 calc R U . . .
H32B H -0.035288 0.573921 0.246545 0.158 Uiso 1 1 calc R U . . .
H32C H -0.040471 0.521258 0.300888 0.158 Uiso 1 1 calc R U . . .
C33 C -0.0148(5) 0.9710(2) 0.2632(2) 0.0261(12) Uani 1 1 d . . . . .
C34 C 0.0243(5) 1.0549(2) 0.3231(2) 0.0395(14) Uani 1 1 d . . . . .
H34 H 0.065697 1.080667 0.351704 0.047 Uiso 1 1 calc R U . . .
C35 C -0.0931(5) 1.0730(2) 0.2938(2) 0.0417(14) Uani 1 1 d . . . . .
H35 H -0.148340 1.114377 0.297727 0.050 Uiso 1 1 calc R U . . .
C36 C 0.2013(5) 0.9528(2) 0.3212(2) 0.0312(12) Uani 1 1 d . . . . .
H36 H 0.194089 0.904903 0.312968 0.037 Uiso 1 1 calc R U . . .
C37 C 0.3185(5) 0.9723(2) 0.2826(2) 0.0453(15) Uani 1 1 d . . . . .
H37A H 0.402466 0.946322 0.295342 0.068 Uiso 1 1 calc R U . . .
H37B H 0.303120 0.963548 0.239571 0.068 Uiso 1 1 calc R U . . .
H37C H 0.325403 1.019749 0.288112 0.068 Uiso 1 1 calc R U . . .
C38 C 0.2248(5) 0.9595(2) 0.3888(2) 0.0466(15) Uani 1 1 d . . . . .
H38A H 0.310523 0.933621 0.399399 0.070 Uiso 1 1 calc R U . . .
H38B H 0.228066 1.006352 0.398763 0.070 Uiso 1 1 calc R U . . .
H38C H 0.150852 0.942850 0.412094 0.070 Uiso 1 1 calc R U . . .
C39 C -0.2337(5) 1.0179(2) 0.2166(3) 0.0421(14) Uani 1 1 d . . . . .
H39 H -0.233092 0.970886 0.202723 0.051 Uiso 1 1 calc R U . . .
C40 C -0.2212(5) 1.0611(3) 0.1606(2) 0.0583(17) Uani 1 1 d . . . . .
H40A H -0.298894 1.058485 0.134365 0.087 Uiso 1 1 calc R U . . .
H40B H -0.218999 1.107269 0.173181 0.087 Uiso 1 1 calc R U . . .
H40C H -0.137820 1.045521 0.137930 0.087 Uiso 1 1 calc R U . . .
C41 C -0.3642(5) 1.0376(3) 0.2515(3) 0.0573(17) Uani 1 1 d . . . . .
H41A H -0.440590 1.035704 0.224451 0.086 Uiso 1 1 calc R U . . .
H41B H -0.371425 1.007018 0.285864 0.086 Uiso 1 1 calc R U . . .
H41C H -0.365295 1.082964 0.267006 0.086 Uiso 1 1 calc R U . . .
C42 C -0.0446(5) 0.8298(3) 0.3820(2) 0.0456(15) Uani 1 1 d . . . . .
H42A H -0.009387 0.785365 0.397759 0.055 Uiso 1 1 calc R U . A 1
H42B H 0.030253 0.857511 0.384864 0.055 Uiso 1 1 calc R U . A 1
C46 C -0.3131(5) 0.8152(3) 0.2613(2) 0.0453(14) Uani 1 1 d . . . . .
H46A H -0.345078 0.783400 0.291021 0.054 Uiso 1 1 calc R U . . .
H46B H -0.357613 0.859863 0.272614 0.054 Uiso 1 1 calc R U . . .
C47 C -0.5627(5) 0.7948(3) 0.1824(3) 0.0705(19) Uani 1 1 d . . . . .
H47A H -0.586531 0.783631 0.140877 0.106 Uiso 1 1 calc R U . . .
H47B H -0.591411 0.761668 0.211021 0.106 Uiso 1 1 calc R U . . .
H47C H -0.608258 0.838826 0.193255 0.106 Uiso 1 1 calc R U . . .
C48 C -0.2940(6) 0.7113(3) 0.1625(2) 0.0605(17) Uani 1 1 d . . . . .
H48A H -0.327142 0.700548 0.122378 0.091 Uiso 1 1 calc R U . . .
H48B H -0.195799 0.711305 0.160079 0.091 Uiso 1 1 calc R U . . .
H48C H -0.316539 0.678077 0.192362 0.091 Uiso 1 1 calc R U . . .
C49 C -0.3300(5) 0.8571(3) 0.1281(2) 0.0564(17) Uani 1 1 d . . . . .
H49A H -0.363748 0.845801 0.088261 0.085 Uiso 1 1 calc R U . . .
H49B H -0.371015 0.901668 0.139957 0.085 Uiso 1 1 calc R U . . .
H49C H -0.231589 0.856264 0.125488 0.085 Uiso 1 1 calc R U . . .
Si1 Si -0.1714(5) 0.8637(4) 0.4371(6) 0.0409(10) Uani 0.683(13) 1 d D . P B 1
C16 C 0.3690(9) 0.5472(3) 0.1451(3) 0.073(3) Uani 0.807(13) 1 d D . P C 1
C17 C 0.4387(11) 0.5384(4) 0.0821(3) 0.088(3) Uani 0.807(13) 1 d D . P C 1
H17A H 0.494082 0.574511 0.074826 0.132 Uiso 0.807(13) 1 calc R U P C 1
H17B H 0.496256 0.495684 0.080711 0.132 Uiso 0.807(13) 1 calc R U P C 1
H17C H 0.370181 0.539285 0.050598 0.132 Uiso 0.807(13) 1 calc R U P C 1
C18 C 0.2823(11) 0.4904(3) 0.1562(3) 0.088(3) Uani 0.807(13) 1 d D . P C 1
H18A H 0.237589 0.495817 0.196409 0.132 Uiso 0.807(13) 1 calc R U P C 1
H18B H 0.213957 0.491333 0.124632 0.132 Uiso 0.807(13) 1 calc R U P C 1
H18C H 0.340031 0.447732 0.154744 0.132 Uiso 0.807(13) 1 calc R U P C 1
C19 C 0.4786(9) 0.5431(5) 0.1941(4) 0.096(4) Uani 0.807(13) 1 d D . P C 1
H19A H 0.435427 0.548700 0.234606 0.145 Uiso 0.807(13) 1 calc R U P C 1
H19B H 0.533578 0.499782 0.191821 0.145 Uiso 0.807(13) 1 calc R U P C 1
H19C H 0.536279 0.578401 0.186999 0.145 Uiso 0.807(13) 1 calc R U P C 1
C21 C 0.3507(6) 1.0331(3) 0.1009(3) 0.059(2) Uani 0.862(6) 1 d D . P D 1
H21A H 0.419726 0.994523 0.102821 0.088 Uiso 0.862(6) 1 calc R U P D 1
H21B H 0.390881 1.071083 0.083627 0.088 Uiso 0.862(6) 1 calc R U P D 1
H21C H 0.315384 1.044211 0.142116 0.088 Uiso 0.862(6) 1 calc R U P D 1
C22 C 0.1287(6) 1.0775(3) 0.0580(4) 0.094(3) Uani 0.862(6) 1 d D . P D 1
H22A H 0.091057 1.087233 0.099080 0.142 Uiso 0.862(6) 1 calc R U P D 1
H22B H 0.170497 1.115846 0.042610 0.142 Uiso 0.862(6) 1 calc R U P D 1
H22C H 0.056281 1.068530 0.030816 0.142 Uiso 0.862(6) 1 calc R U P D 1
C23 C 0.2933(8) 1.0020(3) -0.0040(2) 0.090(3) Uani 0.862(6) 1 d D . P D 1
H23A H 0.361561 0.963082 -0.002753 0.135 Uiso 0.862(6) 1 calc R U P D 1
H23B H 0.220654 0.993113 -0.031146 0.135 Uiso 0.862(6) 1 calc R U P D 1
H23C H 0.334870 1.040429 -0.019352 0.135 Uiso 0.862(6) 1 calc R U P D 1
C43 C -0.104(2) 0.8832(8) 0.5142(9) 0.0575(18) Uani 0.683(13) 1 d D . P B 1
H43A H -0.179310 0.901243 0.541028 0.086 Uiso 0.683(13) 1 calc R U P B 1
H43B H -0.058483 0.842428 0.532182 0.086 Uiso 0.683(13) 1 calc R U P B 1
H43C H -0.040057 0.915923 0.509278 0.086 Uiso 0.683(13) 1 calc R U P B 1
C44 C -0.3050(9) 0.8064(5) 0.4496(4) 0.063(2) Uani 0.683(13) 1 d D . P B 1
H44A H -0.372139 0.826022 0.479626 0.095 Uiso 0.683(13) 1 calc R U P B 1
H44B H -0.349291 0.799848 0.411003 0.095 Uiso 0.683(13) 1 calc R U P B 1
H44C H -0.262931 0.763427 0.464839 0.095 Uiso 0.683(13) 1 calc R U P B 1
C45 C -0.2562(11) 0.9441(4) 0.4043(4) 0.063(2) Uani 0.683(13) 1 d D . P B 1
H45A H -0.325827 0.963982 0.433093 0.095 Uiso 0.683(13) 1 calc R U P B 1
H45B H -0.188823 0.974918 0.397287 0.095 Uiso 0.683(13) 1 calc R U P B 1
H45C H -0.297877 0.935174 0.365586 0.095 Uiso 0.683(13) 1 calc R U P B 1
Si1A Si -0.1850(13) 0.8551(10) 0.4358(13) 0.0409(10) Uani 0.317(13) 1 d D . P B
2
C16A C 0.300(3) 0.5357(5) 0.1392(12) 0.073(3) Uani 0.193(13) 1 d D . P C 2
C17A C 0.347(4) 0.5202(15) 0.0728(12) 0.088(3) Uani 0.193(13) 1 d D . P C 2
H17D H 0.417021 0.547849 0.060953 0.132 Uiso 0.193(13) 1 calc R U P C 2
H17E H 0.382549 0.473215 0.069347 0.132 Uiso 0.193(13) 1 calc R U P C 2
H17F H 0.269545 0.529735 0.045723 0.132 Uiso 0.193(13) 1 calc R U P C 2
C18A C 0.190(4) 0.4916(15) 0.1564(16) 0.096(4) Uani 0.193(13) 1 d D . P C 2
H18D H 0.158900 0.500818 0.198552 0.145 Uiso 0.193(13) 1 calc R U P C 2
H18E H 0.113419 0.501285 0.128945 0.145 Uiso 0.193(13) 1 calc R U P C 2
H18F H 0.226423 0.444765 0.152569 0.145 Uiso 0.193(13) 1 calc R U P C 2
C19A C 0.421(3) 0.5169(19) 0.1809(15) 0.096(4) Uani 0.193(13) 1 d D . P C 2
H19D H 0.393833 0.526433 0.223440 0.145 Uiso 0.193(13) 1 calc R U P C 2
H19E H 0.452737 0.469416 0.176570 0.145 Uiso 0.193(13) 1 calc R U P C 2
H19F H 0.494829 0.542823 0.169330 0.145 Uiso 0.193(13) 1 calc R U P C 2
C21A C 0.3883(9) 1.008(2) 0.049(2) 0.094(3) Uani 0.138(6) 1 d D . P D 2
H21D H 0.414210 0.968245 0.024535 0.142 Uiso 0.138(6) 1 calc R U P D 2
H21E H 0.414362 1.047108 0.027179 0.142 Uiso 0.138(6) 1 calc R U P D 2
H21F H 0.434213 1.003737 0.088216 0.142 Uiso 0.138(6) 1 calc R U P D 2
C22A C 0.204(5) 1.0802(10) 0.0988(14) 0.090(3) Uani 0.138(6) 1 d D . P D 2
H22D H 0.107083 1.088490 0.107646 0.135 Uiso 0.138(6) 1 calc R U P D 2
H22E H 0.253144 1.074657 0.137231 0.135 Uiso 0.138(6) 1 calc R U P D 2
H22F H 0.233293 1.118028 0.076195 0.135 Uiso 0.138(6) 1 calc R U P D 2
C23A C 0.166(4) 1.0295(18) -0.0014(10) 0.059(2) Uani 0.138(6) 1 d D . P D 2
H23D H 0.067711 1.035131 0.004886 0.088 Uiso 0.138(6) 1 calc R U P D 2
H23E H 0.194097 1.069759 -0.020008 0.088 Uiso 0.138(6) 1 calc R U P D 2
H23F H 0.192108 0.991511 -0.028393 0.088 Uiso 0.138(6) 1 calc R U P D 2
C43A C -0.117(5) 0.8820(15) 0.510(2) 0.0575(18) Uani 0.317(13) 1 d D . P B 2
H43D H -0.192764 0.895358 0.538819 0.086 Uiso 0.317(13) 1 calc R U P B 2
H43E H -0.058360 0.844901 0.528060 0.086 Uiso 0.317(13) 1 calc R U P B 2
H43F H -0.065769 0.919564 0.503202 0.086 Uiso 0.317(13) 1 calc R U P B 2
C44A C -0.259(2) 0.7749(8) 0.4500(10) 0.063(2) Uani 0.317(13) 1 d D . P B 2
H44D H -0.336405 0.782966 0.478597 0.095 Uiso 0.317(13) 1 calc R U P B 2
H44E H -0.289830 0.758241 0.411392 0.095 Uiso 0.317(13) 1 calc R U P B 2
H44F H -0.190734 0.741977 0.467407 0.095 Uiso 0.317(13) 1 calc R U P B 2
C45A C -0.327(2) 0.9201(9) 0.4131(8) 0.0575(18) Uani 0.317(13) 1 d D . P B 2
H45D H -0.392687 0.927529 0.446973 0.086 Uiso 0.317(13) 1 calc R U P B 2
H45E H -0.290488 0.961784 0.403336 0.086 Uiso 0.317(13) 1 calc R U P B 2
H45F H -0.371580 0.904858 0.377263 0.086 Uiso 0.317(13) 1 calc R U P B 2
F1 F 0.6341(2) 0.33721(12) 0.47793(11) 0.0322(7) Uani 1 1 d . . . . .
F2 F 0.4511(2) 0.42655(12) 0.53102(12) 0.0370(7) Uani 1 1 d . . . . .
F3 F 0.2704(3) 0.50451(13) 0.46312(13) 0.0457(8) Uani 1 1 d . . . . .
F4 F 0.2769(3) 0.49056(14) 0.33861(13) 0.0635(9) Uani 1 1 d . . . . .
F5 F 0.4606(3) 0.40335(13) 0.28440(13) 0.0605(9) Uani 1 1 d . . . . .
F6 F 0.7305(3) 0.43547(14) 0.29167(13) 0.0654(6) Uani 1 1 d . . . . .
F10 F 0.7175(3) 0.20665(14) 0.24794(12) 0.0654(6) Uani 1 1 d D . . . .
F11 F 0.9222(3) 0.21521(12) 0.33934(13) 0.0464(8) Uani 1 1 d . . . . .
F12 F 1.1702(3) 0.22371(15) 0.37858(15) 0.0659(10) Uani 1 1 d . . . . .
F13 F 1.2293(3) 0.33386(16) 0.43847(16) 0.0744(11) Uani 1 1 d . . . . .
F14 F 1.0308(3) 0.43767(14) 0.45631(13) 0.0543(9) Uani 1 1 d . . . . .
F15 F 0.7834(3) 0.43106(13) 0.41886(12) 0.0402(7) Uani 1 1 d . . . . .
F16 F 0.4639(3) 0.25685(13) 0.29482(13) 0.0525(8) Uani 1 1 d . . . . .
F17 F 0.3658(3) 0.14262(13) 0.32191(14) 0.0549(9) Uani 1 1 d . . . . .
F18 F 0.4640(3) 0.06593(13) 0.41673(14) 0.0543(9) Uani 1 1 d . . . . .
F19 F 0.6735(3) 0.10409(13) 0.48173(13) 0.0498(8) Uani 1 1 d . . . . .
F20 F 0.7812(3) 0.21294(12) 0.45304(11) 0.0356(7) Uani 1 1 d . . . . .
C50 C 0.5645(5) 0.3677(2) 0.3779(2) 0.0287(12) Uani 1 1 d . . . . .
C51 C 0.5475(5) 0.3757(2) 0.4408(2) 0.0264(12) Uani 1 1 d . . . . .
C52 C 0.4549(5) 0.4208(2) 0.4694(2) 0.0268(12) Uani 1 1 d . . . . .
C53 C 0.3633(5) 0.4603(2) 0.4351(2) 0.0326(12) Uani 1 1 d . . . . .
C54 C 0.3694(6) 0.4530(2) 0.3727(3) 0.0410(14) Uani 1 1 d . . . . .
C55 C 0.4651(5) 0.4075(2) 0.3458(2) 0.0383(13) Uani 1 1 d . . . . .
C56 C 0.7163(6) 0.3207(2) 0.2764(2) 0.0418(14) Uani 1 1 d D . . . .
C57 C 0.7407(6) 0.3819(3) 0.2532(2) 0.0558(17) Uani 1 1 d D . . . .
C62 C 0.8349(5) 0.3213(2) 0.37808(19) 0.0273(12) Uani 1 1 d . . . . .
C63 C 0.8739(6) 0.3771(2) 0.4080(2) 0.0357(13) Uani 1 1 d . . . . .
C64 C 1.0024(6) 0.3819(3) 0.4273(2) 0.0383(14) Uani 1 1 d . . . . .
C65 C 1.1025(6) 0.3300(3) 0.4187(3) 0.0457(15) Uani 1 1 d . . . . .
C66 C 1.0727(6) 0.2747(3) 0.3884(3) 0.0433(15) Uani 1 1 d . . . . .
C67 C 0.9440(5) 0.2716(2) 0.3695(2) 0.0323(13) Uani 1 1 d . . . . .
C68 C 0.6322(5) 0.2408(2) 0.3701(2) 0.0271(12) Uani 1 1 d . . . . .
C69 C 0.5225(5) 0.2194(2) 0.3415(2) 0.0347(13) Uani 1 1 d . . . . .
C70 C 0.4665(5) 0.1621(2) 0.3538(2) 0.0360(13) Uani 1 1 d . . . . .
C71 C 0.5168(5) 0.1230(2) 0.4020(2) 0.0373(13) Uani 1 1 d . . . . .
C72 C 0.6225(5) 0.1415(2) 0.4346(2) 0.0321(12) Uani 1 1 d . . . . .
C73 C 0.6783(5) 0.1989(2) 0.4181(2) 0.0284(12) Uani 1 1 d . . . . .
B1 B 0.6847(6) 0.3123(3) 0.3512(2) 0.0349(16) Uani 1 1 d . . . . .
F7 F 0.8254(6) 0.4535(3) 0.1766(2) 0.0654(6) Uani 0.655(4) 1 d . . P E 1
F8 F 0.8718(7) 0.3500(2) 0.0980(2) 0.0654(6) Uani 0.655(4) 1 d . . P E 1
F9 F 0.8280(7) 0.2251(2) 0.1362(2) 0.0654(6) Uani 0.655(4) 1 d . . P E 1
C58 C 0.7995(14) 0.3917(6) 0.1962(3) 0.064(6) Uani 0.655(4) 1 d D . P E 1
C59 C 0.8237(12) 0.3410(4) 0.1551(5) 0.066(4) Uani 0.655(4) 1 d D . P E 1
C60 C 0.7983(10) 0.2795(5) 0.1745(3) 0.057(3) Uani 0.655(4) 1 d D . P E 1
C61 C 0.7556(8) 0.2702(3) 0.2344(3) 0.036(3) Uani 0.655(4) 1 d D . P E 1
F7A F 0.7484(11) 0.4613(5) 0.1739(5) 0.0654(6) Uani 0.345(4) 1 d . . P E 2
F8A F 0.7533(12) 0.3603(4) 0.0911(4) 0.0654(6) Uani 0.345(4) 1 d . . P E 2
F9A F 0.7164(12) 0.2366(4) 0.1301(4) 0.0654(6) Uani 0.345(4) 1 d . . P E 2
C58A C 0.737(4) 0.3988(12) 0.1916(4) 0.064(6) Uani 0.345(4) 1 d D . P E 2
C59A C 0.726(2) 0.3473(9) 0.1528(10) 0.066(4) Uani 0.345(4) 1 d D . P E 2
C60A C 0.712(2) 0.2837(9) 0.1699(5) 0.057(3) Uani 0.345(4) 1 d D . P E 2
C61A C 0.692(2) 0.2746(3) 0.2322(4) 0.036(3) Uani 0.345(4) 1 d D . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.425(3) . ?
Y1 N1 2.336(4) . ?
Y1 N2 2.330(3) . ?
Y1 C42 2.393(5) . ?
Y1 C46 2.385(5) . ?
Si2 C46 1.828(5) . ?
Si2 C47 1.878(5) . ?
Si2 C48 1.867(5) . ?
Si2 C49 1.875(5) . ?
O1 C11 1.410(5) . ?
O1 C12 1.419(5) . ?
N1 C4 1.428(5) . ?
N1 C24 1.367(5) . ?
N2 C5 1.416(5) . ?
N2 C33 1.378(5) . ?
N3 C24 1.349(5) . ?
N3 C25 1.385(5) . ?
N3 C27 1.476(6) . ?
N4 C24 1.341(5) . ?
N4 C26 1.384(5) . ?
N4 C30 1.487(6) . ?
N5 C33 1.344(5) . ?
N5 C34 1.388(5) . ?
N5 C36 1.486(5) . ?
N6 C33 1.358(5) . ?
N6 C35 1.382(5) . ?
N6 C39 1.480(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(7) . ?
C1 C10 1.396(6) . ?
C2 C3 1.398(7) . ?
C2 C16 1.565(8) . ?
C2 C16A 1.568(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(6) . ?
C4 C11 1.400(6) . ?
C5 C6 1.398(6) . ?
C5 C12 1.397(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.402(6) . ?
C7 C8 1.379(6) . ?
C7 C20 1.539(6) . ?
C8 H8 0.9500 . ?
C8 C13 1.404(6) . ?
C9 C10 1.540(6) . ?
C9 C13 1.534(6) . ?
C9 C14 1.547(7) . ?
C9 C15 1.530(7) . ?
C10 C11 1.375(6) . ?
C12 C13 1.383(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C20 C21 1.539(5) . ?
C20 C22 1.526(5) . ?
C20 C23 1.534(5) . ?
C20 C21A 1.534(5) . ?
C20 C22A 1.537(5) . ?
C20 C23A 1.538(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.340(6) . ?
C26 H26 0.9500 . ?
C27 H27 1.0000 . ?
C27 C28 1.513(7) . ?
C27 C29 1.515(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.492(7) . ?
C30 C32 1.523(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.358(6) . ?
C35 H35 0.9500 . ?
C36 H36 1.0000 . ?
C36 C37 1.518(6) . ?
C36 C38 1.515(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.518(7) . ?
C39 C41 1.510(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 Si1 1.808(12) . ?
C42 Si1A 1.84(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
Si1 C43 1.891(4) . ?
Si1 C44 1.886(5) . ?
Si1 C45 1.890(4) . ?
C16 C17 1.534(5) . ?
C16 C18 1.537(5) . ?
C16 C19 1.543(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
Si1A C43A 1.890(5) . ?
Si1A C44A 1.888(5) . ?
Si1A C45A 1.889(5) . ?
C16A C17A 1.541(6) . ?
C16A C18A 1.541(6) . ?
C16A C19A 1.542(6) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
F1 C51 1.371(5) . ?
F2 C52 1.355(5) . ?
F3 C53 1.350(5) . ?
F4 C54 1.358(5) . ?
F5 C55 1.351(5) . ?
F6 C57 1.371(5) . ?
F10 C61 1.415(6) . ?
F10 C61A 1.413(7) . ?
F11 C67 1.365(5) . ?
F12 C66 1.347(5) . ?
F13 C65 1.356(6) . ?
F14 C64 1.362(5) . ?
F15 C63 1.352(5) . ?
F16 C69 1.369(5) . ?
F17 C70 1.334(5) . ?
F18 C71 1.363(5) . ?
F19 C72 1.351(5) . ?
F20 C73 1.351(5) . ?
C50 C51 1.394(6) . ?
C50 C55 1.401(6) . ?
C50 B1 1.642(7) . ?
C51 C52 1.365(6) . ?
C52 C53 1.374(6) . ?
C53 C54 1.376(7) . ?
C54 C55 1.372(7) . ?
C56 C57 1.385(6) . ?
C56 B1 1.676(7) . ?
C56 C61 1.394(7) . ?
C56 C61A 1.392(7) . ?
C57 C58 1.393(7) . ?
C57 C58A 1.391(7) . ?
C62 C63 1.407(6) . ?
C62 C67 1.403(6) . ?
C62 B1 1.652(7) . ?
C63 C64 1.373(7) . ?
C64 C65 1.371(7) . ?
C65 C66 1.373(7) . ?
C66 C67 1.365(7) . ?
C68 C69 1.387(6) . ?
C68 C73 1.399(6) . ?
C68 B1 1.647(7) . ?
C69 C70 1.371(6) . ?
C70 C71 1.384(7) . ?
C71 C72 1.375(6) . ?
C72 C73 1.392(6) . ?
F7 C58 1.374(12) . ?
F8 C59 1.351(11) . ?
F9 C60 1.390(9) . ?
C58 C59 1.367(6) . ?
C59 C60 1.365(6) . ?
C60 C61 1.391(6) . ?
F7A C58A 1.34(2) . ?
F8A C59A 1.40(2) . ?
F9A C60A 1.294(17) . ?
C58A C59A 1.365(6) . ?
C59A C60A 1.365(6) . ?
C60A C61A 1.389(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Y1 O1 67.13(11) . . ?
N1 Y1 C42 95.52(15) . . ?
N1 Y1 C46 115.48(15) . . ?
N2 Y1 O1 67.60(11) . . ?
N2 Y1 N1 122.09(13) . . ?
N2 Y1 C42 102.04(15) . . ?
N2 Y1 C46 111.08(15) . . ?
C42 Y1 O1 145.52(13) . . ?
C46 Y1 O1 107.39(14) . . ?
C46 Y1 C42 106.98(17) . . ?
C46 Si2 C47 115.2(3) . . ?
C46 Si2 C48 109.4(2) . . ?
C46 Si2 C49 110.4(2) . . ?
C48 Si2 C47 107.5(3) . . ?
C48 Si2 C49 108.1(3) . . ?
C49 Si2 C47 106.0(2) . . ?
C11 O1 Y1 119.8(2) . . ?
C11 O1 C12 114.0(3) . . ?
C12 O1 Y1 119.1(3) . . ?
C4 N1 Y1 121.5(3) . . ?
C24 N1 Y1 119.8(3) . . ?
C24 N1 C4 117.6(4) . . ?
C5 N2 Y1 120.9(3) . . ?
C33 N2 Y1 123.6(3) . . ?
C33 N2 C5 115.5(3) . . ?
C24 N3 C25 108.3(4) . . ?
C24 N3 C27 127.0(4) . . ?
C25 N3 C27 124.7(4) . . ?
C24 N4 C26 109.3(4) . . ?
C24 N4 C30 124.6(4) . . ?
C26 N4 C30 125.9(4) . . ?
C33 N5 C34 109.4(4) . . ?
C33 N5 C36 125.2(4) . . ?
C34 N5 C36 125.4(4) . . ?
C33 N6 C35 108.5(4) . . ?
C33 N6 C39 124.3(4) . . ?
C35 N6 C39 127.2(4) . . ?
C2 C1 H1 119.0 . . ?
C2 C1 C10 122.1(5) . . ?
C10 C1 H1 119.0 . . ?
C1 C2 C3 118.2(5) . . ?
C1 C2 C16 122.3(5) . . ?
C1 C2 C16A 123.3(11) . . ?
C3 C2 C16 119.2(5) . . ?
C3 C2 C16A 113.5(10) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.1(5) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 N1 126.4(4) . . ?
C3 C4 C11 117.1(4) . . ?
C11 C4 N1 116.5(4) . . ?
C6 C5 N2 125.9(4) . . ?
C12 C5 N2 117.8(4) . . ?
C12 C5 C6 116.3(4) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(5) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C20 119.4(5) . . ?
C8 C7 C6 119.0(4) . . ?
C8 C7 C20 121.6(4) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C13 122.0(5) . . ?
C13 C8 H8 119.0 . . ?
C10 C9 C14 111.3(4) . . ?
C13 C9 C10 107.7(4) . . ?
C13 C9 C14 110.6(4) . . ?
C15 C9 C10 108.5(4) . . ?
C15 C9 C13 109.2(4) . . ?
C15 C9 C14 109.6(4) . . ?
C1 C10 C9 124.5(5) . . ?
C11 C10 C1 117.6(4) . . ?
C11 C10 C9 117.9(4) . . ?
C4 C11 O1 115.0(4) . . ?
C10 C11 O1 122.1(4) . . ?
C10 C11 C4 122.9(4) . . ?
C5 C12 O1 114.5(4) . . ?
C13 C12 O1 121.0(4) . . ?
C13 C12 C5 124.5(4) . . ?
C8 C13 C9 124.9(4) . . ?
C12 C13 C8 116.6(4) . . ?
C12 C13 C9 118.5(4) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C20 C21 107.8(4) . . ?
C22 C20 C7 111.1(4) . . ?
C22 C20 C21 108.7(3) . . ?
C22 C20 C23 109.2(3) . . ?
C23 C20 C7 112.1(4) . . ?
C23 C20 C21 107.9(3) . . ?
C21A C20 C7 115.9(16) . . ?
C21A C20 C22A 106(2) . . ?
C21A C20 C23A 108.2(5) . . ?
C22A C20 C7 112.9(16) . . ?
C22A C20 C23A 108.0(5) . . ?
C23A C20 C7 105.9(13) . . ?
N3 C24 N1 126.3(4) . . ?
N4 C24 N1 126.0(4) . . ?
N4 C24 N3 107.5(4) . . ?
N3 C25 H25 126.0 . . ?
C26 C25 N3 108.0(4) . . ?
C26 C25 H25 126.0 . . ?
N4 C26 H26 126.6 . . ?
C25 C26 N4 106.9(4) . . ?
C25 C26 H26 126.6 . . ?
N3 C27 H27 107.0 . . ?
N3 C27 C28 110.0(4) . . ?
N3 C27 C29 111.8(4) . . ?
C28 C27 H27 107.0 . . ?
C28 C27 C29 113.7(5) . . ?
C29 C27 H27 107.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30 107.8 . . ?
N4 C30 C31 111.8(4) . . ?
N4 C30 C32 110.4(5) . . ?
C31 C30 H30 107.8 . . ?
C31 C30 C32 111.1(5) . . ?
C32 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 N2 126.1(4) . . ?
N5 C33 N6 107.6(4) . . ?
N6 C33 N2 126.3(4) . . ?
N5 C34 H34 126.7 . . ?
C35 C34 N5 106.7(4) . . ?
C35 C34 H34 126.7 . . ?
N6 C35 H35 126.1 . . ?
C34 C35 N6 107.9(4) . . ?
C34 C35 H35 126.1 . . ?
N5 C36 H36 107.4 . . ?
N5 C36 C37 110.9(4) . . ?
N5 C36 C38 111.3(4) . . ?
C37 C36 H36 107.4 . . ?
C38 C36 H36 107.4 . . ?
C38 C36 C37 112.0(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N6 C39 H39 108.1 . . ?
N6 C39 C40 110.9(4) . . ?
N6 C39 C41 109.8(4) . . ?
C40 C39 H39 108.1 . . ?
C41 C39 H39 108.1 . . ?
C41 C39 C40 111.7(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Y1 C42 H42A 105.7 . . ?
Y1 C42 H42B 105.7 . . ?
H42A C42 H42B 106.2 . . ?
Si1 C42 Y1 126.3(4) . . ?
Si1 C42 H42A 105.7 . . ?
Si1 C42 H42B 105.7 . . ?
Si1A C42 Y1 122.8(7) . . ?
Y1 C46 H46A 107.4 . . ?
Y1 C46 H46B 107.4 . . ?
Si2 C46 Y1 119.6(2) . . ?
Si2 C46 H46A 107.4 . . ?
Si2 C46 H46B 107.4 . . ?
H46A C46 H46B 106.9 . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si2 C48 H48A 109.5 . . ?
Si2 C48 H48B 109.5 . . ?
Si2 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si2 C49 H49A 109.5 . . ?
Si2 C49 H49B 109.5 . . ?
Si2 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C42 Si1 C43 114.9(9) . . ?
C42 Si1 C44 111.3(6) . . ?
C42 Si1 C45 107.2(6) . . ?
C44 Si1 C43 107.8(2) . . ?
C44 Si1 C45 107.8(2) . . ?
C45 Si1 C43 107.5(2) . . ?
C17 C16 C2 112.4(5) . . ?
C17 C16 C18 109.2(4) . . ?
C17 C16 C19 108.6(4) . . ?
C18 C16 C2 105.5(5) . . ?
C18 C16 C19 108.4(4) . . ?
C19 C16 C2 112.6(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si1 C45 H45A 109.5 . . ?
Si1 C45 H45B 109.5 . . ?
Si1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 Si1A C43A 110(2) . . ?
C42 Si1A C44A 102.7(14) . . ?
C42 Si1A C45A 120.3(13) . . ?
C44A Si1A C43A 107.7(3) . . ?
C44A Si1A C45A 107.7(3) . . ?
C45A Si1A C43A 107.7(3) . . ?
C17A C16A C2 111.1(17) . . ?
C17A C16A C18A 108.3(5) . . ?
C17A C16A C19A 108.3(5) . . ?
C18A C16A C2 118.0(18) . . ?
C18A C16A C19A 108.2(5) . . ?
C19A C16A C2 102(2) . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16A C19A H19D 109.5 . . ?
C16A C19A H19E 109.5 . . ?
C16A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
Si1A C43A H43D 109.5 . . ?
Si1A C43A H43E 109.5 . . ?
Si1A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
Si1A C44A H44D 109.5 . . ?
Si1A C44A H44E 109.5 . . ?
Si1A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
Si1A C45A H45D 109.5 . . ?
Si1A C45A H45E 109.5 . . ?
Si1A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C51 C50 C55 111.8(4) . . ?
C51 C50 B1 119.3(4) . . ?
C55 C50 B1 128.7(4) . . ?
F1 C51 C50 118.0(4) . . ?
C52 C51 F1 116.1(4) . . ?
C52 C51 C50 125.9(4) . . ?
F2 C52 C51 121.0(4) . . ?
F2 C52 C53 119.8(4) . . ?
C51 C52 C53 119.2(5) . . ?
F3 C53 C52 119.6(5) . . ?
F3 C53 C54 122.0(5) . . ?
C52 C53 C54 118.3(5) . . ?
F4 C54 C53 118.7(5) . . ?
F4 C54 C55 120.8(5) . . ?
C55 C54 C53 120.4(5) . . ?
F5 C55 C50 120.2(5) . . ?
F5 C55 C54 115.7(5) . . ?
C54 C55 C50 124.1(5) . . ?
C57 C56 B1 119.8(4) . . ?
C57 C56 C61 110.9(5) . . ?
C57 C56 C61A 114.3(5) . . ?
C61 C56 B1 127.3(4) . . ?
C61A C56 B1 124.5(6) . . ?
F6 C57 C56 118.9(4) . . ?
F6 C57 C58 115.3(6) . . ?
F6 C57 C58A 114.0(10) . . ?
C56 C57 C58 124.7(7) . . ?
C56 C57 C58A 124.5(11) . . ?
C63 C62 B1 127.5(4) . . ?
C67 C62 C63 111.7(4) . . ?
C67 C62 B1 120.7(4) . . ?
F15 C63 C62 120.4(5) . . ?
F15 C63 C64 115.3(4) . . ?
C64 C63 C62 124.2(5) . . ?
F14 C64 C63 120.2(5) . . ?
F14 C64 C65 119.5(5) . . ?
C65 C64 C63 120.4(5) . . ?
F13 C65 C64 120.8(5) . . ?
F13 C65 C66 120.5(5) . . ?
C64 C65 C66 118.7(5) . . ?
F12 C66 C65 119.6(5) . . ?
F12 C66 C67 120.9(5) . . ?
C67 C66 C65 119.5(5) . . ?
F11 C67 C62 118.3(4) . . ?
C66 C67 F11 116.2(5) . . ?
C66 C67 C62 125.5(5) . . ?
C69 C68 C73 112.3(4) . . ?
C69 C68 B1 120.5(4) . . ?
C73 C68 B1 126.9(4) . . ?
F16 C69 C68 118.8(4) . . ?
F16 C69 C70 114.8(4) . . ?
C70 C69 C68 126.4(5) . . ?
F17 C70 C69 123.2(5) . . ?
F17 C70 C71 118.6(5) . . ?
C69 C70 C71 118.1(5) . . ?
F18 C71 C70 120.6(5) . . ?
F18 C71 C72 119.8(5) . . ?
C72 C71 C70 119.5(5) . . ?
F19 C72 C71 120.6(4) . . ?
F19 C72 C73 119.9(4) . . ?
C71 C72 C73 119.4(4) . . ?
F20 C73 C68 121.1(4) . . ?
F20 C73 C72 114.9(4) . . ?
C72 C73 C68 124.0(4) . . ?
C50 B1 C56 113.4(4) . . ?
C50 B1 C62 113.1(4) . . ?
C50 B1 C68 103.6(4) . . ?
C62 B1 C56 99.8(4) . . ?
C68 B1 C56 114.1(4) . . ?
C68 B1 C62 113.3(4) . . ?
F7 C58 C57 121.9(9) . . ?
C59 C58 C57 121.2(10) . . ?
C59 C58 F7 116.8(7) . . ?
F8 C59 C58 122.5(6) . . ?
F8 C59 C60 120.7(8) . . ?
C60 C59 C58 116.8(10) . . ?
F9 C60 C61 119.8(7) . . ?
C59 C60 F9 119.7(7) . . ?
C59 C60 C61 120.2(8) . . ?
C56 C61 F10 117.0(5) . . ?
C60 C61 F10 115.5(5) . . ?
C60 C61 C56 125.5(6) . . ?
F7A C58A C57 120.3(16) . . ?
F7A C58A C59A 124.5(10) . . ?
C59A C58A C57 115.1(18) . . ?
C58A C59A F8A 115.2(12) . . ?
C60A C59A F8A 118.7(16) . . ?
C60A C59A C58A 125(2) . . ?
F9A C60A C59A 121.1(13) . . ?
F9A C60A C61A 123.9(13) . . ?
C59A C60A C61A 115.0(15) . . ?
C56 C61A F10 117.3(6) . . ?
C60A C61A F10 110.9(10) . . ?
C60A C61A C56 124.0(11) . . ?

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 C11 C4 -2.8(5) . . . . ?
Y1 O1 C11 C10 178.6(3) . . . . ?
Y1 O1 C12 C5 3.4(5) . . . . ?
Y1 O1 C12 C13 -179.0(3) . . . . ?
Y1 N1 C4 C3 179.0(4) . . . . ?
Y1 N1 C4 C11 1.8(5) . . . . ?
Y1 N1 C24 N3 -91.0(5) . . . . ?
Y1 N1 C24 N4 83.9(5) . . . . ?
Y1 N2 C5 C6 179.8(3) . . . . ?
Y1 N2 C5 C12 -1.7(5) . . . . ?
Y1 N2 C33 N5 86.5(5) . . . . ?
Y1 N2 C33 N6 -93.2(5) . . . . ?
Y1 C42 Si1 C43 -169.0(4) . . . . ?
Y1 C42 Si1 C44 68.1(6) . . . . ?
Y1 C42 Si1 C45 -49.5(6) . . . . ?
Y1 C42 Si1A C43A -165.9(7) . . . . ?
Y1 C42 Si1A C44A 79.6(9) . . . . ?
Y1 C42 Si1A C45A -39.9(15) . . . . ?
O1 C12 C13 C8 -176.6(4) . . . . ?
O1 C12 C13 C9 4.4(6) . . . . ?
N1 C4 C11 O1 0.7(6) . . . . ?
N1 C4 C11 C10 179.3(4) . . . . ?
N2 C5 C6 C7 177.0(4) . . . . ?
N2 C5 C12 O1 -1.2(6) . . . . ?
N2 C5 C12 C13 -178.6(4) . . . . ?
N3 C25 C26 N4 -0.5(5) . . . . ?
N5 C34 C35 N6 1.1(5) . . . . ?
C1 C2 C3 C4 0.6(9) . . . . ?
C1 C2 C16 C17 -4.0(8) . . . . ?
C1 C2 C16 C18 -122.9(6) . . . . ?
C1 C2 C16 C19 119.1(6) . . . . ?
C1 C2 C16A C17A 14.1(18) . . . . ?
C1 C2 C16A C18A -111.8(14) . . . . ?
C1 C2 C16A C19A 129.6(13) . . . . ?
C1 C10 C11 O1 176.4(4) . . . . ?
C1 C10 C11 C4 -2.1(7) . . . . ?
C2 C1 C10 C9 -178.5(5) . . . . ?
C2 C1 C10 C11 1.6(8) . . . . ?
C2 C3 C4 N1 -178.2(5) . . . . ?
C2 C3 C4 C11 -1.0(8) . . . . ?
C3 C2 C16 C17 -177.1(5) . . . . ?
C3 C2 C16 C18 64.0(6) . . . . ?
C3 C2 C16 C19 -54.0(7) . . . . ?
C3 C2 C16A C17A 168.3(13) . . . . ?
C3 C2 C16A C18A 42.5(18) . . . . ?
C3 C2 C16A C19A -76.2(13) . . . . ?
C3 C4 C11 O1 -176.8(4) . . . . ?
C3 C4 C11 C10 1.8(7) . . . . ?
C4 N1 C24 N3 77.0(6) . . . . ?
C4 N1 C24 N4 -108.1(5) . . . . ?
C5 N2 C33 N5 -94.0(5) . . . . ?
C5 N2 C33 N6 86.2(5) . . . . ?
C5 C6 C7 C8 2.3(7) . . . . ?
C5 C6 C7 C20 -176.2(4) . . . . ?
C5 C12 C13 C8 0.7(7) . . . . ?
C5 C12 C13 C9 -178.3(4) . . . . ?
C6 C5 C12 O1 177.4(4) . . . . ?
C6 C5 C12 C13 0.0(7) . . . . ?
C6 C7 C8 C13 -1.6(7) . . . . ?
C6 C7 C20 C21 65.9(5) . . . . ?
C6 C7 C20 C22 -53.0(6) . . . . ?
C6 C7 C20 C23 -175.5(5) . . . . ?
C6 C7 C20 C21A 118(2) . . . . ?
C6 C7 C20 C22A -4(2) . . . . ?
C6 C7 C20 C23A -121.5(17) . . . . ?
C7 C8 C13 C9 179.0(4) . . . . ?
C7 C8 C13 C12 0.2(7) . . . . ?
C8 C7 C20 C21 -112.4(5) . . . . ?
C8 C7 C20 C22 128.6(5) . . . . ?
C8 C7 C20 C23 6.2(6) . . . . ?
C8 C7 C20 C21A -60(2) . . . . ?
C8 C7 C20 C22A 178.1(19) . . . . ?
C8 C7 C20 C23A 60.1(17) . . . . ?
C9 C10 C11 O1 -3.5(7) . . . . ?
C9 C10 C11 C4 178.0(4) . . . . ?
C10 C1 C2 C3 -0.9(9) . . . . ?
C10 C1 C2 C16 -174.1(6) . . . . ?
C10 C1 C2 C16A 152.2(15) . . . . ?
C10 C9 C13 C8 145.1(5) . . . . ?
C10 C9 C13 C12 -36.0(6) . . . . ?
C11 O1 C12 C5 -147.0(4) . . . . ?
C11 O1 C12 C13 30.6(5) . . . . ?
C12 O1 C11 C4 147.4(4) . . . . ?
C12 O1 C11 C10 -31.2(6) . . . . ?
C12 C5 C6 C7 -1.5(7) . . . . ?
C13 C9 C10 C1 -144.3(5) . . . . ?
C13 C9 C10 C11 35.6(6) . . . . ?
C14 C9 C10 C1 -22.9(7) . . . . ?
C14 C9 C10 C11 157.0(4) . . . . ?
C14 C9 C13 C8 23.3(6) . . . . ?
C14 C9 C13 C12 -157.8(4) . . . . ?
C15 C9 C10 C1 97.7(6) . . . . ?
C15 C9 C10 C11 -82.4(5) . . . . ?
C15 C9 C13 C8 -97.3(6) . . . . ?
C15 C9 C13 C12 81.5(5) . . . . ?
C20 C7 C8 C13 176.8(4) . . . . ?
C24 N1 C4 C3 11.2(7) . . . . ?
C24 N1 C4 C11 -166.0(4) . . . . ?
C24 N3 C25 C26 0.6(5) . . . . ?
C24 N3 C27 C28 -112.0(5) . . . . ?
C24 N3 C27 C29 120.7(5) . . . . ?
C24 N4 C26 C25 0.2(5) . . . . ?
C24 N4 C30 C31 -155.5(4) . . . . ?
C24 N4 C30 C32 80.2(6) . . . . ?
C25 N3 C24 N1 175.2(4) . . . . ?
C25 N3 C24 N4 -0.5(5) . . . . ?
C25 N3 C27 C28 69.8(6) . . . . ?
C25 N3 C27 C29 -57.5(6) . . . . ?
C26 N4 C24 N1 -175.5(4) . . . . ?
C26 N4 C24 N3 0.2(5) . . . . ?
C26 N4 C30 C31 30.6(7) . . . . ?
C26 N4 C30 C32 -93.7(6) . . . . ?
C27 N3 C24 N1 -3.3(7) . . . . ?
C27 N3 C24 N4 -178.9(4) . . . . ?
C27 N3 C25 C26 179.1(4) . . . . ?
C30 N4 C24 N1 9.7(7) . . . . ?
C30 N4 C24 N3 -174.6(4) . . . . ?
C30 N4 C26 C25 174.9(4) . . . . ?
C33 N2 C5 C6 0.4(6) . . . . ?
C33 N2 C5 C12 178.8(4) . . . . ?
C33 N5 C34 C35 -0.6(5) . . . . ?
C33 N5 C36 C37 94.4(5) . . . . ?
C33 N5 C36 C38 -140.1(4) . . . . ?
C33 N6 C35 C34 -1.1(5) . . . . ?
C33 N6 C39 C40 -105.5(5) . . . . ?
C33 N6 C39 C41 130.5(5) . . . . ?
C34 N5 C33 N2 -179.8(4) . . . . ?
C34 N5 C33 N6 -0.1(5) . . . . ?
C34 N5 C36 C37 -83.1(5) . . . . ?
C34 N5 C36 C38 42.4(6) . . . . ?
C35 N6 C33 N2 -179.5(4) . . . . ?
C35 N6 C33 N5 0.7(5) . . . . ?
C35 N6 C39 C40 72.6(6) . . . . ?
C35 N6 C39 C41 -51.3(6) . . . . ?
C36 N5 C33 N2 2.3(7) . . . . ?
C36 N5 C33 N6 -177.9(4) . . . . ?
C36 N5 C34 C35 177.2(4) . . . . ?
C39 N6 C33 N2 -1.0(7) . . . . ?
C39 N6 C33 N5 179.2(4) . . . . ?
C39 N6 C35 C34 -179.5(5) . . . . ?
C47 Si2 C46 Y1 178.4(3) . . . . ?
C48 Si2 C46 Y1 57.2(3) . . . . ?
C49 Si2 C46 Y1 -61.6(3) . . . . ?
C16 C2 C3 C4 174.0(6) . . . . ?
C16A C2 C3 C4 -155.1(13) . . . . ?
F1 C51 C52 F2 0.3(6) . . . . ?
F1 C51 C52 C53 -178.8(4) . . . . ?
F2 C52 C53 F3 0.2(6) . . . . ?
F2 C52 C53 C54 -179.7(4) . . . . ?
F3 C53 C54 F4 -1.6(7) . . . . ?
F3 C53 C54 C55 -179.9(4) . . . . ?
F4 C54 C55 F5 0.4(7) . . . . ?
F4 C54 C55 C50 179.2(4) . . . . ?
F6 C57 C58 F7 -9.8(15) . . . . ?
F6 C57 C58 C59 175.6(10) . . . . ?
F6 C57 C58A F7A 12(4) . . . . ?
F6 C57 C58A C59A -171(2) . . . . ?
F12 C66 C67 F11 -1.5(7) . . . . ?
F12 C66 C67 C62 179.1(4) . . . . ?
F13 C65 C66 F12 0.4(8) . . . . ?
F13 C65 C66 C67 179.3(4) . . . . ?
F14 C64 C65 F13 -0.3(7) . . . . ?
F14 C64 C65 C66 -178.8(4) . . . . ?
F15 C63 C64 F14 1.3(6) . . . . ?
F15 C63 C64 C65 179.9(4) . . . . ?
F16 C69 C70 F17 2.1(7) . . . . ?
F16 C69 C70 C71 -177.4(4) . . . . ?
F17 C70 C71 F18 -0.3(7) . . . . ?
F17 C70 C71 C72 178.5(4) . . . . ?
F18 C71 C72 F19 -1.0(7) . . . . ?
F18 C71 C72 C73 178.2(4) . . . . ?
F19 C72 C73 F20 -1.1(6) . . . . ?
F19 C72 C73 C68 -179.8(4) . . . . ?
C50 C51 C52 F2 -176.9(4) . . . . ?
C50 C51 C52 C53 4.0(7) . . . . ?
C51 C50 C55 F5 -176.0(4) . . . . ?
C51 C50 C55 C54 5.1(7) . . . . ?
C51 C50 B1 C56 -166.3(4) . . . . ?
C51 C50 B1 C62 -53.6(6) . . . . ?
C51 C50 B1 C68 69.4(5) . . . . ?
C51 C52 C53 F3 179.3(4) . . . . ?
C51 C52 C53 C54 -0.6(7) . . . . ?
C52 C53 C54 F4 178.2(4) . . . . ?
C52 C53 C54 C55 -0.1(7) . . . . ?
C53 C54 C55 F5 178.6(4) . . . . ?
C53 C54 C55 C50 -2.5(8) . . . . ?
C55 C50 C51 F1 176.9(4) . . . . ?
C55 C50 C51 C52 -6.0(7) . . . . ?
C55 C50 B1 C56 18.5(7) . . . . ?
C55 C50 B1 C62 131.2(5) . . . . ?
C55 C50 B1 C68 -105.8(5) . . . . ?
C56 C57 C58 F7 -177.6(8) . . . . ?
C56 C57 C58 C59 7.9(17) . . . . ?
C56 C57 C58A F7A 173.4(18) . . . . ?
C56 C57 C58A C59A -9(4) . . . . ?
C57 C56 B1 C50 51.6(7) . . . . ?
C57 C56 B1 C62 -68.9(6) . . . . ?
C57 C56 B1 C68 170.0(5) . . . . ?
C57 C56 C61 F10 -170.4(6) . . . . ?
C57 C56 C61 C60 -7.2(11) . . . . ?
C57 C56 C61A F10 156.5(11) . . . . ?
C57 C56 C61A C60A 10(2) . . . . ?
C57 C58 C59 F8 175.3(10) . . . . ?
C57 C58 C59 C60 -5.5(18) . . . . ?
C57 C58A C59A F8A -166(2) . . . . ?
C57 C58A C59A C60A 4(4) . . . . ?
C62 C63 C64 F14 -179.5(4) . . . . ?
C62 C63 C64 C65 -0.9(8) . . . . ?
C63 C62 C67 F11 -178.0(4) . . . . ?
C63 C62 C67 C66 1.3(7) . . . . ?
C63 C62 B1 C50 -15.7(7) . . . . ?
C63 C62 B1 C56 105.1(5) . . . . ?
C63 C62 B1 C68 -133.2(5) . . . . ?
C63 C64 C65 F13 -179.0(4) . . . . ?
C63 C64 C65 C66 2.6(8) . . . . ?
C64 C65 C66 F12 178.9(4) . . . . ?
C64 C65 C66 C67 -2.3(8) . . . . ?
C65 C66 C67 F11 179.6(4) . . . . ?
C65 C66 C67 C62 0.3(8) . . . . ?
C67 C62 C63 F15 178.2(4) . . . . ?
C67 C62 C63 C64 -1.0(7) . . . . ?
C67 C62 B1 C50 167.9(4) . . . . ?
C67 C62 B1 C56 -71.3(5) . . . . ?
C67 C62 B1 C68 50.4(6) . . . . ?
C68 C69 C70 F17 -175.8(4) . . . . ?
C68 C69 C70 C71 4.6(8) . . . . ?
C69 C68 C73 F20 -177.4(4) . . . . ?
C69 C68 C73 C72 1.3(7) . . . . ?
C69 C68 B1 C50 70.3(5) . . . . ?
C69 C68 B1 C56 -53.5(6) . . . . ?
C69 C68 B1 C62 -166.8(4) . . . . ?
C69 C70 C71 F18 179.3(4) . . . . ?
C69 C70 C71 C72 -1.9(7) . . . . ?
C70 C71 C72 F19 -179.9(4) . . . . ?
C70 C71 C72 C73 -0.7(7) . . . . ?
C71 C72 C73 F20 179.7(4) . . . . ?
C71 C72 C73 C68 1.0(8) . . . . ?
C73 C68 C69 F16 177.9(4) . . . . ?
C73 C68 C69 C70 -4.2(7) . . . . ?
C73 C68 B1 C50 -102.9(5) . . . . ?
C73 C68 B1 C56 133.3(5) . . . . ?
C73 C68 B1 C62 20.0(7) . . . . ?
B1 C50 C51 F1 0.9(6) . . . . ?
B1 C50 C51 C52 178.1(4) . . . . ?
B1 C50 C55 F5 -0.5(8) . . . . ?
B1 C50 C55 C54 -179.4(5) . . . . ?
B1 C56 C57 F6 -3.8(8) . . . . ?
B1 C56 C57 C58 163.6(8) . . . . ?
B1 C56 C57 C58A -164.2(19) . . . . ?
B1 C56 C61 F10 26.0(10) . . . . ?
B1 C56 C61 C60 -170.8(7) . . . . ?
B1 C56 C61A F10 -37(2) . . . . ?
B1 C56 C61A C60A 176.4(14) . . . . ?
B1 C62 C63 F15 1.5(7) . . . . ?
B1 C62 C63 C64 -177.7(5) . . . . ?
B1 C62 C67 F11 -1.1(6) . . . . ?
B1 C62 C67 C66 178.3(5) . . . . ?
B1 C68 C69 F16 3.8(7) . . . . ?
B1 C68 C69 C70 -178.3(5) . . . . ?
B1 C68 C73 F20 -3.7(7) . . . . ?
B1 C68 C73 C72 174.9(5) . . . . ?
F7 C58 C59 F8 0.5(18) . . . . ?
F7 C58 C59 C60 179.8(10) . . . . ?
F8 C59 C60 F9 2.9(15) . . . . ?
F8 C59 C60 C61 176.6(9) . . . . ?
F9 C60 C61 F10 -13.2(12) . . . . ?
F9 C60 C61 C56 -176.6(7) . . . . ?
C58 C59 C60 F9 -176.4(10) . . . . ?
C58 C59 C60 C61 -2.6(16) . . . . ?
C59 C60 C61 F10 173.1(8) . . . . ?
C59 C60 C61 C56 9.7(15) . . . . ?
C61 C56 C57 F6 -168.8(6) . . . . ?
C61 C56 C57 C58 -1.4(11) . . . . ?
C61 C56 B1 C50 -146.1(6) . . . . ?
C61 C56 B1 C62 93.4(7) . . . . ?
C61 C56 B1 C68 -27.7(8) . . . . ?
F7A C58A C59A F8A 11(4) . . . . ?
F7A C58A C59A C60A -179(3) . . . . ?
F8A C59A C60A F9A -4(3) . . . . ?
F8A C59A C60A C61A 176.8(17) . . . . ?
F9A C60A C61A F10 17(3) . . . . ?
F9A C60A C61A C56 165.6(16) . . . . ?
C58A C59A C60A F9A -173(3) . . . . ?
C58A C59A C60A C61A 7(4) . . . . ?
C59A C60A C61A F10 -163.2(17) . . . . ?
C59A C60A C61A C56 -15(3) . . . . ?
C61A C56 C57 F6 163.2(10) . . . . ?
C61A C56 C57 C58A 3(2) . . . . ?
C61A C56 B1 C50 -113.9(10) . . . . ?
C61A C56 B1 C62 125.5(10) . . . . ?
C61A C56 B1 C68 4.4(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 176 electrons were 
found in a volume of 851Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C6H14] per Asymmetric Unit 
which account for 200 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.023 0.500 0.000 851.4 175.7 '4 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_XII2ScR2cation
_database_code_depnum_ccdc_archive 'CCDC 2247082'
loop_
_audit_author_name
_audit_author_address
'Aathith Vasanthakumar'
;McMaster University
Canada
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2023-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H82 N6 O Sc Si2, B C24 F20, 2[C6H5F]'
_chemical_formula_sum            'C85 H92 B F22 N6 O Sc Si2'
_chemical_formula_weight         1743.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8595(12)
_cell_length_b                   20.303(3)
_cell_length_c                   21.959(3)
_cell_angle_alpha                89.917(2)
_cell_angle_beta                 89.202(2)
_cell_angle_gamma                83.113(2)
_cell_volume                     4363.5(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    928
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.59
_cell_measurement_theta_min      2.31
_exptl_absorpt_coefficient_mu    0.206
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0533 before and 0.0429 after correction.
The Ratio of minimum to maximum transmission is 0.9064.
The λ/2 correction factor is 0.00150.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            112271
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         1.371
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15188
_reflns_number_total             21527
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         21527
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      1.078
_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)+(0.0509P)²+10.9354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C60A-C59A \\sim C60-C59
 with sigma of 0.005
 C60A-F9A \\sim C60-F9 \\sim C59A-F8A \\sim C59-F8 \\sim C61A-F10A \\sim
C61-F10 \\sim C58A-F7A \\sim C58-F7
 with sigma of 0.005
 C60A-C61A \\sim C60-C61
 with sigma of 0.005
 C58A-C59A \\sim C58-C59
 with sigma of 0.005
 Si1-C45A \\sim Si1-C43A \\sim Si1-C44A \\sim Si1-C43 \\sim Si1-C44 \\sim
Si1-C45
 with sigma of 0.005
 C45A-C43A \\sim C43A-C44A \\sim C44A-C45A \\sim C45-C43 \\sim C43-C44 \\sim
C44-C45
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C23A) = Uanis(C22)
Uanis(C21) = Uanis(C22A)
Uanis(C23) = Uanis(C21A)
Uanis(F9A) = Uanis(F9) = Uanis(F8A) = Uanis(F8) = Uanis(F10) = Uanis(F10A) =
Uanis(F6) = Uanis(F7) = Uanis(F7A)
Uanis(C60) = Uanis(C60A) = Uanis(C59) = Uanis(C59A) = Uanis(C58) = Uanis(C61) =
Uanis(C61A) = Uanis(C58) = Uanis(C58A)
Uanis(C45A) = Uanis(C43) = Uanis(C43A)
Uanis(C44A) = Uanis(C45) = Uanis(C44)
4. Others
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(C58A)=Sof(C59A)=Sof(C60A)=Sof(C61A)=
 1-FVAR(2)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(C58)=Sof(C59)=Sof(C60)=Sof(C61)=FVAR(2)
 Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=
 Sof(H44F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(3)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C36(H36), C39(H39)
5.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C46(H46A,H46B)
5.c Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F), C43A(H43D,
 H43E,H43F), C44A(H44D,H44E,H44F), C45A(H45D,H45E,H45F)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C8(H8), C25(H25), C26(H26), C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Sc1 Sc -0.07354(6) 0.82043(3) 0.27268(3) 0.02070(13) Uani 1 1 d . . . . .
Si1 Si -0.18810(10) 0.85854(5) 0.43050(5) 0.0376(2) Uani 1 1 d D . . . .
Si2 Si -0.36991(11) 0.79902(5) 0.18597(5) 0.0371(2) Uani 1 1 d . . . . .
O1 O 0.0234(2) 0.79942(10) 0.17867(9) 0.0229(4) Uani 1 1 d . . . . .
N1 N 0.0444(3) 0.72191(12) 0.27283(11) 0.0225(5) Uani 1 1 d . . . . .
N2 N -0.0076(3) 0.91224(12) 0.23665(12) 0.0218(5) Uani 1 1 d . . . . .
N3 N 0.1802(3) 0.68920(13) 0.36187(13) 0.0274(6) Uani 1 1 d . . . . .
N4 N -0.0049(3) 0.64218(13) 0.34997(12) 0.0253(6) Uani 1 1 d . . . . .
N5 N 0.0630(3) 0.99331(12) 0.30673(13) 0.0264(6) Uani 1 1 d . . . . .
N6 N -0.1269(3) 1.02126(13) 0.25856(13) 0.0287(6) Uani 1 1 d . . . . .
C1 C 0.2575(4) 0.66336(18) 0.11054(17) 0.0376(8) Uani 1 1 d . . . . .
H1 H 0.305662 0.651630 0.073609 0.045 Uiso 1 1 calc R U . . .
C2 C 0.2731(4) 0.62035(18) 0.16004(18) 0.0390(8) Uani 1 1 d . . . . .
C3 C 0.2017(4) 0.63756(16) 0.21400(16) 0.0317(7) Uani 1 1 d . . . . .
H3 H 0.210758 0.607755 0.247490 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1171(3) 0.69749(15) 0.22007(15) 0.0248(6) Uani 1 1 d . . . . .
C5 C 0.0537(3) 0.91255(15) 0.17809(14) 0.0227(6) Uani 1 1 d . . . . .
C6 C 0.1036(3) 0.96642(15) 0.14930(15) 0.0253(7) Uani 1 1 d . . . . .
H6 H 0.092820 1.008494 0.168809 0.030 Uiso 1 1 calc R U . . .
C7 C 0.1695(3) 0.95954(16) 0.09215(16) 0.0296(7) Uani 1 1 d . . . . .
C8 C 0.1835(4) 0.89810(17) 0.06344(16) 0.0321(7) Uani 1 1 d . . . . .
H8 H 0.227538 0.893542 0.024658 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1484(4) 0.77346(17) 0.06169(15) 0.0365(8) Uani 1 1 d . . . . .
C10 C 0.1723(4) 0.72355(16) 0.11414(15) 0.0308(7) Uani 1 1 d . . . . .
C11 C 0.1050(3) 0.73814(14) 0.16878(14) 0.0242(6) Uani 1 1 d . . . . .
C12 C 0.0698(3) 0.85255(14) 0.14649(14) 0.0224(6) Uani 1 1 d . . . . .
C13 C 0.1347(3) 0.84286(16) 0.09004(14) 0.0276(7) Uani 1 1 d . . . . .
C14 C 0.2632(6) 0.7639(2) 0.01439(18) 0.0572(13) Uani 1 1 d . . . . .
H14A H 0.268735 0.719060 -0.002647 0.086 Uiso 1 1 calc R U . . .
H14B H 0.244871 0.796559 -0.018285 0.086 Uiso 1 1 calc R U . . .
H14C H 0.349961 0.769942 0.033611 0.086 Uiso 1 1 calc R U . . .
C15 C 0.0119(5) 0.7630(2) 0.0314(2) 0.0577(13) Uani 1 1 d . . . . .
H15A H -0.062243 0.769086 0.061768 0.087 Uiso 1 1 calc R U . . .
H15B H -0.006888 0.795219 -0.001589 0.087 Uiso 1 1 calc R U . . .
H15C H 0.018396 0.717911 0.014721 0.087 Uiso 1 1 calc R U . . .
C16 C 0.3678(5) 0.5538(2) 0.1568(2) 0.0579(12) Uani 1 1 d . . . . .
C17 C 0.4433(7) 0.5446(3) 0.0956(3) 0.091(2) Uani 1 1 d . . . . .
H17A H 0.376852 0.546263 0.062730 0.137 Uiso 1 1 calc R U . . .
H17B H 0.501538 0.580022 0.089913 0.137 Uiso 1 1 calc R U . . .
H17C H 0.500041 0.501474 0.094986 0.137 Uiso 1 1 calc R U . . .
C18 C 0.2797(6) 0.4967(2) 0.1659(3) 0.0675(14) Uani 1 1 d . . . . .
H18A H 0.230794 0.502106 0.205031 0.101 Uiso 1 1 calc R U . . .
H18B H 0.213623 0.497340 0.132864 0.101 Uiso 1 1 calc R U . . .
H18C H 0.338601 0.454191 0.165431 0.101 Uiso 1 1 calc R U . . .
C19 C 0.4730(5) 0.5510(2) 0.2076(3) 0.0672(14) Uani 1 1 d . . . . .
H19A H 0.425597 0.556832 0.247093 0.101 Uiso 1 1 calc R U . . .
H19B H 0.529588 0.507873 0.206642 0.101 Uiso 1 1 calc R U . . .
H19C H 0.531085 0.586421 0.201569 0.101 Uiso 1 1 calc R U . . .
C20 C 0.2302(4) 1.01976(19) 0.06380(17) 0.0385(9) Uani 1 1 d . . . . .
C24 C 0.0724(3) 0.68582(14) 0.32483(14) 0.0228(6) Uani 1 1 d . . . . .
C25 C 0.1684(4) 0.64719(16) 0.41081(15) 0.0305(7) Uani 1 1 d . . . . .
H25 H 0.230178 0.640053 0.443660 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0542(4) 0.61833(16) 0.40357(15) 0.0311(7) Uani 1 1 d . . . . .
H26 H 0.020181 0.587209 0.430386 0.037 Uiso 1 1 calc R U . . .
C27 C 0.2935(3) 0.72985(17) 0.35050(17) 0.0336(8) Uani 1 1 d . . . . .
H27 H 0.269854 0.758808 0.314387 0.040 Uiso 1 1 calc R U . . .
C28 C 0.4239(4) 0.6849(2) 0.3357(2) 0.0468(10) Uani 1 1 d . . . . .
H28A H 0.498473 0.711884 0.328210 0.070 Uiso 1 1 calc R U . . .
H28B H 0.447052 0.654951 0.370032 0.070 Uiso 1 1 calc R U . . .
H28C H 0.410574 0.658757 0.299230 0.070 Uiso 1 1 calc R U . . .
C29 C 0.3118(4) 0.77430(18) 0.40494(19) 0.0415(9) Uani 1 1 d . . . . .
H29A H 0.386976 0.800636 0.396464 0.062 Uiso 1 1 calc R U . . .
H29B H 0.227337 0.804056 0.412257 0.062 Uiso 1 1 calc R U . . .
H29C H 0.332889 0.746800 0.441079 0.062 Uiso 1 1 calc R U . . .
C30 C -0.1295(4) 0.62118(18) 0.32140(18) 0.0359(8) Uani 1 1 d . . . . .
H30 H -0.176812 0.659998 0.298919 0.043 Uiso 1 1 calc R U . . .
C31 C -0.0894(5) 0.5665(3) 0.2764(2) 0.0678(15) Uani 1 1 d . . . . .
H31A H -0.171591 0.553025 0.257890 0.102 Uiso 1 1 calc R U . . .
H31B H -0.030467 0.582309 0.244619 0.102 Uiso 1 1 calc R U . . .
H31C H -0.039855 0.528493 0.297356 0.102 Uiso 1 1 calc R U . . .
C32 C -0.2268(4) 0.6007(2) 0.3701(2) 0.0487(10) Uani 1 1 d . . . . .
H32A H -0.307958 0.587032 0.350758 0.073 Uiso 1 1 calc R U . . .
H32B H -0.181153 0.563536 0.393528 0.073 Uiso 1 1 calc R U . . .
H32C H -0.254043 0.638236 0.397354 0.073 Uiso 1 1 calc R U . . .
C33 C -0.0230(3) 0.97239(14) 0.26557(14) 0.0232(6) Uani 1 1 d . . . . .
C34 C 0.0121(4) 1.05686(16) 0.32512(17) 0.0334(8) Uani 1 1 d . . . . .
H34 H 0.053114 1.083519 0.353381 0.040 Uiso 1 1 calc R U . . .
C35 C -0.1057(4) 1.07406(16) 0.29586(17) 0.0336(8) Uani 1 1 d . . . . .
H35 H -0.163569 1.114758 0.299958 0.040 Uiso 1 1 calc R U . . .
C36 C 0.1936(3) 0.95528(16) 0.32562(15) 0.0269(7) Uani 1 1 d . . . . .
H36 H 0.187801 0.907208 0.317767 0.032 Uiso 1 1 calc R U . . .
C37 C 0.3110(4) 0.97597(18) 0.28725(18) 0.0368(8) Uani 1 1 d . . . . .
H37A H 0.396895 0.950692 0.299938 0.055 Uiso 1 1 calc R U . . .
H37B H 0.295468 0.967067 0.244212 0.055 Uiso 1 1 calc R U . . .
H37C H 0.316186 1.023465 0.292888 0.055 Uiso 1 1 calc R U . . .
C38 C 0.2155(4) 0.96386(18) 0.39305(17) 0.0358(8) Uani 1 1 d . . . . .
H38A H 0.302088 0.938443 0.404679 0.054 Uiso 1 1 calc R U . . .
H38B H 0.218320 1.010932 0.402068 0.054 Uiso 1 1 calc R U . . .
H38C H 0.140258 0.947764 0.416097 0.054 Uiso 1 1 calc R U . . .
C39 C -0.2436(3) 1.01807(17) 0.21716(17) 0.0330(8) Uani 1 1 d . . . . .
H39 H -0.242537 0.971072 0.203422 0.040 Uiso 1 1 calc R U . . .
C40 C -0.2302(4) 1.0607(2) 0.16148(18) 0.0439(9) Uani 1 1 d . . . . .
H40A H -0.308194 1.057857 0.134847 0.066 Uiso 1 1 calc R U . . .
H40B H -0.228304 1.106898 0.174016 0.066 Uiso 1 1 calc R U . . .
H40C H -0.145316 1.045053 0.139458 0.066 Uiso 1 1 calc R U . . .
C41 C -0.3772(4) 1.0381(2) 0.2513(2) 0.0460(10) Uani 1 1 d . . . . .
H41A H -0.453876 1.035871 0.223767 0.069 Uiso 1 1 calc R U . . .
H41B H -0.385110 1.007769 0.285629 0.069 Uiso 1 1 calc R U . . .
H41C H -0.378858 1.083484 0.266633 0.069 Uiso 1 1 calc R U . . .
C42 C -0.0571(4) 0.8409(2) 0.37181(16) 0.0406(9) Uani 1 1 d . . . . .
H42A H 0.002999 0.802202 0.387551 0.049 Uiso 1 1 calc R U . . .
H42B H -0.002684 0.878735 0.373630 0.049 Uiso 1 1 calc R U . . .
C46 C -0.2950(3) 0.81935(19) 0.25893(17) 0.0338(8) Uani 1 1 d . . . . .
H46A H -0.325428 0.788030 0.289354 0.041 Uiso 1 1 calc R U . . .
H46B H -0.339365 0.863970 0.270573 0.041 Uiso 1 1 calc R U . . .
C47 C -0.5613(4) 0.8012(3) 0.1888(2) 0.0569(12) Uani 1 1 d . . . . .
H47A H -0.593983 0.789991 0.148676 0.085 Uiso 1 1 calc R U . . .
H47B H -0.586752 0.769072 0.218957 0.085 Uiso 1 1 calc R U . . .
H47C H -0.602780 0.845839 0.200409 0.085 Uiso 1 1 calc R U . . .
C48 C -0.2962(5) 0.7142(2) 0.1621(2) 0.0559(12) Uani 1 1 d . . . . .
H48A H -0.335795 0.703158 0.123319 0.084 Uiso 1 1 calc R U . . .
H48B H -0.196950 0.712715 0.157301 0.084 Uiso 1 1 calc R U . . .
H48C H -0.317131 0.682155 0.193252 0.084 Uiso 1 1 calc R U . . .
C49 C -0.3300(4) 0.8597(2) 0.1255(2) 0.0509(11) Uani 1 1 d . . . . .
H49A H -0.370445 0.848361 0.086971 0.076 Uiso 1 1 calc R U . . .
H49B H -0.368062 0.904642 0.137763 0.076 Uiso 1 1 calc R U . . .
H49C H -0.230755 0.857840 0.120284 0.076 Uiso 1 1 calc R U . . .
C21 C 0.3508(6) 1.0344(3) 0.1043(3) 0.0572(17) Uani 0.826(6) 1 d . . P A 1
H21A H 0.419759 0.995378 0.105011 0.086 Uiso 0.826(6) 1 calc R U P A 1
H21B H 0.391627 1.072348 0.087688 0.086 Uiso 0.826(6) 1 calc R U P A 1
H21C H 0.317032 1.044552 0.145836 0.086 Uiso 0.826(6) 1 calc R U P A 1
C22 C 0.1260(6) 1.0806(3) 0.0637(4) 0.0633(18) Uani 0.826(6) 1 d . . P A 1
H22A H 0.090522 1.089444 0.105160 0.095 Uiso 0.826(6) 1 calc R U P A 1
H22B H 0.169068 1.118785 0.048930 0.095 Uiso 0.826(6) 1 calc R U P A 1
H22C H 0.050653 1.073132 0.036883 0.095 Uiso 0.826(6) 1 calc R U P A 1
C23 C 0.2865(9) 1.0053(3) -0.0005(3) 0.078(2) Uani 0.826(6) 1 d . . P A 1
H23A H 0.354032 0.965718 0.000154 0.117 Uiso 0.826(6) 1 calc R U P A 1
H23B H 0.211655 0.997585 -0.027440 0.117 Uiso 0.826(6) 1 calc R U P A 1
H23C H 0.330070 1.043238 -0.015393 0.117 Uiso 0.826(6) 1 calc R U P A 1
C43 C -0.1060(9) 0.8742(4) 0.5049(3) 0.0419(11) Uani 0.533(9) 1 d D . P B 1
H43A H -0.176852 0.883761 0.536489 0.063 Uiso 0.533(9) 1 calc R U P B 1
H43B H -0.044229 0.834904 0.516478 0.063 Uiso 0.533(9) 1 calc R U P B 1
H43C H -0.054066 0.912275 0.500627 0.063 Uiso 0.533(9) 1 calc R U P B 1
C44 C -0.3094(8) 0.7967(4) 0.4432(4) 0.0624(17) Uani 0.533(9) 1 d D . P B 1
H44A H -0.374249 0.812215 0.475855 0.094 Uiso 0.533(9) 1 calc R U P B 1
H44B H -0.359360 0.791107 0.405667 0.094 Uiso 0.533(9) 1 calc R U P B 1
H44C H -0.258870 0.754161 0.454874 0.094 Uiso 0.533(9) 1 calc R U P B 1
C45 C -0.2851(8) 0.9389(3) 0.4056(4) 0.0624(17) Uani 0.533(9) 1 d D . P B 1
H45A H -0.358793 0.952392 0.435060 0.094 Uiso 0.533(9) 1 calc R U P B 1
H45B H -0.223093 0.973169 0.403362 0.094 Uiso 0.533(9) 1 calc R U P B 1
H45C H -0.324102 0.933252 0.365430 0.094 Uiso 0.533(9) 1 calc R U P B 1
C21A C 0.181(5) 1.0871(16) 0.0982(15) 0.078(2) Uani 0.174(6) 1 d . . P A 2
H21D H 0.080688 1.094593 0.098868 0.117 Uiso 0.174(6) 1 calc R U P A 2
H21E H 0.214142 1.084510 0.140102 0.117 Uiso 0.174(6) 1 calc R U P A 2
H21F H 0.216872 1.123940 0.077023 0.117 Uiso 0.174(6) 1 calc R U P A 2
C22A C 0.167(3) 1.0306(14) -0.0012(13) 0.0572(17) Uani 0.174(6) 1 d . . P A 2
H22D H 0.067417 1.039729 0.002639 0.086 Uiso 0.174(6) 1 calc R U P A 2
H22E H 0.203142 1.068334 -0.020883 0.086 Uiso 0.174(6) 1 calc R U P A 2
H22F H 0.191152 0.990615 -0.025783 0.086 Uiso 0.174(6) 1 calc R U P A 2
C23A C 0.373(3) 1.0064(15) 0.0615(18) 0.0633(18) Uani 0.174(6) 1 d . . P A 2
H23D H 0.412090 1.044445 0.043571 0.095 Uiso 0.174(6) 1 calc R U P A 2
H23E H 0.408200 0.998640 0.102791 0.095 Uiso 0.174(6) 1 calc R U P A 2
H23F H 0.400019 0.966938 0.036455 0.095 Uiso 0.174(6) 1 calc R U P A 2
C43A C -0.1257(11) 0.8846(5) 0.5062(3) 0.0419(11) Uani 0.467(9) 1 d D . P B 2
H43D H -0.203206 0.892942 0.534671 0.063 Uiso 0.467(9) 1 calc R U P B 2
H43E H -0.059458 0.849174 0.522213 0.063 Uiso 0.467(9) 1 calc R U P B 2
H43F H -0.081989 0.925114 0.501058 0.063 Uiso 0.467(9) 1 calc R U P B 2
C44A C -0.2469(10) 0.7740(3) 0.4417(5) 0.0624(17) Uani 0.467(9) 1 d D . P B 2
H44D H -0.319287 0.776875 0.473024 0.094 Uiso 0.467(9) 1 calc R U P B 2
H44E H -0.282276 0.759016 0.403329 0.094 Uiso 0.467(9) 1 calc R U P B 2
H44F H -0.169773 0.742422 0.454712 0.094 Uiso 0.467(9) 1 calc R U P B 2
C45A C -0.3449(7) 0.9168(4) 0.4121(4) 0.0419(11) Uani 0.467(9) 1 d D . P B 2
H45D H -0.406035 0.921595 0.447825 0.063 Uiso 0.467(9) 1 calc R U P B 2
H45E H -0.318277 0.960288 0.400952 0.063 Uiso 0.467(9) 1 calc R U P B 2
H45F H -0.392186 0.899038 0.377991 0.063 Uiso 0.467(9) 1 calc R U P B 2
F1 F 0.5496(3) 0.59395(10) 0.71661(9) 0.0451(6) Uani 1 1 d . . . . .
F2 F 0.7314(2) 0.50536(11) 0.66243(10) 0.0478(6) Uani 1 1 d . . . . .
F3 F 0.7355(2) 0.49080(9) 0.53865(10) 0.0356(5) Uani 1 1 d . . . . .
F4 F 0.55505(19) 0.57063(9) 0.47029(8) 0.0303(4) Uani 1 1 d . . . . .
F5 F 0.37329(18) 0.66036(9) 0.52314(8) 0.0265(4) Uani 1 1 d . . . . .
F6 F 0.2735(3) 0.56443(11) 0.70998(10) 0.0549(5) Uani 1 1 d . . . . .
F11 F 0.5504(2) 0.74012(10) 0.70350(11) 0.0464(6) Uani 1 1 d . . . . .
F12 F 0.6458(2) 0.85503(11) 0.67844(12) 0.0501(6) Uani 1 1 d . . . . .
F13 F 0.5418(2) 0.93201(10) 0.58495(12) 0.0477(6) Uani 1 1 d . . . . .
F14 F 0.3272(2) 0.89483(10) 0.52093(10) 0.0441(5) Uani 1 1 d . . . . .
F15 F 0.21986(19) 0.78553(9) 0.54909(9) 0.0306(4) Uani 1 1 d . . . . .
F16 F 0.2235(2) 0.56602(9) 0.58301(9) 0.0333(4) Uani 1 1 d . . . . .
F17 F -0.0260(2) 0.56030(11) 0.54316(11) 0.0470(6) Uani 1 1 d . . . . .
F18 F -0.2250(2) 0.66501(13) 0.55894(14) 0.0636(8) Uani 1 1 d . . . . .
F19 F -0.1657(2) 0.77505(12) 0.61908(14) 0.0607(7) Uani 1 1 d . . . . .
F20 F 0.0838(2) 0.78205(9) 0.66071(10) 0.0408(5) Uani 1 1 d . . . . .
C50 C 0.4450(3) 0.63030(15) 0.62284(15) 0.0253(7) Uani 1 1 d . . . . .
C51 C 0.5437(4) 0.58985(15) 0.65523(15) 0.0289(7) Uani 1 1 d . . . . .
C52 C 0.6406(4) 0.54310(16) 0.62796(16) 0.0318(7) Uani 1 1 d . . . . .
C53 C 0.6436(3) 0.53596(15) 0.56599(16) 0.0267(7) Uani 1 1 d . . . . .
C54 C 0.5525(3) 0.57618(15) 0.53138(14) 0.0243(6) Uani 1 1 d . . . . .
C55 C 0.4597(3) 0.62190(14) 0.56017(14) 0.0220(6) Uani 1 1 d . . . . .
C56 C 0.2957(4) 0.67853(17) 0.72421(16) 0.0364(8) Uani 1 1 d . . . . .
C57 C 0.2697(5) 0.61737(18) 0.74736(17) 0.0432(10) Uani 1 1 d . . . . .
C62 C 0.3758(3) 0.75746(15) 0.62992(15) 0.0248(6) Uani 1 1 d . . . . .
C63 C 0.4895(3) 0.77783(16) 0.65832(16) 0.0301(7) Uani 1 1 d . . . . .
C64 C 0.5426(3) 0.83613(17) 0.64572(18) 0.0338(8) Uani 1 1 d . . . . .
C65 C 0.4890(4) 0.87596(16) 0.59908(17) 0.0327(8) Uani 1 1 d . . . . .
C66 C 0.3804(4) 0.85683(17) 0.56718(16) 0.0305(7) Uani 1 1 d . . . . .
C67 C 0.3274(3) 0.79883(15) 0.58306(15) 0.0250(6) Uani 1 1 d . . . . .
C68 C 0.1705(3) 0.67626(15) 0.62226(15) 0.0264(7) Uani 1 1 d . . . . .
C69 C 0.1326(3) 0.62053(16) 0.59302(15) 0.0287(7) Uani 1 1 d . . . . .
C70 C 0.0024(4) 0.61573(18) 0.57212(17) 0.0368(8) Uani 1 1 d . . . . .
C71 C -0.0973(4) 0.6678(2) 0.5796(2) 0.0425(9) Uani 1 1 d . . . . .
C72 C -0.0676(4) 0.72315(18) 0.6099(2) 0.0411(9) Uani 1 1 d . . . . .
C73 C 0.0624(4) 0.72584(16) 0.63058(17) 0.0335(8) Uani 1 1 d . . . . .
B1 B 0.3231(4) 0.68575(17) 0.65014(17) 0.0263(7) Uani 1 1 d . . . . .
F7 F 0.1942(5) 0.5457(2) 0.8242(2) 0.0549(5) Uani 0.629(3) 1 d D . P C 1
F8 F 0.1632(6) 0.64936(17) 0.90514(15) 0.0549(5) Uani 0.629(3) 1 d D . P C 1
F9 F 0.2035(6) 0.77327(17) 0.86453(16) 0.0549(5) Uani 0.629(3) 1 d D . P C 1
F10 F 0.2897(10) 0.7915(5) 0.7529(5) 0.0549(5) Uani 0.629(3) 1 d D . P C 1
C58 C 0.2219(13) 0.6067(3) 0.8062(3) 0.0578(19) Uani 0.629(3) 1 d D . P C 1
C59 C 0.2020(10) 0.6588(3) 0.8466(2) 0.0578(19) Uani 0.629(3) 1 d D . P C 1
C60 C 0.2233(10) 0.7206(2) 0.8263(3) 0.0578(19) Uani 0.629(3) 1 d D . P C 1
C61 C 0.275(3) 0.7277(6) 0.7675(3) 0.0578(19) Uani 0.629(3) 1 d D . P C 1
F7A F 0.2505(9) 0.5438(4) 0.8308(4) 0.0549(5) Uani 0.371(3) 1 d D . P C 2
F8A F 0.2701(10) 0.6416(3) 0.9112(3) 0.0549(5) Uani 0.371(3) 1 d D . P C 2
F9A F 0.3073(10) 0.7657(3) 0.8694(3) 0.0549(5) Uani 0.371(3) 1 d D . P C 2
F10A F 0.3109(17) 0.7922(8) 0.7504(8) 0.0549(5) Uani 0.371(3) 1 d D . P C 2
C58A C 0.264(2) 0.6053(4) 0.8094(5) 0.0578(19) Uani 0.371(3) 1 d D . P C 2
C59A C 0.2849(18) 0.6537(5) 0.8508(3) 0.0578(19) Uani 0.371(3) 1 d D . P C 2
C60A C 0.2942(18) 0.7164(4) 0.8292(4) 0.0578(19) Uani 0.371(3) 1 d D . P C 2
C61A C 0.292(6) 0.7294(11) 0.7667(5) 0.0578(19) Uani 0.371(3) 1 d D . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.282(2) . ?
Sc1 N1 2.190(3) . ?
Sc1 N2 2.190(2) . ?
Sc1 C42 2.228(4) . ?
Sc1 C46 2.211(3) . ?
Si1 C42 1.817(4) . ?
Si1 C43 1.878(4) . ?
Si1 C44 1.853(4) . ?
Si1 C45 1.875(4) . ?
Si1 C43A 1.878(4) . ?
Si1 C44A 1.891(4) . ?
Si1 C45A 1.879(4) . ?
Si2 C46 1.842(4) . ?
Si2 C47 1.882(4) . ?
Si2 C48 1.859(5) . ?
Si2 C49 1.880(4) . ?
O1 C11 1.414(4) . ?
O1 C12 1.407(3) . ?
N1 C4 1.412(4) . ?
N1 C24 1.369(4) . ?
N2 C5 1.414(4) . ?
N2 C33 1.369(4) . ?
N3 C24 1.356(4) . ?
N3 C25 1.383(4) . ?
N3 C27 1.485(4) . ?
N4 C24 1.349(4) . ?
N4 C26 1.382(4) . ?
N4 C30 1.494(4) . ?
N5 C33 1.351(4) . ?
N5 C34 1.386(4) . ?
N5 C36 1.484(4) . ?
N6 C33 1.348(4) . ?
N6 C35 1.387(4) . ?
N6 C39 1.484(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(5) . ?
C1 C10 1.399(5) . ?
C2 C3 1.393(5) . ?
C2 C16 1.549(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(5) . ?
C4 C11 1.393(4) . ?
C5 C6 1.399(4) . ?
C5 C12 1.394(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.404(5) . ?
C7 C8 1.390(5) . ?
C7 C20 1.550(4) . ?
C8 H8 0.9500 . ?
C8 C13 1.397(5) . ?
C9 C10 1.535(5) . ?
C9 C13 1.532(5) . ?
C9 C14 1.521(6) . ?
C9 C15 1.547(6) . ?
C10 C11 1.378(5) . ?
C12 C13 1.390(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.528(7) . ?
C16 C18 1.541(7) . ?
C16 C19 1.529(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.551(7) . ?
C20 C22 1.510(7) . ?
C20 C23 1.525(7) . ?
C20 C21A 1.59(3) . ?
C20 C22A 1.57(3) . ?
C20 C23A 1.41(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.342(5) . ?
C26 H26 0.9500 . ?
C27 H27 1.0000 . ?
C27 C28 1.517(5) . ?
C27 C29 1.525(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.500(6) . ?
C30 C32 1.517(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.344(5) . ?
C35 H35 0.9500 . ?
C36 H36 1.0000 . ?
C36 C37 1.521(5) . ?
C36 C38 1.513(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.511(5) . ?
C39 C41 1.519(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
F1 C51 1.353(4) . ?
F2 C52 1.347(4) . ?
F3 C53 1.345(4) . ?
F4 C54 1.346(4) . ?
F5 C55 1.362(3) . ?
F6 C57 1.350(4) . ?
F11 C63 1.354(4) . ?
F12 C64 1.347(4) . ?
F13 C65 1.341(4) . ?
F14 C66 1.348(4) . ?
F15 C67 1.358(4) . ?
F16 C69 1.354(4) . ?
F17 C70 1.354(4) . ?
F18 C71 1.351(4) . ?
F19 C72 1.356(4) . ?
F20 C73 1.360(4) . ?
C50 C51 1.398(4) . ?
C50 C55 1.390(4) . ?
C50 B1 1.652(5) . ?
C51 C52 1.393(5) . ?
C52 C53 1.368(5) . ?
C53 C54 1.376(4) . ?
C54 C55 1.371(4) . ?
C56 C57 1.392(5) . ?
C56 B1 1.654(5) . ?
C56 C61 1.374(12) . ?
C56 C61A 1.390(17) . ?
C57 C58 1.395(8) . ?
C57 C58A 1.386(11) . ?
C62 C63 1.396(5) . ?
C62 C67 1.381(4) . ?
C62 B1 1.662(5) . ?
C63 C64 1.377(5) . ?
C64 C65 1.375(5) . ?
C65 C66 1.382(5) . ?
C66 C67 1.387(4) . ?
C68 C69 1.394(5) . ?
C68 C73 1.386(5) . ?
C68 B1 1.664(5) . ?
C69 C70 1.383(5) . ?
C70 C71 1.363(6) . ?
C71 C72 1.370(6) . ?
C72 C73 1.372(5) . ?
F7 C58 1.357(4) . ?
F8 C59 1.355(4) . ?
F9 C60 1.354(4) . ?
F10 C61 1.357(4) . ?
C58 C59 1.376(7) . ?
C59 C60 1.370(6) . ?
C60 C61 1.397(10) . ?
F7A C58A 1.355(4) . ?
F8A C59A 1.357(4) . ?
F9A C60A 1.355(4) . ?
F10A C61A 1.357(4) . ?
C58A C59A 1.374(7) . ?
C59A C60A 1.371(7) . ?
C60A C61A 1.397(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sc1 O1 70.82(8) . . ?
N1 Sc1 C42 96.90(14) . . ?
N1 Sc1 C46 114.13(12) . . ?
N2 Sc1 O1 71.26(9) . . ?
N2 Sc1 N1 126.94(10) . . ?
N2 Sc1 C42 98.86(13) . . ?
N2 Sc1 C46 110.43(12) . . ?
C42 Sc1 O1 151.18(11) . . ?
C46 Sc1 O1 104.76(11) . . ?
C46 Sc1 C42 104.06(14) . . ?
C42 Si1 C43 109.6(3) . . ?
C42 Si1 C44 117.8(4) . . ?
C42 Si1 C45 103.9(3) . . ?
C42 Si1 C43A 115.4(4) . . ?
C42 Si1 C44A 101.3(4) . . ?
C42 Si1 C45A 118.6(3) . . ?
C44 Si1 C43 108.5(2) . . ?
C44 Si1 C45 109.2(2) . . ?
C45 Si1 C43 107.3(2) . . ?
C43A Si1 C44A 106.9(2) . . ?
C43A Si1 C45A 107.2(2) . . ?
C45A Si1 C44A 106.3(2) . . ?
C46 Si2 C47 113.9(2) . . ?
C46 Si2 C48 109.13(19) . . ?
C46 Si2 C49 110.31(18) . . ?
C48 Si2 C47 107.9(2) . . ?
C48 Si2 C49 108.9(2) . . ?
C49 Si2 C47 106.6(2) . . ?
C11 O1 Sc1 118.56(17) . . ?
C12 O1 Sc1 118.07(18) . . ?
C12 O1 C11 113.5(2) . . ?
C4 N1 Sc1 120.40(19) . . ?
C24 N1 Sc1 123.1(2) . . ?
C24 N1 C4 115.5(3) . . ?
C5 N2 Sc1 119.75(19) . . ?
C33 N2 Sc1 125.6(2) . . ?
C33 N2 C5 114.6(2) . . ?
C24 N3 C25 108.5(3) . . ?
C24 N3 C27 125.4(3) . . ?
C25 N3 C27 126.1(3) . . ?
C24 N4 C26 109.0(3) . . ?
C24 N4 C30 124.3(3) . . ?
C26 N4 C30 126.6(3) . . ?
C33 N5 C34 108.5(3) . . ?
C33 N5 C36 124.9(3) . . ?
C34 N5 C36 126.6(3) . . ?
C33 N6 C35 108.9(3) . . ?
C33 N6 C39 124.7(3) . . ?
C35 N6 C39 126.4(3) . . ?
C2 C1 H1 119.4 . . ?
C2 C1 C10 121.3(3) . . ?
C10 C1 H1 119.4 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 C16 121.8(4) . . ?
C3 C2 C16 119.0(3) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 N1 127.1(3) . . ?
C11 C4 N1 116.5(3) . . ?
C11 C4 C3 116.4(3) . . ?
C6 C5 N2 126.7(3) . . ?
C12 C5 N2 116.7(3) . . ?
C12 C5 C6 116.6(3) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.3(3) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C20 119.3(3) . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 C20 121.5(3) . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C13 121.8(3) . . ?
C13 C8 H8 119.1 . . ?
C10 C9 C15 108.0(3) . . ?
C13 C9 C10 106.9(3) . . ?
C13 C9 C15 108.9(3) . . ?
C14 C9 C10 111.6(3) . . ?
C14 C9 C13 111.9(3) . . ?
C14 C9 C15 109.3(4) . . ?
C1 C10 C9 124.6(3) . . ?
C11 C10 C1 117.0(3) . . ?
C11 C10 C9 118.4(3) . . ?
C4 C11 O1 113.7(3) . . ?
C10 C11 O1 121.6(3) . . ?
C10 C11 C4 124.5(3) . . ?
C5 C12 O1 114.2(3) . . ?
C13 C12 O1 121.2(3) . . ?
C13 C12 C5 124.5(3) . . ?
C8 C13 C9 124.8(3) . . ?
C12 C13 C8 116.6(3) . . ?
C12 C13 C9 118.6(3) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C2 112.0(4) . . ?
C17 C16 C18 108.8(5) . . ?
C17 C16 C19 108.8(5) . . ?
C18 C16 C2 108.5(4) . . ?
C19 C16 C2 109.8(4) . . ?
C19 C16 C18 108.9(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C20 C21 107.3(3) . . ?
C7 C20 C21A 112.7(10) . . ?
C7 C20 C22A 106.7(9) . . ?
C22 C20 C7 111.1(3) . . ?
C22 C20 C21 108.1(4) . . ?
C22 C20 C23 110.2(5) . . ?
C23 C20 C7 112.2(4) . . ?
C23 C20 C21 107.8(5) . . ?
C22A C20 C21A 103.7(19) . . ?
C23A C20 C7 109.3(10) . . ?
C23A C20 C21A 112(2) . . ?
C23A C20 C22A 112.3(19) . . ?
N3 C24 N1 126.3(3) . . ?
N4 C24 N1 126.3(3) . . ?
N4 C24 N3 107.3(3) . . ?
N3 C25 H25 126.1 . . ?
C26 C25 N3 107.7(3) . . ?
C26 C25 H25 126.1 . . ?
N4 C26 H26 126.3 . . ?
C25 C26 N4 107.4(3) . . ?
C25 C26 H26 126.3 . . ?
N3 C27 H27 108.3 . . ?
N3 C27 C28 109.7(3) . . ?
N3 C27 C29 110.9(3) . . ?
C28 C27 H27 108.3 . . ?
C28 C27 C29 111.4(3) . . ?
C29 C27 H27 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30 108.2 . . ?
N4 C30 C31 110.0(3) . . ?
N4 C30 C32 110.3(3) . . ?
C31 C30 H30 108.2 . . ?
C31 C30 C32 111.9(3) . . ?
C32 C30 H30 108.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 N2 126.1(3) . . ?
N6 C33 N2 126.3(3) . . ?
N6 C33 N5 107.6(3) . . ?
N5 C34 H34 126.1 . . ?
C35 C34 N5 107.8(3) . . ?
C35 C34 H34 126.1 . . ?
N6 C35 H35 126.4 . . ?
C34 C35 N6 107.2(3) . . ?
C34 C35 H35 126.4 . . ?
N5 C36 H36 108.0 . . ?
N5 C36 C37 109.9(3) . . ?
N5 C36 C38 110.6(3) . . ?
C37 C36 H36 108.0 . . ?
C38 C36 H36 108.0 . . ?
C38 C36 C37 112.2(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N6 C39 H39 108.1 . . ?
N6 C39 C40 110.9(3) . . ?
N6 C39 C41 109.9(3) . . ?
C40 C39 H39 108.1 . . ?
C40 C39 C41 111.6(3) . . ?
C41 C39 H39 108.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Sc1 C42 H42A 104.5 . . ?
Sc1 C42 H42B 104.5 . . ?
Si1 C42 Sc1 130.9(2) . . ?
Si1 C42 H42A 104.5 . . ?
Si1 C42 H42B 104.5 . . ?
H42A C42 H42B 105.7 . . ?
Sc1 C46 H46A 106.4 . . ?
Sc1 C46 H46B 106.4 . . ?
Si2 C46 Sc1 123.86(19) . . ?
Si2 C46 H46A 106.4 . . ?
Si2 C46 H46B 106.4 . . ?
H46A C46 H46B 106.4 . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si2 C48 H48A 109.5 . . ?
Si2 C48 H48B 109.5 . . ?
Si2 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si2 C49 H49A 109.5 . . ?
Si2 C49 H49B 109.5 . . ?
Si2 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si1 C45 H45A 109.5 . . ?
Si1 C45 H45B 109.5 . . ?
Si1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
Si1 C43A H43D 109.5 . . ?
Si1 C43A H43E 109.5 . . ?
Si1 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
Si1 C44A H44D 109.5 . . ?
Si1 C44A H44E 109.5 . . ?
Si1 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
Si1 C45A H45D 109.5 . . ?
Si1 C45A H45E 109.5 . . ?
Si1 C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C51 C50 B1 128.0(3) . . ?
C55 C50 C51 112.6(3) . . ?
C55 C50 B1 119.4(3) . . ?
F1 C51 C50 120.8(3) . . ?
F1 C51 C52 115.5(3) . . ?
C52 C51 C50 123.7(3) . . ?
F2 C52 C51 120.1(3) . . ?
F2 C52 C53 120.1(3) . . ?
C53 C52 C51 119.7(3) . . ?
F3 C53 C52 120.8(3) . . ?
F3 C53 C54 119.8(3) . . ?
C52 C53 C54 119.3(3) . . ?
F4 C54 C53 120.3(3) . . ?
F4 C54 C55 120.8(3) . . ?
C55 C54 C53 118.9(3) . . ?
F5 C55 C50 118.6(3) . . ?
F5 C55 C54 115.8(3) . . ?
C54 C55 C50 125.6(3) . . ?
C57 C56 B1 118.9(3) . . ?
C61 C56 C57 111.9(4) . . ?
C61 C56 B1 128.6(4) . . ?
C61A C56 C57 115.4(6) . . ?
C61A C56 B1 125.7(5) . . ?
F6 C57 C56 120.0(3) . . ?
F6 C57 C58 114.6(4) . . ?
F6 C57 C58A 117.1(4) . . ?
C56 C57 C58 125.0(4) . . ?
C58A C57 C56 121.9(5) . . ?
C63 C62 B1 119.1(3) . . ?
C67 C62 C63 113.2(3) . . ?
C67 C62 B1 127.4(3) . . ?
F11 C63 C62 119.2(3) . . ?
F11 C63 C64 116.2(3) . . ?
C64 C63 C62 124.5(3) . . ?
F12 C64 C63 121.1(3) . . ?
F12 C64 C65 119.3(3) . . ?
C65 C64 C63 119.5(3) . . ?
F13 C65 C64 120.5(3) . . ?
F13 C65 C66 121.0(3) . . ?
C64 C65 C66 118.6(3) . . ?
F14 C66 C65 119.6(3) . . ?
F14 C66 C67 120.8(3) . . ?
C65 C66 C67 119.7(3) . . ?
F15 C67 C62 121.3(3) . . ?
F15 C67 C66 114.5(3) . . ?
C62 C67 C66 124.2(3) . . ?
C69 C68 B1 127.3(3) . . ?
C73 C68 C69 112.9(3) . . ?
C73 C68 B1 119.8(3) . . ?
F16 C69 C68 121.3(3) . . ?
F16 C69 C70 114.7(3) . . ?
C70 C69 C68 124.0(3) . . ?
F17 C70 C69 120.6(3) . . ?
F17 C70 C71 119.7(3) . . ?
C71 C70 C69 119.7(3) . . ?
F18 C71 C70 121.1(4) . . ?
F18 C71 C72 119.8(4) . . ?
C70 C71 C72 119.0(3) . . ?
F19 C72 C71 120.2(4) . . ?
F19 C72 C73 120.2(4) . . ?
C71 C72 C73 119.6(3) . . ?
F20 C73 C68 119.1(3) . . ?
F20 C73 C72 116.2(3) . . ?
C72 C73 C68 124.7(3) . . ?
C50 B1 C56 113.5(3) . . ?
C50 B1 C62 103.1(3) . . ?
C50 B1 C68 112.3(3) . . ?
C56 B1 C62 113.9(3) . . ?
C56 B1 C68 101.8(3) . . ?
C62 B1 C68 112.6(3) . . ?
F7 C58 C57 120.9(5) . . ?
F7 C58 C59 119.4(6) . . ?
C59 C58 C57 119.6(4) . . ?
F8 C59 C58 121.0(5) . . ?
F8 C59 C60 120.8(5) . . ?
C60 C59 C58 118.2(4) . . ?
F9 C60 C59 120.0(5) . . ?
F9 C60 C61 120.5(6) . . ?
C59 C60 C61 119.3(5) . . ?
C56 C61 C60 125.7(7) . . ?
F10 C61 C56 120.7(7) . . ?
F10 C61 C60 113.2(9) . . ?
F7A C58A C57 120.7(7) . . ?
F7A C58A C59A 118.1(9) . . ?
C59A C58A C57 120.9(6) . . ?
F8A C59A C58A 119.3(9) . . ?
F8A C59A C60A 121.6(8) . . ?
C60A C59A C58A 117.9(6) . . ?
F9A C60A C59A 119.0(8) . . ?
F9A C60A C61A 120.2(10) . . ?
C59A C60A C61A 120.8(8) . . ?
C56 C61A C60A 121.4(13) . . ?
F10A C61A C56 121.9(10) . . ?
F10A C61A C60A 115.6(14) . . ?

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
Sc1 O1 C11 C4 -0.8(3) . . . . ?
Sc1 O1 C11 C10 -176.6(2) . . . . ?
Sc1 O1 C12 C5 1.9(3) . . . . ?
Sc1 O1 C12 C13 177.5(2) . . . . ?
Sc1 N1 C4 C3 176.6(3) . . . . ?
Sc1 N1 C4 C11 -2.2(4) . . . . ?
Sc1 N1 C24 N3 -87.3(4) . . . . ?
Sc1 N1 C24 N4 89.9(3) . . . . ?
Sc1 N2 C5 C6 -178.6(2) . . . . ?
Sc1 N2 C5 C12 -0.6(3) . . . . ?
Sc1 N2 C33 N5 85.2(4) . . . . ?
Sc1 N2 C33 N6 -94.3(3) . . . . ?
O1 C12 C13 C8 -176.6(3) . . . . ?
O1 C12 C13 C9 3.1(4) . . . . ?
N1 C4 C11 O1 1.8(4) . . . . ?
N1 C4 C11 C10 177.5(3) . . . . ?
N2 C5 C6 C7 176.4(3) . . . . ?
N2 C5 C12 O1 -0.9(4) . . . . ?
N2 C5 C12 C13 -176.3(3) . . . . ?
N3 C25 C26 N4 0.2(4) . . . . ?
N5 C34 C35 N6 -0.8(4) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
C1 C2 C16 C17 2.9(7) . . . . ?
C1 C2 C16 C18 -117.2(5) . . . . ?
C1 C2 C16 C19 123.8(4) . . . . ?
C1 C10 C11 O1 175.9(3) . . . . ?
C1 C10 C11 C4 0.5(5) . . . . ?
C2 C1 C10 C9 -179.5(4) . . . . ?
C2 C1 C10 C11 0.1(5) . . . . ?
C2 C3 C4 N1 -177.0(3) . . . . ?
C2 C3 C4 C11 1.8(5) . . . . ?
C3 C2 C16 C17 -177.1(5) . . . . ?
C3 C2 C16 C18 62.8(5) . . . . ?
C3 C2 C16 C19 -56.2(5) . . . . ?
C3 C4 C11 O1 -177.1(3) . . . . ?
C3 C4 C11 C10 -1.4(5) . . . . ?
C4 N1 C24 N3 81.4(4) . . . . ?
C4 N1 C24 N4 -101.3(4) . . . . ?
C5 N2 C33 N5 -96.4(4) . . . . ?
C5 N2 C33 N6 84.2(4) . . . . ?
C5 C6 C7 C8 0.8(5) . . . . ?
C5 C6 C7 C20 -176.6(3) . . . . ?
C5 C12 C13 C8 -1.5(5) . . . . ?
C5 C12 C13 C9 178.2(3) . . . . ?
C6 C5 C12 O1 177.3(3) . . . . ?
C6 C5 C12 C13 1.9(5) . . . . ?
C6 C7 C8 C13 -0.4(5) . . . . ?
C6 C7 C20 C21 66.8(5) . . . . ?
C6 C7 C20 C22 -51.2(5) . . . . ?
C6 C7 C20 C23 -175.0(5) . . . . ?
C6 C7 C20 C21A -12.5(19) . . . . ?
C6 C7 C20 C22A -125.6(13) . . . . ?
C6 C7 C20 C23A 112.8(19) . . . . ?
C7 C8 C13 C9 -179.0(3) . . . . ?
C7 C8 C13 C12 0.7(5) . . . . ?
C8 C7 C20 C21 -110.5(5) . . . . ?
C8 C7 C20 C22 131.5(5) . . . . ?
C8 C7 C20 C23 7.7(6) . . . . ?
C8 C7 C20 C21A 170.2(19) . . . . ?
C8 C7 C20 C22A 57.1(14) . . . . ?
C8 C7 C20 C23A -64.6(19) . . . . ?
C9 C10 C11 O1 -4.6(5) . . . . ?
C9 C10 C11 C4 -180.0(3) . . . . ?
C10 C1 C2 C3 0.4(6) . . . . ?
C10 C1 C2 C16 -179.6(4) . . . . ?
C10 C9 C13 C8 143.7(3) . . . . ?
C10 C9 C13 C12 -35.9(4) . . . . ?
C11 O1 C12 C5 -143.4(3) . . . . ?
C11 O1 C12 C13 32.1(4) . . . . ?
C12 O1 C11 C4 144.4(3) . . . . ?
C12 O1 C11 C10 -31.4(4) . . . . ?
C12 C5 C6 C7 -1.5(4) . . . . ?
C13 C9 C10 C1 -143.8(4) . . . . ?
C13 C9 C10 C11 36.7(4) . . . . ?
C14 C9 C10 C1 -21.1(5) . . . . ?
C14 C9 C10 C11 159.4(3) . . . . ?
C14 C9 C13 C8 21.2(5) . . . . ?
C14 C9 C13 C12 -158.5(3) . . . . ?
C15 C9 C10 C1 99.1(4) . . . . ?
C15 C9 C10 C11 -80.4(4) . . . . ?
C15 C9 C13 C8 -99.8(4) . . . . ?
C15 C9 C13 C12 80.5(4) . . . . ?
C16 C2 C3 C4 178.6(4) . . . . ?
C20 C7 C8 C13 176.9(3) . . . . ?
C24 N1 C4 C3 7.5(4) . . . . ?
C24 N1 C4 C11 -171.3(3) . . . . ?
C24 N3 C25 C26 0.1(4) . . . . ?
C24 N3 C27 C28 -110.0(4) . . . . ?
C24 N3 C27 C29 126.5(3) . . . . ?
C24 N4 C26 C25 -0.5(4) . . . . ?
C24 N4 C30 C31 83.4(4) . . . . ?
C24 N4 C30 C32 -152.7(3) . . . . ?
C25 N3 C24 N1 177.3(3) . . . . ?
C25 N3 C24 N4 -0.4(4) . . . . ?
C25 N3 C27 C28 68.1(4) . . . . ?
C25 N3 C27 C29 -55.4(4) . . . . ?
C26 N4 C24 N1 -177.2(3) . . . . ?
C26 N4 C24 N3 0.5(4) . . . . ?
C26 N4 C30 C31 -92.8(4) . . . . ?
C26 N4 C30 C32 31.0(5) . . . . ?
C27 N3 C24 N1 -4.3(5) . . . . ?
C27 N3 C24 N4 178.0(3) . . . . ?
C27 N3 C25 C26 -178.3(3) . . . . ?
C30 N4 C24 N1 6.0(5) . . . . ?
C30 N4 C24 N3 -176.3(3) . . . . ?
C30 N4 C26 C25 176.2(3) . . . . ?
C33 N2 C5 C6 2.9(4) . . . . ?
C33 N2 C5 C12 -179.1(3) . . . . ?
C33 N5 C34 C35 0.9(4) . . . . ?
C33 N5 C36 C37 93.8(4) . . . . ?
C33 N5 C36 C38 -141.8(3) . . . . ?
C33 N6 C35 C34 0.4(4) . . . . ?
C33 N6 C39 C40 -105.7(4) . . . . ?
C33 N6 C39 C41 130.4(3) . . . . ?
C34 N5 C33 N2 179.8(3) . . . . ?
C34 N5 C33 N6 -0.7(4) . . . . ?
C34 N5 C36 C37 -82.3(4) . . . . ?
C34 N5 C36 C38 42.0(4) . . . . ?
C35 N6 C33 N2 179.8(3) . . . . ?
C35 N6 C33 N5 0.2(4) . . . . ?
C35 N6 C39 C40 74.0(4) . . . . ?
C35 N6 C39 C41 -49.9(5) . . . . ?
C36 N5 C33 N2 3.0(5) . . . . ?
C36 N5 C33 N6 -177.4(3) . . . . ?
C36 N5 C34 C35 177.6(3) . . . . ?
C39 N6 C33 N2 -0.5(5) . . . . ?
C39 N6 C33 N5 180.0(3) . . . . ?
C39 N6 C35 C34 -179.4(3) . . . . ?
C47 Si2 C46 Sc1 179.2(2) . . . . ?
C48 Si2 C46 Sc1 58.6(3) . . . . ?
C49 Si2 C46 Sc1 -60.9(3) . . . . ?
C43 Si1 C42 Sc1 -178.0(3) . . . . ?
C44 Si1 C42 Sc1 57.3(4) . . . . ?
C45 Si1 C42 Sc1 -63.5(4) . . . . ?
C43A Si1 C42 Sc1 -171.6(4) . . . . ?
C44A Si1 C42 Sc1 73.3(4) . . . . ?
C45A Si1 C42 Sc1 -42.5(5) . . . . ?
F1 C51 C52 F2 0.4(5) . . . . ?
F1 C51 C52 C53 -179.2(3) . . . . ?
F2 C52 C53 F3 0.9(5) . . . . ?
F2 C52 C53 C54 -178.2(3) . . . . ?
F3 C53 C54 F4 -0.1(4) . . . . ?
F3 C53 C54 C55 -180.0(3) . . . . ?
F4 C54 C55 F5 -0.3(4) . . . . ?
F4 C54 C55 C50 177.6(3) . . . . ?
F6 C57 C58 F7 5.6(12) . . . . ?
F6 C57 C58 C59 -174.2(8) . . . . ?
F6 C57 C58A F7A -6(2) . . . . ?
F6 C57 C58A C59A 168.0(14) . . . . ?
F11 C63 C64 F12 -2.4(5) . . . . ?
F11 C63 C64 C65 177.9(3) . . . . ?
F12 C64 C65 F13 2.2(5) . . . . ?
F12 C64 C65 C66 -178.0(3) . . . . ?
F13 C65 C66 F14 0.4(5) . . . . ?
F13 C65 C66 C67 -179.6(3) . . . . ?
F14 C66 C67 F15 -0.8(5) . . . . ?
F14 C66 C67 C62 -179.7(3) . . . . ?
F16 C69 C70 F17 -1.2(5) . . . . ?
F16 C69 C70 C71 -179.8(3) . . . . ?
F17 C70 C71 F18 0.5(6) . . . . ?
F17 C70 C71 C72 179.0(3) . . . . ?
F18 C71 C72 F19 0.0(6) . . . . ?
F18 C71 C72 C73 -179.8(3) . . . . ?
F19 C72 C73 F20 0.9(5) . . . . ?
F19 C72 C73 C68 -178.4(3) . . . . ?
C50 C51 C52 F2 -179.1(3) . . . . ?
C50 C51 C52 C53 1.3(5) . . . . ?
C51 C50 C55 F5 -177.4(3) . . . . ?
C51 C50 C55 C54 4.7(4) . . . . ?
C51 C50 B1 C56 -15.4(5) . . . . ?
C51 C50 B1 C62 108.4(4) . . . . ?
C51 C50 B1 C68 -130.2(3) . . . . ?
C51 C52 C53 F3 -179.5(3) . . . . ?
C51 C52 C53 C54 1.4(5) . . . . ?
C52 C53 C54 F4 179.0(3) . . . . ?
C52 C53 C54 C55 -0.8(5) . . . . ?
C53 C54 C55 F5 179.6(3) . . . . ?
C53 C54 C55 C50 -2.5(5) . . . . ?
C55 C50 C51 F1 176.5(3) . . . . ?
C55 C50 C51 C52 -4.0(5) . . . . ?
C55 C50 B1 C56 167.0(3) . . . . ?
C55 C50 B1 C62 -69.2(3) . . . . ?
C55 C50 B1 C68 52.2(4) . . . . ?
C56 C57 C58 F7 177.4(7) . . . . ?
C56 C57 C58 C59 -2.4(14) . . . . ?
C56 C57 C58A F7A -174.2(12) . . . . ?
C56 C57 C58A C59A 0(2) . . . . ?
C57 C56 B1 C50 -53.6(5) . . . . ?
C57 C56 B1 C62 -171.2(3) . . . . ?
C57 C56 B1 C68 67.3(4) . . . . ?
C57 C56 C61 F10 -177(2) . . . . ?
C57 C56 C61 C60 -5(3) . . . . ?
C57 C56 C61A F10A -178(3) . . . . ?
C57 C56 C61A C60A 15(5) . . . . ?
C57 C58 C59 F8 -176.2(8) . . . . ?
C57 C58 C59 C60 3.4(15) . . . . ?
C57 C58A C59A F8A 175.8(15) . . . . ?
C57 C58A C59A C60A 8(3) . . . . ?
C62 C63 C64 F12 174.6(3) . . . . ?
C62 C63 C64 C65 -5.2(6) . . . . ?
C63 C62 C67 F15 178.0(3) . . . . ?
C63 C62 C67 C66 -3.2(5) . . . . ?
C63 C62 B1 C50 -70.1(4) . . . . ?
C63 C62 B1 C56 53.4(4) . . . . ?
C63 C62 B1 C68 168.7(3) . . . . ?
C63 C64 C65 F13 -178.1(3) . . . . ?
C63 C64 C65 C66 1.7(5) . . . . ?
C64 C65 C66 F14 -179.4(3) . . . . ?
C64 C65 C66 C67 0.6(5) . . . . ?
C65 C66 C67 F15 179.2(3) . . . . ?
C65 C66 C67 C62 0.3(5) . . . . ?
C67 C62 C63 F11 -177.4(3) . . . . ?
C67 C62 C63 C64 5.7(5) . . . . ?
C67 C62 B1 C50 103.6(4) . . . . ?
C67 C62 B1 C56 -132.9(3) . . . . ?
C67 C62 B1 C68 -17.6(5) . . . . ?
C68 C69 C70 F17 178.8(3) . . . . ?
C68 C69 C70 C71 0.2(5) . . . . ?
C69 C68 C73 F20 177.4(3) . . . . ?
C69 C68 C73 C72 -3.3(5) . . . . ?
C69 C68 B1 C50 17.0(4) . . . . ?
C69 C68 B1 C56 -104.8(4) . . . . ?
C69 C68 B1 C62 132.8(3) . . . . ?
C69 C70 C71 F18 179.1(3) . . . . ?
C69 C70 C71 C72 -2.4(6) . . . . ?
C70 C71 C72 F19 -178.6(3) . . . . ?
C70 C71 C72 C73 1.7(6) . . . . ?
C71 C72 C73 F20 -179.4(3) . . . . ?
C71 C72 C73 C68 1.3(6) . . . . ?
C73 C68 C69 F16 -177.5(3) . . . . ?
C73 C68 C69 C70 2.5(5) . . . . ?
C73 C68 B1 C50 -167.2(3) . . . . ?
C73 C68 B1 C56 71.0(3) . . . . ?
C73 C68 B1 C62 -51.3(4) . . . . ?
B1 C50 C51 F1 -1.3(5) . . . . ?
B1 C50 C51 C52 178.2(3) . . . . ?
B1 C50 C55 F5 0.5(4) . . . . ?
B1 C50 C55 C54 -177.3(3) . . . . ?
B1 C56 C57 F6 3.2(6) . . . . ?
B1 C56 C57 C58 -168.3(7) . . . . ?
B1 C56 C57 C58A 171.2(12) . . . . ?
B1 C56 C61 F10 -7(4) . . . . ?
B1 C56 C61 C60 164.9(16) . . . . ?
B1 C56 C61A F10A 0(6) . . . . ?
B1 C56 C61A C60A -168(2) . . . . ?
B1 C62 C63 F11 -2.9(5) . . . . ?
B1 C62 C63 C64 -179.8(3) . . . . ?
B1 C62 C67 F15 3.9(5) . . . . ?
B1 C62 C67 C66 -177.2(3) . . . . ?
B1 C68 C69 F16 -1.4(5) . . . . ?
B1 C68 C69 C70 178.6(3) . . . . ?
B1 C68 C73 F20 1.0(5) . . . . ?
B1 C68 C73 C72 -179.7(3) . . . . ?
F7 C58 C59 F8 4.0(15) . . . . ?
F7 C58 C59 C60 -176.4(9) . . . . ?
F8 C59 C60 F9 -1.1(14) . . . . ?
F8 C59 C60 C61 174.1(16) . . . . ?
F9 C60 C61 C56 -178(2) . . . . ?
F9 C60 C61 F10 -6(3) . . . . ?
C58 C59 C60 F9 179.3(9) . . . . ?
C58 C59 C60 C61 -5.5(19) . . . . ?
C59 C60 C61 C56 7(3) . . . . ?
C59 C60 C61 F10 179.1(16) . . . . ?
C61 C56 C57 F6 174.6(15) . . . . ?
C61 C56 C57 C58 3.1(15) . . . . ?
C61 C56 B1 C50 136.6(18) . . . . ?
C61 C56 B1 C62 19.0(19) . . . . ?
C61 C56 B1 C68 -102.4(18) . . . . ?
F7A C58A C59A F8A -10(3) . . . . ?
F7A C58A C59A C60A -177.9(15) . . . . ?
F8A C59A C60A F9A 9(2) . . . . ?
F8A C59A C60A C61A -172(3) . . . . ?
F9A C60A C61A C56 172(3) . . . . ?
F9A C60A C61A F10A 4(5) . . . . ?
C58A C59A C60A F9A 176.5(15) . . . . ?
C58A C59A C60A C61A -4(3) . . . . ?
C59A C60A C61A C56 -8(6) . . . . ?
C59A C60A C61A F10A -176(3) . . . . ?
C61A C56 C57 F6 -179(3) . . . . ?
C61A C56 C57 C58A -11(2) . . . . ?
C61A C56 B1 C50 129(3) . . . . ?
C61A C56 B1 C62 11(3) . . . . ?
C61A C56 B1 C68 -110(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 215 electrons were 
found in a volume of 772Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C6H5F] per Asymmetric Unit 
which account for 200 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 772.1 215.0 '4 C6H5F'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
