# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_001ZRT20
_database_code_depnum_ccdc_archive 'CCDC 2014306'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_001ZRT20            
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        3.2 Ratio 
RESPONSE: C23 is a methylene C atom in the bound tetrahydrofuran molecule.
It shows an elongated thermal ellipsoid which is consistent with the 
wagging up-down motion expected of this solvent.
;
_vrf_PLAT241_001ZRT20            
;
PROBLEM: High   MainMol Ueq as Compared to Neighbors of        C23 Check   
RESPONSE: C23 is a methylene C atom in the bound tetrahydrofuran molecule.
It shows an elongated thermal ellipsoid which is consistent with the 
wagging up-down motion expected of this solvent.
;
_vrf_PLAT911_001ZRT20            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: A data strategy to collection 99.9% of data to 0.80 angstrom resolution
and with redundancy of 3.
;
_vrf_PLAT977_001ZRT20            
;
PROBLEM: Check Negative Difference Density on H22A             -0.34 eA-3  
RESPONSE: H22A and H23A are H atoms bound to C22 and C23 which are methylene
C atoms part of the bound tetrahydrofuran molecule. They have been added
as part of AFIX23 commands for attaching methylene H atoms. It is possible 
that the higher thermal motion of this group, relative to the rest of the molecule,
which is was not felt necessary to model further may have led to this error.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H41 Cl N O Sc Si'
_chemical_formula_sum            'C25 H41 Cl N O Sc Si'
_chemical_formula_weight         480.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2397(4)
_cell_length_b                   10.9358(4)
_cell_length_c                   12.4015(4)
_cell_angle_alpha                89.006(3)
_cell_angle_beta                 85.166(3)
_cell_angle_gamma                67.359(4)
_cell_volume                     1276.96(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10931
_cell_measurement_theta_min      3.5680
_cell_measurement_theta_max      77.0500

_exptl_crystal_description       shard
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    3.988
_shelx_estimated_absorpt_T_min   0.432
_shelx_estimated_absorpt_T_max   0.621
_exptl_absorpt_correction_T_min  0.84075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.824
_oxdiff_exptl_absorpt_empirical_full_max 1.255
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            15537
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.577
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5222
_reflns_number_gt                4966
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
;
SUPERFLIP
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+0.7983P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5222
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.16462(18) 0.22675(17) 0.29403(14) 0.0278(3) Uani 1 1 d . . . . .
C2 C 0.21010(19) 0.18365(18) 0.39972(16) 0.0313(4) Uani 1 1 d . . . . .
C3 C 0.1017(2) 0.24714(18) 0.48157(14) 0.0296(4) Uani 1 1 d . . . . .
C4 C -0.1519(2) 0.43469(17) 0.47136(14) 0.0287(4) Uani 1 1 d . . . . .
C5 C -0.2440(2) 0.51161(17) 0.39922(15) 0.0308(4) Uani 1 1 d . . . . .
C6 C -0.20098(19) 0.50765(17) 0.28602(14) 0.0290(4) Uani 1 1 d . . . . .
C7 C -0.06796(19) 0.42318(17) 0.24473(13) 0.0261(3) Uani 1 1 d . . . . .
C8 C 0.02431(18) 0.33109(16) 0.31508(13) 0.0238(3) Uani 1 1 d . . . . .
C9 C -0.01639(19) 0.34137(17) 0.42973(13) 0.0253(3) Uani 1 1 d . . . . .
C10 C 0.3544(2) 0.0833(2) 0.4227(2) 0.0452(5) Uani 1 1 d . . . . .
H10A H 0.372739 0.095408 0.497215 0.068 Uiso 1 1 calc R U . . .
H10B H 0.427425 0.095591 0.372485 0.068 Uiso 1 1 calc R U . . .
H10C H 0.356757 -0.006355 0.413160 0.068 Uiso 1 1 calc R U . . .
C11 C 0.1165(3) 0.2228(2) 0.60099(16) 0.0427(5) Uani 1 1 d . . . . .
H11A H 0.202832 0.144623 0.610952 0.064 Uiso 1 1 calc R U . . .
H11B H 0.033690 0.207807 0.634048 0.064 Uiso 1 1 calc R U . . .
H11C H 0.122603 0.300181 0.635460 0.064 Uiso 1 1 calc R U . . .
C12 C -0.1912(3) 0.4520(2) 0.59193(16) 0.0430(5) Uani 1 1 d . . . . .
H12A H -0.244826 0.546073 0.609544 0.065 Uiso 1 1 calc R U . . .
H12B H -0.104650 0.419552 0.630218 0.065 Uiso 1 1 calc R U . . .
H12C H -0.249725 0.401552 0.614219 0.065 Uiso 1 1 calc R U . . .
C13 C -0.3904(2) 0.6090(2) 0.4400(2) 0.0475(5) Uani 1 1 d . . . . .
H13A H -0.410250 0.591769 0.516193 0.071 Uiso 1 1 calc R U . . .
H13B H -0.461658 0.598638 0.397094 0.071 Uiso 1 1 calc R U . . .
H13C H -0.393820 0.699593 0.433135 0.071 Uiso 1 1 calc R U . . .
C14 C -0.3012(2) 0.6038(2) 0.21202(18) 0.0417(5) Uani 1 1 d . . . . .
H14A H -0.300153 0.692190 0.221614 0.063 Uiso 1 1 calc R U . . .
H14B H -0.397591 0.607277 0.229944 0.063 Uiso 1 1 calc R U . . .
H14C H -0.270522 0.574138 0.136637 0.063 Uiso 1 1 calc R U . . .
C15 C -0.0135(2) 0.4380(2) 0.13036(14) 0.0361(4) Uani 1 1 d . . . . .
H15A H -0.055878 0.399220 0.079690 0.054 Uiso 1 1 calc R U . . .
H15B H 0.090098 0.392180 0.122209 0.054 Uiso 1 1 calc R U . . .
H15C H -0.039219 0.532222 0.114915 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1992(3) 0.1535(2) 0.03319(17) 0.0559(7) Uani 1 1 d . . . . .
H16A H 0.234938 0.074735 -0.014277 0.084 Uiso 1 1 calc R U . . .
H16B H 0.251888 0.209919 0.013653 0.084 Uiso 1 1 calc R U . . .
H16C H 0.098074 0.202940 0.024814 0.084 Uiso 1 1 calc R U . . .
C17 C 0.4190(2) -0.0053(3) 0.1705(3) 0.0639(8) Uani 1 1 d . . . . .
H17A H 0.440053 -0.061840 0.234114 0.096 Uiso 1 1 calc R U . . .
H17B H 0.473415 0.051493 0.168394 0.096 Uiso 1 1 calc R U . . .
H17C H 0.445227 -0.060882 0.104779 0.096 Uiso 1 1 calc R U . . .
C18 C 0.09713(19) -0.08541(18) 0.16590(14) 0.0284(3) Uani 1 1 d . . . . .
H18A H 0.077844 -0.059019 0.090264 0.034 Uiso 1 1 calc R U . . .
H18B H 0.012848 -0.098351 0.200682 0.034 Uiso 1 1 calc R U . . .
C19 C 0.22402(19) -0.21759(18) 0.16418(14) 0.0306(4) Uani 1 1 d . . . . .
H19A H 0.306671 -0.208182 0.123003 0.037 Uiso 1 1 calc R U . . .
H19B H 0.249050 -0.241666 0.239192 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1931(2) -0.32770(19) 0.11311(15) 0.0345(4) Uani 1 1 d . . . . .
H20A H 0.111531 -0.337692 0.155436 0.041 Uiso 1 1 calc R U . . .
H20B H 0.165266 -0.301781 0.038973 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3177(2) -0.4603(2) 0.10728(18) 0.0454(5) Uani 1 1 d . . . . .
H21A H 0.400445 -0.450474 0.068452 0.068 Uiso 1 1 calc R U . . .
H21B H 0.293076 -0.524977 0.068905 0.068 Uiso 1 1 calc R U . . .
H21C H 0.340116 -0.491010 0.180720 0.068 Uiso 1 1 calc R U . . .
C22 C -0.2017(2) 0.1893(3) 0.17650(15) 0.0449(5) Uani 1 1 d . . . . .
H22A H -0.162774 0.255511 0.150491 0.054 Uiso 1 1 calc R U . . .
H22B H -0.147221 0.104497 0.137150 0.054 Uiso 1 1 calc R U . . .
C23 C -0.3498(3) 0.2343(4) 0.15814(19) 0.0764(10) Uani 1 1 d . . . . .
H23A H -0.372985 0.159286 0.135168 0.092 Uiso 1 1 calc R U . . .
H23B H -0.373030 0.301765 0.100876 0.092 Uiso 1 1 calc R U . . .
C24 C -0.4325(2) 0.2931(2) 0.26340(17) 0.0437(5) Uani 1 1 d . . . . .
H24A H -0.456478 0.389809 0.266762 0.052 Uiso 1 1 calc R U . . .
H24B H -0.521306 0.276708 0.272955 0.052 Uiso 1 1 calc R U . . .
C25 C -0.33403(19) 0.2230(2) 0.34797(16) 0.0403(5) Uani 1 1 d . . . . .
H25A H -0.340668 0.285374 0.407050 0.048 Uiso 1 1 calc R U . . .
H25B H -0.358552 0.149844 0.379156 0.048 Uiso 1 1 calc R U . . .
N1 N 0.11406(15) 0.02284(14) 0.22199(11) 0.0252(3) Uani 1 1 d . . . . .
O1 O -0.19103(12) 0.17119(12) 0.29313(9) 0.0266(2) Uani 1 1 d . . . . .
Si1 Si 0.22360(5) 0.10100(5) 0.17856(4) 0.03168(12) Uani 1 1 d . . . . .
Sc1 Sc 0.01521(3) 0.11068(3) 0.36655(2) 0.01950(9) Uani 1 1 d . . . . .
Cl1 Cl 0.14917(4) -0.10877(4) 0.45946(3) 0.02382(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.438(2) . ?
C1 C8 1.456(2) . ?
C1 Si1 1.8947(19) . ?
C1 Sc1 2.4462(16) . ?
C2 C3 1.409(3) . ?
C2 C10 1.510(3) . ?
C2 Sc1 2.4828(17) . ?
C3 C9 1.445(2) . ?
C3 C11 1.510(2) . ?
C3 Sc1 2.5203(17) . ?
C4 C5 1.379(3) . ?
C4 C9 1.429(2) . ?
C4 C12 1.511(2) . ?
C5 C6 1.432(3) . ?
C5 C13 1.516(3) . ?
C6 C7 1.379(3) . ?
C6 C14 1.515(2) . ?
C7 C8 1.430(2) . ?
C7 C15 1.509(2) . ?
C8 C9 1.441(2) . ?
C8 Sc1 2.5170(16) . ?
C9 Sc1 2.5456(16) . ?
C16 Si1 1.890(2) . ?
C17 Si1 1.883(2) . ?
C18 N1 1.457(2) . ?
C18 C19 1.526(2) . ?
C19 C20 1.518(3) . ?
C20 C21 1.516(3) . ?
C22 C23 1.440(3) . ?
C22 O1 1.464(2) . ?
C23 C24 1.503(3) . ?
C24 C25 1.503(3) . ?
C25 O1 1.461(2) . ?
N1 Si1 1.7028(15) . ?
N1 Sc1 2.0412(14) . ?
O1 Sc1 2.2257(12) . ?
Si1 Sc1 2.9993(5) . ?
Sc1 Cl1 2.5700(5) . ?
Sc1 Cl1 2.6273(5) 2_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 104.50(15) . . ?
C2 C1 Si1 118.79(13) . . ?
C8 C1 Si1 126.30(13) . . ?
C2 C1 Sc1 74.43(9) . . ?
C8 C1 Sc1 75.63(9) . . ?
Si1 C1 Sc1 86.43(6) . . ?
C3 C2 C1 111.32(16) . . ?
C3 C2 C10 123.20(18) . . ?
C1 C2 C10 125.47(18) . . ?
C3 C2 Sc1 75.11(10) . . ?
C1 C2 Sc1 71.64(9) . . ?
C10 C2 Sc1 120.37(12) . . ?
C2 C3 C9 107.40(15) . . ?
C2 C3 C11 124.09(18) . . ?
C9 C3 C11 128.41(18) . . ?
C2 C3 Sc1 72.19(10) . . ?
C9 C3 Sc1 74.40(9) . . ?
C11 C3 Sc1 121.81(12) . . ?
C5 C4 C9 118.52(16) . . ?
C5 C4 C12 120.81(18) . . ?
C9 C4 C12 120.63(17) . . ?
C4 C5 C6 121.13(17) . . ?
C4 C5 C13 120.09(18) . . ?
C6 C5 C13 118.67(18) . . ?
C7 C6 C5 121.19(16) . . ?
C7 C6 C14 119.81(17) . . ?
C5 C6 C14 118.91(17) . . ?
C6 C7 C8 119.17(15) . . ?
C6 C7 C15 120.55(16) . . ?
C8 C7 C15 119.90(16) . . ?
C7 C8 C9 118.88(15) . . ?
C7 C8 C1 131.50(15) . . ?
C9 C8 C1 109.50(15) . . ?
C7 C8 Sc1 124.77(11) . . ?
C9 C8 Sc1 74.55(9) . . ?
C1 C8 Sc1 70.30(9) . . ?
C4 C9 C8 120.50(16) . . ?
C4 C9 C3 132.46(16) . . ?
C8 C9 C3 107.04(15) . . ?
C4 C9 Sc1 121.19(11) . . ?
C8 C9 Sc1 72.37(9) . . ?
C3 C9 Sc1 72.47(9) . . ?
N1 C18 C19 115.22(14) . . ?
C20 C19 C18 111.91(15) . . ?
C21 C20 C19 113.69(17) . . ?
C23 C22 O1 107.38(17) . . ?
C22 C23 C24 106.80(19) . . ?
C25 C24 C23 104.16(17) . . ?
O1 C25 C24 106.28(15) . . ?
C18 N1 Si1 125.97(11) . . ?
C18 N1 Sc1 127.91(11) . . ?
Si1 N1 Sc1 106.12(7) . . ?
C25 O1 C22 108.74(13) . . ?
C25 O1 Sc1 128.06(10) . . ?
C22 O1 Sc1 122.18(11) . . ?
N1 Si1 C17 115.30(11) . . ?
N1 Si1 C16 111.04(10) . . ?
C17 Si1 C16 101.34(14) . . ?
N1 Si1 C1 95.21(7) . . ?
C17 Si1 C1 113.21(11) . . ?
C16 Si1 C1 121.57(9) . . ?
N1 Si1 Sc1 40.83(5) . . ?
C17 Si1 Sc1 124.83(11) . . ?
C16 Si1 Sc1 132.03(9) . . ?
C1 Si1 Sc1 54.49(5) . . ?
N1 Sc1 O1 88.31(5) . . ?
N1 Sc1 C1 72.06(6) . . ?
O1 Sc1 C1 113.86(5) . . ?
N1 Sc1 C2 92.37(6) . . ?
O1 Sc1 C2 143.39(5) . . ?
C1 Sc1 C2 33.93(6) . . ?
N1 Sc1 C8 93.41(6) . . ?
O1 Sc1 C8 88.93(5) . . ?
C1 Sc1 C8 34.07(5) . . ?
C2 Sc1 C8 54.47(6) . . ?
N1 Sc1 C3 124.62(6) . . ?
O1 Sc1 C3 128.60(6) . . ?
C1 Sc1 C3 56.49(6) . . ?
C2 Sc1 C3 32.70(6) . . ?
C8 Sc1 C3 54.86(5) . . ?
N1 Sc1 C9 125.66(5) . . ?
O1 Sc1 C9 96.48(5) . . ?
C1 Sc1 C9 56.54(6) . . ?
C2 Sc1 C9 54.42(6) . . ?
C8 Sc1 C9 33.08(5) . . ?
C3 Sc1 C9 33.13(6) . . ?
N1 Sc1 Cl1 88.55(4) . . ?
O1 Sc1 Cl1 127.63(3) . . ?
C1 Sc1 Cl1 114.62(4) . . ?
C2 Sc1 Cl1 88.97(4) . . ?
C8 Sc1 Cl1 143.43(4) . . ?
C3 Sc1 Cl1 94.70(4) . . ?
C9 Sc1 Cl1 126.45(4) . . ?
N1 Sc1 Cl1 147.73(4) . 2_556 ?
O1 Sc1 Cl1 80.80(3) . 2_556 ?
C1 Sc1 Cl1 140.00(4) . 2_556 ?
C2 Sc1 Cl1 114.32(5) . 2_556 ?
C8 Sc1 Cl1 116.48(4) . 2_556 ?
C3 Sc1 Cl1 84.84(4) . 2_556 ?
C9 Sc1 Cl1 85.93(4) . 2_556 ?
Cl1 Sc1 Cl1 74.827(15) . 2_556 ?
N1 Sc1 Si1 33.05(4) . . ?
O1 Sc1 Si1 103.85(3) . . ?
C1 Sc1 Si1 39.09(4) . . ?
C2 Sc1 Si1 62.51(5) . . ?
C8 Sc1 Si1 65.10(4) . . ?
C3 Sc1 Si1 92.91(4) . . ?
C9 Sc1 Si1 94.49(4) . . ?
Cl1 Sc1 Si1 101.219(16) . . ?
Cl1 Sc1 Si1 175.232(17) 2_556 . ?
Sc1 Cl1 Sc1 105.173(15) . 2_556 ?

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
C8 C1 C2 C3 5.08(18) . . . . ?
Si1 C1 C2 C3 -142.04(13) . . . . ?
Sc1 C1 C2 C3 -65.15(12) . . . . ?
C8 C1 C2 C10 -175.08(16) . . . . ?
Si1 C1 C2 C10 37.8(2) . . . . ?
Sc1 C1 C2 C10 114.69(17) . . . . ?
C8 C1 C2 Sc1 70.23(10) . . . . ?
Si1 C1 C2 Sc1 -76.88(10) . . . . ?
C1 C2 C3 C9 -3.61(19) . . . . ?
C10 C2 C3 C9 176.55(16) . . . . ?
Sc1 C2 C3 C9 -66.63(11) . . . . ?
C1 C2 C3 C11 179.84(16) . . . . ?
C10 C2 C3 C11 0.0(3) . . . . ?
Sc1 C2 C3 C11 116.81(16) . . . . ?
C1 C2 C3 Sc1 63.02(12) . . . . ?
C10 C2 C3 Sc1 -116.83(17) . . . . ?
C9 C4 C5 C6 -5.7(2) . . . . ?
C12 C4 C5 C6 172.11(16) . . . . ?
C9 C4 C5 C13 178.28(16) . . . . ?
C12 C4 C5 C13 -3.9(3) . . . . ?
C4 C5 C6 C7 2.5(3) . . . . ?
C13 C5 C6 C7 178.54(17) . . . . ?
C4 C5 C6 C14 -174.06(17) . . . . ?
C13 C5 C6 C14 2.0(3) . . . . ?
C5 C6 C7 C8 4.8(2) . . . . ?
C14 C6 C7 C8 -178.71(16) . . . . ?
C5 C6 C7 C15 -168.13(16) . . . . ?
C14 C6 C7 C15 8.4(3) . . . . ?
C6 C7 C8 C9 -8.4(2) . . . . ?
C15 C7 C8 C9 164.51(15) . . . . ?
C6 C7 C8 C1 176.08(16) . . . . ?
C15 C7 C8 C1 -11.0(3) . . . . ?
C6 C7 C8 Sc1 82.29(18) . . . . ?
C15 C7 C8 Sc1 -104.77(16) . . . . ?
C2 C1 C8 C7 171.17(17) . . . . ?
Si1 C1 C8 C7 -45.0(2) . . . . ?
Sc1 C1 C8 C7 -119.46(18) . . . . ?
C2 C1 C8 C9 -4.63(17) . . . . ?
Si1 C1 C8 C9 139.18(13) . . . . ?
Sc1 C1 C8 C9 64.73(11) . . . . ?
C2 C1 C8 Sc1 -69.36(11) . . . . ?
Si1 C1 C8 Sc1 74.45(12) . . . . ?
C5 C4 C9 C8 1.8(2) . . . . ?
C12 C4 C9 C8 -176.01(16) . . . . ?
C5 C4 C9 C3 -179.45(17) . . . . ?
C12 C4 C9 C3 2.7(3) . . . . ?
C5 C4 C9 Sc1 -85.05(17) . . . . ?
C12 C4 C9 Sc1 97.11(17) . . . . ?
C7 C8 C9 C4 5.2(2) . . . . ?
C1 C8 C9 C4 -178.37(14) . . . . ?
Sc1 C8 C9 C4 -116.33(14) . . . . ?
C7 C8 C9 C3 -173.79(14) . . . . ?
C1 C8 C9 C3 2.62(18) . . . . ?
Sc1 C8 C9 C3 64.66(11) . . . . ?
C7 C8 C9 Sc1 121.55(14) . . . . ?
C1 C8 C9 Sc1 -62.04(11) . . . . ?
C2 C3 C9 C4 -178.29(17) . . . . ?
C11 C3 C9 C4 -1.9(3) . . . . ?
Sc1 C3 C9 C4 116.56(18) . . . . ?
C2 C3 C9 C8 0.55(18) . . . . ?
C11 C3 C9 C8 176.91(16) . . . . ?
Sc1 C3 C9 C8 -64.60(11) . . . . ?
C2 C3 C9 Sc1 65.14(12) . . . . ?
C11 C3 C9 Sc1 -118.49(18) . . . . ?
N1 C18 C19 C20 174.97(14) . . . . ?
C18 C19 C20 C21 178.61(16) . . . . ?
O1 C22 C23 C24 21.4(3) . . . . ?
C22 C23 C24 C25 -26.3(3) . . . . ?
C23 C24 C25 O1 21.1(3) . . . . ?
C19 C18 N1 Si1 70.37(19) . . . . ?
C19 C18 N1 Sc1 -109.17(15) . . . . ?
C24 C25 O1 C22 -8.7(2) . . . . ?
C24 C25 O1 Sc1 159.78(14) . . . . ?
C23 C22 O1 C25 -7.9(3) . . . . ?
C23 C22 O1 Sc1 -177.2(2) . . . . ?
C18 N1 Si1 C17 -64.83(18) . . . . ?
Sc1 N1 Si1 C17 114.79(12) . . . . ?
C18 N1 Si1 C16 49.68(17) . . . . ?
Sc1 N1 Si1 C16 -130.70(9) . . . . ?
C18 N1 Si1 C1 176.43(14) . . . . ?
Sc1 N1 Si1 C1 -3.95(8) . . . . ?
C18 N1 Si1 Sc1 -179.62(18) . . . . ?
C2 C1 Si1 N1 73.22(14) . . . . ?
C8 C1 Si1 N1 -66.07(15) . . . . ?
Sc1 C1 Si1 N1 3.17(7) . . . . ?
C2 C1 Si1 C17 -47.18(17) . . . . ?
C8 C1 Si1 C17 173.53(16) . . . . ?
Sc1 C1 Si1 C17 -117.23(11) . . . . ?
C2 C1 Si1 C16 -168.15(15) . . . . ?
C8 C1 Si1 C16 52.56(19) . . . . ?
Sc1 C1 Si1 C16 121.80(12) . . . . ?
C2 C1 Si1 Sc1 70.05(12) . . . . ?
C8 C1 Si1 Sc1 -69.24(13) . . . . ?

_refine_diff_density_max         0.561
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_047ZRT19
_database_code_depnum_ccdc_archive 'CCDC 2014308'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H56 N O2 Sc Si'
_chemical_formula_sum            'C36 H56 N O2 Sc Si'
_chemical_formula_weight         607.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.59700(10)
_cell_length_b                   16.9523(2)
_cell_length_c                   18.2920(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.4070(10)
_cell_angle_gamma                90
_cell_volume                     3498.13(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16352
_cell_measurement_theta_min      3.5980
_cell_measurement_theta_max      77.0250

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.347
_shelx_estimated_absorpt_T_min   0.496
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            28917
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.601
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7152
_reflns_number_gt                6616
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
;
SUPERFLIP. Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+1.2521P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7152
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.82547(11) 0.01406(8) 0.14382(8) 0.0216(3) Uani 1 1 d . . . . .
C2 C 0.76300(12) 0.04318(8) 0.07124(8) 0.0236(3) Uani 1 1 d . . . . .
C3 C 0.84142(12) 0.07817(8) 0.03199(8) 0.0240(3) Uani 1 1 d . . . . .
C4 C 1.07348(13) 0.09112(8) 0.06758(8) 0.0252(3) Uani 1 1 d . . . . .
C5 C 1.17254(12) 0.07085(9) 0.12244(9) 0.0278(3) Uani 1 1 d . . . . .
C6 C 1.16313(12) 0.02493(9) 0.18642(8) 0.0267(3) Uani 1 1 d . . . . .
C7 C 1.05449(12) 0.00040(8) 0.19663(8) 0.0225(3) Uani 1 1 d . . . . .
C8 C 0.94953(11) 0.02643(8) 0.14489(7) 0.0204(3) Uani 1 1 d . . . . .
C9 C 0.95950(12) 0.06859(8) 0.07808(8) 0.0218(3) Uani 1 1 d . . . . .
C10 C 0.63060(13) 0.03922(10) 0.04166(10) 0.0338(3) Uani 1 1 d . . . . .
H10A H 0.591849 0.073350 0.071997 0.051 Uiso 1 1 calc R U . . .
H10B H 0.603718 -0.015266 0.044484 0.051 Uiso 1 1 calc R U . . .
H10C H 0.610114 0.056988 -0.010742 0.051 Uiso 1 1 calc R U . . .
C11 C 0.80487(15) 0.11566(10) -0.04457(9) 0.0340(3) Uani 1 1 d . . . . .
H11A H 0.719046 0.110048 -0.063634 0.051 Uiso 1 1 calc R U . . .
H11B H 0.846036 0.089561 -0.079028 0.051 Uiso 1 1 calc R U . . .
H11C H 0.825768 0.171771 -0.040859 0.051 Uiso 1 1 calc R U . . .
C12 C 1.08590(15) 0.13450(10) -0.00249(10) 0.0366(4) Uani 1 1 d . . . . .
H12A H 1.143445 0.177402 0.011439 0.055 Uiso 1 1 calc R U . . .
H12B H 1.008896 0.156385 -0.028071 0.055 Uiso 1 1 calc R U . . .
H12C H 1.113406 0.097799 -0.036203 0.055 Uiso 1 1 calc R U . . .
C13 C 1.29494(15) 0.09247(12) 0.11312(12) 0.0444(4) Uani 1 1 d . . . . .
H13A H 1.288740 0.115556 0.063242 0.067 Uiso 1 1 calc R U . . .
H13B H 1.344408 0.045006 0.118335 0.067 Uiso 1 1 calc R U . . .
H13C H 1.330925 0.130864 0.151760 0.067 Uiso 1 1 calc R U . . .
C14 C 1.27528(13) -0.00071(12) 0.24206(10) 0.0399(4) Uani 1 1 d . . . . .
H14A H 1.255073 -0.020288 0.287931 0.060 Uiso 1 1 calc R U . . .
H14B H 1.329225 0.044356 0.254404 0.060 Uiso 1 1 calc R U . . .
H14C H 1.313985 -0.042750 0.219774 0.060 Uiso 1 1 calc R U . . .
C15 C 1.04580(13) -0.06073(9) 0.25490(9) 0.0306(3) Uani 1 1 d . . . . .
H15A H 1.100533 -0.104155 0.252400 0.046 Uiso 1 1 calc R U . . .
H15B H 0.964563 -0.081057 0.245232 0.046 Uiso 1 1 calc R U . . .
H15C H 1.066663 -0.036733 0.304985 0.046 Uiso 1 1 calc R U . . .
C16 C 0.60299(14) -0.02980(10) 0.20346(11) 0.0389(4) Uani 1 1 d . . . . .
H16A H 0.574824 -0.034742 0.249798 0.058 Uiso 1 1 calc R U . . .
H16B H 0.613893 -0.082452 0.183997 0.058 Uiso 1 1 calc R U . . .
H16C H 0.544527 -0.000540 0.165969 0.058 Uiso 1 1 calc R U . . .
C17 C 0.82166(15) -0.01006(10) 0.32088(9) 0.0357(3) Uani 1 1 d . . . . .
H17A H 0.900091 0.014320 0.336889 0.054 Uiso 1 1 calc R U . . .
H17B H 0.830180 -0.067571 0.320662 0.054 Uiso 1 1 calc R U . . .
H17C H 0.772800 0.004848 0.355788 0.054 Uiso 1 1 calc R U . . .
C18 C 0.70352(14) 0.17549(10) 0.27798(9) 0.0307(3) Uani 1 1 d . . . . .
H18 H 0.746263 0.158061 0.329354 0.037 Uiso 1 1 calc R U . . .
C19 C 0.57049(17) 0.16616(13) 0.27181(12) 0.0473(5) Uani 1 1 d . . . . .
H19A H 0.527044 0.179529 0.220718 0.071 Uiso 1 1 calc R U . . .
H19B H 0.545861 0.201502 0.307774 0.071 Uiso 1 1 calc R U . . .
H19C H 0.553283 0.111458 0.282992 0.071 Uiso 1 1 calc R U . . .
C20 C 0.73267(16) 0.26214(10) 0.26913(10) 0.0382(4) Uani 1 1 d . . . . .
H20A H 0.818508 0.268303 0.275811 0.057 Uiso 1 1 calc R U . . .
H20B H 0.705894 0.293518 0.307056 0.057 Uiso 1 1 calc R U . . .
H20C H 0.692346 0.280316 0.218840 0.057 Uiso 1 1 calc R U . . .
C21 C 0.73476(12) 0.31121(8) 0.04566(7) 0.0227(3) Uani 1 1 d . . . . .
C22 C 0.61108(13) 0.32395(8) 0.02741(8) 0.0249(3) Uani 1 1 d . . . . .
C23 C 0.56637(14) 0.39153(9) -0.01270(9) 0.0308(3) Uani 1 1 d . . . . .
H23 H 0.483223 0.400395 -0.024903 0.037 Uiso 1 1 calc R U . . .
C24 C 0.64014(15) 0.44612(9) -0.03524(9) 0.0339(3) Uani 1 1 d . . . . .
H24 H 0.608325 0.492805 -0.060910 0.041 Uiso 1 1 calc R U . . .
C25 C 0.76052(15) 0.43164(9) -0.01982(9) 0.0320(3) Uani 1 1 d . . . . .
H25 H 0.810959 0.468290 -0.036408 0.038 Uiso 1 1 calc R U . . .
C26 C 0.81008(13) 0.36456(8) 0.01950(8) 0.0261(3) Uani 1 1 d . . . . .
C27 C 0.52575(13) 0.26449(9) 0.04850(8) 0.0273(3) Uani 1 1 d . . . . .
H27 H 0.573591 0.224742 0.083112 0.033 Uiso 1 1 calc R U . . .
C28 C 0.45738(16) 0.22103(11) -0.02132(10) 0.0392(4) Uani 1 1 d . . . . .
H28A H 0.408008 0.258657 -0.055545 0.059 Uiso 1 1 calc R U . . .
H28B H 0.406816 0.180637 -0.006470 0.059 Uiso 1 1 calc R U . . .
H28C H 0.513448 0.195916 -0.046734 0.059 Uiso 1 1 calc R U . . .
C29 C 0.44017(17) 0.30361(11) 0.08966(11) 0.0426(4) Uani 1 1 d . . . . .
H29A H 0.485410 0.331333 0.134150 0.064 Uiso 1 1 calc R U . . .
H29B H 0.390289 0.263196 0.105155 0.064 Uiso 1 1 calc R U . . .
H29C H 0.389980 0.341366 0.056059 0.064 Uiso 1 1 calc R U . . .
C30 C 0.94192(14) 0.34962(9) 0.03327(9) 0.0303(3) Uani 1 1 d . . . . .
H30 H 0.958700 0.297453 0.059069 0.036 Uiso 1 1 calc R U . . .
C31 C 0.98293(17) 0.34511(11) -0.04063(11) 0.0420(4) Uani 1 1 d . . . . .
H31A H 0.939856 0.302844 -0.072071 0.063 Uiso 1 1 calc R U . . .
H31B H 1.068169 0.334095 -0.029685 0.063 Uiso 1 1 calc R U . . .
H31C H 0.966929 0.395507 -0.067299 0.063 Uiso 1 1 calc R U . . .
C32 C 1.01218(17) 0.41236(11) 0.08509(11) 0.0450(4) Uani 1 1 d . . . . .
H32A H 0.997053 0.464255 0.061175 0.067 Uiso 1 1 calc R U . . .
H32B H 1.097007 0.400351 0.094495 0.067 Uiso 1 1 calc R U . . .
H32C H 0.987522 0.412722 0.132840 0.067 Uiso 1 1 calc R U . . .
C33 C 1.09460(16) 0.24884(11) 0.20583(10) 0.0406(4) Uani 1 1 d . . . . .
H33A H 1.068501 0.304579 0.200505 0.049 Uiso 1 1 calc R U . . .
H33B H 1.114445 0.231697 0.158475 0.049 Uiso 1 1 calc R U . . .
C34 C 1.20071(19) 0.23928(15) 0.27171(12) 0.0575(6) Uani 1 1 d . . . . .
H34A H 1.251862 0.195045 0.263305 0.069 Uiso 1 1 calc R U . . .
H34B H 1.248499 0.288208 0.280737 0.069 Uiso 1 1 calc R U . . .
C35 C 1.14448(18) 0.22231(14) 0.33514(11) 0.0513(5) Uani 1 1 d . . . . .
H35A H 1.118166 0.271633 0.355294 0.062 Uiso 1 1 calc R U . . .
H35B H 1.200293 0.194463 0.376183 0.062 Uiso 1 1 calc R U . . .
C36 C 1.04036(14) 0.17079(10) 0.30137(8) 0.0317(3) Uani 1 1 d . . . . .
H36A H 1.063968 0.114581 0.302914 0.038 Uiso 1 1 calc R U . . .
H36B H 0.976191 0.177108 0.328388 0.038 Uiso 1 1 calc R U . . .
N1 N 0.74447(10) 0.12659(7) 0.22276(7) 0.0241(2) Uani 1 1 d . . . . .
O1 O 0.78200(9) 0.24912(6) 0.08758(6) 0.0248(2) Uani 1 1 d . . . . .
O2 O 1.00219(9) 0.19879(6) 0.22336(6) 0.0289(2) Uani 1 1 d . . . . .
Si1 Si 0.74880(3) 0.02478(2) 0.22393(2) 0.02386(10) Uani 1 1 d . . . . .
Sc1 Sc 0.84165(2) 0.15714(2) 0.14696(2) 0.01880(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4440(18) . ?
C1 C8 1.4496(17) . ?
C1 Si1 1.8908(14) . ?
C1 Sc1 2.4324(14) . ?
C2 C3 1.413(2) . ?
C2 C10 1.5065(19) . ?
C2 Sc1 2.4283(14) . ?
C3 C9 1.4412(19) . ?
C3 C11 1.5065(19) . ?
C3 Sc1 2.4926(14) . ?
C4 C5 1.382(2) . ?
C4 C9 1.4310(19) . ?
C4 C12 1.513(2) . ?
C5 C6 1.431(2) . ?
C5 C13 1.513(2) . ?
C6 C7 1.3800(19) . ?
C6 C14 1.517(2) . ?
C7 C8 1.4276(18) . ?
C7 C15 1.5067(19) . ?
C8 C9 1.4433(18) . ?
C8 Sc1 2.5491(13) . ?
C9 Sc1 2.5510(14) . ?
C16 Si1 1.8874(16) . ?
C17 Si1 1.8743(16) . ?
C18 N1 1.4682(19) . ?
C18 C20 1.524(2) . ?
C18 C19 1.529(2) . ?
C21 O1 1.3421(16) . ?
C21 C22 1.412(2) . ?
C21 C26 1.4154(19) . ?
C22 C23 1.394(2) . ?
C22 C27 1.523(2) . ?
C23 C24 1.386(2) . ?
C24 C25 1.381(2) . ?
C25 C26 1.396(2) . ?
C26 C30 1.512(2) . ?
C27 C28 1.527(2) . ?
C27 C29 1.529(2) . ?
C30 C32 1.528(2) . ?
C30 C31 1.535(2) . ?
C33 O2 1.4597(18) . ?
C33 C34 1.518(3) . ?
C34 C35 1.485(3) . ?
C35 C36 1.502(2) . ?
C36 O2 1.4712(17) . ?
N1 Si1 1.7267(13) . ?
N1 Sc1 2.0458(12) . ?
O1 Sc1 1.9344(10) . ?
O2 Sc1 2.1705(10) . ?
Si1 Sc1 2.9797(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 104.35(11) . . ?
C2 C1 Si1 116.99(10) . . ?
C8 C1 Si1 128.26(10) . . ?
C2 C1 Sc1 72.56(7) . . ?
C8 C1 Sc1 77.56(8) . . ?
Si1 C1 Sc1 86.18(5) . . ?
C3 C2 C1 111.46(12) . . ?
C3 C2 C10 123.96(13) . . ?
C1 C2 C10 124.56(13) . . ?
C3 C2 Sc1 75.82(8) . . ?
C1 C2 Sc1 72.87(7) . . ?
C10 C2 Sc1 117.20(10) . . ?
C2 C3 C9 106.95(12) . . ?
C2 C3 C11 125.02(13) . . ?
C9 C3 C11 128.00(13) . . ?
C2 C3 Sc1 70.83(8) . . ?
C9 C3 Sc1 75.63(8) . . ?
C11 C3 Sc1 120.18(10) . . ?
C5 C4 C9 118.32(13) . . ?
C5 C4 C12 120.63(13) . . ?
C9 C4 C12 121.04(13) . . ?
C4 C5 C6 121.40(13) . . ?
C4 C5 C13 120.09(14) . . ?
C6 C5 C13 118.38(14) . . ?
C7 C6 C5 121.32(13) . . ?
C7 C6 C14 119.37(14) . . ?
C5 C6 C14 119.24(13) . . ?
C6 C7 C8 118.82(13) . . ?
C6 C7 C15 121.06(12) . . ?
C8 C7 C15 119.67(12) . . ?
C7 C8 C9 119.41(12) . . ?
C7 C8 C1 130.94(12) . . ?
C9 C8 C1 109.53(11) . . ?
C7 C8 Sc1 127.21(9) . . ?
C9 C8 Sc1 73.63(7) . . ?
C1 C8 Sc1 68.71(7) . . ?
C4 C9 C3 132.33(13) . . ?
C4 C9 C8 120.24(12) . . ?
C3 C9 C8 107.42(12) . . ?
C4 C9 Sc1 121.77(9) . . ?
C3 C9 Sc1 71.18(8) . . ?
C8 C9 Sc1 73.49(7) . . ?
N1 C18 C20 110.85(12) . . ?
N1 C18 C19 111.88(13) . . ?
C20 C18 C19 109.68(14) . . ?
O1 C21 C22 120.85(12) . . ?
O1 C21 C26 119.48(13) . . ?
C22 C21 C26 119.67(13) . . ?
C23 C22 C21 118.92(13) . . ?
C23 C22 C27 119.53(13) . . ?
C21 C22 C27 121.52(12) . . ?
C24 C23 C22 121.69(14) . . ?
C25 C24 C23 119.01(14) . . ?
C24 C25 C26 121.74(14) . . ?
C25 C26 C21 118.81(14) . . ?
C25 C26 C30 120.12(13) . . ?
C21 C26 C30 121.07(13) . . ?
C22 C27 C28 110.44(12) . . ?
C22 C27 C29 111.82(13) . . ?
C28 C27 C29 110.52(14) . . ?
C26 C30 C32 111.09(14) . . ?
C26 C30 C31 111.67(13) . . ?
C32 C30 C31 110.57(14) . . ?
O2 C33 C34 105.35(14) . . ?
C35 C34 C33 102.65(16) . . ?
C34 C35 C36 104.36(16) . . ?
O2 C36 C35 104.10(13) . . ?
C18 N1 Si1 124.68(10) . . ?
C18 N1 Sc1 129.81(10) . . ?
Si1 N1 Sc1 104.03(6) . . ?
C21 O1 Sc1 176.91(9) . . ?
C33 O2 C36 109.24(11) . . ?
C33 O2 Sc1 127.70(9) . . ?
C36 O2 Sc1 122.67(9) . . ?
N1 Si1 C17 109.40(7) . . ?
N1 Si1 C16 117.73(7) . . ?
C17 Si1 C16 102.70(8) . . ?
N1 Si1 C1 95.97(6) . . ?
C17 Si1 C1 120.88(7) . . ?
C16 Si1 C1 111.09(7) . . ?
N1 Si1 Sc1 41.77(4) . . ?
C17 Si1 Sc1 123.46(6) . . ?
C16 Si1 Sc1 132.90(6) . . ?
C1 Si1 Sc1 54.54(4) . . ?
O1 Sc1 N1 113.78(5) . . ?
O1 Sc1 O2 103.94(4) . . ?
N1 Sc1 O2 99.85(4) . . ?
O1 Sc1 C2 106.43(5) . . ?
N1 Sc1 C2 89.55(5) . . ?
O2 Sc1 C2 141.15(4) . . ?
O1 Sc1 C1 140.80(4) . . ?
N1 Sc1 C1 73.26(5) . . ?
O2 Sc1 C1 112.93(4) . . ?
C2 Sc1 C1 34.56(4) . . ?
O1 Sc1 C3 91.65(4) . . ?
N1 Sc1 C3 122.88(5) . . ?
O2 Sc1 C3 123.43(4) . . ?
C2 Sc1 C3 33.35(5) . . ?
C1 Sc1 C3 57.28(5) . . ?
O1 Sc1 C8 143.63(4) . . ?
N1 Sc1 C8 98.02(5) . . ?
O2 Sc1 C8 86.66(4) . . ?
C2 Sc1 C8 54.60(4) . . ?
C1 Sc1 C8 33.73(4) . . ?
C3 Sc1 C8 54.91(4) . . ?
O1 Sc1 C9 111.09(4) . . ?
N1 Sc1 C9 128.92(5) . . ?
O2 Sc1 C9 91.82(4) . . ?
C2 Sc1 C9 54.79(4) . . ?
C1 Sc1 C9 56.55(4) . . ?
C3 Sc1 C9 33.18(4) . . ?
C8 Sc1 C9 32.88(4) . . ?
O1 Sc1 Si1 138.68(3) . . ?
N1 Sc1 Si1 34.21(3) . . ?
O2 Sc1 Si1 106.90(3) . . ?
C2 Sc1 Si1 62.70(4) . . ?
C1 Sc1 Si1 39.28(3) . . ?
C3 Sc1 Si1 93.69(3) . . ?
C8 Sc1 Si1 65.47(3) . . ?
C9 Sc1 Si1 94.81(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 -5.09(15) . . . . ?
Si1 C1 C2 C3 142.85(10) . . . . ?
Sc1 C1 C2 C3 66.64(10) . . . . ?
C8 C1 C2 C10 176.64(13) . . . . ?
Si1 C1 C2 C10 -35.41(18) . . . . ?
Sc1 C1 C2 C10 -111.62(14) . . . . ?
C8 C1 C2 Sc1 -71.73(9) . . . . ?
Si1 C1 C2 Sc1 76.21(8) . . . . ?
C1 C2 C3 C9 2.82(16) . . . . ?
C10 C2 C3 C9 -178.90(13) . . . . ?
Sc1 C2 C3 C9 67.63(9) . . . . ?
C1 C2 C3 C11 -178.78(13) . . . . ?
C10 C2 C3 C11 -0.5(2) . . . . ?
Sc1 C2 C3 C11 -113.98(14) . . . . ?
C1 C2 C3 Sc1 -64.81(10) . . . . ?
C10 C2 C3 Sc1 113.47(14) . . . . ?
C9 C4 C5 C6 3.3(2) . . . . ?
C12 C4 C5 C6 -175.44(14) . . . . ?
C9 C4 C5 C13 179.13(14) . . . . ?
C12 C4 C5 C13 0.4(2) . . . . ?
C4 C5 C6 C7 -1.3(2) . . . . ?
C13 C5 C6 C7 -177.25(15) . . . . ?
C4 C5 C6 C14 175.59(15) . . . . ?
C13 C5 C6 C14 -0.3(2) . . . . ?
C5 C6 C7 C8 -4.5(2) . . . . ?
C14 C6 C7 C8 178.55(14) . . . . ?
C5 C6 C7 C15 167.73(14) . . . . ?
C14 C6 C7 C15 -9.2(2) . . . . ?
C6 C7 C8 C9 8.2(2) . . . . ?
C15 C7 C8 C9 -164.15(13) . . . . ?
C6 C7 C8 C1 -176.19(14) . . . . ?
C15 C7 C8 C1 11.4(2) . . . . ?
C6 C7 C8 Sc1 -83.02(16) . . . . ?
C15 C7 C8 Sc1 104.59(14) . . . . ?
C2 C1 C8 C7 -170.49(14) . . . . ?
Si1 C1 C8 C7 46.5(2) . . . . ?
Sc1 C1 C8 C7 121.42(15) . . . . ?
C2 C1 C8 C9 5.42(15) . . . . ?
Si1 C1 C8 C9 -137.55(11) . . . . ?
Sc1 C1 C8 C9 -62.67(9) . . . . ?
C2 C1 C8 Sc1 68.09(9) . . . . ?
Si1 C1 C8 Sc1 -74.88(10) . . . . ?
C5 C4 C9 C3 -177.98(14) . . . . ?
C12 C4 C9 C3 0.7(2) . . . . ?
C5 C4 C9 C8 0.6(2) . . . . ?
C12 C4 C9 C8 179.28(13) . . . . ?
C5 C4 C9 Sc1 89.10(15) . . . . ?
C12 C4 C9 Sc1 -92.20(15) . . . . ?
C2 C3 C9 C4 179.38(14) . . . . ?
C11 C3 C9 C4 1.1(3) . . . . ?
Sc1 C3 C9 C4 -116.24(15) . . . . ?
C2 C3 C9 C8 0.69(15) . . . . ?
C11 C3 C9 C8 -177.64(14) . . . . ?
Sc1 C3 C9 C8 65.07(9) . . . . ?
C2 C3 C9 Sc1 -64.38(9) . . . . ?
C11 C3 C9 Sc1 117.29(15) . . . . ?
C7 C8 C9 C4 -6.34(19) . . . . ?
C1 C8 C9 C4 177.20(12) . . . . ?
Sc1 C8 C9 C4 117.58(12) . . . . ?
C7 C8 C9 C3 172.54(12) . . . . ?
C1 C8 C9 C3 -3.92(15) . . . . ?
Sc1 C8 C9 C3 -63.54(9) . . . . ?
C7 C8 C9 Sc1 -123.92(12) . . . . ?
C1 C8 C9 Sc1 59.62(9) . . . . ?
O1 C21 C22 C23 176.46(13) . . . . ?
C26 C21 C22 C23 -3.5(2) . . . . ?
O1 C21 C22 C27 -5.4(2) . . . . ?
C26 C21 C22 C27 174.65(13) . . . . ?
C21 C22 C23 C24 0.3(2) . . . . ?
C27 C22 C23 C24 -177.95(14) . . . . ?
C22 C23 C24 C25 2.3(2) . . . . ?
C23 C24 C25 C26 -1.7(2) . . . . ?
C24 C25 C26 C21 -1.6(2) . . . . ?
C24 C25 C26 C30 178.20(15) . . . . ?
O1 C21 C26 C25 -175.83(13) . . . . ?
C22 C21 C26 C25 4.1(2) . . . . ?
O1 C21 C26 C30 4.4(2) . . . . ?
C22 C21 C26 C30 -175.61(13) . . . . ?
C23 C22 C27 C28 70.41(18) . . . . ?
C21 C22 C27 C28 -107.74(16) . . . . ?
C23 C22 C27 C29 -53.10(19) . . . . ?
C21 C22 C27 C29 128.75(15) . . . . ?
C25 C26 C30 C32 65.76(19) . . . . ?
C21 C26 C30 C32 -114.49(15) . . . . ?
C25 C26 C30 C31 -58.19(19) . . . . ?
C21 C26 C30 C31 121.57(15) . . . . ?
O2 C33 C34 C35 -29.4(2) . . . . ?
C33 C34 C35 C36 38.0(2) . . . . ?
C34 C35 C36 O2 -32.5(2) . . . . ?
C20 C18 N1 Si1 169.45(11) . . . . ?
C19 C18 N1 Si1 -67.78(17) . . . . ?
C20 C18 N1 Sc1 5.62(19) . . . . ?
C19 C18 N1 Sc1 128.39(14) . . . . ?
C34 C33 O2 C36 9.6(2) . . . . ?
C34 C33 O2 Sc1 -163.27(13) . . . . ?
C35 C36 O2 C33 13.87(19) . . . . ?
C35 C36 O2 Sc1 -172.85(12) . . . . ?
C18 N1 Si1 C17 -48.36(13) . . . . ?
Sc1 N1 Si1 C17 118.90(7) . . . . ?
C18 N1 Si1 C16 68.27(14) . . . . ?
Sc1 N1 Si1 C16 -124.46(8) . . . . ?
C18 N1 Si1 C1 -174.09(12) . . . . ?
Sc1 N1 Si1 C1 -6.83(6) . . . . ?
C18 N1 Si1 Sc1 -167.26(15) . . . . ?
C2 C1 Si1 N1 -62.64(11) . . . . ?
C8 C1 Si1 N1 76.46(13) . . . . ?
Sc1 C1 Si1 N1 5.58(5) . . . . ?
C2 C1 Si1 C17 -179.49(10) . . . . ?
C8 C1 Si1 C17 -40.39(15) . . . . ?
Sc1 C1 Si1 C17 -111.27(8) . . . . ?
C2 C1 Si1 C16 60.17(12) . . . . ?
C8 C1 Si1 C16 -160.74(12) . . . . ?
Sc1 C1 Si1 C16 128.39(6) . . . . ?
C2 C1 Si1 Sc1 -68.22(9) . . . . ?
C8 C1 Si1 Sc1 70.87(11) . . . . ?

_refine_diff_density_max         0.884
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_011ZRT20
_database_code_depnum_ccdc_archive 'CCDC 2014307'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT412_011ZRT20            
;
PROBLEM: Short Intra XH3 .. XHn     H12A     ..H13A     .       1.88 Ang.  
RESPONSE: H12A and H13A are H atoms bound to C12 and C13 methyl groups
respectively. The H atoms have been placed using HFIX137 according to the
residual electron density. The steric crowding in these ligand systems
makes this interaction common.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H74 Cl2 N2 O2 Sc2 Si2'
_chemical_formula_sum            'C54 H74 Cl2 N2 O2 Sc2 Si2'
_chemical_formula_weight         1000.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.7263(4)
_cell_length_b                   10.4153(2)
_cell_length_c                   21.6239(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.991(2)
_cell_angle_gamma                90
_cell_volume                     5110.38(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16019
_cell_measurement_theta_min      2.1310
_cell_measurement_theta_max      77.2140

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.111
_exptl_absorpt_coefficient_mu    4.014
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            29495
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.896
_diffrn_reflns_theta_max         74.486
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5223
_reflns_number_gt                4871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
;
SUPERFLIP
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+5.3643P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5223
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.18310(7) 0.48888(17) 0.27905(8) 0.0275(3) Uani 1 1 d . . . . .
C2 C 0.14472(7) 0.58787(16) 0.29019(8) 0.0273(3) Uani 1 1 d . . . . .
C3 C 0.10687(7) 0.63245(16) 0.23138(8) 0.0273(3) Uani 1 1 d . . . . .
C4 C 0.09879(8) 0.57481(18) 0.11094(9) 0.0308(4) Uani 1 1 d . . . . .
C5 C 0.12417(8) 0.49979(19) 0.07346(8) 0.0344(4) Uani 1 1 d . . . . .
C6 C 0.17570(9) 0.42545(19) 0.10254(9) 0.0352(4) Uani 1 1 d . . . . .
C7 C 0.20000(8) 0.41970(17) 0.16872(9) 0.0323(4) Uani 1 1 d . . . . .
C8 C 0.17007(7) 0.48180(16) 0.20915(8) 0.0269(3) Uani 1 1 d . . . . .
C9 C 0.12153(7) 0.56539(16) 0.17981(8) 0.0264(3) Uani 1 1 d . . . . .
C10 C 0.14412(9) 0.6389(2) 0.35541(9) 0.0364(4) Uani 1 1 d . . . . .
H10A H 0.120784 0.717966 0.349518 0.055 Uiso 1 1 calc R U . . .
H10B H 0.184570 0.657043 0.381632 0.055 Uiso 1 1 calc R U . . .
H10C H 0.126623 0.574655 0.377369 0.055 Uiso 1 1 calc R U . . .
C11 C 0.06499(9) 0.74293(18) 0.22535(10) 0.0378(4) Uani 1 1 d . . . . .
H11A H 0.061914 0.765658 0.268220 0.057 Uiso 1 1 calc R U . . .
H11B H 0.026066 0.718325 0.197208 0.057 Uiso 1 1 calc R U . . .
H11C H 0.079647 0.816947 0.206670 0.057 Uiso 1 1 calc R U . . .
C12 C 0.04991(9) 0.6687(2) 0.08133(10) 0.0441(5) Uani 1 1 d . . . . .
H12A H 0.042072 0.669286 0.034254 0.066 Uiso 1 1 calc R U . . .
H12B H 0.061753 0.754900 0.098445 0.066 Uiso 1 1 calc R U . . .
H12C H 0.014157 0.643025 0.092080 0.066 Uiso 1 1 calc R U . . .
C13 C 0.09949(10) 0.5020(3) 0.00045(10) 0.0520(6) Uani 1 1 d . . . . .
H13A H 0.057876 0.527021 -0.011577 0.078 Uiso 1 1 calc R U . . .
H13B H 0.103062 0.416390 -0.016826 0.078 Uiso 1 1 calc R U . . .
H13C H 0.121573 0.564027 -0.017457 0.078 Uiso 1 1 calc R U . . .
C14 C 0.20760(11) 0.3581(2) 0.06003(11) 0.0490(5) Uani 1 1 d . . . . .
H14A H 0.236871 0.416444 0.051479 0.073 Uiso 1 1 calc R U . . .
H14B H 0.179047 0.333343 0.019033 0.073 Uiso 1 1 calc R U . . .
H14C H 0.227425 0.281252 0.082196 0.073 Uiso 1 1 calc R U . . .
C15 C 0.26173(9) 0.3685(2) 0.19829(10) 0.0438(5) Uani 1 1 d . . . . .
H15A H 0.261513 0.274847 0.194100 0.066 Uiso 1 1 calc R U . . .
H15B H 0.275418 0.392041 0.244143 0.066 Uiso 1 1 calc R U . . .
H15C H 0.288221 0.405632 0.175765 0.066 Uiso 1 1 calc R U . . .
C16 C 0.26050(9) 0.2341(2) 0.33107(11) 0.0484(5) Uani 1 1 d . . . . .
H16A H 0.264252 0.166733 0.363673 0.073 Uiso 1 1 calc R U . . .
H16B H 0.298655 0.276587 0.337633 0.073 Uiso 1 1 calc R U . . .
H16C H 0.247919 0.195731 0.287808 0.073 Uiso 1 1 calc R U . . .
C17 C 0.23650(10) 0.4134(2) 0.42381(9) 0.0454(5) Uani 1 1 d . . . . .
H17A H 0.204380 0.438183 0.441368 0.068 Uiso 1 1 calc R U . . .
H17B H 0.261695 0.488055 0.423927 0.068 Uiso 1 1 calc R U . . .
H17C H 0.259922 0.345198 0.450545 0.068 Uiso 1 1 calc R U . . .
C18 C 0.11800(7) 0.17762(17) 0.34744(8) 0.0296(3) Uani 1 1 d . . . . .
C19 C 0.06859(8) 0.10653(17) 0.31291(9) 0.0307(4) Uani 1 1 d . . . . .
H19 H 0.048309 0.131415 0.269888 0.037 Uiso 1 1 calc R U . . .
C20 C 0.04843(8) 0.00163(18) 0.33928(9) 0.0353(4) Uani 1 1 d . . . . .
H20 H 0.014488 -0.043248 0.314447 0.042 Uiso 1 1 calc R U . . .
C21 C 0.07702(10) -0.0387(2) 0.40123(10) 0.0467(5) Uani 1 1 d . . . . .
H21 H 0.063157 -0.110700 0.419472 0.056 Uiso 1 1 calc R U . . .
C22 C 0.12606(12) 0.0279(3) 0.43596(11) 0.0619(7) Uani 1 1 d . . . . .
H22 H 0.146535 0.000451 0.478484 0.074 Uiso 1 1 calc R U . . .
C23 C 0.14638(10) 0.1345(2) 0.41031(10) 0.0514(6) Uani 1 1 d . . . . .
H23 H 0.180139 0.178967 0.435806 0.062 Uiso 1 1 calc R U . . .
C24 C 0.12482(9) 0.14640(19) 0.18249(10) 0.0396(4) Uani 1 1 d . . . . .
H24A H 0.129816 0.099304 0.223510 0.047 Uiso 1 1 calc R U . . .
H24B H 0.163149 0.184273 0.182696 0.047 Uiso 1 1 calc R U . . .
C25 C 0.10184(13) 0.0587(2) 0.12518(11) 0.0558(6) Uani 1 1 d . . . . .
H25A H 0.134610 0.015277 0.113885 0.067 Uiso 1 1 calc R U . . .
H25B H 0.075102 -0.007064 0.134063 0.067 Uiso 1 1 calc R U . . .
C26 C 0.06931(12) 0.1472(2) 0.07213(11) 0.0540(6) Uani 1 1 d . . . . .
H26A H 0.039303 0.100053 0.038232 0.065 Uiso 1 1 calc R U . . .
H26B H 0.096685 0.190944 0.052163 0.065 Uiso 1 1 calc R U . . .
C27 C 0.04079(9) 0.24187(19) 0.10660(8) 0.0370(4) Uani 1 1 d . . . . .
H27A H 0.037917 0.327692 0.086231 0.044 Uiso 1 1 calc R U . . .
H27B H 0.000719 0.212939 0.105323 0.044 Uiso 1 1 calc R U . . .
N1 N 0.13583(6) 0.28419(14) 0.31937(6) 0.0273(3) Uani 1 1 d . . . . .
O1 O 0.07948(5) 0.24625(12) 0.17385(6) 0.0312(3) Uani 1 1 d . . . . .
Si1 Si 0.20492(2) 0.35388(5) 0.33881(2) 0.02925(12) Uani 1 1 d . . . . .
Cl1 Cl -0.02212(2) 0.44207(4) 0.17431(2) 0.03028(11) Uani 1 1 d . . . . .
Sc1 Sc 0.08378(2) 0.40040(3) 0.24582(2) 0.02247(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.442(2) . ?
C1 C8 1.454(2) . ?
C1 Si1 1.8772(18) . ?
C1 Sc1 2.4349(16) . ?
C2 C3 1.404(2) . ?
C2 C10 1.511(2) . ?
C2 Sc1 2.4521(16) . ?
C3 C9 1.442(2) . ?
C3 C11 1.501(2) . ?
C3 Sc1 2.5177(17) . ?
C4 C5 1.384(3) . ?
C4 C9 1.432(2) . ?
C4 C12 1.509(3) . ?
C5 C6 1.428(3) . ?
C5 C13 1.515(3) . ?
C6 C7 1.379(3) . ?
C6 C14 1.522(3) . ?
C7 C8 1.432(2) . ?
C7 C15 1.513(3) . ?
C8 C9 1.435(2) . ?
C8 Sc1 2.5472(16) . ?
C9 Sc1 2.5573(16) . ?
C16 Si1 1.858(2) . ?
C17 Si1 1.876(2) . ?
C18 N1 1.389(2) . ?
C18 C23 1.403(2) . ?
C18 C19 1.403(2) . ?
C19 C20 1.381(3) . ?
C20 C21 1.378(3) . ?
C21 C22 1.374(3) . ?
C22 C23 1.388(3) . ?
C24 O1 1.469(2) . ?
C24 C25 1.507(3) . ?
C25 C26 1.498(3) . ?
C26 C27 1.510(3) . ?
C27 O1 1.476(2) . ?
N1 Si1 1.7286(14) . ?
N1 Sc1 2.0909(14) . ?
O1 Sc1 2.2174(12) . ?
Si1 Sc1 3.0268(5) . ?
Cl1 Sc1 2.5732(5) . ?
Cl1 Sc1 2.6055(5) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 104.91(14) . . ?
C2 C1 Si1 118.77(12) . . ?
C8 C1 Si1 127.58(13) . . ?
C2 C1 Sc1 73.50(9) . . ?
C8 C1 Sc1 77.32(9) . . ?
Si1 C1 Sc1 88.18(6) . . ?
C3 C2 C1 110.69(15) . . ?
C3 C2 C10 123.44(16) . . ?
C1 C2 C10 125.87(16) . . ?
C3 C2 Sc1 76.17(10) . . ?
C1 C2 Sc1 72.19(9) . . ?
C10 C2 Sc1 118.68(11) . . ?
C2 C3 C9 107.77(14) . . ?
C2 C3 C11 124.35(16) . . ?
C9 C3 C11 127.40(16) . . ?
C2 C3 Sc1 71.04(9) . . ?
C9 C3 Sc1 75.01(9) . . ?
C11 C3 Sc1 125.75(12) . . ?
C5 C4 C9 118.32(16) . . ?
C5 C4 C12 121.97(17) . . ?
C9 C4 C12 119.67(16) . . ?
C4 C5 C6 120.74(16) . . ?
C4 C5 C13 119.99(18) . . ?
C6 C5 C13 119.17(17) . . ?
C7 C6 C5 121.67(16) . . ?
C7 C6 C14 118.41(18) . . ?
C5 C6 C14 119.78(17) . . ?
C6 C7 C8 118.85(16) . . ?
C6 C7 C15 120.89(16) . . ?
C8 C7 C15 119.50(17) . . ?
C7 C8 C9 118.77(15) . . ?
C7 C8 C1 131.71(15) . . ?
C9 C8 C1 109.16(14) . . ?
C7 C8 Sc1 128.83(12) . . ?
C9 C8 Sc1 74.06(9) . . ?
C1 C8 Sc1 68.85(9) . . ?
C4 C9 C8 120.75(15) . . ?
C4 C9 C3 131.96(16) . . ?
C8 C9 C3 107.21(14) . . ?
C4 C9 Sc1 122.66(11) . . ?
C8 C9 Sc1 73.28(9) . . ?
C3 C9 Sc1 71.99(9) . . ?
N1 C18 C23 123.94(16) . . ?
N1 C18 C19 120.19(15) . . ?
C23 C18 C19 115.87(17) . . ?
C20 C19 C18 122.29(17) . . ?
C21 C20 C19 120.71(18) . . ?
C22 C21 C20 118.36(19) . . ?
C21 C22 C23 121.5(2) . . ?
C22 C23 C18 121.26(19) . . ?
O1 C24 C25 104.41(17) . . ?
C26 C25 C24 103.81(18) . . ?
C25 C26 C27 103.22(17) . . ?
O1 C27 C26 105.49(16) . . ?
C18 N1 Si1 128.14(11) . . ?
C18 N1 Sc1 127.40(11) . . ?
Si1 N1 Sc1 104.43(7) . . ?
C24 O1 C27 108.96(13) . . ?
C24 O1 Sc1 122.80(11) . . ?
C27 O1 Sc1 126.98(11) . . ?
N1 Si1 C16 110.11(9) . . ?
N1 Si1 C1 95.50(7) . . ?
C16 Si1 C1 120.08(9) . . ?
N1 Si1 C17 117.12(9) . . ?
C16 Si1 C17 102.68(11) . . ?
C1 Si1 C17 112.18(9) . . ?
N1 Si1 Sc1 41.99(5) . . ?
C16 Si1 Sc1 127.50(8) . . ?
C1 Si1 Sc1 53.52(5) . . ?
C17 Si1 Sc1 128.88(8) . . ?
Sc1 Cl1 Sc1 102.264(15) . 2 ?
N1 Sc1 O1 90.61(5) . . ?
N1 Sc1 C1 71.88(6) . . ?
O1 Sc1 C1 108.86(5) . . ?
N1 Sc1 C2 90.78(6) . . ?
O1 Sc1 C2 138.77(5) . . ?
C1 Sc1 C2 34.31(5) . . ?
N1 Sc1 C3 123.26(6) . . ?
O1 Sc1 C3 125.11(5) . . ?
C1 Sc1 C3 56.39(5) . . ?
C2 Sc1 C3 32.79(6) . . ?
N1 Sc1 C8 94.57(5) . . ?
O1 Sc1 C8 84.20(5) . . ?
C1 Sc1 C8 33.83(5) . . ?
C2 Sc1 C8 54.63(5) . . ?
C3 Sc1 C8 54.42(5) . . ?
N1 Sc1 C9 126.03(5) . . ?
O1 Sc1 C9 92.67(5) . . ?
C1 Sc1 C9 56.21(5) . . ?
C2 Sc1 C9 54.60(6) . . ?
C3 Sc1 C9 33.00(5) . . ?
C8 Sc1 C9 32.66(5) . . ?
N1 Sc1 Cl1 144.16(4) . . ?
O1 Sc1 Cl1 82.17(3) . . ?
C1 Sc1 Cl1 143.55(4) . . ?
C2 Sc1 Cl1 117.48(4) . . ?
C3 Sc1 Cl1 88.47(4) . . ?
C8 Sc1 Cl1 119.30(4) . . ?
C9 Sc1 Cl1 89.49(4) . . ?
N1 Sc1 Cl1 85.03(4) . 2 ?
O1 Sc1 Cl1 131.77(4) . 2 ?
C1 Sc1 Cl1 115.07(4) . 2 ?
C2 Sc1 Cl1 89.38(4) . 2 ?
C3 Sc1 Cl1 96.14(4) . 2 ?
C8 Sc1 Cl1 144.00(4) . 2 ?
C9 Sc1 Cl1 127.89(4) . 2 ?
Cl1 Sc1 Cl1 74.418(15) . 2 ?
N1 Sc1 Si1 33.58(4) . . ?
O1 Sc1 Si1 100.98(3) . . ?
C1 Sc1 Si1 38.31(4) . . ?
C2 Sc1 Si1 62.01(4) . . ?
C3 Sc1 Si1 92.14(4) . . ?
C8 Sc1 Si1 64.31(4) . . ?
C9 Sc1 Si1 93.38(4) . . ?
Cl1 Sc1 Si1 175.630(17) . . ?
Cl1 Sc1 Si1 101.212(15) 2 . ?

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
C8 C1 C2 C3 4.52(18) . . . . ?
Si1 C1 C2 C3 -145.50(13) . . . . ?
Sc1 C1 C2 C3 -67.07(12) . . . . ?
C8 C1 C2 C10 -175.47(16) . . . . ?
Si1 C1 C2 C10 34.5(2) . . . . ?
Sc1 C1 C2 C10 112.93(17) . . . . ?
C8 C1 C2 Sc1 71.59(11) . . . . ?
Si1 C1 C2 Sc1 -78.43(10) . . . . ?
C1 C2 C3 C9 -2.03(19) . . . . ?
C10 C2 C3 C9 177.97(15) . . . . ?
Sc1 C2 C3 C9 -66.59(11) . . . . ?
C1 C2 C3 C11 -174.55(16) . . . . ?
C10 C2 C3 C11 5.5(3) . . . . ?
Sc1 C2 C3 C11 120.90(16) . . . . ?
C1 C2 C3 Sc1 64.56(12) . . . . ?
C10 C2 C3 Sc1 -115.45(16) . . . . ?
C9 C4 C5 C6 -6.6(3) . . . . ?
C12 C4 C5 C6 171.02(18) . . . . ?
C9 C4 C5 C13 177.01(17) . . . . ?
C12 C4 C5 C13 -5.3(3) . . . . ?
C4 C5 C6 C7 3.7(3) . . . . ?
C13 C5 C6 C7 -179.86(19) . . . . ?
C4 C5 C6 C14 -171.77(18) . . . . ?
C13 C5 C6 C14 4.6(3) . . . . ?
C5 C6 C7 C8 4.9(3) . . . . ?
C14 C6 C7 C8 -179.47(18) . . . . ?
C5 C6 C7 C15 -164.98(18) . . . . ?
C14 C6 C7 C15 10.6(3) . . . . ?
C6 C7 C8 C9 -10.3(3) . . . . ?
C15 C7 C8 C9 159.76(17) . . . . ?
C6 C7 C8 C1 177.51(18) . . . . ?
C15 C7 C8 C1 -12.4(3) . . . . ?
C6 C7 C8 Sc1 82.0(2) . . . . ?
C15 C7 C8 Sc1 -107.97(18) . . . . ?
C2 C1 C8 C7 167.41(18) . . . . ?
Si1 C1 C8 C7 -46.1(3) . . . . ?
Sc1 C1 C8 C7 -123.76(19) . . . . ?
C2 C1 C8 C9 -5.33(18) . . . . ?
Si1 C1 C8 C9 141.12(13) . . . . ?
Sc1 C1 C8 C9 63.50(12) . . . . ?
C2 C1 C8 Sc1 -68.82(10) . . . . ?
Si1 C1 C8 Sc1 77.63(12) . . . . ?
C5 C4 C9 C8 1.0(2) . . . . ?
C12 C4 C9 C8 -176.69(16) . . . . ?
C5 C4 C9 C3 177.21(17) . . . . ?
C12 C4 C9 C3 -0.5(3) . . . . ?
C5 C4 C9 Sc1 -88.05(18) . . . . ?
C12 C4 C9 Sc1 94.24(19) . . . . ?
C7 C8 C9 C4 7.5(2) . . . . ?
C1 C8 C9 C4 -178.72(15) . . . . ?
Sc1 C8 C9 C4 -118.49(15) . . . . ?
C7 C8 C9 C3 -169.58(15) . . . . ?
C1 C8 C9 C3 4.24(18) . . . . ?
Sc1 C8 C9 C3 64.47(11) . . . . ?
C7 C8 C9 Sc1 125.95(15) . . . . ?
C1 C8 C9 Sc1 -60.23(11) . . . . ?
C2 C3 C9 C4 -177.95(17) . . . . ?
C11 C3 C9 C4 -5.7(3) . . . . ?
Sc1 C3 C9 C4 118.09(19) . . . . ?
C2 C3 C9 C8 -1.38(18) . . . . ?
C11 C3 C9 C8 170.84(17) . . . . ?
Sc1 C3 C9 C8 -65.34(11) . . . . ?
C2 C3 C9 Sc1 63.95(11) . . . . ?
C11 C3 C9 Sc1 -123.82(18) . . . . ?
N1 C18 C19 C20 -178.54(16) . . . . ?
C23 C18 C19 C20 0.9(3) . . . . ?
C18 C19 C20 C21 -0.8(3) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
C21 C22 C23 C18 -0.8(4) . . . . ?
N1 C18 C23 C22 179.3(2) . . . . ?
C19 C18 C23 C22 -0.2(4) . . . . ?
O1 C24 C25 C26 33.2(2) . . . . ?
C24 C25 C26 C27 -37.6(3) . . . . ?
C25 C26 C27 O1 27.8(2) . . . . ?
C23 C18 N1 Si1 23.5(3) . . . . ?
C19 C18 N1 Si1 -157.02(14) . . . . ?
C23 C18 N1 Sc1 -154.12(18) . . . . ?
C19 C18 N1 Sc1 25.3(2) . . . . ?
C25 C24 O1 C27 -15.9(2) . . . . ?
C25 C24 O1 Sc1 176.08(13) . . . . ?
C26 C27 O1 C24 -7.4(2) . . . . ?
C26 C27 O1 Sc1 159.95(13) . . . . ?
C18 N1 Si1 C16 57.70(17) . . . . ?
Sc1 N1 Si1 C16 -124.22(9) . . . . ?
C18 N1 Si1 C1 -177.44(15) . . . . ?
Sc1 N1 Si1 C1 0.63(8) . . . . ?
C18 N1 Si1 C17 -59.05(18) . . . . ?
Sc1 N1 Si1 C17 119.03(9) . . . . ?
C18 N1 Si1 Sc1 -178.08(19) . . . . ?
C2 C1 Si1 N1 69.49(14) . . . . ?
C8 C1 Si1 N1 -72.97(15) . . . . ?
Sc1 C1 Si1 N1 -0.53(7) . . . . ?
C2 C1 Si1 C16 -173.45(14) . . . . ?
C8 C1 Si1 C16 44.08(18) . . . . ?
Sc1 C1 Si1 C16 116.53(10) . . . . ?
C2 C1 Si1 C17 -52.78(16) . . . . ?
C8 C1 Si1 C17 164.76(15) . . . . ?
Sc1 C1 Si1 C17 -122.79(9) . . . . ?
C2 C1 Si1 Sc1 70.02(12) . . . . ?
C8 C1 Si1 Sc1 -72.45(14) . . . . ?

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_007ZRT20
_database_code_depnum_ccdc_archive 'CCDC 2014309'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H58 N O2 Sc Si'
_chemical_formula_sum            'C37 H58 N O2 Sc Si'
_chemical_formula_weight         621.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.21080(10)
_cell_length_b                   24.5048(2)
_cell_length_c                   9.70340(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3616.82(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18022
_cell_measurement_theta_min      3.4100
_cell_measurement_theta_max      76.7650

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    2.280
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.503
_diffrn_reflns_number            32662
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.420
_diffrn_reflns_theta_max         74.468
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             7219
_reflns_number_gt                6888
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_max     0.951
_reflns_Friedel_fraction_full    0.948

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
;
SUPERFLIP
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+1.5404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2982 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7219
_refine_ls_number_parameters     437
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1400
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3872(3) 0.3493(2) 1.0112(8) 0.0865(17) Uani 1 1 d . . . . .
C2 C 0.3603(5) 0.3490(4) 0.8643(9) 0.108(3) Uani 1 1 d . . . . .
C3 C 0.2930(5) 0.3126(4) 0.8377(7) 0.102(2) Uani 1 1 d . . . . .
C4 C 0.2119(4) 0.24424(19) 0.9996(9) 0.0901(18) Uani 1 1 d . . . . .
C5 C 0.2125(4) 0.2250(2) 1.1296(8) 0.0880(19) Uani 1 1 d . . . . .
C6 C 0.2754(4) 0.24106(19) 1.2272(7) 0.0750(14) Uani 1 1 d . . . . .
C7 C 0.3365(3) 0.28085(17) 1.1990(6) 0.0653(11) Uani 1 1 d . . . . .
C8 C 0.3351(3) 0.3061(2) 1.0673(6) 0.0683(11) Uani 1 1 d . . . . .
C9 C 0.2755(4) 0.2854(2) 0.9632(5) 0.0784(16) Uani 1 1 d . . . . .
C10 C 0.4031(7) 0.3892(6) 0.7588(13) 0.198(7) Uani 1 1 d . . . . .
H10A H 0.449310 0.410274 0.804701 0.297 Uiso 1 1 calc R U . . .
H10B H 0.428722 0.368344 0.682447 0.297 Uiso 1 1 calc R U . . .
H10C H 0.358129 0.414032 0.722967 0.297 Uiso 1 1 calc R U . . .
C11 C 0.2543(8) 0.3047(5) 0.6966(8) 0.167(5) Uani 1 1 d . . . . .
H11A H 0.279039 0.331794 0.633294 0.250 Uiso 1 1 calc R U . . .
H11B H 0.190315 0.309208 0.701140 0.250 Uiso 1 1 calc R U . . .
H11C H 0.268217 0.267936 0.663396 0.250 Uiso 1 1 calc R U . . .
C12 C 0.1495(8) 0.2226(3) 0.8912(12) 0.157(5) Uani 1 1 d . . . . .
H12A H 0.157392 0.183077 0.881952 0.236 Uiso 1 1 calc R U . . .
H12B H 0.161884 0.240288 0.802728 0.236 Uiso 1 1 calc R U . . .
H12C H 0.088818 0.230415 0.918745 0.236 Uiso 1 1 calc R U . . .
C13 C 0.1439(6) 0.1825(3) 1.1716(13) 0.144(4) Uani 1 1 d . . . . .
H13A H 0.095357 0.182807 1.105262 0.217 Uiso 1 1 calc R U . . .
H13B H 0.121405 0.191134 1.263663 0.217 Uiso 1 1 calc R U . . .
H13C H 0.171100 0.146207 1.172787 0.217 Uiso 1 1 calc R U . . .
C14 C 0.2771(5) 0.2144(3) 1.3683(9) 0.104(2) Uani 1 1 d . . . . .
H14A H 0.290828 0.175560 1.358383 0.156 Uiso 1 1 calc R U . . .
H14B H 0.219515 0.218577 1.412253 0.156 Uiso 1 1 calc R U . . .
H14C H 0.322144 0.231983 1.425365 0.156 Uiso 1 1 calc R U . . .
C15 C 0.4092(4) 0.2933(2) 1.3020(8) 0.0915(18) Uani 1 1 d . . . . .
H15A H 0.383938 0.310772 1.383692 0.137 Uiso 1 1 calc R U . . .
H15B H 0.452263 0.317866 1.259563 0.137 Uiso 1 1 calc R U . . .
H15C H 0.438338 0.259250 1.328931 0.137 Uiso 1 1 calc R U . . .
C18 C 0.2944(3) 0.5015(2) 1.1149(6) 0.0706(12) Uani 1 1 d . . . . .
H18A H 0.295061 0.500939 1.216927 0.085 Uiso 1 1 calc R U . . .
H18B H 0.233763 0.510559 1.085489 0.085 Uiso 1 1 calc R U . . .
C19 C 0.3556(3) 0.54636(19) 1.0656(6) 0.0706(12) Uani 1 1 d . . . . .
H19A H 0.357870 0.545686 0.963672 0.085 Uiso 1 1 calc R U . . .
H19B H 0.415637 0.538813 1.100258 0.085 Uiso 1 1 calc R U . . .
C20 C 0.3280(4) 0.6031(2) 1.1126(7) 0.0794(14) Uani 1 1 d . . . . .
H20A H 0.322960 0.603530 1.214297 0.095 Uiso 1 1 calc R U . . .
H20B H 0.269393 0.611701 1.073787 0.095 Uiso 1 1 calc R U . . .
C21 C 0.3936(4) 0.6469(2) 1.0674(9) 0.099(2) Uani 1 1 d . . . . .
H21A H 0.373484 0.682681 1.099460 0.149 Uiso 1 1 calc R U . . .
H21B H 0.451409 0.638906 1.107051 0.149 Uiso 1 1 calc R U . . .
H21C H 0.397862 0.647074 0.966592 0.149 Uiso 1 1 calc R U . . .
C22 C 0.0862(2) 0.42716(17) 0.7849(4) 0.0507(8) Uani 1 1 d . . . . .
C23 C 0.0060(3) 0.40094(19) 0.7563(5) 0.0592(10) Uani 1 1 d . . . . .
C24 C -0.0518(3) 0.4253(3) 0.6661(6) 0.0796(15) Uani 1 1 d . . . . .
H24 H -0.106428 0.407998 0.647736 0.096 Uiso 1 1 calc R U . . .
C25 C -0.0330(3) 0.4743(3) 0.6013(7) 0.0885(18) Uani 1 1 d . . . . .
H25 H -0.074523 0.490840 0.541265 0.106 Uiso 1 1 calc R U . . .
C26 C 0.0475(3) 0.4986(2) 0.6259(6) 0.0778(14) Uani 1 1 d . . . . .
H26 H 0.061827 0.531547 0.579408 0.093 Uiso 1 1 calc R U . . .
C27 C 0.1076(3) 0.47612(18) 0.7166(5) 0.0578(9) Uani 1 1 d . . . . .
C28 C -0.0173(3) 0.3459(2) 0.8206(5) 0.0636(11) Uani 1 1 d . . . . .
H28 H 0.033159 0.334182 0.879684 0.076 Uiso 1 1 calc R U . . .
C29 C -0.0324(4) 0.3019(2) 0.7117(6) 0.0858(16) Uani 1 1 d . . . . .
H29A H -0.082612 0.312146 0.653839 0.129 Uiso 1 1 calc R U . . .
H29B H -0.044607 0.267012 0.757083 0.129 Uiso 1 1 calc R U . . .
H29C H 0.020235 0.298382 0.654163 0.129 Uiso 1 1 calc R U . . .
C30 C -0.1000(4) 0.3500(3) 0.9131(6) 0.0867(17) Uani 1 1 d . . . . .
H30A H -0.150020 0.362500 0.857776 0.130 Uiso 1 1 calc R U . . .
H30B H -0.089122 0.375972 0.987890 0.130 Uiso 1 1 calc R U . . .
H30C H -0.113306 0.314014 0.952090 0.130 Uiso 1 1 calc R U . . .
C31 C 0.1960(3) 0.5030(2) 0.7363(6) 0.0682(12) Uani 1 1 d . . . . .
H31 H 0.227318 0.483512 0.812399 0.082 Uiso 1 1 calc R U . . .
C32 C 0.2514(4) 0.4976(4) 0.6051(10) 0.127(3) Uani 1 1 d . . . . .
H32A H 0.255543 0.459032 0.579112 0.190 Uiso 1 1 calc R U . . .
H32B H 0.310410 0.512100 0.622039 0.190 Uiso 1 1 calc R U . . .
H32C H 0.223513 0.518164 0.530331 0.190 Uiso 1 1 calc R U . . .
C33 C 0.1876(4) 0.5629(2) 0.7768(7) 0.0911(19) Uani 1 1 d . . . . .
H33A H 0.162247 0.583527 0.699889 0.137 Uiso 1 1 calc R U . . .
H33B H 0.245902 0.577565 0.798769 0.137 Uiso 1 1 calc R U . . .
H33C H 0.149342 0.566156 0.857580 0.137 Uiso 1 1 calc R U . . .
O2 O 0.1609(13) 0.3688(10) 1.1823(15) 0.047(4) Uani 0.503(18) 1 d D . P A 1
C34 C 0.0705(8) 0.3513(6) 1.1867(12) 0.058(4) Uani 0.503(18) 1 d D U P A 1
H34A H 0.061319 0.317727 1.131703 0.070 Uiso 0.503(18) 1 calc R U P A 1
H34B H 0.030340 0.380171 1.153213 0.070 Uiso 0.503(18) 1 calc R U P A 1
C35 C 0.0574(12) 0.3404(7) 1.3420(16) 0.097(6) Uani 0.503(18) 1 d D U P A 1
H35A H -0.005484 0.336845 1.366945 0.116 Uiso 0.503(18) 1 calc R U P A 1
H35B H 0.090124 0.307810 1.373774 0.116 Uiso 0.503(18) 1 calc R U P A 1
C36 C 0.0977(10) 0.3935(6) 1.3956(12) 0.086(4) Uani 0.503(18) 1 d D U P A 1
H36A H 0.104380 0.394129 1.497044 0.103 Uiso 0.503(18) 1 calc R U P A 1
H36B H 0.065899 0.426446 1.363693 0.103 Uiso 0.503(18) 1 calc R U P A 1
C37 C 0.1862(8) 0.3843(6) 1.3185(15) 0.065(3) Uani 0.503(18) 1 d D U P A 1
H37A H 0.221648 0.418215 1.316975 0.078 Uiso 0.503(18) 1 calc R U P A 1
H37B H 0.220947 0.355072 1.363195 0.078 Uiso 0.503(18) 1 calc R U P A 1
O2A O 0.1571(12) 0.3800(11) 1.1755(13) 0.045(4) Uani 0.497(18) 1 d D . P A 2
C34A C 0.0792(15) 0.3468(12) 1.1861(17) 0.137(12) Uani 0.497(18) 1 d D . P A 2
H34C H 0.094278 0.307503 1.190176 0.164 Uiso 0.497(18) 1 calc R U P A 2
H34D H 0.039093 0.353175 1.107370 0.164 Uiso 0.497(18) 1 calc R U P A 2
C35A C 0.0378(8) 0.3664(8) 1.3227(15) 0.085(5) Uani 0.497(18) 1 d D U P A 2
H35C H 0.013934 0.403851 1.316266 0.102 Uiso 0.497(18) 1 calc R U P A 2
H35D H -0.007941 0.341114 1.357334 0.102 Uiso 0.497(18) 1 calc R U P A 2
C36A C 0.1228(9) 0.3636(7) 1.4075(11) 0.084(4) Uani 0.497(18) 1 d D U P A 2
H36C H 0.149035 0.326688 1.409876 0.101 Uiso 0.497(18) 1 calc R U P A 2
H36D H 0.115818 0.378114 1.502155 0.101 Uiso 0.497(18) 1 calc R U P A 2
C37A C 0.1725(14) 0.4035(11) 1.3100(16) 0.128(10) Uani 0.497(18) 1 d D U P A 2
H37C H 0.148166 0.440841 1.316201 0.154 Uiso 0.497(18) 1 calc R U P A 2
H37D H 0.236072 0.404530 1.331800 0.154 Uiso 0.497(18) 1 calc R U P A 2
N1 N 0.3161(2) 0.44692(16) 1.0645(5) 0.0677(10) Uani 1 1 d . . . . .
O1 O 0.14298(17) 0.40580(12) 0.8760(3) 0.0516(6) Uani 1 1 d . . . . .
Si1 Si 0.41658(9) 0.41597(7) 1.0895(3) 0.1074(8) Uani 1 1 d . U . . .
Sc1 Sc 0.23797(4) 0.38544(3) 0.99737(9) 0.05054(18) Uani 1 1 d . . . . .
C16 C 0.5147(4) 0.4474(3) 1.004(2) 0.214(7) Uani 1 1 d . U . . .
H16A H 0.496535 0.464869 0.917896 0.321 Uiso 1 1 calc R U . . .
H16B H 0.558234 0.418994 0.984408 0.321 Uiso 1 1 calc R U . . .
H16C H 0.540588 0.474782 1.065560 0.321 Uiso 1 1 calc R U . . .
C17 C 0.4455(7) 0.4198(3) 1.2760(13) 0.178(5) Uani 1 1 d . U . . .
H17A H 0.448433 0.458151 1.304511 0.268 Uiso 1 1 calc R U . . .
H17B H 0.502742 0.402468 1.291144 0.268 Uiso 1 1 calc R U . . .
H17C H 0.400574 0.400896 1.330315 0.268 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C8 1.429(7) . ?
C1 C2 1.483(11) . ?
C1 Si1 1.856(8) . ?
C1 Sc1 2.440(4) . ?
C2 C3 1.382(12) . ?
C2 C10 1.562(12) . ?
C2 Sc1 2.435(6) . ?
C3 C9 1.413(10) . ?
C3 C11 1.503(11) . ?
C3 Sc1 2.507(6) . ?
C4 C5 1.347(11) . ?
C4 C9 1.441(10) . ?
C4 C12 1.513(9) . ?
C5 C6 1.403(9) . ?
C5 C13 1.531(10) . ?
C6 C7 1.374(7) . ?
C6 C14 1.516(9) . ?
C7 C8 1.421(8) . ?
C7 C15 1.522(8) . ?
C8 C9 1.449(8) . ?
C8 Sc1 2.533(5) . ?
C9 Sc1 2.539(5) . ?
C18 N1 1.462(7) . ?
C18 C19 1.518(7) . ?
C19 C20 1.523(7) . ?
C20 C21 1.529(8) . ?
C22 O1 1.341(5) . ?
C22 C23 1.407(5) . ?
C22 C27 1.409(6) . ?
C23 C24 1.377(7) . ?
C23 C28 1.528(6) . ?
C24 C25 1.384(8) . ?
C25 C26 1.382(7) . ?
C26 C27 1.384(6) . ?
C27 C31 1.509(5) . ?
C28 C29 1.527(7) . ?
C28 C30 1.549(7) . ?
C31 C33 1.525(8) . ?
C31 C32 1.532(10) . ?
O2 C37 1.429(14) . ?
O2 C34 1.441(14) . ?
O2 Sc1 2.182(13) . ?
C34 C35 1.543(14) . ?
C35 C36 1.531(15) . ?
C36 C37 1.557(15) . ?
O2A C34A 1.442(15) . ?
O2A C37A 1.446(14) . ?
O2A Sc1 2.125(12) . ?
C34A C35A 1.544(15) . ?
C35A C36A 1.534(16) . ?
C36A C37A 1.555(17) . ?
N1 Si1 1.723(4) . ?
N1 Sc1 2.026(4) . ?
O1 Sc1 1.930(3) . ?
Si1 C17 1.864(11) . ?
Si1 C16 1.872(9) . ?
Si1 Sc1 2.9565(16) . ?

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
C8 C1 C2 102.0(6) . . ?
C8 C1 Si1 129.0(5) . . ?
C2 C1 Si1 117.7(5) . . ?
C8 C1 Sc1 76.9(3) . . ?
C2 C1 Sc1 72.1(3) . . ?
Si1 C1 Sc1 85.8(2) . . ?
C3 C2 C1 112.8(6) . . ?
C3 C2 C10 126.3(9) . . ?
C1 C2 C10 120.8(9) . . ?
C3 C2 Sc1 76.7(3) . . ?
C1 C2 Sc1 72.5(3) . . ?
C10 C2 Sc1 115.8(5) . . ?
C2 C3 C9 106.4(6) . . ?
C2 C3 C11 122.9(9) . . ?
C9 C3 C11 130.6(9) . . ?
C2 C3 Sc1 70.9(4) . . ?
C9 C3 Sc1 75.0(3) . . ?
C11 C3 Sc1 121.6(5) . . ?
C5 C4 C9 118.0(5) . . ?
C5 C4 C12 122.2(8) . . ?
C9 C4 C12 119.8(8) . . ?
C4 C5 C6 122.6(6) . . ?
C4 C5 C13 118.9(7) . . ?
C6 C5 C13 118.4(7) . . ?
C7 C6 C5 121.7(6) . . ?
C7 C6 C14 118.3(5) . . ?
C5 C6 C14 120.0(6) . . ?
C6 C7 C8 118.6(5) . . ?
C6 C7 C15 120.2(5) . . ?
C8 C7 C15 120.9(5) . . ?
C7 C8 C1 131.1(5) . . ?
C7 C8 C9 118.9(5) . . ?
C1 C8 C9 110.0(6) . . ?
C7 C8 Sc1 125.7(3) . . ?
C1 C8 Sc1 69.7(3) . . ?
C9 C8 Sc1 73.6(3) . . ?
C3 C9 C4 131.9(6) . . ?
C3 C9 C8 108.5(6) . . ?
C4 C9 C8 119.6(5) . . ?
C3 C9 Sc1 72.5(4) . . ?
C4 C9 Sc1 119.5(3) . . ?
C8 C9 Sc1 73.2(3) . . ?
N1 C18 C19 114.7(4) . . ?
C18 C19 C20 113.4(5) . . ?
C19 C20 C21 112.0(5) . . ?
O1 C22 C23 120.7(4) . . ?
O1 C22 C27 119.6(3) . . ?
C23 C22 C27 119.8(4) . . ?
C24 C23 C22 118.8(4) . . ?
C24 C23 C28 119.6(4) . . ?
C22 C23 C28 121.6(4) . . ?
C23 C24 C25 122.2(4) . . ?
C26 C25 C24 118.6(5) . . ?
C25 C26 C27 121.6(5) . . ?
C26 C27 C22 119.0(4) . . ?
C26 C27 C31 119.7(4) . . ?
C22 C27 C31 121.2(4) . . ?
C29 C28 C23 112.0(4) . . ?
C29 C28 C30 108.9(4) . . ?
C23 C28 C30 111.6(5) . . ?
C27 C31 C33 112.3(4) . . ?
C27 C31 C32 110.3(5) . . ?
C33 C31 C32 110.1(6) . . ?
C37 O2 C34 108.0(9) . . ?
C37 O2 Sc1 124.5(11) . . ?
C34 O2 Sc1 126.4(12) . . ?
O2 C34 C35 101.8(9) . . ?
C36 C35 C34 97.6(10) . . ?
C35 C36 C37 93.5(10) . . ?
O2 C37 C36 104.4(9) . . ?
C34A O2A C37A 107.0(9) . . ?
C34A O2A Sc1 124.7(10) . . ?
C37A O2A Sc1 128.0(11) . . ?
O2A C34A C35A 102.7(11) . . ?
C36A C35A C34A 96.0(12) . . ?
C35A C36A C37A 93.2(12) . . ?
O2A C37A C36A 102.8(11) . . ?
C18 N1 Si1 123.8(3) . . ?
C18 N1 Sc1 130.9(3) . . ?
Si1 N1 Sc1 103.8(2) . . ?
C22 O1 Sc1 169.9(3) . . ?
N1 Si1 C1 96.7(2) . . ?
N1 Si1 C17 108.9(4) . . ?
C1 Si1 C17 119.9(3) . . ?
N1 Si1 C16 117.6(3) . . ?
C1 Si1 C16 111.9(5) . . ?
C17 Si1 C16 102.7(7) . . ?
N1 Si1 Sc1 41.74(14) . . ?
C1 Si1 Sc1 55.40(15) . . ?
C17 Si1 Sc1 121.6(4) . . ?
C16 Si1 Sc1 134.6(5) . . ?
O1 Sc1 N1 116.31(14) . . ?
O1 Sc1 O2A 94.5(6) . . ?
N1 Sc1 O2A 97.1(5) . . ?
O1 Sc1 O2 98.5(6) . . ?
N1 Sc1 O2 100.9(5) . . ?
O1 Sc1 C2 110.1(2) . . ?
N1 Sc1 C2 89.7(3) . . ?
O2A Sc1 C2 148.3(8) . . ?
O2 Sc1 C2 141.1(7) . . ?
O1 Sc1 C1 145.5(2) . . ?
N1 Sc1 C1 72.9(2) . . ?
O2A Sc1 C1 118.1(7) . . ?
O2 Sc1 C1 112.8(7) . . ?
C2 Sc1 C1 35.4(3) . . ?
O1 Sc1 C3 93.2(2) . . ?
N1 Sc1 C3 122.2(2) . . ?
O2A Sc1 C3 130.6(7) . . ?
O2 Sc1 C3 123.7(7) . . ?
C2 Sc1 C3 32.5(3) . . ?
C1 Sc1 C3 57.7(3) . . ?
O1 Sc1 C8 142.97(16) . . ?
N1 Sc1 C8 98.17(16) . . ?
O2A Sc1 C8 94.1(7) . . ?
O2 Sc1 C8 87.1(7) . . ?
C2 Sc1 C8 54.2(2) . . ?
C1 Sc1 C8 33.34(17) . . ?
C3 Sc1 C8 54.9(2) . . ?
O1 Sc1 C9 109.76(16) . . ?
N1 Sc1 C9 128.91(18) . . ?
O2A Sc1 C9 100.1(7) . . ?
O2 Sc1 C9 92.7(7) . . ?
C2 Sc1 C9 53.5(3) . . ?
C1 Sc1 C9 56.5(2) . . ?
C3 Sc1 C9 32.5(2) . . ?
C8 Sc1 C9 33.20(17) . . ?
O1 Sc1 Si1 143.83(9) . . ?
N1 Sc1 Si1 34.48(11) . . ?
O2A Sc1 Si1 107.6(5) . . ?
O2 Sc1 Si1 107.0(5) . . ?
C2 Sc1 Si1 63.3(3) . . ?
C1 Sc1 Si1 38.76(18) . . ?
C3 Sc1 Si1 93.5(2) . . ?
C8 Sc1 Si1 64.99(12) . . ?
C9 Sc1 Si1 94.44(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
C8 C1 C2 C3 5.1(6) . . . . ?
Si1 C1 C2 C3 -141.9(5) . . . . ?
Sc1 C1 C2 C3 -66.7(5) . . . . ?
C8 C1 C2 C10 -178.1(6) . . . . ?
Si1 C1 C2 C10 34.9(8) . . . . ?
Sc1 C1 C2 C10 110.1(6) . . . . ?
C8 C1 C2 Sc1 71.8(3) . . . . ?
Si1 C1 C2 Sc1 -75.2(3) . . . . ?
C1 C2 C3 C9 -3.0(7) . . . . ?
C10 C2 C3 C9 -179.5(7) . . . . ?
Sc1 C2 C3 C9 -67.2(4) . . . . ?
C1 C2 C3 C11 -179.9(6) . . . . ?
C10 C2 C3 C11 3.5(12) . . . . ?
Sc1 C2 C3 C11 115.9(7) . . . . ?
C1 C2 C3 Sc1 64.2(4) . . . . ?
C10 C2 C3 Sc1 -112.4(7) . . . . ?
C9 C4 C5 C6 -3.9(8) . . . . ?
C12 C4 C5 C6 173.8(6) . . . . ?
C9 C4 C5 C13 178.3(6) . . . . ?
C12 C4 C5 C13 -4.0(10) . . . . ?
C4 C5 C6 C7 5.3(9) . . . . ?
C13 C5 C6 C7 -177.0(6) . . . . ?
C4 C5 C6 C14 -174.9(6) . . . . ?
C13 C5 C6 C14 2.9(9) . . . . ?
C5 C6 C7 C8 0.1(7) . . . . ?
C14 C6 C7 C8 -179.7(5) . . . . ?
C5 C6 C7 C15 -174.0(5) . . . . ?
C14 C6 C7 C15 6.2(8) . . . . ?
C6 C7 C8 C1 177.4(5) . . . . ?
C15 C7 C8 C1 -8.6(8) . . . . ?
C6 C7 C8 C9 -6.1(6) . . . . ?
C15 C7 C8 C9 167.9(5) . . . . ?
C6 C7 C8 Sc1 83.9(5) . . . . ?
C15 C7 C8 Sc1 -102.1(5) . . . . ?
C2 C1 C8 C7 171.6(5) . . . . ?
Si1 C1 C8 C7 -46.8(7) . . . . ?
Sc1 C1 C8 C7 -120.3(5) . . . . ?
C2 C1 C8 C9 -5.2(5) . . . . ?
Si1 C1 C8 C9 136.5(5) . . . . ?
Sc1 C1 C8 C9 63.0(3) . . . . ?
C2 C1 C8 Sc1 -68.1(3) . . . . ?
Si1 C1 C8 Sc1 73.5(4) . . . . ?
C2 C3 C9 C4 178.7(5) . . . . ?
C11 C3 C9 C4 -4.7(11) . . . . ?
Sc1 C3 C9 C4 114.3(5) . . . . ?
C2 C3 C9 C8 -0.5(6) . . . . ?
C11 C3 C9 C8 176.2(7) . . . . ?
Sc1 C3 C9 C8 -64.8(3) . . . . ?
C2 C3 C9 Sc1 64.4(4) . . . . ?
C11 C3 C9 Sc1 -119.0(8) . . . . ?
C5 C4 C9 C3 178.6(6) . . . . ?
C12 C4 C9 C3 0.8(9) . . . . ?
C5 C4 C9 C8 -2.3(7) . . . . ?
C12 C4 C9 C8 179.9(6) . . . . ?
C5 C4 C9 Sc1 -88.9(5) . . . . ?
C12 C4 C9 Sc1 93.3(7) . . . . ?
C7 C8 C9 C3 -173.4(4) . . . . ?
C1 C8 C9 C3 3.8(6) . . . . ?
Sc1 C8 C9 C3 64.4(4) . . . . ?
C7 C8 C9 C4 7.3(6) . . . . ?
C1 C8 C9 C4 -175.5(4) . . . . ?
Sc1 C8 C9 C4 -114.9(4) . . . . ?
C7 C8 C9 Sc1 122.2(4) . . . . ?
C1 C8 C9 Sc1 -60.6(3) . . . . ?
N1 C18 C19 C20 176.4(4) . . . . ?
C18 C19 C20 C21 177.1(5) . . . . ?
O1 C22 C23 C24 177.6(5) . . . . ?
C27 C22 C23 C24 -3.0(7) . . . . ?
O1 C22 C23 C28 -3.6(6) . . . . ?
C27 C22 C23 C28 175.9(4) . . . . ?
C22 C23 C24 C25 1.0(9) . . . . ?
C28 C23 C24 C25 -177.9(6) . . . . ?
C23 C24 C25 C26 1.6(11) . . . . ?
C24 C25 C26 C27 -2.2(11) . . . . ?
C25 C26 C27 C22 0.2(9) . . . . ?
C25 C26 C27 C31 177.8(6) . . . . ?
O1 C22 C27 C26 -178.1(5) . . . . ?
C23 C22 C27 C26 2.4(7) . . . . ?
O1 C22 C27 C31 4.3(6) . . . . ?
C23 C22 C27 C31 -175.2(4) . . . . ?
C24 C23 C28 C29 59.0(7) . . . . ?
C22 C23 C28 C29 -119.9(5) . . . . ?
C24 C23 C28 C30 -63.5(6) . . . . ?
C22 C23 C28 C30 117.7(5) . . . . ?
C26 C27 C31 C33 54.8(7) . . . . ?
C22 C27 C31 C33 -127.6(5) . . . . ?
C26 C27 C31 C32 -68.2(7) . . . . ?
C22 C27 C31 C32 109.3(6) . . . . ?
C37 O2 C34 C35 -18(2) . . . . ?
Sc1 O2 C34 C35 173.9(16) . . . . ?
O2 C34 C35 C36 47.7(19) . . . . ?
C34 C35 C36 C37 -55.3(15) . . . . ?
C34 O2 C37 C36 -18(2) . . . . ?
Sc1 O2 C37 C36 150.0(16) . . . . ?
C35 C36 C37 O2 46.6(17) . . . . ?
C37A O2A C34A C35A 16(3) . . . . ?
Sc1 O2A C34A C35A -169.7(16) . . . . ?
O2A C34A C35A C36A -48(2) . . . . ?
C34A C35A C36A C37A 58(2) . . . . ?
C34A O2A C37A C36A 22(3) . . . . ?
Sc1 O2A C37A C36A -152.1(19) . . . . ?
C35A C36A C37A O2A -51(2) . . . . ?
C19 C18 N1 Si1 56.8(6) . . . . ?
C19 C18 N1 Sc1 -139.6(4) . . . . ?
C23 C22 O1 Sc1 175.6(13) . . . . ?
C27 C22 O1 Sc1 -3.9(18) . . . . ?
C18 N1 Si1 C1 175.5(4) . . . . ?
Sc1 N1 Si1 C1 8.2(3) . . . . ?
C18 N1 Si1 C17 50.7(5) . . . . ?
Sc1 N1 Si1 C17 -116.6(3) . . . . ?
C18 N1 Si1 C16 -65.5(8) . . . . ?
Sc1 N1 Si1 C16 127.2(7) . . . . ?
C18 N1 Si1 Sc1 167.3(5) . . . . ?
C8 C1 Si1 N1 -76.1(5) . . . . ?
C2 C1 Si1 N1 60.6(4) . . . . ?
Sc1 C1 Si1 N1 -6.6(2) . . . . ?
C8 C1 Si1 C17 40.2(7) . . . . ?
C2 C1 Si1 C17 176.9(6) . . . . ?
Sc1 C1 Si1 C17 109.7(5) . . . . ?
C8 C1 Si1 C16 160.5(6) . . . . ?
C2 C1 Si1 C16 -62.7(6) . . . . ?
Sc1 C1 Si1 C16 -130.0(4) . . . . ?
C8 C1 Si1 Sc1 -69.5(4) . . . . ?
C2 C1 Si1 Sc1 67.3(4) . . . . ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_039ZRT19
_database_code_depnum_ccdc_archive 'CCDC 2014311'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H50 Al N O2 Si'
_chemical_formula_sum            'C33 H50 Al N O2 Si'
_chemical_formula_weight         547.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1150(5)
_cell_length_b                   11.4654(5)
_cell_length_c                   18.1231(10)
_cell_angle_alpha                75.161(4)
_cell_angle_beta                 84.213(4)
_cell_angle_gamma                69.169(4)
_cell_volume                     1711.05(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3896
_cell_measurement_theta_min      4.2050
_cell_measurement_theta_max      75.2520

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    1.049
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.943

_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150.00(16)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            13420
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.247
_diffrn_reflns_theta_max         74.474
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6932
_reflns_number_gt                5185
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    
;
SUPERFLIP
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
ORTEP 3 for Windows
Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0826P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6932
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1480
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0141(2) 0.80074(18) 0.22165(11) 0.0262(4) Uani 1 1 d . . . . .
C2 C -0.0510(3) 0.92077(19) 0.16139(12) 0.0309(4) Uani 1 1 d . . . . .
C3 C -0.1215(3) 0.9013(2) 0.10581(12) 0.0329(4) Uani 1 1 d . . . . .
C4 C -0.1610(3) 0.6967(3) 0.08392(13) 0.0391(5) Uani 1 1 d . . . . .
C5 C -0.1185(3) 0.5640(3) 0.11121(15) 0.0416(5) Uani 1 1 d . . . . .
C6 C -0.0318(3) 0.5016(2) 0.17878(15) 0.0389(5) Uani 1 1 d . . . . .
C7 C 0.0149(3) 0.5701(2) 0.21993(12) 0.0316(4) Uani 1 1 d . . . . .
C8 C -0.0255(2) 0.7041(2) 0.19267(11) 0.0289(4) Uani 1 1 d . . . . .
C9 C -0.1100(3) 0.7665(2) 0.12366(12) 0.0326(4) Uani 1 1 d . . . . .
C10 C -0.0346(3) 1.0471(2) 0.16112(14) 0.0390(5) Uani 1 1 d . . . . .
H10A H 0.060667 1.053627 0.132767 0.059 Uiso 1 1 calc R U . . .
H10B H -0.027630 1.052156 0.213754 0.059 Uiso 1 1 calc R U . . .
H10C H -0.126296 1.117800 0.136653 0.059 Uiso 1 1 calc R U . . .
C11 C -0.1925(3) 1.0040(3) 0.03531(14) 0.0452(6) Uani 1 1 d . . . . .
H11A H -0.167863 1.081092 0.033935 0.068 Uiso 1 1 calc R U . . .
H11B H -0.306610 1.025134 0.036736 0.068 Uiso 1 1 calc R U . . .
H11C H -0.148851 0.972317 -0.010365 0.068 Uiso 1 1 calc R U . . .
C12 C -0.2613(4) 0.7640(3) 0.01319(17) 0.0590(8) Uani 1 1 d . . . . .
H12A H -0.194160 0.758588 -0.032476 0.088 Uiso 1 1 calc R U . . .
H12B H -0.316246 0.854409 0.013750 0.088 Uiso 1 1 calc R U . . .
H12C H -0.338266 0.722494 0.012603 0.088 Uiso 1 1 calc R U . . .
C13 C -0.1647(4) 0.4860(3) 0.06733(19) 0.0565(7) Uani 1 1 d . . . . .
H13A H -0.266281 0.478600 0.086388 0.085 Uiso 1 1 calc R U . . .
H13B H -0.084850 0.400159 0.074368 0.085 Uiso 1 1 calc R U . . .
H13C H -0.172763 0.529077 0.012934 0.085 Uiso 1 1 calc R U . . .
C14 C 0.0161(4) 0.3570(3) 0.20660(19) 0.0556(7) Uani 1 1 d . . . . .
H14A H 0.116259 0.316306 0.182666 0.083 Uiso 1 1 calc R U . . .
H14B H -0.064631 0.328413 0.192939 0.083 Uiso 1 1 calc R U . . .
H14C H 0.027674 0.332834 0.262183 0.083 Uiso 1 1 calc R U . . .
C15 C 0.1154(3) 0.4960(2) 0.28991(14) 0.0373(5) Uani 1 1 d . . . . .
H15A H 0.058151 0.449301 0.327358 0.056 Uiso 1 1 calc R U . . .
H15B H 0.139799 0.556000 0.312439 0.056 Uiso 1 1 calc R U . . .
H15C H 0.213116 0.434848 0.275186 0.056 Uiso 1 1 calc R U . . .
C16 C -0.1552(3) 0.9701(2) 0.34160(14) 0.0377(5) Uani 1 1 d . . . . .
H16A H -0.200601 0.962127 0.393239 0.057 Uiso 1 1 calc R U . . .
H16B H -0.239607 1.013011 0.304119 0.057 Uiso 1 1 calc R U . . .
H16C H -0.085992 1.020704 0.335317 0.057 Uiso 1 1 calc R U . . .
C17 C -0.1673(3) 0.7089(2) 0.37092(14) 0.0397(5) Uani 1 1 d . . . . .
H17A H -0.117388 0.620792 0.364849 0.060 Uiso 1 1 calc R U . . .
H17B H -0.269464 0.747618 0.345756 0.060 Uiso 1 1 calc R U . . .
H17C H -0.182063 0.707957 0.425364 0.060 Uiso 1 1 calc R U . . .
C18 C 0.2193(3) 0.7100(2) 0.43285(12) 0.0347(5) Uani 1 1 d . . . . .
C19 C 0.2045(4) 0.5803(3) 0.47449(17) 0.0588(8) Uani 1 1 d . . . . .
H19A H 0.093338 0.588930 0.480224 0.088 Uiso 1 1 calc R U . . .
H19B H 0.252056 0.552703 0.525010 0.088 Uiso 1 1 calc R U . . .
H19C H 0.258704 0.516393 0.444859 0.088 Uiso 1 1 calc R U . . .
C20 C 0.3927(3) 0.6958(3) 0.42710(15) 0.0445(6) Uani 1 1 d . . . . .
H20A H 0.448938 0.632429 0.397368 0.067 Uiso 1 1 calc R U . . .
H20B H 0.436874 0.666904 0.478440 0.067 Uiso 1 1 calc R U . . .
H20C H 0.403635 0.778745 0.401812 0.067 Uiso 1 1 calc R U . . .
C21 C 0.1331(4) 0.8117(3) 0.47803(15) 0.0534(7) Uani 1 1 d . . . . .
H21A H 0.134407 0.895909 0.448603 0.080 Uiso 1 1 calc R U . . .
H21B H 0.185578 0.789433 0.526863 0.080 Uiso 1 1 calc R U . . .
H21C H 0.024193 0.814618 0.487471 0.080 Uiso 1 1 calc R U . . .
C22 C 0.4445(2) 0.53244(18) 0.20072(11) 0.0262(4) Uani 1 1 d . . . . .
C23 C 0.3980(2) 0.54053(19) 0.12761(12) 0.0278(4) Uani 1 1 d . . . . .
C24 C 0.4471(3) 0.4291(2) 0.10084(13) 0.0337(4) Uani 1 1 d . . . . .
H24 H 0.414671 0.432645 0.051867 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5422(3) 0.3131(2) 0.14403(15) 0.0391(5) Uani 1 1 d . . . . .
H25 H 0.572906 0.237522 0.125328 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5919(3) 0.3083(2) 0.21442(15) 0.0405(5) Uani 1 1 d . . . . .
H26 H 0.659339 0.229116 0.243455 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5457(3) 0.4168(2) 0.24387(12) 0.0343(4) Uani 1 1 d . . . . .
C28 C 0.3030(3) 0.6669(2) 0.07751(13) 0.0380(5) Uani 1 1 d . . . . .
H28A H 0.276166 0.652476 0.030352 0.057 Uiso 1 1 calc R U . . .
H28B H 0.364464 0.724361 0.065028 0.057 Uiso 1 1 calc R U . . .
H28C H 0.206434 0.706071 0.104515 0.057 Uiso 1 1 calc R U . . .
C29 C 0.6018(4) 0.4129(3) 0.32002(16) 0.0531(7) Uani 1 1 d . . . . .
H29A H 0.674702 0.326550 0.341569 0.080 Uiso 1 1 calc R U . . .
H29B H 0.511717 0.434135 0.354709 0.080 Uiso 1 1 calc R U . . .
H29C H 0.655438 0.475353 0.313412 0.080 Uiso 1 1 calc R U . . .
C30 C 0.4593(4) 0.8773(3) 0.17836(18) 0.0551(8) Uani 1 1 d . . . . .
H30A H 0.431111 0.880767 0.126290 0.066 Uiso 1 1 calc R U . . .
H30B H 0.549793 0.797907 0.195850 0.066 Uiso 1 1 calc R U . . .
C31 C 0.4978(4) 0.9943(3) 0.17933(18) 0.0544(7) Uani 1 1 d . . . . .
H31A H 0.443863 1.068154 0.137651 0.065 Uiso 1 1 calc R U . . .
H31B H 0.612294 0.976983 0.174378 0.065 Uiso 1 1 calc R U . . .
C32 C 0.4365(4) 1.0196(3) 0.25747(19) 0.0559(7) Uani 1 1 d . . . . .
H32A H 0.512022 0.962848 0.298199 0.067 Uiso 1 1 calc R U . . .
H32B H 0.415170 1.110243 0.258074 0.067 Uiso 1 1 calc R U . . .
C33 C 0.2909(3) 0.9896(2) 0.26649(16) 0.0461(6) Uani 1 1 d . . . . .
H33A H 0.263229 0.965710 0.321159 0.055 Uiso 1 1 calc R U . . .
H33B H 0.202852 1.064241 0.240429 0.055 Uiso 1 1 calc R U . . .
N1 N 0.1551(2) 0.74952(15) 0.35521(9) 0.0268(3) Uani 1 1 d . . . . .
O1 O 0.39719(18) 0.63728(13) 0.23031(9) 0.0325(3) Uani 1 1 d . . . . .
O2 O 0.32511(19) 0.88084(14) 0.23103(9) 0.0331(3) Uani 1 1 d . . . . .
Al1 Al 0.23560(7) 0.74979(5) 0.25899(3) 0.02442(14) Uani 1 1 d . . . . .
Si1 Si -0.03889(7) 0.80557(5) 0.32648(3) 0.02685(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.490(3) . ?
C1 C8 1.501(3) . ?
C1 Si1 1.922(2) . ?
C1 Al1 2.027(2) . ?
C2 C3 1.351(3) . ?
C2 C10 1.507(3) . ?
C3 C9 1.463(3) . ?
C3 C11 1.514(3) . ?
C4 C5 1.394(4) . ?
C4 C9 1.415(3) . ?
C4 C12 1.517(3) . ?
C5 C6 1.407(4) . ?
C5 C13 1.519(3) . ?
C6 C7 1.398(3) . ?
C6 C14 1.515(3) . ?
C7 C8 1.410(3) . ?
C7 C15 1.516(3) . ?
C8 C9 1.419(3) . ?
C16 Si1 1.881(2) . ?
C17 Si1 1.876(2) . ?
C18 N1 1.476(2) . ?
C18 C20 1.526(3) . ?
C18 C19 1.532(3) . ?
C18 C21 1.534(3) . ?
C22 O1 1.354(2) . ?
C22 C27 1.402(3) . ?
C22 C23 1.402(3) . ?
C23 C24 1.391(3) . ?
C23 C28 1.505(3) . ?
C24 C25 1.384(4) . ?
C25 C26 1.378(4) . ?
C26 C27 1.390(3) . ?
C27 C29 1.504(3) . ?
C30 O2 1.469(3) . ?
C30 C31 1.508(3) . ?
C31 C32 1.529(4) . ?
C32 C33 1.469(4) . ?
C33 O2 1.469(3) . ?
N1 Si1 1.7368(18) . ?
N1 Al1 1.8221(18) . ?
O1 Al1 1.7150(15) . ?
O2 Al1 1.8917(15) . ?
Al1 Si1 2.6097(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 102.49(17) . . ?
C2 C1 Si1 118.50(14) . . ?
C8 C1 Si1 116.58(14) . . ?
C2 C1 Al1 119.58(14) . . ?
C8 C1 Al1 117.45(14) . . ?
Si1 C1 Al1 82.67(8) . . ?
C3 C2 C1 111.73(19) . . ?
C3 C2 C10 124.2(2) . . ?
C1 C2 C10 124.00(19) . . ?
C2 C3 C9 109.07(18) . . ?
C2 C3 C11 123.8(2) . . ?
C9 C3 C11 127.0(2) . . ?
C5 C4 C9 118.8(2) . . ?
C5 C4 C12 120.1(2) . . ?
C9 C4 C12 121.1(2) . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 C13 119.8(2) . . ?
C6 C5 C13 119.7(3) . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 C14 119.1(2) . . ?
C5 C6 C14 119.6(2) . . ?
C6 C7 C8 119.0(2) . . ?
C6 C7 C15 118.5(2) . . ?
C8 C7 C15 122.34(18) . . ?
C7 C8 C9 119.59(19) . . ?
C7 C8 C1 131.11(18) . . ?
C9 C8 C1 109.18(18) . . ?
C4 C9 C8 120.7(2) . . ?
C4 C9 C3 131.7(2) . . ?
C8 C9 C3 107.51(18) . . ?
N1 C18 C20 109.04(19) . . ?
N1 C18 C19 109.92(18) . . ?
C20 C18 C19 108.6(2) . . ?
N1 C18 C21 110.58(19) . . ?
C20 C18 C21 108.5(2) . . ?
C19 C18 C21 110.1(2) . . ?
O1 C22 C27 118.30(18) . . ?
O1 C22 C23 120.80(18) . . ?
C27 C22 C23 120.86(18) . . ?
C24 C23 C22 118.30(19) . . ?
C24 C23 C28 120.27(19) . . ?
C22 C23 C28 121.38(18) . . ?
C25 C24 C23 121.4(2) . . ?
C26 C25 C24 119.3(2) . . ?
C25 C26 C27 121.5(2) . . ?
C26 C27 C22 118.5(2) . . ?
C26 C27 C29 121.7(2) . . ?
C22 C27 C29 119.7(2) . . ?
O2 C30 C31 105.1(2) . . ?
C30 C31 C32 103.2(2) . . ?
C33 C32 C31 102.7(2) . . ?
O2 C33 C32 104.9(2) . . ?
C18 N1 Si1 129.45(15) . . ?
C18 N1 Al1 136.13(15) . . ?
Si1 N1 Al1 94.29(8) . . ?
C22 O1 Al1 143.72(14) . . ?
C33 O2 C30 108.96(17) . . ?
C33 O2 Al1 126.24(14) . . ?
C30 O2 Al1 124.12(13) . . ?
O1 Al1 N1 128.06(8) . . ?
O1 Al1 O2 93.73(7) . . ?
N1 Al1 O2 107.35(7) . . ?
O1 Al1 C1 124.96(8) . . ?
N1 Al1 C1 88.36(8) . . ?
O2 Al1 C1 115.06(8) . . ?
O1 Al1 Si1 149.08(6) . . ?
N1 Al1 Si1 41.58(6) . . ?
O2 Al1 Si1 116.93(5) . . ?
C1 Al1 Si1 46.94(6) . . ?
N1 Si1 C17 118.71(10) . . ?
N1 Si1 C16 113.76(10) . . ?
C17 Si1 C16 103.13(11) . . ?
N1 Si1 C1 94.34(8) . . ?
C17 Si1 C1 113.02(10) . . ?
C16 Si1 C1 114.46(9) . . ?
N1 Si1 Al1 44.13(6) . . ?
C17 Si1 Al1 133.36(8) . . ?
C16 Si1 Al1 123.51(8) . . ?
C1 Si1 Al1 50.39(6) . . ?

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
C8 C1 C2 C3 1.2(2) . . . . ?
Si1 C1 C2 C3 -128.76(17) . . . . ?
Al1 C1 C2 C3 133.12(17) . . . . ?
C8 C1 C2 C10 -176.7(2) . . . . ?
Si1 C1 C2 C10 53.4(3) . . . . ?
Al1 C1 C2 C10 -44.8(3) . . . . ?
C1 C2 C3 C9 -0.1(3) . . . . ?
C10 C2 C3 C9 177.8(2) . . . . ?
C1 C2 C3 C11 -177.3(2) . . . . ?
C10 C2 C3 C11 0.6(4) . . . . ?
C9 C4 C5 C6 2.5(4) . . . . ?
C12 C4 C5 C6 -177.0(2) . . . . ?
C9 C4 C5 C13 -176.9(2) . . . . ?
C12 C4 C5 C13 3.6(4) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C13 C5 C6 C7 178.9(2) . . . . ?
C4 C5 C6 C14 -178.7(2) . . . . ?
C13 C5 C6 C14 0.7(4) . . . . ?
C5 C6 C7 C8 -0.3(4) . . . . ?
C14 C6 C7 C8 178.0(2) . . . . ?
C5 C6 C7 C15 -176.8(2) . . . . ?
C14 C6 C7 C15 1.5(4) . . . . ?
C6 C7 C8 C9 -1.1(3) . . . . ?
C15 C7 C8 C9 175.3(2) . . . . ?
C6 C7 C8 C1 -176.6(2) . . . . ?
C15 C7 C8 C1 -0.2(4) . . . . ?
C2 C1 C8 C7 174.0(2) . . . . ?
Si1 C1 C8 C7 -54.9(3) . . . . ?
Al1 C1 C8 C7 40.8(3) . . . . ?
C2 C1 C8 C9 -1.9(2) . . . . ?
Si1 C1 C8 C9 129.24(16) . . . . ?
Al1 C1 C8 C9 -135.07(16) . . . . ?
C5 C4 C9 C8 -3.9(3) . . . . ?
C12 C4 C9 C8 175.6(2) . . . . ?
C5 C4 C9 C3 173.2(2) . . . . ?
C12 C4 C9 C3 -7.4(4) . . . . ?
C7 C8 C9 C4 3.2(3) . . . . ?
C1 C8 C9 C4 179.6(2) . . . . ?
C7 C8 C9 C3 -174.51(19) . . . . ?
C1 C8 C9 C3 1.9(2) . . . . ?
C2 C3 C9 C4 -178.5(2) . . . . ?
C11 C3 C9 C4 -1.3(4) . . . . ?
C2 C3 C9 C8 -1.2(2) . . . . ?
C11 C3 C9 C8 176.0(2) . . . . ?
O1 C22 C23 C24 -178.52(19) . . . . ?
C27 C22 C23 C24 3.8(3) . . . . ?
O1 C22 C23 C28 4.0(3) . . . . ?
C27 C22 C23 C28 -173.7(2) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C28 C23 C24 C25 176.2(2) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C24 C25 C26 C27 1.6(4) . . . . ?
C25 C26 C27 C22 0.9(4) . . . . ?
C25 C26 C27 C29 -178.9(3) . . . . ?
O1 C22 C27 C26 178.7(2) . . . . ?
C23 C22 C27 C26 -3.6(3) . . . . ?
O1 C22 C27 C29 -1.6(3) . . . . ?
C23 C22 C27 C29 176.2(2) . . . . ?
O2 C30 C31 C32 25.7(3) . . . . ?
C30 C31 C32 C33 -38.2(3) . . . . ?
C31 C32 C33 O2 36.1(3) . . . . ?
C20 C18 N1 Si1 -168.04(15) . . . . ?
C19 C18 N1 Si1 73.0(3) . . . . ?
C21 C18 N1 Si1 -48.8(3) . . . . ?
C20 C18 N1 Al1 17.0(3) . . . . ?
C19 C18 N1 Al1 -102.0(3) . . . . ?
C21 C18 N1 Al1 136.3(2) . . . . ?
C27 C22 O1 Al1 -119.2(2) . . . . ?
C23 C22 O1 Al1 63.1(3) . . . . ?
C32 C33 O2 C30 -20.6(3) . . . . ?
C32 C33 O2 Al1 150.18(19) . . . . ?
C31 C30 O2 C33 -3.8(3) . . . . ?
C31 C30 O2 Al1 -174.89(19) . . . . ?
C22 O1 Al1 N1 96.5(2) . . . . ?
C22 O1 Al1 O2 -148.0(2) . . . . ?
C22 O1 Al1 C1 -23.7(3) . . . . ?
C22 O1 Al1 Si1 39.3(3) . . . . ?
C18 N1 Al1 O1 36.7(2) . . . . ?
Si1 N1 Al1 O1 -139.39(8) . . . . ?
C18 N1 Al1 O2 -72.6(2) . . . . ?
Si1 N1 Al1 O2 111.27(8) . . . . ?
C18 N1 Al1 C1 171.6(2) . . . . ?
Si1 N1 Al1 C1 -4.52(8) . . . . ?
C18 N1 Al1 Si1 176.1(2) . . . . ?
C33 O2 Al1 O1 -151.1(2) . . . . ?
C30 O2 Al1 O1 18.4(2) . . . . ?
C33 O2 Al1 N1 -19.2(2) . . . . ?
C30 O2 Al1 N1 150.3(2) . . . . ?
C33 O2 Al1 C1 77.3(2) . . . . ?
C30 O2 Al1 C1 -113.2(2) . . . . ?
C33 O2 Al1 Si1 24.7(2) . . . . ?
C30 O2 Al1 Si1 -165.8(2) . . . . ?
C18 N1 Si1 C17 -52.5(2) . . . . ?
Al1 N1 Si1 C17 124.03(10) . . . . ?
C18 N1 Si1 C16 69.13(19) . . . . ?
Al1 N1 Si1 C16 -114.36(10) . . . . ?
C18 N1 Si1 C1 -171.73(17) . . . . ?
Al1 N1 Si1 C1 4.78(8) . . . . ?
C18 N1 Si1 Al1 -176.5(2) . . . . ?

_refine_diff_density_max         0.958
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.056


####################################################################### 
# 
# 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_031ZRT19
_database_code_depnum_ccdc_archive 'CCDC 2014310'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT412_031ZRT19            
;
PROBLEM: Short Intra XH3 .. XHn     H12C     ..H13A     .       1.81 Ang.  
RESPONSE: H12C and H13A are H atoms on adjacent methyl groups on one of the indenyl
ligands. The steric crowding in the ligand makes these interactions common.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H41 Al Cl N O Si'
_chemical_formula_sum            'C25 H41 Al Cl N O Si'
_chemical_formula_weight         462.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0882(2)
_cell_length_b                   14.3825(2)
_cell_length_c                   14.3203(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.3400(10)
_cell_angle_gamma                90
_cell_volume                     2611.68(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18959
_cell_measurement_theta_min      4.0930
_cell_measurement_theta_max      77.1250

_exptl_crystal_description       shard
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    2.172
_shelx_estimated_absorpt_T_min   0.441
_shelx_estimated_absorpt_T_max   0.798
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            35617
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.099
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5339
_reflns_number_gt                4795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    
;
SUPERFLIP
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
ORTEP 3 for Windows
Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0782P)²+1.2346P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5339
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.49294(13) 0.31204(13) 0.17198(12) 0.0281(4) Uani 1 1 d . . . . .
C2 C 0.54797(14) 0.27450(13) 0.10074(13) 0.0293(4) Uani 1 1 d . . . . .
C3 C 0.65225(14) 0.29592(13) 0.12454(13) 0.0294(4) Uani 1 1 d . . . . .
C4 C 0.77000(13) 0.38942(13) 0.26795(13) 0.0293(4) Uani 1 1 d . . . . .
C5 C 0.76817(14) 0.44220(13) 0.34964(13) 0.0304(4) Uani 1 1 d . . . . .
C6 C 0.67325(15) 0.45381(13) 0.37803(13) 0.0299(4) Uani 1 1 d . . . . .
C7 C 0.57904(13) 0.41342(13) 0.32549(12) 0.0271(4) Uani 1 1 d . . . . .
C8 C 0.57989(13) 0.35996(12) 0.24303(12) 0.0259(3) Uani 1 1 d . . . . .
C9 C 0.67551(13) 0.34979(12) 0.21421(12) 0.0265(3) Uani 1 1 d . . . . .
C10 C 0.49504(17) 0.22104(15) 0.01203(14) 0.0384(4) Uani 1 1 d . . . . .
H10A H 0.509941 0.250821 -0.044720 0.058 Uiso 1 1 calc R U . . .
H10B H 0.418712 0.220227 0.005472 0.058 Uiso 1 1 calc R U . . .
H10C H 0.521867 0.157146 0.017357 0.058 Uiso 1 1 calc R U . . .
C11 C 0.72728(17) 0.26844(16) 0.06451(16) 0.0422(5) Uani 1 1 d . . . . .
H11A H 0.688664 0.234504 0.007271 0.063 Uiso 1 1 calc R U . . .
H11B H 0.782884 0.228572 0.102711 0.063 Uiso 1 1 calc R U . . .
H11C H 0.759015 0.324394 0.044581 0.063 Uiso 1 1 calc R U . . .
C12 C 0.87234(16) 0.37680(17) 0.23777(19) 0.0466(5) Uani 1 1 d . . . . .
H12A H 0.877687 0.424495 0.190340 0.070 Uiso 1 1 calc R U . . .
H12B H 0.873448 0.315041 0.209130 0.070 Uiso 1 1 calc R U . . .
H12C H 0.932022 0.382710 0.294359 0.070 Uiso 1 1 calc R U . . .
C13 C 0.86570(16) 0.49378(16) 0.40406(15) 0.0407(5) Uani 1 1 d . . . . .
H13A H 0.927460 0.470343 0.384298 0.061 Uiso 1 1 calc R U . . .
H13B H 0.875490 0.484006 0.473443 0.061 Uiso 1 1 calc R U . . .
H13C H 0.857245 0.560352 0.389637 0.061 Uiso 1 1 calc R U . . .
C14 C 0.66906(17) 0.51416(16) 0.46358(14) 0.0393(4) Uani 1 1 d . . . . .
H14A H 0.739826 0.537773 0.493541 0.059 Uiso 1 1 calc R U . . .
H14B H 0.621154 0.566531 0.441936 0.059 Uiso 1 1 calc R U . . .
H14C H 0.643493 0.477242 0.510675 0.059 Uiso 1 1 calc R U . . .
C15 C 0.47898(15) 0.43304(15) 0.35682(14) 0.0361(4) Uani 1 1 d . . . . .
H15A H 0.486401 0.409723 0.422468 0.054 Uiso 1 1 calc R U . . .
H15B H 0.419465 0.401882 0.312904 0.054 Uiso 1 1 calc R U . . .
H15C H 0.466227 0.500228 0.355395 0.054 Uiso 1 1 calc R U . . .
C16 C 0.37233(19) 0.11756(15) 0.1548(2) 0.0497(5) Uani 1 1 d . . . . .
H16A H 0.324522 0.080577 0.182871 0.074 Uiso 1 1 calc R U . . .
H16B H 0.440285 0.085540 0.164846 0.074 Uiso 1 1 calc R U . . .
H16C H 0.341554 0.125441 0.085578 0.074 Uiso 1 1 calc R U . . .
C17 C 0.43254(18) 0.20431(19) 0.34525(17) 0.0505(6) Uani 1 1 d . . . . .
H17A H 0.450277 0.261287 0.383355 0.076 Uiso 1 1 calc R U . . .
H17B H 0.494166 0.163222 0.357542 0.076 Uiso 1 1 calc R U . . .
H17C H 0.374111 0.172603 0.363514 0.076 Uiso 1 1 calc R U . . .
C18 C 0.17942(14) 0.30724(16) 0.18524(14) 0.0372(4) Uani 1 1 d . . . . .
C19 C 0.12155(19) 0.2208(2) 0.1363(2) 0.0615(7) Uani 1 1 d . . . . .
H19A H 0.122588 0.220343 0.068131 0.092 Uiso 1 1 calc R U . . .
H19B H 0.048356 0.221843 0.141692 0.092 Uiso 1 1 calc R U . . .
H19C H 0.156707 0.164812 0.167862 0.092 Uiso 1 1 calc R U . . .
C20 C 0.12041(17) 0.39388(19) 0.13930(18) 0.0506(6) Uani 1 1 d . . . . .
H20A H 0.048072 0.392377 0.146974 0.076 Uiso 1 1 calc R U . . .
H20B H 0.156381 0.449491 0.170874 0.076 Uiso 1 1 calc R U . . .
H20C H 0.118885 0.395391 0.070549 0.076 Uiso 1 1 calc R U . . .
C21 C 0.1809(2) 0.3065(3) 0.29257(18) 0.0664(8) Uani 1 1 d . . . . .
H21A H 0.108336 0.304488 0.299723 0.100 Uiso 1 1 calc R U . . .
H21B H 0.219390 0.251651 0.323317 0.100 Uiso 1 1 calc R U . . .
H21C H 0.215770 0.362871 0.323319 0.100 Uiso 1 1 calc R U . . .
C22 C 0.38280(16) 0.43072(14) -0.07645(14) 0.0361(4) Uani 1 1 d . . . . .
H22A H 0.459438 0.419326 -0.052556 0.043 Uiso 1 1 calc R U . . .
H22B H 0.369687 0.498543 -0.077324 0.043 Uiso 1 1 calc R U . . .
C23 C 0.34131(19) 0.38921(15) -0.17512(14) 0.0420(5) Uani 1 1 d . . . . .
H23A H 0.379061 0.331111 -0.182615 0.050 Uiso 1 1 calc R U . . .
H23B H 0.347544 0.433536 -0.226306 0.050 Uiso 1 1 calc R U . . .
C24 C 0.22623(18) 0.37009(15) -0.17741(14) 0.0406(5) Uani 1 1 d . . . . .
H24A H 0.183996 0.427970 -0.188006 0.049 Uiso 1 1 calc R U . . .
H24B H 0.194829 0.324595 -0.228315 0.049 Uiso 1 1 calc R U . . .
C25 C 0.23368(15) 0.33067(15) -0.07812(13) 0.0357(4) Uani 1 1 d . . . . .
H25A H 0.167652 0.341652 -0.057867 0.043 Uiso 1 1 calc R U . . .
H25B H 0.248148 0.263051 -0.076481 0.043 Uiso 1 1 calc R U . . .
N1 N 0.28773(11) 0.31025(11) 0.17330(10) 0.0281(3) Uani 1 1 d . . . . .
O1 O 0.32270(10) 0.38193(9) -0.01577(9) 0.0297(3) Uani 1 1 d . . . . .
Al1 Al 0.36230(4) 0.38938(4) 0.11803(4) 0.02616(14) Uani 1 1 d . . . . .
Si1 Si 0.39268(4) 0.23446(4) 0.21441(4) 0.02983(14) Uani 1 1 d . . . . .
Cl1 Cl 0.36417(4) 0.53724(3) 0.13349(4) 0.04177(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.488(2) . ?
C1 C8 1.494(2) . ?
C1 Si1 1.9316(18) . ?
C1 Al1 2.0257(18) . ?
C2 C3 1.358(3) . ?
C2 C10 1.500(3) . ?
C3 C9 1.466(2) . ?
C3 C11 1.509(2) . ?
C4 C5 1.400(3) . ?
C4 C9 1.405(2) . ?
C4 C12 1.517(2) . ?
C5 C6 1.409(3) . ?
C5 C13 1.515(3) . ?
C6 C7 1.402(3) . ?
C6 C14 1.514(3) . ?
C7 C8 1.412(2) . ?
C7 C15 1.512(2) . ?
C8 C9 1.419(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 Si1 1.875(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si1 1.867(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N1 1.470(2) . ?
C18 C20 1.527(3) . ?
C18 C21 1.532(3) . ?
C18 C19 1.532(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O1 1.485(2) . ?
C22 C23 1.506(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.523(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.511(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O1 1.477(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
N1 Si1 1.7381(15) . ?
N1 Al1 1.8047(15) . ?
O1 Al1 1.8600(13) . ?
Al1 Cl1 2.1375(7) . ?
Al1 Si1 2.5992(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
C2 C1 C8 102.59(14) . . ?
C2 C1 Si1 119.20(13) . . ?
C8 C1 Si1 120.96(12) . . ?
C2 C1 Al1 116.35(12) . . ?
C8 C1 Al1 115.79(12) . . ?
Si1 C1 Al1 82.08(7) . . ?
C3 C2 C1 111.88(16) . . ?
C3 C2 C10 123.62(16) . . ?
C1 C2 C10 124.49(16) . . ?
C2 C3 C9 108.52(15) . . ?
C2 C3 C11 123.58(18) . . ?
C9 C3 C11 127.89(17) . . ?
C5 C4 C9 118.87(15) . . ?
C5 C4 C12 120.14(17) . . ?
C9 C4 C12 120.99(17) . . ?
C4 C5 C6 120.27(16) . . ?
C4 C5 C13 120.59(17) . . ?
C6 C5 C13 118.97(18) . . ?
C7 C6 C5 121.14(17) . . ?
C7 C6 C14 117.95(17) . . ?
C5 C6 C14 120.84(17) . . ?
C6 C7 C8 119.12(15) . . ?
C6 C7 C15 118.35(16) . . ?
C8 C7 C15 122.46(16) . . ?
C7 C8 C9 119.32(16) . . ?
C7 C8 C1 131.19(15) . . ?
C9 C8 C1 109.40(15) . . ?
C4 C9 C8 121.24(16) . . ?
C4 C9 C3 131.14(16) . . ?
C8 C9 C3 107.61(15) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C20 108.99(16) . . ?
N1 C18 C21 110.13(17) . . ?
C20 C18 C21 108.5(2) . . ?
N1 C18 C19 110.63(18) . . ?
C20 C18 C19 109.0(2) . . ?
C21 C18 C19 109.6(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 103.98(15) . . ?
O1 C22 H22A 111.0 . . ?
C23 C22 H22A 111.0 . . ?
O1 C22 H22B 111.0 . . ?
C23 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C22 C23 C24 102.51(16) . . ?
C22 C23 H23A 111.3 . . ?
C24 C23 H23A 111.3 . . ?
C22 C23 H23B 111.3 . . ?
C24 C23 H23B 111.3 . . ?
H23A C23 H23B 109.2 . . ?
C25 C24 C23 102.38(16) . . ?
C25 C24 H24A 111.3 . . ?
C23 C24 H24A 111.3 . . ?
C25 C24 H24B 111.3 . . ?
C23 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
O1 C25 C24 103.82(15) . . ?
O1 C25 H25A 111.0 . . ?
C24 C25 H25A 111.0 . . ?
O1 C25 H25B 111.0 . . ?
C24 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
C18 N1 Si1 130.25(13) . . ?
C18 N1 Al1 135.36(13) . . ?
Si1 N1 Al1 94.37(7) . . ?
C25 O1 C22 109.56(13) . . ?
C25 O1 Al1 128.91(11) . . ?
C22 O1 Al1 121.52(11) . . ?
N1 Al1 O1 111.87(7) . . ?
N1 Al1 C1 89.06(7) . . ?
O1 Al1 C1 110.78(7) . . ?
N1 Al1 Cl1 125.14(6) . . ?
O1 Al1 Cl1 99.04(5) . . ?
C1 Al1 Cl1 121.33(6) . . ?
N1 Al1 Si1 41.82(5) . . ?
O1 Al1 Si1 117.68(5) . . ?
C1 Al1 Si1 47.40(5) . . ?
Cl1 Al1 Si1 143.28(3) . . ?
N1 Si1 C17 119.11(10) . . ?
N1 Si1 C16 113.39(10) . . ?
C17 Si1 C16 102.79(13) . . ?
N1 Si1 C1 94.17(7) . . ?
C17 Si1 C1 114.02(9) . . ?
C16 Si1 C1 113.94(9) . . ?
N1 Si1 Al1 43.81(5) . . ?
C17 Si1 Al1 134.42(9) . . ?
C16 Si1 Al1 122.78(9) . . ?
C1 Si1 Al1 50.53(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 0.1(2) . . . . ?
Si1 C1 C2 C3 -136.68(14) . . . . ?
Al1 C1 C2 C3 127.55(15) . . . . ?
C8 C1 C2 C10 -178.72(17) . . . . ?
Si1 C1 C2 C10 44.5(2) . . . . ?
Al1 C1 C2 C10 -51.3(2) . . . . ?
C1 C2 C3 C9 0.0(2) . . . . ?
C10 C2 C3 C9 178.88(17) . . . . ?
C1 C2 C3 C11 -178.85(17) . . . . ?
C10 C2 C3 C11 0.0(3) . . . . ?
C9 C4 C5 C6 1.1(3) . . . . ?
C12 C4 C5 C6 -179.80(18) . . . . ?
C9 C4 C5 C13 -174.08(17) . . . . ?
C12 C4 C5 C13 5.1(3) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C13 C5 C6 C7 175.01(17) . . . . ?
C4 C5 C6 C14 -177.27(17) . . . . ?
C13 C5 C6 C14 -2.1(3) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C14 C6 C7 C8 177.42(17) . . . . ?
C5 C6 C7 C15 -176.70(17) . . . . ?
C14 C6 C7 C15 0.5(3) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C15 C7 C8 C9 175.66(17) . . . . ?
C6 C7 C8 C1 -177.59(18) . . . . ?
C15 C7 C8 C1 -0.8(3) . . . . ?
C2 C1 C8 C7 176.48(18) . . . . ?
Si1 C1 C8 C7 -47.7(3) . . . . ?
Al1 C1 C8 C7 48.7(2) . . . . ?
C2 C1 C8 C9 -0.21(19) . . . . ?
Si1 C1 C8 C9 135.59(13) . . . . ?
Al1 C1 C8 C9 -128.02(13) . . . . ?
C5 C4 C9 C8 -2.0(3) . . . . ?
C12 C4 C9 C8 178.86(18) . . . . ?
C5 C4 C9 C3 176.70(18) . . . . ?
C12 C4 C9 C3 -2.4(3) . . . . ?
C7 C8 C9 C4 2.1(3) . . . . ?
C1 C8 C9 C4 179.21(16) . . . . ?
C7 C8 C9 C3 -176.90(15) . . . . ?
C1 C8 C9 C3 0.2(2) . . . . ?
C2 C3 C9 C4 -179.01(18) . . . . ?
C11 C3 C9 C4 -0.2(3) . . . . ?
C2 C3 C9 C8 -0.2(2) . . . . ?
C11 C3 C9 C8 178.65(18) . . . . ?
O1 C22 C23 C24 33.6(2) . . . . ?
C22 C23 C24 C25 -42.4(2) . . . . ?
C23 C24 C25 O1 34.5(2) . . . . ?
C20 C18 N1 Si1 176.99(16) . . . . ?
C21 C18 N1 Si1 58.1(3) . . . . ?
C19 C18 N1 Si1 -63.2(2) . . . . ?
C20 C18 N1 Al1 -0.7(3) . . . . ?
C21 C18 N1 Al1 -119.6(2) . . . . ?
C19 C18 N1 Al1 119.2(2) . . . . ?
C24 C25 O1 C22 -14.0(2) . . . . ?
C24 C25 O1 Al1 166.32(13) . . . . ?
C23 C22 O1 C25 -12.4(2) . . . . ?
C23 C22 O1 Al1 167.26(13) . . . . ?
C18 N1 Al1 O1 -74.20(19) . . . . ?
Si1 N1 Al1 O1 107.59(7) . . . . ?
C18 N1 Al1 C1 173.73(19) . . . . ?
Si1 N1 Al1 C1 -4.48(8) . . . . ?
C18 N1 Al1 Cl1 45.1(2) . . . . ?
Si1 N1 Al1 Cl1 -133.10(5) . . . . ?
C18 N1 Al1 Si1 178.2(2) . . . . ?
C25 O1 Al1 N1 8.17(17) . . . . ?
C22 O1 Al1 N1 -171.47(13) . . . . ?
C25 O1 Al1 C1 105.83(16) . . . . ?
C22 O1 Al1 C1 -73.81(15) . . . . ?
C25 O1 Al1 Cl1 -125.61(15) . . . . ?
C22 O1 Al1 Cl1 54.75(14) . . . . ?
C25 O1 Al1 Si1 54.04(16) . . . . ?
C22 O1 Al1 Si1 -125.60(13) . . . . ?
C18 N1 Si1 C17 -53.1(2) . . . . ?
Al1 N1 Si1 C17 125.22(10) . . . . ?
C18 N1 Si1 C16 68.01(19) . . . . ?
Al1 N1 Si1 C16 -113.65(10) . . . . ?
C18 N1 Si1 C1 -173.64(17) . . . . ?
Al1 N1 Si1 C1 4.71(8) . . . . ?
C18 N1 Si1 Al1 -178.3(2) . . . . ?

_refine_diff_density_max         0.819
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_037ZRT19
_database_code_depnum_ccdc_archive 'CCDC 2014312'
loop_
_audit_author_name
_audit_author_address
'Zoe Turner'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H62 Al N O2 Si'
_chemical_formula_weight         631.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9848(9)
_cell_length_b                   15.2025(3)
_cell_length_c                   17.3160(4)
_cell_angle_alpha                89.817(2)
_cell_angle_beta                 84.546(3)
_cell_angle_gamma                78.504(3)
_cell_volume                     3847.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7800
_cell_measurement_theta_min      3.7520
_cell_measurement_theta_max      75.0450

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    0.989
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.970

_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150.00(16)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            30411
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.772
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15496
_reflns_number_gt                11671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    
;
SUPERFLIP
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
ORTEP 3 for Windows
Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+4.3465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15496
_refine_ls_number_parameters     1135
_refine_ls_number_restraints     1525
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.1778
_refine_ls_wR_factor_gt          0.1645
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3573(3) 0.8306(2) 0.4268(2) 0.0351(9) Uani 0.691(4) 1 d D U P A .
C2 C 0.4547(4) 0.7864(3) 0.4232(3) 0.0406(11) Uani 0.691(4) 1 d D U P A .
C3 C 0.5039(3) 0.8102(3) 0.3596(3) 0.0398(8) Uani 0.691(4) 1 d D U P . .
C4 C 0.45607(18) 0.9169(3) 0.24637(17) 0.0543(16) Uani 0.691(4) 1 d DG U P . .
C5 C 0.3855(2) 0.9804(2) 0.22049(16) 0.0572(13) Uani 0.691(4) 1 d DG U P A .
C6 C 0.2998(2) 0.99756(19) 0.26237(18) 0.0494(11) Uani 0.691(4) 1 d DG U P A .
C7 C 0.28476(17) 0.9512(2) 0.33012(17) 0.0442(12) Uani 0.691(4) 1 d DG U P A .
C8 C 0.3553(2) 0.8877(2) 0.35600(15) 0.0360(11) Uani 0.691(4) 1 d DG U P A .
C9 C 0.44098(18) 0.8705(2) 0.31413(17) 0.0416(10) Uani 0.691(4) 1 d DG U P A .
C10 C 0.4966(4) 0.7228(3) 0.4842(3) 0.0531(12) Uani 0.691(4) 1 d D . P . .
H10A H 0.524705 0.664523 0.459765 0.080 Uiso 0.691(4) 1 calc R U P A .
H10B H 0.448769 0.714895 0.524717 0.080 Uiso 0.691(4) 1 calc R U P . .
H10C H 0.543416 0.748110 0.507219 0.080 Uiso 0.691(4) 1 calc R U P . .
C11 C 0.6073(4) 0.7786(4) 0.3421(4) 0.0632(15) Uani 0.691(4) 1 d D . P A .
H11A H 0.619861 0.734700 0.299188 0.095 Uiso 0.691(4) 1 calc R U P . .
H11B H 0.633176 0.750704 0.388313 0.095 Uiso 0.691(4) 1 calc R U P . .
H11C H 0.635205 0.830140 0.327708 0.095 Uiso 0.691(4) 1 calc R U P . .
C12 C 0.5475(5) 0.8919(5) 0.1945(4) 0.080(2) Uani 0.691(4) 1 d D . P A .
H12A H 0.597237 0.869979 0.226925 0.120 Uiso 0.691(4) 1 calc R U P . .
H12B H 0.543641 0.844757 0.157171 0.120 Uiso 0.691(4) 1 calc R U P . .
H12C H 0.559707 0.944991 0.166475 0.120 Uiso 0.691(4) 1 calc R U P . .
C13 C 0.4021(6) 1.0304(6) 0.1453(4) 0.088(3) Uani 0.691(4) 1 d D . P . .
H13A H 0.351806 1.082080 0.141862 0.132 Uiso 0.691(4) 1 calc R U P A .
H13B H 0.459914 1.051274 0.145040 0.132 Uiso 0.691(4) 1 calc R U P . .
H13C H 0.405155 0.989899 0.100764 0.132 Uiso 0.691(4) 1 calc R U P . .
C14 C 0.2260(5) 1.0751(6) 0.2403(5) 0.069(2) Uani 0.691(4) 1 d D . P . .
H14A H 0.247135 1.101089 0.191775 0.103 Uiso 0.691(4) 1 calc R U P A .
H14B H 0.170109 1.052999 0.233399 0.103 Uiso 0.691(4) 1 calc R U P . .
H14C H 0.213265 1.121077 0.281607 0.103 Uiso 0.691(4) 1 calc R U P . .
C15 C 0.1882(4) 0.9705(4) 0.3742(3) 0.0495(14) Uani 0.691(4) 1 d D . P . .
H15A H 0.186736 0.930128 0.418325 0.074 Uiso 0.691(4) 1 calc R U P A .
H15B H 0.173375 1.032902 0.393007 0.074 Uiso 0.691(4) 1 calc R U P . .
H15C H 0.143352 0.960644 0.339182 0.074 Uiso 0.691(4) 1 calc R U P . .
C1C C 0.2977(6) 0.8729(5) 0.4120(5) 0.035(2) Uani 0.309(4) 1 d D U P A 2
C2C C 0.2323(8) 0.9460(7) 0.3785(6) 0.039(2) Uani 0.309(4) 1 d D U P A 2
C3C C 0.2704(7) 0.9774(7) 0.3118(7) 0.0398(8) Uani 0.309(4) 1 d D U P A 2
C4C C 0.4278(5) 0.9286(5) 0.2328(3) 0.042(3) Uani 0.309(4) 1 d DG U P A 2
C5C C 0.5143(4) 0.8744(5) 0.2331(3) 0.060(3) Uani 0.309(4) 1 d DG U P A 2
C6C C 0.5343(4) 0.8174(5) 0.2948(4) 0.055(3) Uani 0.309(4) 1 d DG U P A 2
C7C C 0.4680(4) 0.8146(5) 0.3561(3) 0.044(3) Uani 0.309(4) 1 d DG U P A 2
C8C C 0.3816(4) 0.8688(5) 0.3557(3) 0.041(3) Uani 0.309(4) 1 d DG U P A 2
C9C C 0.3615(4) 0.9258(4) 0.2940(4) 0.043(2) Uani 0.309(4) 1 d DG U P A 2
C10C C 0.1357(7) 0.9826(7) 0.4152(6) 0.047(2) Uani 0.309(4) 1 d D . P A 2
H10D H 0.123894 0.949345 0.462405 0.071 Uiso 0.309(4) 1 calc R U P A 2
H10E H 0.129257 1.046315 0.428300 0.071 Uiso 0.309(4) 1 calc R U P A 2
H10F H 0.091586 0.975585 0.378430 0.071 Uiso 0.309(4) 1 calc R U P A 2
C11C C 0.2237(12) 1.0558(10) 0.2661(9) 0.063(5) Uani 0.309(4) 1 d D . P A 2
H11D H 0.167887 1.086975 0.296552 0.095 Uiso 0.309(4) 1 calc R U P A 2
H11E H 0.207762 1.033618 0.217196 0.095 Uiso 0.309(4) 1 calc R U P A 2
H11F H 0.265169 1.097598 0.255073 0.095 Uiso 0.309(4) 1 calc R U P A 2
C12C C 0.4066(9) 0.9922(9) 0.1651(7) 0.062(4) Uani 0.309(4) 1 d D . P A 2
H12D H 0.342123 0.998155 0.155999 0.093 Uiso 0.309(4) 1 calc R U P A 2
H12E H 0.418590 1.051246 0.177880 0.093 Uiso 0.309(4) 1 calc R U P A 2
H12F H 0.445446 0.967807 0.118308 0.093 Uiso 0.309(4) 1 calc R U P A 2
C13C C 0.5829(9) 0.8738(12) 0.1621(7) 0.078(5) Uani 0.309(4) 1 d D . P A 2
H13D H 0.634422 0.823205 0.165025 0.117 Uiso 0.309(4) 1 calc R U P A 2
H13E H 0.553077 0.867683 0.115023 0.117 Uiso 0.309(4) 1 calc R U P A 2
H13F H 0.605382 0.930137 0.160714 0.117 Uiso 0.309(4) 1 calc R U P A 2
C14C C 0.6302(6) 0.7602(9) 0.2985(8) 0.062(4) Uani 0.309(4) 1 d D . P A 2
H14D H 0.665262 0.759383 0.247637 0.093 Uiso 0.309(4) 1 calc R U P A 2
H14E H 0.661437 0.785823 0.337444 0.093 Uiso 0.309(4) 1 calc R U P A 2
H14F H 0.625300 0.698788 0.312688 0.093 Uiso 0.309(4) 1 calc R U P A 2
C15C C 0.4941(9) 0.7575(9) 0.4270(6) 0.054(3) Uani 0.309(4) 1 d D . P A 2
H15D H 0.439492 0.739598 0.452709 0.081 Uiso 0.309(4) 1 calc R U P A 2
H15E H 0.539655 0.703711 0.410070 0.081 Uiso 0.309(4) 1 calc R U P A 2
H15F H 0.519798 0.792614 0.463324 0.081 Uiso 0.309(4) 1 calc R U P A 2
C16 C 0.3339(4) 0.6344(3) 0.4335(3) 0.0952(17) Uani 1 1 d . . . . .
H16A H 0.362928 0.619937 0.481560 0.143 Uiso 1 1 calc R U . . .
H16B H 0.381038 0.627565 0.389433 0.143 Uiso 1 1 calc R U . . .
H16C H 0.292187 0.593526 0.426420 0.143 Uiso 1 1 calc R U . . .
C17 C 0.1857(4) 0.7531(3) 0.3648(2) 0.098(2) Uani 1 1 d . . . . .
H17A H 0.141773 0.715509 0.382229 0.147 Uiso 1 1 calc R U . . .
H17B H 0.219261 0.728963 0.315562 0.147 Uiso 1 1 calc R U . . .
H17C H 0.152802 0.814546 0.357366 0.147 Uiso 1 1 calc R U . . .
C18 C 0.1458(2) 0.76902(19) 0.57908(18) 0.0429(7) Uani 1 1 d . . . . .
C19 C 0.1479(3) 0.6680(2) 0.5694(2) 0.0531(8) Uani 1 1 d . . . . .
H19A H 0.137847 0.654971 0.515908 0.080 Uiso 1 1 calc R U . . .
H19B H 0.099589 0.650933 0.605065 0.080 Uiso 1 1 calc R U . . .
H19C H 0.207545 0.633708 0.581200 0.080 Uiso 1 1 calc R U . . .
C20 C 0.1541(3) 0.7884(2) 0.66369(18) 0.0570(9) Uani 1 1 d . . . . .
H20A H 0.209930 0.750519 0.679809 0.086 Uiso 1 1 calc R U . . .
H20B H 0.100806 0.775506 0.695612 0.086 Uiso 1 1 calc R U . . .
H20C H 0.157021 0.851752 0.670295 0.086 Uiso 1 1 calc R U . . .
C21 C 0.0550(3) 0.8220(2) 0.5550(3) 0.0661(10) Uani 1 1 d . . . . .
H21A H 0.054046 0.886412 0.559265 0.099 Uiso 1 1 calc R U . . .
H21B H 0.004324 0.807009 0.589135 0.099 Uiso 1 1 calc R U . . .
H21C H 0.048549 0.806348 0.501248 0.099 Uiso 1 1 calc R U . . .
C22 C 0.2323(2) 1.07938(18) 0.54808(18) 0.0427(7) Uani 1 1 d . . . . .
C23 C 0.1771(2) 1.14218(18) 0.60042(19) 0.0439(7) Uani 1 1 d . . . . .
C24 C 0.1641(3) 1.2323(2) 0.5793(2) 0.0567(9) Uani 1 1 d . . . . .
H24 H 0.126157 1.275270 0.614099 0.068 Uiso 1 1 calc R U . . .
C25 C 0.2024(3) 1.2632(2) 0.5118(2) 0.0662(11) Uani 1 1 d D . . . .
C26 C 0.2601(3) 1.1997(3) 0.4632(2) 0.0678(12) Uani 1 1 d . . . . .
H26 H 0.289789 1.218280 0.416854 0.081 Uiso 1 1 calc R U . . .
C27 C 0.2753(3) 1.1087(2) 0.4816(2) 0.0537(8) Uani 1 1 d . . . . .
H27 H 0.315776 1.066321 0.447947 0.064 Uiso 1 1 calc R U . . .
C28 C 0.1322(3) 1.1146(2) 0.6772(2) 0.0542(8) Uani 1 1 d . . . . .
C29 C 0.2044(3) 1.0620(2) 0.7255(2) 0.0638(10) Uani 1 1 d . . . . .
H29A H 0.238431 1.008993 0.695966 0.096 Uiso 1 1 calc R U . . .
H29B H 0.174399 1.042989 0.773705 0.096 Uiso 1 1 calc R U . . .
H29C H 0.246762 1.100229 0.737969 0.096 Uiso 1 1 calc R U . . .
C30 C 0.0623(3) 1.0572(2) 0.6602(3) 0.0681(11) Uani 1 1 d . . . . .
H30A H 0.092708 1.006057 0.626677 0.102 Uiso 1 1 calc R U . . .
H30B H 0.012923 1.093791 0.633980 0.102 Uiso 1 1 calc R U . . .
H30C H 0.036788 1.035297 0.709016 0.102 Uiso 1 1 calc R U . . .
C31 C 0.0806(3) 1.1961(3) 0.7272(3) 0.0779(13) Uani 1 1 d . . . . .
H31A H 0.054689 1.175097 0.776309 0.117 Uiso 1 1 calc R U . . .
H31B H 0.031204 1.229922 0.699317 0.117 Uiso 1 1 calc R U . . .
H31C H 0.123112 1.234892 0.737740 0.117 Uiso 1 1 calc R U . . .
C32 C 0.1831(3) 1.3629(3) 0.4918(3) 0.0946(18) Uani 1 1 d D . . . .
C33 C 0.2604(6) 1.4044(5) 0.5096(6) 0.080(3) Uani 0.590(9) 1 d D . P B 1
H33A H 0.277339 1.386986 0.561652 0.119 Uiso 0.590(9) 1 calc R U P B 1
H33B H 0.312951 1.383662 0.471397 0.119 Uiso 0.590(9) 1 calc R U P B 1
H33C H 0.242167 1.469862 0.507650 0.119 Uiso 0.590(9) 1 calc R U P B 1
C34 C 0.0992(6) 1.4183(4) 0.5543(5) 0.089(3) Uani 0.590(9) 1 d D . P B 1
H34A H 0.117075 1.410116 0.607206 0.133 Uiso 0.590(9) 1 calc R U P B 1
H34B H 0.087802 1.482369 0.542172 0.133 Uiso 0.590(9) 1 calc R U P B 1
H34C H 0.043350 1.394995 0.550111 0.133 Uiso 0.590(9) 1 calc R U P B 1
C35 C 0.1476(8) 1.3808(6) 0.4164(5) 0.101(4) Uani 0.590(9) 1 d D . P B 1
H35A H 0.096943 1.349579 0.412278 0.151 Uiso 0.590(9) 1 calc R U P B 1
H35B H 0.125563 1.445557 0.411329 0.151 Uiso 0.590(9) 1 calc R U P B 1
H35C H 0.196347 1.359357 0.375076 0.151 Uiso 0.590(9) 1 calc R U P B 1
C33D C 0.0913(7) 1.3853(9) 0.4638(11) 0.140(10) Uani 0.410(9) 1 d D . P B 2
H33D H 0.084953 1.339442 0.426250 0.210 Uiso 0.410(9) 1 calc R U P B 2
H33E H 0.044546 1.387485 0.507782 0.210 Uiso 0.410(9) 1 calc R U P B 2
H33F H 0.083417 1.443986 0.438888 0.210 Uiso 0.410(9) 1 calc R U P B 2
C34D C 0.2511(9) 1.3716(7) 0.4098(7) 0.114(6) Uani 0.410(9) 1 d D . P B 2
H34D H 0.233996 1.336965 0.367926 0.170 Uiso 0.410(9) 1 calc R U P B 2
H34E H 0.243811 1.434782 0.395210 0.170 Uiso 0.410(9) 1 calc R U P B 2
H34F H 0.315065 1.348053 0.418651 0.170 Uiso 0.410(9) 1 calc R U P B 2
C35D C 0.2153(13) 1.4160(8) 0.5474(8) 0.133(9) Uani 0.410(9) 1 d D . P B 2
H35D H 0.277949 1.387911 0.556896 0.200 Uiso 0.410(9) 1 calc R U P B 2
H35E H 0.214367 1.476446 0.527212 0.200 Uiso 0.410(9) 1 calc R U P B 2
H35F H 0.175495 1.419944 0.596106 0.200 Uiso 0.410(9) 1 calc R U P B 2
C36 C 0.4500(13) 0.9247(15) 0.5911(9) 0.063(6) Uani 0.505(17) 1 d D U P C 1
H36A H 0.419735 0.987138 0.605740 0.075 Uiso 0.505(17) 1 calc R U P C 1
H36B H 0.480311 0.924098 0.537639 0.075 Uiso 0.505(17) 1 calc R U P C 1
C37 C 0.5182(8) 0.8878(9) 0.6467(6) 0.065(3) Uani 0.505(17) 1 d D U P C 1
H37A H 0.554780 0.932133 0.659953 0.078 Uiso 0.505(17) 1 calc R U P C 1
H37B H 0.559519 0.831803 0.626615 0.078 Uiso 0.505(17) 1 calc R U P C 1
C38 C 0.4531(7) 0.8708(9) 0.7141(5) 0.066(3) Uani 0.505(17) 1 d D U P C 1
H38A H 0.421096 0.927772 0.740172 0.079 Uiso 0.505(17) 1 calc R U P C 1
H38B H 0.485707 0.831422 0.752435 0.079 Uiso 0.505(17) 1 calc R U P C 1
C39 C 0.3866(8) 0.8248(9) 0.6767(6) 0.046(2) Uani 0.505(17) 1 d D U P C 1
H39A H 0.325546 0.837535 0.706468 0.055 Uiso 0.505(17) 1 calc R U P C 1
H39B H 0.409177 0.758998 0.673368 0.055 Uiso 0.505(17) 1 calc R U P C 1
C36E C 0.4488(12) 0.9243(16) 0.5891(11) 0.065(7) Uani 0.495(17) 1 d D U P C 2
H36C H 0.418847 0.987355 0.580752 0.078 Uiso 0.495(17) 1 calc R U P C 2
H36D H 0.497565 0.904446 0.546489 0.078 Uiso 0.495(17) 1 calc R U P C 2
C37E C 0.4857(12) 0.9129(8) 0.6677(9) 0.080(4) Uani 0.495(17) 1 d D U P C 2
H37C H 0.549411 0.922310 0.664764 0.096 Uiso 0.495(17) 1 calc R U P C 2
H37D H 0.447371 0.955512 0.706424 0.096 Uiso 0.495(17) 1 calc R U P C 2
C38E C 0.4813(11) 0.8179(10) 0.6880(10) 0.100(5) Uani 0.495(17) 1 d D U P C 2
H38C H 0.476281 0.810165 0.744962 0.120 Uiso 0.495(17) 1 calc R U P C 2
H38D H 0.536183 0.775748 0.664544 0.120 Uiso 0.495(17) 1 calc R U P C 2
C39E C 0.3965(12) 0.8032(14) 0.6544(13) 0.107(7) Uani 0.495(17) 1 d D U P C 2
H39C H 0.405487 0.741227 0.633341 0.129 Uiso 0.495(17) 1 calc R U P C 2
H39D H 0.343708 0.813064 0.694533 0.129 Uiso 0.495(17) 1 calc R U P C 2
N1 N 0.22241(18) 0.79457(14) 0.53106(13) 0.0378(5) Uani 1 1 d . . . . .
O1 O 0.24179(16) 0.99007(13) 0.56172(13) 0.0474(5) Uani 1 1 d . . . . .
O2 O 0.38215(16) 0.86477(14) 0.59614(14) 0.0496(5) Uani 1 1 d . . . . .
Al1 Al 0.28822(7) 0.88283(5) 0.52964(5) 0.0388(2) Uani 1 1 d . . . . .
Si1 Si 0.26777(9) 0.75334(7) 0.43925(5) 0.0644(3) Uani 1 1 d . . . . .
C1A C 0.7143(4) 0.2974(3) 0.0888(3) 0.0337(10) Uani 0.593(4) 1 d . U P D 1
C2A C 0.7786(4) 0.3450(3) 0.1264(3) 0.0360(11) Uani 0.593(4) 1 d D U P D 1
C3A C 0.7378(5) 0.3945(5) 0.1890(5) 0.0398(8) Uani 0.593(4) 1 d D U P D 1
C4A C 0.5722(2) 0.4117(2) 0.25840(17) 0.0399(17) Uani 0.593(4) 1 d DG U P D 1
C5A C 0.4856(2) 0.3936(3) 0.25292(19) 0.0524(14) Uani 0.593(4) 1 d DG U P D 1
C6A C 0.46995(18) 0.3431(3) 0.1907(2) 0.0499(13) Uani 0.593(4) 1 d DG U P D 1
C7A C 0.5408(2) 0.3106(3) 0.1340(2) 0.0394(15) Uani 0.593(4) 1 d DG U P D 1
C8A C 0.62734(19) 0.3287(2) 0.13943(17) 0.0332(12) Uani 0.593(4) 1 d DG U P D 1
C9A C 0.64304(18) 0.3792(2) 0.20166(18) 0.0349(10) Uani 0.593(4) 1 d DG U P D 1
C10A C 0.8760(4) 0.3436(4) 0.0947(3) 0.0453(13) Uani 0.593(4) 1 d D . P D 1
H10G H 0.881927 0.403785 0.077306 0.068 Uiso 0.593(4) 1 calc R U P D 1
H10H H 0.892827 0.301147 0.050782 0.068 Uiso 0.593(4) 1 calc R U P D 1
H10I H 0.916780 0.325000 0.135372 0.068 Uiso 0.593(4) 1 calc R U P D 1
C11A C 0.7822(6) 0.4581(5) 0.2321(4) 0.0520(17) Uani 0.593(4) 1 d D . P D 1
H11G H 0.839219 0.465250 0.202248 0.078 Uiso 0.593(4) 1 calc R U P D 1
H11H H 0.795731 0.433585 0.283041 0.078 Uiso 0.593(4) 1 calc R U P D 1
H11I H 0.740564 0.516604 0.238815 0.078 Uiso 0.593(4) 1 calc R U P D 1
C12A C 0.5915(5) 0.4644(5) 0.3294(3) 0.0619(17) Uani 0.593(4) 1 d D . P D 1
H12G H 0.559976 0.527252 0.327138 0.093 Uiso 0.593(4) 1 calc R U P D 1
H12H H 0.657524 0.461532 0.328735 0.093 Uiso 0.593(4) 1 calc R U P D 1
H12I H 0.569301 0.437856 0.377307 0.093 Uiso 0.593(4) 1 calc R U P D 1
C13A C 0.4098(5) 0.4216(6) 0.3179(4) 0.084(3) Uani 0.593(4) 1 d D . P D 1
H13G H 0.434121 0.448036 0.360881 0.125 Uiso 0.593(4) 1 calc R U P D 1
H13H H 0.386055 0.368809 0.336123 0.125 Uiso 0.593(4) 1 calc R U P D 1
H13I H 0.360398 0.465850 0.298627 0.125 Uiso 0.593(4) 1 calc R U P D 1
C14A C 0.3737(4) 0.3271(7) 0.1811(5) 0.069(2) Uani 0.593(4) 1 d D . P D 1
H14G H 0.368258 0.267606 0.200546 0.103 Uiso 0.593(4) 1 calc R U P D 1
H14H H 0.363237 0.330328 0.126047 0.103 Uiso 0.593(4) 1 calc R U P D 1
H14I H 0.328217 0.373117 0.210496 0.103 Uiso 0.593(4) 1 calc R U P D 1
C15A C 0.5205(4) 0.2564(4) 0.0647(3) 0.0448(13) Uani 0.593(4) 1 d D . P D 1
H15G H 0.576056 0.239868 0.028813 0.067 Uiso 0.593(4) 1 calc R U P D 1
H15H H 0.472024 0.293101 0.037639 0.067 Uiso 0.593(4) 1 calc R U P D 1
H15I H 0.500712 0.201926 0.083640 0.067 Uiso 0.593(4) 1 calc R U P D 1
C1B C 0.6628(6) 0.2792(4) 0.0769(4) 0.0361(15) Uani 0.407(4) 1 d . U P D 2
C2B C 0.5655(6) 0.2730(5) 0.0804(4) 0.0380(16) Uani 0.407(4) 1 d D U P D 2
C3B C 0.5142(7) 0.3172(7) 0.1385(6) 0.0398(8) Uani 0.407(4) 1 d D U P D 2
C4B C 0.5592(3) 0.4116(4) 0.2526(3) 0.052(3) Uani 0.407(4) 1 d DG U P D 2
C5B C 0.6284(3) 0.4495(3) 0.2781(2) 0.0441(17) Uani 0.407(4) 1 d DG U P D 2
C6B C 0.7149(3) 0.4325(3) 0.2377(3) 0.0403(16) Uani 0.407(4) 1 d DG U P D 2
C7B C 0.7321(3) 0.3777(4) 0.1717(3) 0.035(2) Uani 0.407(4) 1 d DG U P D 2
C8B C 0.6628(3) 0.3398(3) 0.1461(2) 0.0319(17) Uani 0.407(4) 1 d DG U P D 2
C9B C 0.5763(3) 0.3568(3) 0.1866(3) 0.0351(14) Uani 0.407(4) 1 d DG U P D 2
C10B C 0.5263(6) 0.2210(5) 0.0216(5) 0.0467(19) Uani 0.407(4) 1 d D . P D 2
H10J H 0.502276 0.172039 0.047591 0.070 Uiso 0.407(4) 1 calc R U P D 2
H10K H 0.574509 0.196162 -0.019195 0.070 Uiso 0.407(4) 1 calc R U P D 2
H10L H 0.476738 0.261383 -0.001496 0.070 Uiso 0.407(4) 1 calc R U P D 2
C11B C 0.4104(7) 0.3310(8) 0.1567(7) 0.056(3) Uani 0.407(4) 1 d D . P D 2
H11J H 0.383637 0.309187 0.112804 0.084 Uiso 0.407(4) 1 calc R U P D 2
H11K H 0.384703 0.395075 0.165643 0.084 Uiso 0.407(4) 1 calc R U P D 2
H11L H 0.396237 0.297649 0.203259 0.084 Uiso 0.407(4) 1 calc R U P D 2
C12B C 0.4672(6) 0.4224(7) 0.3024(5) 0.061(2) Uani 0.407(4) 1 d D . P D 2
H12J H 0.478171 0.413585 0.357103 0.092 Uiso 0.407(4) 1 calc R U P D 2
H12K H 0.433636 0.377725 0.286065 0.092 Uiso 0.407(4) 1 calc R U P D 2
H12L H 0.431223 0.482817 0.296009 0.092 Uiso 0.407(4) 1 calc R U P D 2
C13B C 0.6094(7) 0.5093(6) 0.3504(5) 0.064(3) Uani 0.407(4) 1 d D . P D 2
H13J H 0.653202 0.485904 0.387684 0.096 Uiso 0.407(4) 1 calc R U P D 2
H13K H 0.547052 0.510182 0.373887 0.096 Uiso 0.407(4) 1 calc R U P D 2
H13L H 0.615568 0.570423 0.336265 0.096 Uiso 0.407(4) 1 calc R U P D 2
C14B C 0.7886(8) 0.4810(9) 0.2599(7) 0.068(3) Uani 0.407(4) 1 d D . P D 2
H14J H 0.848159 0.439796 0.253813 0.102 Uiso 0.407(4) 1 calc R U P D 2
H14K H 0.774729 0.501843 0.313994 0.102 Uiso 0.407(4) 1 calc R U P D 2
H14L H 0.790265 0.532618 0.226099 0.102 Uiso 0.407(4) 1 calc R U P D 2
C15B C 0.8279(6) 0.3596(5) 0.1269(5) 0.0431(19) Uani 0.407(4) 1 d D . P D 2
H15J H 0.842532 0.416450 0.108141 0.065 Uiso 0.407(4) 1 calc R U P D 2
H15K H 0.828774 0.319312 0.082641 0.065 Uiso 0.407(4) 1 calc R U P D 2
H15L H 0.873255 0.331607 0.161356 0.065 Uiso 0.407(4) 1 calc R U P D 2
C16A C 0.6884(3) 0.0828(3) 0.0861(2) 0.0721(12) Uani 1 1 d . . . . .
H16D H 0.650260 0.081348 0.043338 0.108 Uiso 1 1 calc R U . . .
H16E H 0.649207 0.097690 0.134702 0.108 Uiso 1 1 calc R U . . .
H16F H 0.728332 0.023823 0.090232 0.108 Uiso 1 1 calc R U . . .
C17A C 0.8551(3) 0.1340(2) 0.13032(19) 0.0713(13) Uani 1 1 d . . . . .
H17D H 0.884946 0.071603 0.117901 0.107 Uiso 1 1 calc R U . . .
H17E H 0.830022 0.138988 0.184854 0.107 Uiso 1 1 calc R U . . .
H17F H 0.899999 0.172760 0.121439 0.107 Uiso 1 1 calc R U . . .
C18A C 0.8609(2) 0.12811(17) -0.08175(16) 0.0364(6) Uani 1 1 d . . . . .
C19A C 0.8457(2) 0.1514(2) -0.16626(16) 0.0448(7) Uani 1 1 d . . . . .
H19D H 0.786207 0.139892 -0.177560 0.067 Uiso 1 1 calc R U . . .
H19E H 0.894265 0.114367 -0.200793 0.067 Uiso 1 1 calc R U . . .
H19F H 0.847003 0.215007 -0.174492 0.067 Uiso 1 1 calc R U . . .
C20A C 0.8542(3) 0.02969(18) -0.06888(19) 0.0506(8) Uani 1 1 d . . . . .
H20D H 0.867470 0.013005 -0.015845 0.076 Uiso 1 1 calc R U . . .
H20E H 0.898570 -0.008740 -0.105884 0.076 Uiso 1 1 calc R U . . .
H20F H 0.792303 0.021906 -0.076692 0.076 Uiso 1 1 calc R U . . .
C21A C 0.9573(2) 0.1386(2) -0.0677(2) 0.0501(8) Uani 1 1 d . . . . .
H21D H 0.963680 0.200642 -0.077779 0.075 Uiso 1 1 calc R U . . .
H21E H 1.002161 0.097760 -0.102586 0.075 Uiso 1 1 calc R U . . .
H21F H 0.968082 0.124149 -0.013749 0.075 Uiso 1 1 calc R U . . .
C22A C 0.7845(2) 0.47633(17) -0.05202(18) 0.0436(7) Uani 1 1 d . . . . .
C23A C 0.8375(2) 0.52265(17) -0.10187(18) 0.0429(7) Uani 1 1 d . . . . .
C24A C 0.8382(2) 0.61150(18) -0.0814(2) 0.0475(8) Uani 1 1 d . . . . .
H24A H 0.874382 0.643548 -0.114426 0.057 Uiso 1 1 calc R U . . .
C25A C 0.7894(2) 0.65566(19) -0.0158(2) 0.0510(8) Uani 1 1 d . . . . .
C26A C 0.7353(3) 0.6087(2) 0.0302(2) 0.0538(9) Uani 1 1 d . . . . .
H26A H 0.699583 0.636988 0.074948 0.065 Uiso 1 1 calc R U . . .
C27A C 0.7325(3) 0.5205(2) 0.0118(2) 0.0514(8) Uani 1 1 d . . . . .
H27A H 0.694013 0.489761 0.043858 0.062 Uiso 1 1 calc R U . . .
C28A C 0.8969(3) 0.4779(2) -0.1742(2) 0.0531(8) Uani 1 1 d . . . . .
C29A C 0.8373(3) 0.4397(3) -0.2277(2) 0.0701(12) Uani 1 1 d . . . . .
H29D H 0.807732 0.395580 -0.199427 0.105 Uiso 1 1 calc R U . . .
H29E H 0.875778 0.410514 -0.273080 0.105 Uiso 1 1 calc R U . . .
H29F H 0.790482 0.488483 -0.244664 0.105 Uiso 1 1 calc R U . . .
C30A C 0.9721(3) 0.4031(2) -0.1485(3) 0.0727(12) Uani 1 1 d . . . . .
H30D H 0.944096 0.359071 -0.118570 0.109 Uiso 1 1 calc R U . . .
H30E H 1.010907 0.428849 -0.116122 0.109 Uiso 1 1 calc R U . . .
H30F H 1.009288 0.373516 -0.194270 0.109 Uiso 1 1 calc R U . . .
C31A C 0.9433(3) 0.5442(3) -0.2222(2) 0.0721(11) Uani 1 1 d . . . . .
H31D H 0.979554 0.513026 -0.267716 0.108 Uiso 1 1 calc R U . . .
H31E H 0.983424 0.568888 -0.190348 0.108 Uiso 1 1 calc R U . . .
H31F H 0.896491 0.593156 -0.239095 0.108 Uiso 1 1 calc R U . . .
C32A C 0.7937(3) 0.7529(2) 0.0048(3) 0.0663(11) Uani 1 1 d . . . . .
C33A C 0.7036(4) 0.8138(2) -0.0088(4) 0.100(2) Uani 1 1 d . . . . .
H33G H 0.653802 0.794810 0.023665 0.150 Uiso 1 1 calc R U . . .
H33H H 0.692943 0.810057 -0.063530 0.150 Uiso 1 1 calc R U . . .
H33I H 0.705804 0.875782 0.004751 0.150 Uiso 1 1 calc R U . . .
C34A C 0.8138(4) 0.7599(3) 0.0889(3) 0.0953(18) Uani 1 1 d . . . . .
H34G H 0.815809 0.822258 0.101348 0.143 Uiso 1 1 calc R U . . .
H34H H 0.872889 0.721232 0.096266 0.143 Uiso 1 1 calc R U . . .
H34I H 0.765524 0.740737 0.123119 0.143 Uiso 1 1 calc R U . . .
C35A C 0.8702(4) 0.7852(3) -0.0461(3) 0.0971(18) Uani 1 1 d . . . . .
H35G H 0.873213 0.846184 -0.029893 0.146 Uiso 1 1 calc R U . . .
H35H H 0.857265 0.785242 -0.100495 0.146 Uiso 1 1 calc R U . . .
H35I H 0.928815 0.744856 -0.040246 0.146 Uiso 1 1 calc R U . . .
C36A C 0.5705(8) 0.4128(6) -0.0791(8) 0.069(3) Uani 0.700(16) 1 d D U P E 1
H36E H 0.545792 0.423580 -0.024153 0.083 Uiso 0.700(16) 1 calc R U P E 1
H36F H 0.601587 0.462074 -0.096410 0.083 Uiso 0.700(16) 1 calc R U P E 1
C37A C 0.4973(7) 0.4053(6) -0.1284(6) 0.082(3) Uani 0.700(16) 1 d D U P E 1
H37E H 0.466085 0.465249 -0.144583 0.098 Uiso 0.700(16) 1 calc R U P E 1
H37F H 0.451518 0.374535 -0.101026 0.098 Uiso 0.700(16) 1 calc R U P E 1
C38A C 0.5482(7) 0.3500(8) -0.1977(6) 0.099(3) Uani 0.700(16) 1 d D U P E 1
H38E H 0.506785 0.319435 -0.224057 0.119 Uiso 0.700(16) 1 calc R U P E 1
H38F H 0.576176 0.388008 -0.235448 0.119 Uiso 0.700(16) 1 calc R U P E 1
C39A C 0.6201(7) 0.2833(6) -0.1627(6) 0.074(3) Uani 0.700(16) 1 d D U P E 1
H39E H 0.599480 0.225941 -0.153008 0.089 Uiso 0.700(16) 1 calc R U P E 1
H39F H 0.677705 0.271367 -0.197510 0.089 Uiso 0.700(16) 1 calc R U P E 1
C36F C 0.570(2) 0.4120(14) -0.0930(19) 0.083(9) Uani 0.300(16) 1 d D U P E 2
H36G H 0.603353 0.461694 -0.098701 0.099 Uiso 0.300(16) 1 calc R U P E 2
H36H H 0.526659 0.422787 -0.045287 0.099 Uiso 0.300(16) 1 calc R U P E 2
C37F C 0.519(2) 0.4049(14) -0.1622(17) 0.088(8) Uani 0.300(16) 1 d D U P E 2
H37G H 0.551859 0.424835 -0.209415 0.105 Uiso 0.300(16) 1 calc R U P E 2
H37H H 0.456579 0.441451 -0.154791 0.105 Uiso 0.300(16) 1 calc R U P E 2
C38F C 0.5176(13) 0.3074(12) -0.1676(13) 0.078(5) Uani 0.300(16) 1 d D U P E 2
H38G H 0.514377 0.289340 -0.222002 0.093 Uiso 0.300(16) 1 calc R U P E 2
H38H H 0.464158 0.293582 -0.135308 0.093 Uiso 0.300(16) 1 calc R U P E 2
C39F C 0.6050(12) 0.2595(9) -0.1384(10) 0.049(4) Uani 0.300(16) 1 d D U P E 2
H39G H 0.594893 0.206540 -0.107981 0.058 Uiso 0.300(16) 1 calc R U P E 2
H39H H 0.652065 0.239309 -0.182202 0.058 Uiso 0.300(16) 1 calc R U P E 2
N1A N 0.79229(17) 0.18782(13) -0.02994(12) 0.0350(5) Uani 1 1 d . . . . .
O1A O 0.78431(17) 0.38834(12) -0.06576(13) 0.0495(5) Uani 1 1 d . . . . .
O2A O 0.63348(16) 0.32502(13) -0.08952(13) 0.0487(5) Uani 1 1 d D . . . .
Al1A Al 0.73329(7) 0.30384(5) -0.02859(5) 0.0394(2) Uani 1 1 d . . . . .
Si1A Si 0.76017(8) 0.16983(5) 0.06673(5) 0.0510(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C1C 1.045(9) . ?
C1 C8C 1.407(6) . ?
C1 C2 1.476(7) . ?
C1 C8 1.499(4) . ?
C1 C7C 1.940(7) . ?
C1 Si1 1.949(4) . ?
C1 Al1 2.051(4) . ?
C2 C7C 1.250(7) . ?
C2 C3 1.354(7) . ?
C2 C10 1.524(6) . ?
C2 C8C 1.956(7) . ?
C3 C7C 0.538(7) . ?
C3 C6C 1.185(9) . ?
C3 C9 1.463(5) . ?
C3 C11 1.530(7) . ?
C3 C8C 1.879(7) . ?
C4 C4C 0.505(7) . ?
C4 C5C 0.984(7) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C4 C12 1.546(6) . ?
C4 C9C 1.552(6) . ?
C4 C6C 1.958(6) . ?
C5 C4C 0.945(6) . ?
C5 C6 1.3900 . ?
C5 C13 1.531(5) . ?
C5 C9C 1.570(7) . ?
C6 C3C 1.002(12) . ?
C6 C7 1.3900 . ?
C6 C9C 1.426(5) . ?
C6 C14 1.522(6) . ?
C6 C4C 2.014(7) . ?
C7 C3C 0.532(10) . ?
C7 C2C 1.107(12) . ?
C7 C9C 1.245(6) . ?
C7 C8 1.3900 . ?
C7 C15 1.543(6) . ?
C7 C8C 1.806(6) . ?
C7 C1C 1.848(9) . ?
C8 C9C 1.223(6) . ?
C8 C1C 1.287(9) . ?
C8 C9 1.3900 . ?
C8 C7C 1.827(6) . ?
C8 C2C 1.884(12) . ?
C8 C3C 1.885(10) . ?
C9 C8C 1.095(6) . ?
C9 C7C 1.152(5) . ?
C9 C9C 1.387(5) . ?
C9 C6C 1.477(5) . ?
C9 C4C 1.667(5) . ?
C9 C5C 1.706(6) . ?
C1C C2C 1.484(12) . ?
C1C C8C 1.508(10) . ?
C1C Si1 2.001(9) . ?
C1C Al1 2.032(8) . ?
C2C C3C 1.366(14) . ?
C2C C10C 1.522(11) . ?
C3C C9C 1.438(11) . ?
C3C C11C 1.519(11) . ?
C4C C5C 1.3900 . ?
C4C C9C 1.3900 . ?
C4C C12C 1.532(8) . ?
C5C C6C 1.3900 . ?
C5C C13C 1.525(8) . ?
C6C C7C 1.3900 . ?
C6C C14C 1.531(8) . ?
C7C C8C 1.3900 . ?
C7C C15C 1.538(8) . ?
C8C C9C 1.3900 . ?
C16 Si1 1.879(5) . ?
C17 Si1 1.866(5) . ?
C18 N1 1.468(4) . ?
C18 C20 1.517(4) . ?
C18 C21 1.530(5) . ?
C18 C19 1.539(4) . ?
C22 O1 1.359(3) . ?
C22 C27 1.381(5) . ?
C22 C23 1.402(5) . ?
C23 C24 1.397(4) . ?
C23 C28 1.528(5) . ?
C24 C25 1.376(6) . ?
C25 C26 1.386(6) . ?
C25 C32 1.531(5) . ?
C26 C27 1.398(5) . ?
C28 C29 1.528(5) . ?
C28 C30 1.540(5) . ?
C28 C31 1.542(5) . ?
C32 C35D 1.435(10) . ?
C32 C35 1.461(8) . ?
C32 C33D 1.477(10) . ?
C32 C33 1.482(8) . ?
C32 C34 1.669(8) . ?
C32 C34D 1.688(10) . ?
C36 O2 1.49(2) . ?
C36 C37 1.496(12) . ?
C37 C38 1.504(11) . ?
C38 C39 1.520(10) . ?
C39 O2 1.521(12) . ?
C36E O2 1.473(18) . ?
C36E C37E 1.514(12) . ?
C37E C38E 1.498(12) . ?
C38E C39E 1.503(12) . ?
C39E O2 1.377(19) . ?
N1 Si1 1.736(2) . ?
N1 Al1 1.815(2) . ?
O1 Al1 1.712(2) . ?
O2 Al1 1.880(2) . ?
Al1 Si1 2.6021(12) . ?
C1A C8A 1.494(6) . ?
C1A C2A 1.509(8) . ?
C1A Si1A 1.950(4) . ?
C1A Al1A 2.030(4) . ?
C2A C3A 1.345(9) . ?
C2A C10A 1.506(7) . ?
C3A C9A 1.479(7) . ?
C3A C11A 1.514(8) . ?
C4A C5A 1.3900 . ?
C4A C9A 1.3900 . ?
C4A C12A 1.552(6) . ?
C5A C6A 1.3900 . ?
C5A C13A 1.518(6) . ?
C6A C7A 1.3900 . ?
C6A C14A 1.533(6) . ?
C7A C8A 1.3900 . ?
C7A C15A 1.544(6) . ?
C8A C9A 1.3900 . ?
C1B C2B 1.476(12) . ?
C1B C8B 1.514(8) . ?
C1B Si1A 1.978(7) . ?
C1B Al1A 2.093(7) . ?
C2B C3B 1.306(13) . ?
C2B C10B 1.520(9) . ?
C3B C9B 1.516(10) . ?
C3B C11B 1.530(11) . ?
C4B C5B 1.3900 . ?
C4B C9B 1.3900 . ?
C4B C12B 1.534(7) . ?
C5B C6B 1.3900 . ?
C5B C13B 1.520(7) . ?
C6B C7B 1.3900 . ?
C6B C14B 1.522(8) . ?
C7B C8B 1.3900 . ?
C7B C15B 1.539(7) . ?
C8B C9B 1.3900 . ?
C16A Si1A 1.875(4) . ?
C17A Si1A 1.876(4) . ?
C18A N1A 1.464(4) . ?
C18A C21A 1.527(4) . ?
C18A C19A 1.532(4) . ?
C18A C20A 1.534(4) . ?
C22A O1A 1.360(3) . ?
C22A C27A 1.383(5) . ?
C22A C23A 1.400(5) . ?
C23A C24A 1.400(4) . ?
C23A C28A 1.542(5) . ?
C24A C25A 1.388(5) . ?
C25A C26A 1.381(5) . ?
C25A C32A 1.537(4) . ?
C26A C27A 1.389(4) . ?
C28A C30A 1.530(5) . ?
C28A C31A 1.534(5) . ?
C28A C29A 1.536(5) . ?
C32A C33A 1.515(5) . ?
C32A C34A 1.522(6) . ?
C32A C35A 1.537(7) . ?
C36A C37A 1.474(10) . ?
C36A O2A 1.473(8) . ?
C37A C38A 1.518(10) . ?
C38A C39A 1.497(9) . ?
C39A O2A 1.467(8) . ?
C36F O2A 1.474(13) . ?
C36F C37F 1.489(14) . ?
C37F C38F 1.491(14) . ?
C38F C39F 1.497(13) . ?
C39F O2A 1.461(12) . ?
N1A Si1A 1.733(2) . ?
N1A Al1A 1.808(2) . ?
O1A Al1A 1.715(2) . ?
O2A Al1A 1.887(2) . ?
Al1A Si1A 2.6105(11) . ?

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
C1C C1 C8C 74.2(6) . . ?
C1C C1 C2 159.5(6) . . ?
C8C C1 C2 85.4(4) . . ?
C1C C1 C8 57.5(5) . . ?
C8C C1 C8 16.9(3) . . ?
C2 C1 C8 102.0(3) . . ?
C1C C1 C7C 119.8(6) . . ?
C8C C1 C7C 45.7(2) . . ?
C2 C1 C7C 40.1(3) . . ?
C8 C1 C7C 62.6(2) . . ?
C1C C1 Si1 77.4(6) . . ?
C8C C1 Si1 123.3(4) . . ?
C2 C1 Si1 117.0(3) . . ?
C8 C1 Si1 116.6(3) . . ?
C7C C1 Si1 128.1(3) . . ?
C1C C1 Al1 74.2(5) . . ?
C8C C1 Al1 133.5(4) . . ?
C2 C1 Al1 120.6(3) . . ?
C8 C1 Al1 119.8(3) . . ?
C7C C1 Al1 148.2(4) . . ?
Si1 C1 Al1 81.13(16) . . ?
C7C C2 C3 23.4(3) . . ?
C7C C2 C1 90.4(4) . . ?
C3 C2 C1 112.1(4) . . ?
C7C C2 C10 144.3(5) . . ?
C3 C2 C10 123.3(5) . . ?
C1 C2 C10 124.6(4) . . ?
C7C C2 C8C 45.0(3) . . ?
C3 C2 C8C 66.3(3) . . ?
C1 C2 C8C 45.8(2) . . ?
C10 C2 C8C 170.4(4) . . ?
C7C C3 C6C 100.8(10) . . ?
C7C C3 C2 67.3(8) . . ?
C6C C3 C2 162.8(7) . . ?
C7C C3 C9 45.5(8) . . ?
C6C C3 C9 66.9(4) . . ?
C2 C3 C9 108.0(4) . . ?
C7C C3 C11 159.1(14) . . ?
C6C C3 C11 63.5(4) . . ?
C2 C3 C11 124.1(5) . . ?
C9 C3 C11 128.0(4) . . ?
C7C C3 C8C 21.0(9) . . ?
C6C C3 C8C 101.2(4) . . ?
C2 C3 C8C 72.4(4) . . ?
C9 C3 C8C 35.6(2) . . ?
C11 C3 C8C 163.5(4) . . ?
C4C C4 C5C 135.6(14) . . ?
C4C C4 C5 22.7(11) . . ?
C5C C4 C5 147.4(4) . . ?
C4C C4 C9 115.0(7) . . ?
C5C C4 C9 90.2(4) . . ?
C5 C4 C9 120.0 . . ?
C4C C4 C12 116.6(9) . . ?
C5C C4 C12 31.1(4) . . ?
C5 C4 C12 118.9(3) . . ?
C9 C4 C12 120.7(3) . . ?
C4C C4 C9C 62.1(6) . . ?
C5C C4 C9C 142.4(6) . . ?
C5 C4 C9C 64.2(2) . . ?
C9 C4 C9C 55.9(2) . . ?
C12 C4 C9C 170.1(5) . . ?
C4C C4 C6C 149.6(12) . . ?
C5C C4 C6C 41.8(2) . . ?
C5 C4 C6C 167.8(2) . . ?
C9 C4 C6C 48.8(2) . . ?
C12 C4 C6C 71.9(3) . . ?
C9C C4 C6C 104.1(3) . . ?
C4C C5 C4 11.9(6) . . ?
C4C C5 C6 117.9(4) . . ?
C4 C5 C6 120.0 . . ?
C4C C5 C13 120.3(5) . . ?
C4 C5 C13 119.8(4) . . ?
C6 C5 C13 120.2(4) . . ?
C4C C5 C9C 61.3(3) . . ?
C4 C5 C9C 62.9(2) . . ?
C6 C5 C9C 57.23(19) . . ?
C13 C5 C9C 174.8(5) . . ?
C3C C6 C7 17.7(6) . . ?
C3C C6 C5 137.6(6) . . ?
C7 C6 C5 120.0 . . ?
C3C C6 C9C 70.2(6) . . ?
C7 C6 C9C 52.4(3) . . ?
C5 C6 C9C 67.7(3) . . ?
C3C C6 C14 101.6(7) . . ?
C7 C6 C14 119.3(3) . . ?
C5 C6 C14 120.2(3) . . ?
C9C C6 C14 171.5(5) . . ?
C3C C6 C4C 113.8(6) . . ?
C7 C6 C4C 96.08(15) . . ?
C5 C6 C4C 24.49(17) . . ?
C9C C6 C4C 43.6(2) . . ?
C14 C6 C4C 144.5(4) . . ?
C3C C7 C2C 107.7(15) . . ?
C3C C7 C9C 100.3(13) . . ?
C2C C7 C9C 152.0(6) . . ?
C3C C7 C6 35.0(13) . . ?
C2C C7 C6 142.6(6) . . ?
C9C C7 C6 65.3(3) . . ?
C3C C7 C8 154.6(13) . . ?
C2C C7 C8 97.3(6) . . ?
C9C C7 C8 55.0(3) . . ?
C6 C7 C8 120.0 . . ?
C3C C7 C15 83.8(13) . . ?
C2C C7 C15 24.2(5) . . ?
C9C C7 C15 172.9(5) . . ?
C6 C7 C15 118.6(3) . . ?
C8 C7 C15 121.4(3) . . ?
C3C C7 C8C 150.1(13) . . ?
C2C C7 C8C 102.1(6) . . ?
C9C C7 C8C 50.2(2) . . ?
C6 C7 C8C 115.30(18) . . ?
C8 C7 C8C 4.85(19) . . ?
C15 C7 C8C 126.0(3) . . ?
C3C C7 C1C 161.0(14) . . ?
C2C C7 C1C 53.4(6) . . ?
C9C C7 C1C 98.7(4) . . ?
C6 C7 C1C 164.0(3) . . ?
C8 C7 C1C 44.0(3) . . ?
C15 C7 C1C 77.3(4) . . ?
C8C C7 C1C 48.7(3) . . ?
C9C C8 C1C 143.0(5) . . ?
C9C C8 C9 63.8(3) . . ?
C1C C8 C9 152.7(4) . . ?
C9C C8 C7 56.5(3) . . ?
C1C C8 C7 87.3(4) . . ?
C9 C8 C7 120.0 . . ?
C9C C8 C1 172.2(4) . . ?
C1C C8 C1 43.2(4) . . ?
C9 C8 C1 109.6(2) . . ?
C7 C8 C1 130.4(2) . . ?
C9C C8 C7C 102.5(3) . . ?
C1C C8 C7C 113.6(4) . . ?
C9 C8 C7C 39.1(2) . . ?
C7 C8 C7C 159.0(2) . . ?
C1 C8 C7C 70.6(2) . . ?
C9C C8 C2C 92.0(4) . . ?
C1C C8 C2C 51.7(5) . . ?
C9 C8 C2C 155.6(3) . . ?
C7 C8 C2C 35.6(3) . . ?
C1 C8 C2C 94.7(4) . . ?
C7C C8 C2C 165.3(4) . . ?
C9C C8 C3C 49.7(4) . . ?
C1C C8 C3C 94.2(6) . . ?
C9 C8 C3C 113.1(4) . . ?
C7 C8 C3C 6.9(4) . . ?
C1 C8 C3C 137.2(5) . . ?
C7C C8 C3C 152.2(4) . . ?
C2C C8 C3C 42.5(5) . . ?
C8C C9 C7C 76.4(4) . . ?
C8C C9 C9C 66.9(3) . . ?
C7C C9 C9C 142.8(5) . . ?
C8C C9 C8 15.0(3) . . ?
C7C C9 C8 91.4(4) . . ?
C9C C9 C8 52.2(3) . . ?
C8C C9 C4 134.9(3) . . ?
C7C C9 C4 148.5(4) . . ?
C9C C9 C4 68.0(3) . . ?
C8 C9 C4 120.0 . . ?
C8C C9 C3 93.4(4) . . ?
C7C C9 C3 19.4(4) . . ?
C9C C9 C3 160.1(4) . . ?
C8 C9 C3 107.9(3) . . ?
C4 C9 C3 131.6(3) . . ?
C8C C9 C6C 138.3(5) . . ?
C7C C9 C6C 62.4(2) . . ?
C9C C9 C6C 152.1(4) . . ?
C8 C9 C6C 153.3(3) . . ?
C4 C9 C6C 86.1(3) . . ?
C3 C9 C6C 47.5(3) . . ?
C8C C9 C4C 119.9(4) . . ?
C7C C9 C4C 160.5(5) . . ?
C9C C9 C4C 53.18(18) . . ?
C8 C9 C4C 105.4(2) . . ?
C4 C9 C4C 15.9(3) . . ?
C3 C9 C4C 146.7(4) . . ?
C6C C9 C4C 99.7(3) . . ?
C8C C9 C5C 165.9(5) . . ?
C7C C9 C5C 113.4(4) . . ?
C9C C9 C5C 101.7(3) . . ?
C8 C9 C5C 153.6(2) . . ?
C4 C9 C5C 35.2(3) . . ?
C3 C9 C5C 98.2(3) . . ?
C6C C9 C5C 51.17(18) . . ?
C4C C9 C5C 48.66(16) . . ?
C1 C1C C8 79.3(7) . . ?
C1 C1C C2C 163.5(10) . . ?
C8 C1C C2C 85.4(7) . . ?
C1 C1C C8C 63.9(6) . . ?
C8 C1C C8C 15.6(3) . . ?
C2C C1C C8C 101.0(7) . . ?
C1 C1C C7 127.9(8) . . ?
C8 C1C C7 48.7(3) . . ?
C2C C1C C7 36.8(5) . . ?
C8C C1C C7 64.2(4) . . ?
C1 C1C Si1 71.9(5) . . ?
C8 C1C Si1 125.6(5) . . ?
C2C C1C Si1 122.9(7) . . ?
C8C C1C Si1 114.6(5) . . ?
C7 C1C Si1 137.3(5) . . ?
C1 C1C Al1 76.2(5) . . ?
C8 C1C Al1 135.5(6) . . ?
C2C C1C Al1 111.6(6) . . ?
C8C C1C Al1 127.8(6) . . ?
C7 C1C Al1 136.7(4) . . ?
Si1 C1C Al1 80.4(3) . . ?
C7 C2C C3C 21.8(5) . . ?
C7 C2C C1C 89.8(8) . . ?
C3C C2C C1C 111.6(9) . . ?
C7 C2C C10C 146.2(9) . . ?
C3C C2C C10C 124.5(8) . . ?
C1C C2C C10C 123.9(8) . . ?
C7 C2C C8 47.0(4) . . ?
C3C C2C C8 68.8(6) . . ?
C1C C2C C8 42.9(5) . . ?
C10C C2C C8 166.4(7) . . ?
C7 C3C C6 127.3(17) . . ?
C7 C3C C2C 50.5(12) . . ?
C6 C3C C2C 177.4(12) . . ?
C7 C3C C9C 58.4(11) . . ?
C6 C3C C9C 68.9(7) . . ?
C2C C3C C9C 108.9(9) . . ?
C7 C3C C11C 174.7(19) . . ?
C6 C3C C11C 57.5(8) . . ?
C2C C3C C11C 124.7(10) . . ?
C9C C3C C11C 126.3(10) . . ?
C7 C3C C8 18.4(9) . . ?
C6 C3C C8 109.2(8) . . ?
C2C C3C C8 68.7(7) . . ?
C9C C3C C8 40.4(4) . . ?
C11C C3C C8 165.5(10) . . ?
C4 C4C C5 145.3(17) . . ?
C4 C4C C5C 29.7(9) . . ?
C5 C4C C5C 155.0(6) . . ?
C4 C4C C9C 99.1(7) . . ?
C5 C4C C9C 82.1(5) . . ?
C5C C4C C9C 120.0 . . ?
C4 C4C C12C 134.6(11) . . ?
C5 C4C C12C 39.8(6) . . ?
C5C C4C C12C 119.7(5) . . ?
C9C C4C C12C 120.3(5) . . ?
C4 C4C C9 49.1(5) . . ?
C5 C4C C9 132.4(6) . . ?
C5C C4C C9 67.11(19) . . ?
C9C C4C C9 53.03(19) . . ?
C12C C4C C9 171.9(7) . . ?
C4 C4C C6 137.0(11) . . ?
C5 C4C C6 37.6(3) . . ?
C5C C4C C6 164.5(3) . . ?
C9C C4C C6 45.1(2) . . ?
C12C C4C C6 75.3(5) . . ?
C9 C4C C6 97.6(3) . . ?
C4 C5C C6C 110.0(3) . . ?
C4 C5C C4C 14.7(5) . . ?
C6C C5C C4C 120.0 . . ?
C4 C5C C13C 128.3(7) . . ?
C6C C5C C13C 121.3(6) . . ?
C4C C5C C13C 118.6(6) . . ?
C4 C5C C9 54.6(3) . . ?
C6C C5C C9 55.90(17) . . ?
C4C C5C C9 64.24(17) . . ?
C13C C5C C9 177.1(7) . . ?
C3 C6C C5C 137.4(4) . . ?
C3 C6C C7C 22.3(4) . . ?
C5C C6C C7C 120.0 . . ?
C3 C6C C9 65.6(4) . . ?
C5C C6C C9 72.9(2) . . ?
C7C C6C C9 47.3(2) . . ?
C3 C6C C14C 99.3(6) . . ?
C5C C6C C14C 121.1(5) . . ?
C7C C6C C14C 118.9(5) . . ?
C9 C6C C14C 164.6(6) . . ?
C3 C6C C4 109.3(4) . . ?
C5C C6C C4 28.17(19) . . ?
C7C C6C C4 92.34(18) . . ?
C9 C6C C4 45.09(16) . . ?
C14C C6C C4 147.8(6) . . ?
C3 C7C C9 115.1(11) . . ?
C3 C7C C2 89.3(9) . . ?
C9 C7C C2 143.3(6) . . ?
C3 C7C C8C 151.1(13) . . ?
C9 C7C C8C 49.9(3) . . ?
C2 C7C C8C 95.5(4) . . ?
C3 C7C C6C 56.8(9) . . ?
C9 C7C C6C 70.4(3) . . ?
C2 C7C C6C 144.0(5) . . ?
C8C C7C C6C 120.0 . . ?
C3 C7C C15C 67.9(9) . . ?
C9 C7C C15C 166.2(8) . . ?
C2 C7C C15C 25.2(4) . . ?
C8C C7C C15C 120.7(5) . . ?
C6C C7C C15C 119.1(5) . . ?
C3 C7C C8 150.0(15) . . ?
C9 C7C C8 49.5(2) . . ?
C2 C7C C8 95.6(4) . . ?
C8C C7C C8 1.1(4) . . ?
C6C C7C C8 119.70(19) . . ?
C15C C7C C8 120.9(5) . . ?
C3 C7C C1 134.5(11) . . ?
C9 C7C C1 96.2(4) . . ?
C2 C7C C1 49.5(3) . . ?
C8C C7C C1 46.5(3) . . ?
C6C C7C C1 166.4(3) . . ?
C15C C7C C1 74.4(5) . . ?
C8 C7C C1 46.8(2) . . ?
C9 C8C C9C 66.7(3) . . ?
C9 C8C C7C 53.7(3) . . ?
C9C C8C C7C 120.0 . . ?
C9 C8C C1 141.1(6) . . ?
C9C C8C C1 152.1(4) . . ?
C7C C8C C1 87.8(4) . . ?
C9 C8C C1C 176.3(7) . . ?
C9C C8C C1C 110.3(5) . . ?
C7C C8C C1C 129.5(5) . . ?
C1 C8C C1C 41.8(4) . . ?
C9 C8C C7 109.7(4) . . ?
C9C C8C C7 43.4(3) . . ?
C7C C8C C7 163.4(3) . . ?
C1 C8C C7 108.8(4) . . ?
C1C C8C C7 67.1(4) . . ?
C9 C8C C3 51.0(3) . . ?
C9C C8C C3 117.6(3) . . ?
C7C C8C C3 8.0(4) . . ?
C1 C8C C3 90.1(4) . . ?
C1C C8C C3 131.8(5) . . ?
C7 C8C C3 159.3(4) . . ?
C9 C8C C2 92.3(4) . . ?
C9C C8C C2 158.9(3) . . ?
C7C C8C C2 39.5(3) . . ?
C1 C8C C2 48.8(3) . . ?
C1C C8C C2 90.6(4) . . ?
C7 C8C C2 156.6(4) . . ?
C3 C8C C2 41.3(2) . . ?
C8 C9C C7 68.6(3) . . ?
C8 C9C C9 64.0(3) . . ?
C7 C9C C9 132.2(5) . . ?
C8 C9C C8C 17.8(3) . . ?
C7 C9C C8C 86.4(4) . . ?
C9 C9C C8C 46.4(2) . . ?
C8 C9C C4C 137.8(3) . . ?
C7 C9C C4C 153.5(4) . . ?
C9 C9C C4C 73.8(2) . . ?
C8C C9C C4C 120.0 . . ?
C8 C9C C6 130.6(5) . . ?
C7 C9C C6 62.3(2) . . ?
C9 C9C C6 162.2(6) . . ?
C8C C9C C6 148.3(4) . . ?
C4C C9C C6 91.3(4) . . ?
C8 C9C C3C 89.8(6) . . ?
C7 C9C C3C 21.3(4) . . ?
C9 C9C C3C 152.8(7) . . ?
C8C C9C C3C 107.7(6) . . ?
C4C C9C C3C 132.2(6) . . ?
C6 C9C C3C 40.9(5) . . ?
C8 C9C C4 119.9(4) . . ?
C7 C9C C4 167.2(6) . . ?
C9 C9C C4 56.1(2) . . ?
C8C C9C C4 102.5(2) . . ?
C4C C9C C4 18.7(2) . . ?
C6 C9C C4 107.8(4) . . ?
C3C C9C C4 147.9(6) . . ?
C8 C9C C5 169.1(7) . . ?
C7 C9C C5 117.1(4) . . ?
C9 C9C C5 108.8(4) . . ?
C8C C9C C5 154.9(3) . . ?
C4C C9C C5 36.6(3) . . ?
C6 C9C C5 55.0(2) . . ?
C3C C9C C5 95.8(5) . . ?
C4 C9C C5 52.9(2) . . ?
N1 C18 C20 109.2(3) . . ?
N1 C18 C21 109.9(3) . . ?
C20 C18 C21 110.0(3) . . ?
N1 C18 C19 110.4(3) . . ?
C20 C18 C19 108.3(3) . . ?
C21 C18 C19 109.0(3) . . ?
O1 C22 C27 120.1(3) . . ?
O1 C22 C23 120.2(3) . . ?
C27 C22 C23 119.6(3) . . ?
C24 C23 C22 117.0(3) . . ?
C24 C23 C28 120.7(3) . . ?
C22 C23 C28 122.3(3) . . ?
C25 C24 C23 124.7(4) . . ?
C24 C25 C26 116.7(3) . . ?
C24 C25 C32 121.6(4) . . ?
C26 C25 C32 121.7(4) . . ?
C25 C26 C27 120.8(4) . . ?
C22 C27 C26 121.0(4) . . ?
C29 C28 C23 110.4(3) . . ?
C29 C28 C30 110.4(3) . . ?
C23 C28 C30 109.0(3) . . ?
C29 C28 C31 106.9(3) . . ?
C23 C28 C31 112.5(3) . . ?
C30 C28 C31 107.6(3) . . ?
C35D C32 C33D 124.2(9) . . ?
C35 C32 C33 117.9(6) . . ?
C35D C32 C25 111.7(6) . . ?
C35 C32 C25 113.4(5) . . ?
C33D C32 C25 108.1(5) . . ?
C33 C32 C25 110.2(4) . . ?
C35 C32 C34 103.6(5) . . ?
C33 C32 C34 101.0(5) . . ?
C25 C32 C34 109.5(4) . . ?
C35D C32 C34D 103.6(7) . . ?
C33D C32 C34D 101.5(7) . . ?
C25 C32 C34D 105.6(5) . . ?
O2 C36 C37 105.7(13) . . ?
C36 C37 C38 99.0(11) . . ?
C37 C38 C39 103.4(9) . . ?
C38 C39 O2 104.3(8) . . ?
O2 C36E C37E 100.9(12) . . ?
C38E C37E C36E 103.8(13) . . ?
C37E C38E C39E 103.7(11) . . ?
O2 C39E C38E 105.6(11) . . ?
C18 N1 Si1 127.20(19) . . ?
C18 N1 Al1 137.76(19) . . ?
Si1 N1 Al1 94.20(12) . . ?
C22 O1 Al1 147.2(2) . . ?
C39E O2 C36E 113.4(8) . . ?
C36 O2 C39 104.9(7) . . ?
C39E O2 Al1 128.2(6) . . ?
C36E O2 Al1 118.3(6) . . ?
C36 O2 Al1 119.6(6) . . ?
C39 O2 Al1 131.1(5) . . ?
O1 Al1 N1 122.68(12) . . ?
O1 Al1 O2 95.14(11) . . ?
N1 Al1 O2 114.65(11) . . ?
O1 Al1 C1C 111.5(2) . . ?
N1 Al1 C1C 86.8(3) . . ?
O2 Al1 C1C 129.1(3) . . ?
O1 Al1 C1 133.04(13) . . ?
N1 Al1 C1 89.13(14) . . ?
O2 Al1 C1 101.68(15) . . ?
C1C Al1 C1 29.6(3) . . ?
O1 Al1 Si1 144.28(10) . . ?
N1 Al1 Si1 41.71(8) . . ?
O2 Al1 Si1 120.42(8) . . ?
C1C Al1 Si1 49.3(2) . . ?
C1 Al1 Si1 47.74(12) . . ?
N1 Si1 C17 117.1(2) . . ?
N1 Si1 C16 116.40(19) . . ?
C17 Si1 C16 102.2(2) . . ?
N1 Si1 C1 94.87(14) . . ?
C17 Si1 C1 119.88(18) . . ?
C16 Si1 C1 106.8(2) . . ?
N1 Si1 C1C 90.0(2) . . ?
C17 Si1 C1C 96.2(3) . . ?
C16 Si1 C1C 134.7(3) . . ?
C1 Si1 C1C 30.6(3) . . ?
N1 Si1 Al1 44.09(8) . . ?
C17 Si1 Al1 129.93(16) . . ?
C16 Si1 Al1 127.85(18) . . ?
C1 Si1 Al1 51.13(11) . . ?
C1C Si1 Al1 50.3(2) . . ?
C8A C1A C2A 101.1(4) . . ?
C8A C1A Si1A 120.6(3) . . ?
C2A C1A Si1A 115.4(4) . . ?
C8A C1A Al1A 127.2(3) . . ?
C2A C1A Al1A 110.9(4) . . ?
Si1A C1A Al1A 81.96(17) . . ?
C3A C2A C10A 123.0(5) . . ?
C3A C2A C1A 112.7(5) . . ?
C10A C2A C1A 124.2(4) . . ?
C2A C3A C9A 107.2(5) . . ?
C2A C3A C11A 124.0(6) . . ?
C9A C3A C11A 128.6(7) . . ?
C5A C4A C9A 120.0 . . ?
C5A C4A C12A 120.4(3) . . ?
C9A C4A C12A 119.5(3) . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C13A 120.5(4) . . ?
C6A C5A C13A 119.2(4) . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A C14A 119.1(4) . . ?
C5A C6A C14A 120.8(4) . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A C15A 118.7(3) . . ?
C8A C7A C15A 121.3(3) . . ?
C7A C8A C9A 120.0 . . ?
C7A C8A C1A 129.7(3) . . ?
C9A C8A C1A 110.2(3) . . ?
C8A C9A C4A 120.0 . . ?
C8A C9A C3A 108.3(4) . . ?
C4A C9A C3A 131.5(4) . . ?
C2B C1B C8B 101.6(6) . . ?
C2B C1B Si1A 120.8(5) . . ?
C8B C1B Si1A 116.1(5) . . ?
C2B C1B Al1A 120.2(5) . . ?
C8B C1B Al1A 119.0(5) . . ?
Si1A C1B Al1A 79.7(3) . . ?
C3B C2B C1B 114.3(7) . . ?
C3B C2B C10B 121.9(8) . . ?
C1B C2B C10B 123.8(7) . . ?
C2B C3B C9B 107.3(8) . . ?
C2B C3B C11B 128.5(9) . . ?
C9B C3B C11B 124.2(9) . . ?
C5B C4B C9B 120.0 . . ?
C5B C4B C12B 119.5(4) . . ?
C9B C4B C12B 120.2(4) . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B C13B 119.8(5) . . ?
C6B C5B C13B 120.2(5) . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B C14B 119.1(5) . . ?
C5B C6B C14B 120.6(5) . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B C15B 120.3(4) . . ?
C6B C7B C15B 119.7(4) . . ?
C7B C8B C9B 120.0 . . ?
C7B C8B C1B 130.7(4) . . ?
C9B C8B C1B 109.3(4) . . ?
C8B C9B C4B 120.0 . . ?
C8B C9B C3B 107.0(5) . . ?
C4B C9B C3B 132.5(5) . . ?
N1A C18A C21A 110.8(2) . . ?
N1A C18A C19A 109.6(2) . . ?
C21A C18A C19A 108.4(3) . . ?
N1A C18A C20A 110.9(2) . . ?
C21A C18A C20A 108.3(3) . . ?
C19A C18A C20A 108.8(2) . . ?
O1A C22A C27A 120.0(3) . . ?
O1A C22A C23A 120.5(3) . . ?
C27A C22A C23A 119.6(3) . . ?
C24A C23A C22A 117.1(3) . . ?
C24A C23A C28A 120.4(3) . . ?
C22A C23A C28A 122.4(2) . . ?
C25A C24A C23A 124.0(3) . . ?
C26A C25A C24A 117.0(3) . . ?
C26A C25A C32A 120.9(3) . . ?
C24A C25A C32A 122.0(4) . . ?
C25A C26A C27A 120.7(3) . . ?
C22A C27A C26A 121.5(3) . . ?
C30A C28A C31A 107.9(4) . . ?
C30A C28A C29A 110.4(3) . . ?
C31A C28A C29A 107.0(3) . . ?
C30A C28A C23A 109.0(3) . . ?
C31A C28A C23A 112.4(3) . . ?
C29A C28A C23A 110.0(3) . . ?
C33A C32A C34A 110.6(4) . . ?
C33A C32A C35A 108.0(4) . . ?
C34A C32A C35A 107.3(4) . . ?
C33A C32A C25A 109.1(3) . . ?
C34A C32A C25A 110.4(3) . . ?
C35A C32A C25A 111.3(3) . . ?
C37A C36A O2A 103.7(8) . . ?
C36A C37A C38A 103.3(9) . . ?
C39A C38A C37A 103.7(8) . . ?
O2A C39A C38A 105.1(6) . . ?
O2A C36F C37F 105.3(16) . . ?
C36F C37F C38F 103.8(18) . . ?
C37F C38F C39F 105.5(16) . . ?
O2A C39F C38F 105.5(11) . . ?
C18A N1A Si1A 126.70(17) . . ?
C18A N1A Al1A 137.04(18) . . ?
Si1A N1A Al1A 94.96(11) . . ?
C22A O1A Al1A 140.0(2) . . ?
C39A O2A C36A 109.3(6) . . ?
C39F O2A C36F 109.0(13) . . ?
C39F O2A Al1A 126.7(6) . . ?
C39A O2A Al1A 130.8(4) . . ?
C36A O2A Al1A 116.9(5) . . ?
C36F O2A Al1A 124.2(11) . . ?
O1A Al1A N1A 122.58(12) . . ?
O1A Al1A O2A 96.65(11) . . ?
N1A Al1A O2A 113.55(11) . . ?
O1A Al1A C1A 116.72(17) . . ?
N1A Al1A C1A 88.17(14) . . ?
O2A Al1A C1A 121.45(19) . . ?
O1A Al1A C1B 136.1(2) . . ?
N1A Al1A C1B 88.0(2) . . ?
O2A Al1A C1B 98.4(2) . . ?
O1A Al1A Si1A 140.86(10) . . ?
N1A Al1A Si1A 41.42(7) . . ?
O2A Al1A Si1A 122.32(8) . . ?
C1A Al1A Si1A 47.69(12) . . ?
C1B Al1A Si1A 48.2(2) . . ?
N1A Si1A C16A 116.13(16) . . ?
N1A Si1A C17A 116.57(17) . . ?
C16A Si1A C17A 102.68(18) . . ?
N1A Si1A C1A 92.95(15) . . ?
C16A Si1A C1A 123.1(2) . . ?
C17A Si1A C1A 105.9(2) . . ?
N1A Si1A C1B 93.9(2) . . ?
C16A Si1A C1B 99.5(3) . . ?
C17A Si1A C1B 127.9(3) . . ?
N1A Si1A Al1A 43.62(7) . . ?
C16A Si1A Al1A 127.52(14) . . ?
C17A Si1A Al1A 129.79(14) . . ?
C1A Si1A Al1A 50.34(13) . . ?
C1B Si1A Al1A 52.1(2) . . ?

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
C1C C1 C2 C7C -13.8(19) . . . . ?
C8C C1 C2 C7C -7.3(4) . . . . ?
C8 C1 C2 C7C -10.5(6) . . . . ?
Si1 C1 C2 C7C 118.0(5) . . . . ?
Al1 C1 C2 C7C -146.2(5) . . . . ?
C1C C1 C2 C3 -4.9(19) . . . . ?
C8C C1 C2 C3 1.7(6) . . . . ?
C8 C1 C2 C3 -1.5(5) . . . . ?
C7C C1 C2 C3 8.9(6) . . . . ?
Si1 C1 C2 C3 126.9(4) . . . . ?
Al1 C1 C2 C3 -137.3(4) . . . . ?
C1C C1 C2 C10 173.9(16) . . . . ?
C8C C1 C2 C10 -179.6(6) . . . . ?
C8 C1 C2 C10 177.2(4) . . . . ?
C7C C1 C2 C10 -172.4(8) . . . . ?
Si1 C1 C2 C10 -54.4(6) . . . . ?
Al1 C1 C2 C10 41.4(6) . . . . ?
C1C C1 C2 C8C -6.5(17) . . . . ?
C8 C1 C2 C8C -3.2(5) . . . . ?
C7C C1 C2 C8C 7.3(4) . . . . ?
Si1 C1 C2 C8C 125.3(5) . . . . ?
Al1 C1 C2 C8C -139.0(5) . . . . ?
C1 C2 C3 C7C -23.0(14) . . . . ?
C10 C2 C3 C7C 158.3(13) . . . . ?
C8C C2 C3 C7C -21.7(10) . . . . ?
C7C C2 C3 C6C -48.6(16) . . . . ?
C1 C2 C3 C6C -72(2) . . . . ?
C10 C2 C3 C6C 109.7(19) . . . . ?
C8C C2 C3 C6C -70.3(19) . . . . ?
C7C C2 C3 C9 20.9(11) . . . . ?
C1 C2 C3 C9 -2.1(6) . . . . ?
C10 C2 C3 C9 179.2(4) . . . . ?
C8C C2 C3 C9 -0.8(4) . . . . ?
C7C C2 C3 C11 -159.9(16) . . . . ?
C1 C2 C3 C11 177.1(5) . . . . ?
C10 C2 C3 C11 -1.7(8) . . . . ?
C8C C2 C3 C11 178.4(7) . . . . ?
C7C C2 C3 C8C 21.7(10) . . . . ?
C1 C2 C3 C8C -1.3(5) . . . . ?
C10 C2 C3 C8C 180.0(6) . . . . ?
C5C C4 C5 C4C 72(2) . . . . ?
C9 C4 C5 C4C -83.4(19) . . . . ?
C12 C4 C5 C4C 90.3(19) . . . . ?
C9C C4 C5 C4C -79.1(19) . . . . ?
C6C C4 C5 C4C -62(2) . . . . ?
C4C C4 C5 C6 83.4(19) . . . . ?
C5C C4 C5 C6 155.7(12) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C12 C4 C5 C6 173.7(5) . . . . ?
C9C C4 C5 C6 4.3(3) . . . . ?
C6C C4 C5 C6 21.7(14) . . . . ?
C4C C4 C5 C13 -95.9(19) . . . . ?
C5C C4 C5 C13 -23.5(12) . . . . ?
C9 C4 C5 C13 -179.2(5) . . . . ?
C12 C4 C5 C13 -5.5(6) . . . . ?
C9C C4 C5 C13 -174.9(6) . . . . ?
C6C C4 C5 C13 -157.5(15) . . . . ?
C4C C4 C5 C9C 79.1(19) . . . . ?
C5C C4 C5 C9C 151.4(13) . . . . ?
C9 C4 C5 C9C -4.3(3) . . . . ?
C12 C4 C5 C9C 169.4(6) . . . . ?
C6C C4 C5 C9C 17.4(14) . . . . ?
C4C C5 C6 C3C 16.0(14) . . . . ?
C4 C5 C6 C3C 2.6(12) . . . . ?
C13 C5 C6 C3C -178.2(13) . . . . ?
C9C C5 C6 C3C 7.1(12) . . . . ?
C4C C5 C6 C7 13.4(7) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C13 C5 C6 C7 179.2(5) . . . . ?
C9C C5 C6 C7 4.6(4) . . . . ?
C4C C5 C6 C9C 8.9(6) . . . . ?
C4 C5 C6 C9C -4.6(4) . . . . ?
C13 C5 C6 C9C 174.7(6) . . . . ?
C4C C5 C6 C14 -174.4(9) . . . . ?
C4 C5 C6 C14 172.1(6) . . . . ?
C13 C5 C6 C14 -8.7(7) . . . . ?
C9C C5 C6 C14 176.7(7) . . . . ?
C4 C5 C6 C4C -13.4(7) . . . . ?
C13 C5 C6 C4C 165.8(9) . . . . ?
C9C C5 C6 C4C -8.9(6) . . . . ?
C5 C6 C7 C3C 174(3) . . . . ?
C9C C6 C7 C3C 180(3) . . . . ?
C14 C6 C7 C3C 2(3) . . . . ?
C4C C6 C7 C3C 180(3) . . . . ?
C3C C6 C7 C2C 3(3) . . . . ?
C5 C6 C7 C2C 177.1(11) . . . . ?
C9C C6 C7 C2C -177.6(12) . . . . ?
C14 C6 C7 C2C 4.9(12) . . . . ?
C4C C6 C7 C2C -177.3(11) . . . . ?
C3C C6 C7 C9C -180(3) . . . . ?
C5 C6 C7 C9C -5.3(4) . . . . ?
C14 C6 C7 C9C -177.5(7) . . . . ?
C4C C6 C7 C9C 0.2(4) . . . . ?
C3C C6 C7 C8 -174(3) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C9C C6 C7 C8 5.3(4) . . . . ?
C14 C6 C7 C8 -172.2(5) . . . . ?
C4C C6 C7 C8 5.6(3) . . . . ?
C3C C6 C7 C15 7(2) . . . . ?
C5 C6 C7 C15 -178.7(4) . . . . ?
C9C C6 C7 C15 -173.4(6) . . . . ?
C14 C6 C7 C15 9.1(6) . . . . ?
C4C C6 C7 C15 -173.1(4) . . . . ?
C3C C6 C7 C8C -176(3) . . . . ?
C5 C6 C7 C8C -1.4(4) . . . . ?
C9C C6 C7 C8C 3.9(3) . . . . ?
C14 C6 C7 C8C -173.6(6) . . . . ?
C4C C6 C7 C8C 4.2(5) . . . . ?
C3C C6 C7 C1C -179(100) . . . . ?
C5 C6 C7 C1C -4.8(12) . . . . ?
C9C C6 C7 C1C 0.5(12) . . . . ?
C14 C6 C7 C1C -177.0(13) . . . . ?
C4C C6 C7 C1C 0.8(13) . . . . ?
C3C C7 C8 C9C -14(4) . . . . ?
C2C C7 C8 C9C 175.9(9) . . . . ?
C6 C7 C8 C9C -5.9(5) . . . . ?
C15 C7 C8 C9C 172.7(7) . . . . ?
C8C C7 C8 C9C 9(4) . . . . ?
C1C C7 C8 C9C 172.2(7) . . . . ?
C3C C7 C8 C1C 174(4) . . . . ?
C2C C7 C8 C1C 3.7(7) . . . . ?
C9C C7 C8 C1C -172.2(7) . . . . ?
C6 C7 C8 C1C -178.1(5) . . . . ?
C15 C7 C8 C1C 0.5(5) . . . . ?
C8C C7 C8 C1C -163(4) . . . . ?
C3C C7 C8 C9 -8(4) . . . . ?
C2C C7 C8 C9 -178.2(7) . . . . ?
C9C C7 C8 C9 5.9(5) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C15 C7 C8 C9 178.6(4) . . . . ?
C8C C7 C8 C9 15(4) . . . . ?
C1C C7 C8 C9 178.1(5) . . . . ?
C3C C7 C8 C1 171(4) . . . . ?
C2C C7 C8 C1 0.6(7) . . . . ?
C9C C7 C8 C1 -175.3(7) . . . . ?
C6 C7 C8 C1 178.8(4) . . . . ?
C15 C7 C8 C1 -2.6(4) . . . . ?
C8C C7 C8 C1 -166(4) . . . . ?
C1C C7 C8 C1 -3.1(4) . . . . ?
C3C C7 C8 C7C -13(4) . . . . ?
C2C C7 C8 C7C 176.2(13) . . . . ?
C9C C7 C8 C7C 0.3(10) . . . . ?
C6 C7 C8 C7C -5.6(10) . . . . ?
C15 C7 C8 C7C 173.1(11) . . . . ?
C8C C7 C8 C7C 9(3) . . . . ?
C1C C7 C8 C7C 172.5(12) . . . . ?
C3C C7 C8 C2C 171(4) . . . . ?
C9C C7 C8 C2C -175.9(9) . . . . ?
C6 C7 C8 C2C 178.2(7) . . . . ?
C15 C7 C8 C2C -3.1(7) . . . . ?
C8C C7 C8 C2C -167(4) . . . . ?
C1C C7 C8 C2C -3.7(7) . . . . ?
C2C C7 C8 C3C -171(4) . . . . ?
C9C C7 C8 C3C 14(4) . . . . ?
C6 C7 C8 C3C 8(4) . . . . ?
C15 C7 C8 C3C -174(4) . . . . ?
C8C C7 C8 C3C 23(5) . . . . ?
C1C C7 C8 C3C -174(4) . . . . ?
C8C C1 C8 C1C 170.4(17) . . . . ?
C2 C1 C8 C1C -178.6(7) . . . . ?
C7C C1 C8 C1C 173.8(7) . . . . ?
Si1 C1 C8 C1C 52.6(6) . . . . ?
Al1 C1 C8 C1C -42.4(6) . . . . ?
C1C C1 C8 C9 -176.6(6) . . . . ?
C8C C1 C8 C9 -6.2(15) . . . . ?
C2 C1 C8 C9 4.8(4) . . . . ?
C7C C1 C8 C9 -2.8(3) . . . . ?
Si1 C1 C8 C9 -123.9(2) . . . . ?
Al1 C1 C8 C9 141.0(2) . . . . ?
C1C C1 C8 C7 4.5(6) . . . . ?
C8C C1 C8 C7 174.9(17) . . . . ?
C2 C1 C8 C7 -174.1(3) . . . . ?
C7C C1 C8 C7 178.3(5) . . . . ?
Si1 C1 C8 C7 57.2(4) . . . . ?
Al1 C1 C8 C7 -37.9(4) . . . . ?
C1C C1 C8 C7C -173.8(7) . . . . ?
C8C C1 C8 C7C -3.4(13) . . . . ?
C2 C1 C8 C7C 7.6(4) . . . . ?
Si1 C1 C8 C7C -121.2(4) . . . . ?
Al1 C1 C8 C7C 143.8(4) . . . . ?
C1C C1 C8 C2C 4.9(7) . . . . ?
C8C C1 C8 C2C 175.2(17) . . . . ?
C2 C1 C8 C2C -173.8(4) . . . . ?
C7C C1 C8 C2C 178.7(5) . . . . ?
Si1 C1 C8 C2C 57.5(4) . . . . ?
Al1 C1 C8 C2C -37.6(5) . . . . ?
C1C C1 C8 C3C 6.1(9) . . . . ?
C8C C1 C8 C3C 176.5(19) . . . . ?
C2 C1 C8 C3C -172.5(7) . . . . ?
C7C C1 C8 C3C 179.9(9) . . . . ?
Si1 C1 C8 C3C 58.7(8) . . . . ?
Al1 C1 C8 C3C -36.3(8) . . . . ?
C9C C8 C9 C8C -167(3) . . . . ?
C1C C8 C9 C8C 4(2) . . . . ?
C7 C8 C9 C8C -172(2) . . . . ?
C1 C8 C9 C8C 9(2) . . . . ?
C7C C8 C9 C8C 4.8(18) . . . . ?
C2C C8 C9 C8C -174(3) . . . . ?
C3C C8 C9 C8C -173(2) . . . . ?
C9C C8 C9 C7C -171.4(8) . . . . ?
C1C C8 C9 C7C -1.0(10) . . . . ?
C7 C8 C9 C7C -176.8(6) . . . . ?
C1 C8 C9 C7C 4.1(5) . . . . ?
C2C C8 C9 C7C -179.3(12) . . . . ?
C3C C8 C9 C7C -177.8(8) . . . . ?
C1C C8 C9 C9C 170.4(12) . . . . ?
C7 C8 C9 C9C -5.5(4) . . . . ?
C1 C8 C9 C9C 175.5(6) . . . . ?
C7C C8 C9 C9C 171.4(8) . . . . ?
C2C C8 C9 C9C -8.0(10) . . . . ?
C3C C8 C9 C9C -6.5(6) . . . . ?
C9C C8 C9 C4 5.5(4) . . . . ?
C1C C8 C9 C4 175.9(10) . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C1 C8 C9 C4 -179.0(3) . . . . ?
C7C C8 C9 C4 176.8(6) . . . . ?
C2C C8 C9 C4 -2.5(9) . . . . ?
C3C C8 C9 C4 -1.0(5) . . . . ?
C9C C8 C9 C3 178.3(6) . . . . ?
C1C C8 C9 C3 -11.3(10) . . . . ?
C7 C8 C9 C3 172.8(3) . . . . ?
C1 C8 C9 C3 -6.2(4) . . . . ?
C7C C8 C9 C3 -10.4(6) . . . . ?
C2C C8 C9 C3 170.3(10) . . . . ?
C3C C8 C9 C3 171.8(5) . . . . ?
C9C C8 C9 C6C -161.2(10) . . . . ?
C1C C8 C9 C6C 9.2(13) . . . . ?
C7 C8 C9 C6C -166.7(9) . . . . ?
C1 C8 C9 C6C 14.3(9) . . . . ?
C7C C8 C9 C6C 10.1(7) . . . . ?
C2C C8 C9 C6C -169.2(12) . . . . ?
C3C C8 C9 C6C -167.7(9) . . . . ?
C9C C8 C9 C4C -1.4(4) . . . . ?
C1C C8 C9 C4C 168.9(10) . . . . ?
C7 C8 C9 C4C -6.9(4) . . . . ?
C1 C8 C9 C4C 174.1(4) . . . . ?
C7C C8 C9 C4C 169.9(6) . . . . ?
C2C C8 C9 C4C -9.4(11) . . . . ?
C3C C8 C9 C4C -7.9(6) . . . . ?
C9C C8 C9 C5C -11.2(10) . . . . ?
C1C C8 C9 C5C 159.2(12) . . . . ?
C7 C8 C9 C5C -16.7(9) . . . . ?
C1 C8 C9 C5C 164.3(9) . . . . ?
C7C C8 C9 C5C 160.2(10) . . . . ?
C2C C8 C9 C5C -19.2(14) . . . . ?
C3C C8 C9 C5C -17.7(11) . . . . ?
C4C C4 C9 C8C -22.1(16) . . . . ?
C5C C4 C9 C8C -164.3(9) . . . . ?
C5 C4 C9 C8C 2.9(8) . . . . ?
C12 C4 C9 C8C -170.6(9) . . . . ?
C9C C4 C9 C8C -1.8(6) . . . . ?
C6C C4 C9 C8C -171.1(10) . . . . ?
C4C C4 C9 C7C 148.9(14) . . . . ?
C5C C4 C9 C7C 6.7(13) . . . . ?
C5 C4 C9 C7C 173.9(11) . . . . ?
C12 C4 C9 C7C 0.4(12) . . . . ?
C9C C4 C9 C7C 169.3(12) . . . . ?
C6C C4 C9 C7C -0.1(9) . . . . ?
C4C C4 C9 C9C -20.4(11) . . . . ?
C5C C4 C9 C9C -162.5(8) . . . . ?
C5 C4 C9 C9C 4.7(4) . . . . ?
C12 C4 C9 C9C -168.9(6) . . . . ?
C6C C4 C9 C9C -169.4(6) . . . . ?
C4C C4 C9 C8 -25.1(12) . . . . ?
C5C C4 C9 C8 -167.2(7) . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C12 C4 C9 C8 -173.6(5) . . . . ?
C9C C4 C9 C8 -4.7(4) . . . . ?
C6C C4 C9 C8 -174.1(4) . . . . ?
C4C C4 C9 C3 164.1(14) . . . . ?
C5C C4 C9 C3 22.0(7) . . . . ?
C5 C4 C9 C3 -170.8(4) . . . . ?
C12 C4 C9 C3 15.6(5) . . . . ?
C9C C4 C9 C3 -175.5(6) . . . . ?
C6C C4 C9 C3 15.1(5) . . . . ?
C4C C4 C9 C6C 149.0(14) . . . . ?
C5C C4 C9 C6C 6.9(5) . . . . ?
C5 C4 C9 C6C 174.1(4) . . . . ?
C12 C4 C9 C6C 0.5(5) . . . . ?
C9C C4 C9 C6C 169.4(6) . . . . ?
C5C C4 C9 C4C -142.1(18) . . . . ?
C5 C4 C9 C4C 25.1(12) . . . . ?
C12 C4 C9 C4C -148.5(14) . . . . ?
C9C C4 C9 C4C 20.4(11) . . . . ?
C6C C4 C9 C4C -149.0(14) . . . . ?
C4C C4 C9 C5C 142.1(18) . . . . ?
C5 C4 C9 C5C 167.2(7) . . . . ?
C12 C4 C9 C5C -6.4(6) . . . . ?
C9C C4 C9 C5C 162.5(8) . . . . ?
C6C C4 C9 C5C -6.9(5) . . . . ?
C7C C3 C9 C8C 28.8(13) . . . . ?
C6C C3 C9 C8C 163.8(8) . . . . ?
C2 C3 C9 C8C 1.3(6) . . . . ?
C11 C3 C9 C8C -177.8(8) . . . . ?
C6C C3 C9 C7C 135.0(19) . . . . ?
C2 C3 C9 C7C -27.5(14) . . . . ?
C11 C3 C9 C7C 153.4(19) . . . . ?
C8C C3 C9 C7C -28.8(13) . . . . ?
C7C C3 C9 C9C 37(2) . . . . ?
C6C C3 C9 C9C 171.7(15) . . . . ?
C2 C3 C9 C9C 9.2(17) . . . . ?
C11 C3 C9 C9C -169.9(14) . . . . ?
C8C C3 C9 C9C 7.9(12) . . . . ?
C7C C3 C9 C8 32.7(16) . . . . ?
C6C C3 C9 C8 167.7(5) . . . . ?
C2 C3 C9 C8 5.2(5) . . . . ?
C11 C3 C9 C8 -173.9(5) . . . . ?
C8C C3 C9 C8 3.9(6) . . . . ?
C7C C3 C9 C4 -155.6(16) . . . . ?
C6C C3 C9 C4 -20.7(6) . . . . ?
C2 C3 C9 C4 176.9(3) . . . . ?
C11 C3 C9 C4 -2.3(7) . . . . ?
C8C C3 C9 C4 175.6(7) . . . . ?
C7C C3 C9 C6C -135.0(19) . . . . ?
C2 C3 C9 C6C -162.5(7) . . . . ?
C11 C3 C9 C6C 18.4(6) . . . . ?
C8C C3 C9 C6C -163.8(8) . . . . ?
C7C C3 C9 C4C -147.8(15) . . . . ?
C6C C3 C9 C4C -12.8(10) . . . . ?
C2 C3 C9 C4C -175.3(7) . . . . ?
C11 C3 C9 C4C 5.6(12) . . . . ?
C8C C3 C9 C4C -176.6(10) . . . . ?
C7C C3 C9 C5C -143.1(16) . . . . ?
C6C C3 C9 C5C -8.1(4) . . . . ?
C2 C3 C9 C5C -170.6(5) . . . . ?
C11 C3 C9 C5C 10.3(7) . . . . ?
C8C C3 C9 C5C -171.8(6) . . . . ?
C8C C1 C1C C8 -2.9(5) . . . . ?
C2 C1 C1C C8 3.8(19) . . . . ?
C7C C1 C1C C8 -6.3(7) . . . . ?
Si1 C1 C1C C8 -133.3(4) . . . . ?
Al1 C1 C1C C8 142.5(4) . . . . ?
C8C C1 C1C C2C -25(3) . . . . ?
C2 C1 C1C C2C -18(4) . . . . ?
C8 C1 C1C C2C -22(3) . . . . ?
C7C C1 C1C C2C -29(3) . . . . ?
Si1 C1 C1C C2C -155(3) . . . . ?
Al1 C1 C1C C2C 120(3) . . . . ?
C2 C1 C1C C8C 6.7(18) . . . . ?
C8 C1 C1C C8C 2.9(5) . . . . ?
C7C C1 C1C C8C -3.4(5) . . . . ?
Si1 C1 C1C C8C -130.4(5) . . . . ?
Al1 C1 C1C C8C 145.4(5) . . . . ?
C8C C1 C1C C7 -6.2(8) . . . . ?
C2 C1 C1C C7 1(2) . . . . ?
C8 C1 C1C C7 -3.3(5) . . . . ?
C7C C1 C1C C7 -9.6(11) . . . . ?
Si1 C1 C1C C7 -136.6(8) . . . . ?
Al1 C1 C1C C7 139.2(8) . . . . ?
C8C C1 C1C Si1 130.4(5) . . . . ?
C2 C1 C1C Si1 137.1(17) . . . . ?
C8 C1 C1C Si1 133.3(4) . . . . ?
C7C C1 C1C Si1 126.9(5) . . . . ?
Al1 C1 C1C Si1 -84.20(19) . . . . ?
C8C C1 C1C Al1 -145.4(5) . . . . ?
C2 C1 C1C Al1 -138.7(17) . . . . ?
C8 C1 C1C Al1 -142.5(4) . . . . ?
C7C C1 C1C Al1 -148.9(5) . . . . ?
Si1 C1 C1C Al1 84.20(19) . . . . ?
C9C C8 C1C C1 172.6(9) . . . . ?
C9 C8 C1C C1 7.0(12) . . . . ?
C7 C8 C1C C1 -176.5(5) . . . . ?
C7C C8 C1C C1 6.4(7) . . . . ?
C2C C8 C1C C1 -173.8(8) . . . . ?
C3C C8 C1C C1 -175.8(6) . . . . ?
C9C C8 C1C C2C -13.6(12) . . . . ?
C9 C8 C1C C2C -179.1(8) . . . . ?
C7 C8 C1C C2C -2.7(5) . . . . ?
C1 C8 C1C C2C 173.8(8) . . . . ?
C7C C8 C1C C2C -179.8(6) . . . . ?
C3C C8 C1C C2C -2.0(7) . . . . ?
C9C C8 C1C C8C 163(2) . . . . ?
C9 C8 C1C C8C -2.7(15) . . . . ?
C7 C8 C1C C8C 173.7(17) . . . . ?
C1 C8 C1C C8C -9.8(17) . . . . ?
C7C C8 C1C C8C -3.4(13) . . . . ?
C2C C8 C1C C8C 176.4(17) . . . . ?
C3C C8 C1C C8C 174.4(18) . . . . ?
C9C C8 C1C C7 -10.8(10) . . . . ?
C9 C8 C1C C7 -176.4(9) . . . . ?
C1 C8 C1C C7 176.5(5) . . . . ?
C7C C8 C1C C7 -177.1(5) . . . . ?
C2C C8 C1C C7 2.7(5) . . . . ?
C3C C8 C1C C7 0.7(4) . . . . ?
C9C C8 C1C Si1 114.2(10) . . . . ?
C9 C8 C1C Si1 -51.3(13) . . . . ?
C7 C8 C1C Si1 125.1(6) . . . . ?
C1 C8 C1C Si1 -58.4(5) . . . . ?
C7C C8 C1C Si1 -52.0(9) . . . . ?
C2C C8 C1C Si1 127.8(9) . . . . ?
C3C C8 C1C Si1 125.8(7) . . . . ?
C9C C8 C1C Al1 -130.0(10) . . . . ?
C9 C8 C1C Al1 64.4(13) . . . . ?
C7 C8 C1C Al1 -119.2(7) . . . . ?
C1 C8 C1C Al1 57.4(7) . . . . ?
C7C C8 C1C Al1 63.7(9) . . . . ?
C2C C8 C1C Al1 -116.5(9) . . . . ?
C3C C8 C1C Al1 -118.5(8) . . . . ?
C3C C7 C1C C1 -168(5) . . . . ?
C2C C7 C1C C1 -171.2(12) . . . . ?
C9C C7 C1C C1 10.8(10) . . . . ?
C6 C7 C1C C1 10.3(19) . . . . ?
C8 C7 C1C C1 4.3(6) . . . . ?
C15 C7 C1C C1 -175.2(9) . . . . ?
C8C C7 C1C C1 6.2(8) . . . . ?
C3C C7 C1C C8 -172(5) . . . . ?
C2C C7 C1C C8 -175.5(9) . . . . ?
C9C C7 C1C C8 6.5(6) . . . . ?
C6 C7 C1C C8 6.0(15) . . . . ?
C15 C7 C1C C8 -179.5(4) . . . . ?
C8C C7 C1C C8 1.9(5) . . . . ?
C3C C7 C1C C2C 3(5) . . . . ?
C9C C7 C1C C2C -178.1(9) . . . . ?
C6 C7 C1C C2C -178.6(14) . . . . ?
C8 C7 C1C C2C 175.5(9) . . . . ?
C15 C7 C1C C2C -4.1(8) . . . . ?
C8C C7 C1C C2C 177.3(10) . . . . ?
C3C C7 C1C C8C -174(5) . . . . ?
C2C C7 C1C C8C -177.3(10) . . . . ?
C9C C7 C1C C8C 4.6(4) . . . . ?
C6 C7 C1C C8C 4.1(13) . . . . ?
C8 C7 C1C C8C -1.9(5) . . . . ?
C15 C7 C1C C8C 178.6(6) . . . . ?
C3C C7 C1C Si1 87(5) . . . . ?
C2C C7 C1C Si1 83.5(10) . . . . ?
C9C C7 C1C Si1 -94.5(8) . . . . ?
C6 C7 C1C Si1 -95.0(14) . . . . ?
C8 C7 C1C Si1 -101.0(8) . . . . ?
C15 C7 C1C Si1 79.5(7) . . . . ?
C8C C7 C1C Si1 -99.1(8) . . . . ?
C3C C7 C1C Al1 -56(5) . . . . ?
C2C C7 C1C Al1 -58.6(10) . . . . ?
C9C C7 C1C Al1 123.3(8) . . . . ?
C6 C7 C1C Al1 122.8(10) . . . . ?
C8 C7 C1C Al1 116.8(9) . . . . ?
C15 C7 C1C Al1 -62.7(7) . . . . ?
C8C C7 C1C Al1 118.7(9) . . . . ?
C9C C7 C2C C3C -177(3) . . . . ?
C6 C7 C2C C3C -1.7(16) . . . . ?
C8 C7 C2C C3C 175.8(17) . . . . ?
C15 C7 C2C C3C -11(2) . . . . ?
C8C C7 C2C C3C 176.9(18) . . . . ?
C1C C7 C2C C3C 179.0(17) . . . . ?
C3C C7 C2C C1C -179.0(17) . . . . ?
C9C C7 C2C C1C 4.1(19) . . . . ?
C6 C7 C2C C1C 179.3(6) . . . . ?
C8 C7 C2C C1C -3.2(6) . . . . ?
C15 C7 C2C C1C 170(2) . . . . ?
C8C C7 C2C C1C -2.0(7) . . . . ?
C3C C7 C2C C10C 0(3) . . . . ?
C9C C7 C2C C10C -177.3(13) . . . . ?
C6 C7 C2C C10C -2(3) . . . . ?
C8 C7 C2C C10C 175.5(18) . . . . ?
C15 C7 C2C C10C -11.0(10) . . . . ?
C8C C7 C2C C10C 176.6(17) . . . . ?
C1C C7 C2C C10C 179(2) . . . . ?
C3C C7 C2C C8 -175.8(17) . . . . ?
C9C C7 C2C C8 7.2(15) . . . . ?
C6 C7 C2C C8 -177.5(9) . . . . ?
C15 C7 C2C C8 173.5(15) . . . . ?
C8C C7 C2C C8 1.1(4) . . . . ?
C1C C7 C2C C8 3.2(6) . . . . ?
C1 C1C C2C C7 25(3) . . . . ?
C8 C1C C2C C7 3.4(7) . . . . ?
C8C C1C C2C C7 2.4(9) . . . . ?
Si1 C1C C2C C7 -126.7(7) . . . . ?
Al1 C1C C2C C7 140.9(7) . . . . ?
C1 C1C C2C C3C 25(4) . . . . ?
C8 C1C C2C C3C 3.0(10) . . . . ?
C8C C1C C2C C3C 2.0(11) . . . . ?
C7 C1C C2C C3C -0.4(7) . . . . ?
Si1 C1C C2C C3C -127.1(9) . . . . ?
Al1 C1C C2C C3C 140.5(8) . . . . ?
C1 C1C C2C C10C -154(3) . . . . ?
C8 C1C C2C C10C -175.7(10) . . . . ?
C8C C1C C2C C10C -176.7(10) . . . . ?
C7 C1C C2C C10C -179.1(15) . . . . ?
Si1 C1C C2C C10C 54.2(13) . . . . ?
Al1 C1C C2C C10C -38.2(12) . . . . ?
C1 C1C C2C C8 22(3) . . . . ?
C8C C1C C2C C8 -1.0(5) . . . . ?
C7 C1C C2C C8 -3.4(7) . . . . ?
Si1 C1C C2C C8 -130.1(8) . . . . ?
Al1 C1C C2C C8 137.5(8) . . . . ?
C9C C8 C2C C7 -3.4(7) . . . . ?
C1C C8 C2C C7 -175.3(9) . . . . ?
C9 C8 C2C C7 3.7(14) . . . . ?
C1 C8 C2C C7 -179.6(5) . . . . ?
C7C C8 C2C C7 -174.6(18) . . . . ?
C3C C8 C2C C7 1.7(7) . . . . ?
C9C C8 C2C C3C -5.1(8) . . . . ?
C1C C8 C2C C3C -177.0(10) . . . . ?
C9 C8 C2C C3C 2.0(13) . . . . ?
C7 C8 C2C C3C -1.7(7) . . . . ?
C1 C8 C2C C3C 178.8(7) . . . . ?
C7C C8 C2C C3C -176(2) . . . . ?
C9C C8 C2C C1C 171.9(8) . . . . ?
C9 C8 C2C C1C 179.0(9) . . . . ?
C7 C8 C2C C1C 175.3(9) . . . . ?
C1 C8 C2C C1C -4.2(6) . . . . ?
C7C C8 C2C C1C 1(2) . . . . ?
C3C C8 C2C C1C 177.0(10) . . . . ?
C9C C8 C2C C10C -173(4) . . . . ?
C1C C8 C2C C10C 15(4) . . . . ?
C9 C8 C2C C10C -166(3) . . . . ?
C7 C8 C2C C10C -169(4) . . . . ?
C1 C8 C2C C10C 11(4) . . . . ?
C7C C8 C2C C10C 16(5) . . . . ?
C3C C8 C2C C10C -168(4) . . . . ?
C2C C7 C3C C6 -178.2(16) . . . . ?
C9C C7 C3C C6 0(3) . . . . ?
C8 C7 C3C C6 12(5) . . . . ?
C15 C7 C3C C6 -174(2) . . . . ?
C8C C7 C3C C6 8(5) . . . . ?
C1C C7 C3C C6 179(3) . . . . ?
C9C C7 C3C C2C 178.6(13) . . . . ?
C6 C7 C3C C2C 178.2(16) . . . . ?
C8 C7 C3C C2C -170(4) . . . . ?
C15 C7 C3C C2C 4.4(10) . . . . ?
C8C C7 C3C C2C -174(4) . . . . ?
C1C C7 C3C C2C -3(4) . . . . ?
C2C C7 C3C C9C -178.6(13) . . . . ?
C6 C7 C3C C9C 0(3) . . . . ?
C8 C7 C3C C9C 11(3) . . . . ?
C15 C7 C3C C9C -174.2(6) . . . . ?
C8C C7 C3C C9C 7(3) . . . . ?
C1C C7 C3C C9C 179(100) . . . . ?
C2C C7 C3C C8 170(4) . . . . ?
C9C C7 C3C C8 -11(3) . . . . ?
C6 C7 C3C C8 -12(5) . . . . ?
C15 C7 C3C C8 175(3) . . . . ?
C8C C7 C3C C8 -3.7(8) . . . . ?
C1C C7 C3C C8 168(8) . . . . ?
C5 C6 C3C C7 -7(3) . . . . ?
C9C C6 C3C C7 0(2) . . . . ?
C14 C6 C3C C7 -178(2) . . . . ?
C4C C6 C3C C7 0(3) . . . . ?
C7 C6 C3C C9C 0(2) . . . . ?
C5 C6 C3C C9C -7.0(12) . . . . ?
C14 C6 C3C C9C -177.8(6) . . . . ?
C4C C6 C3C C9C 0.2(6) . . . . ?
C7 C6 C3C C11C 177(3) . . . . ?
C5 C6 C3C C11C 170.0(13) . . . . ?
C9C C6 C3C C11C 177.0(10) . . . . ?
C14 C6 C3C C11C -0.8(13) . . . . ?
C4C C6 C3C C11C 177.2(10) . . . . ?
C7 C6 C3C C8 3.8(18) . . . . ?
C5 C6 C3C C8 -3.5(16) . . . . ?
C9C C6 C3C C8 3.5(6) . . . . ?
C14 C6 C3C C8 -174.3(7) . . . . ?
C4C C6 C3C C8 3.7(11) . . . . ?
C1C C2C C3C C7 1.1(18) . . . . ?
C10C C2C C3C C7 179.8(18) . . . . ?
C8 C2C C3C C7 3.3(13) . . . . ?
C7 C2C C3C C9C 1.3(11) . . . . ?
C1C C2C C3C C9C 2.4(13) . . . . ?
C10C C2C C3C C9C -178.9(10) . . . . ?
C8 C2C C3C C9C 4.6(7) . . . . ?
C7 C2C C3C C11C -177(3) . . . . ?
C1C C2C C3C C11C -176.0(13) . . . . ?
C10C C2C C3C C11C 3(2) . . . . ?
C8 C2C C3C C11C -173.8(15) . . . . ?
C7 C2C C3C C8 -3.3(13) . . . . ?
C1C C2C C3C C8 -2.2(7) . . . . ?
C10C C2C C3C C8 176.5(12) . . . . ?
C9C C8 C3C C7 165(4) . . . . ?
C1C C8 C3C C7 -6(4) . . . . ?
C9 C8 C3C C7 173(3) . . . . ?
C1 C8 C3C C7 -10(4) . . . . ?
C7C C8 C3C C7 170(3) . . . . ?
C2C C8 C3C C7 -8(3) . . . . ?
C9C C8 C3C C6 -5.1(9) . . . . ?
C1C C8 C3C C6 -176.0(10) . . . . ?
C9 C8 C3C C6 2.5(12) . . . . ?
C7 C8 C3C C6 -170(5) . . . . ?
C1 C8 C3C C6 179.8(6) . . . . ?
C7C C8 C3C C6 0(2) . . . . ?
C2C C8 C3C C6 -178.4(14) . . . . ?
C9C C8 C3C C2C 173.3(10) . . . . ?
C1C C8 C3C C2C 2.4(8) . . . . ?
C9 C8 C3C C2C -179.1(6) . . . . ?
C7 C8 C3C C2C 8(3) . . . . ?
C1 C8 C3C C2C -1.8(11) . . . . ?
C7C C8 C3C C2C 178.0(11) . . . . ?
C1C C8 C3C C9C -170.9(8) . . . . ?
C9 C8 C3C C9C 7.6(7) . . . . ?
C7 C8 C3C C9C -165(4) . . . . ?
C1 C8 C3C C9C -175.1(8) . . . . ?
C7C C8 C3C C9C 4.7(14) . . . . ?
C2C C8 C3C C9C -173.3(10) . . . . ?
C9C C8 C3C C11C -28(4) . . . . ?
C1C C8 C3C C11C 162(4) . . . . ?
C9 C8 C3C C11C -20(5) . . . . ?
C7 C8 C3C C11C 167(8) . . . . ?
C1 C8 C3C C11C 157(4) . . . . ?
C7C C8 C3C C11C -23(5) . . . . ?
C2C C8 C3C C11C 159(5) . . . . ?
C5C C4 C4C C5 -132.9(19) . . . . ?
C9 C4 C4C C5 108.4(16) . . . . ?
C12 C4 C4C C5 -101.8(19) . . . . ?
C9C C4 C4C C5 89.3(19) . . . . ?
C6C C4 C4C C5 158.5(9) . . . . ?
C5 C4 C4C C5C 132.9(19) . . . . ?
C9 C4 C4C C5C -119(2) . . . . ?
C12 C4 C4C C5C 31.1(10) . . . . ?
C9C C4 C4C C5C -137.8(13) . . . . ?
C6C C4 C4C C5C -69(2) . . . . ?
C5C C4 C4C C9C 137.8(13) . . . . ?
C5 C4 C4C C9C -89.3(19) . . . . ?
C9 C4 C4C C9C 19.1(10) . . . . ?
C12 C4 C4C C9C 168.9(6) . . . . ?
C6C C4 C4C C9C 69.2(19) . . . . ?
C5C C4 C4C C12C -71(3) . . . . ?
C5 C4 C4C C12C 61.9(19) . . . . ?
C9 C4 C4C C12C 170.2(12) . . . . ?
C12 C4 C4C C12C -40(2) . . . . ?
C9C C4 C4C C12C 151(2) . . . . ?
C6C C4 C4C C12C -139.7(14) . . . . ?
C5C C4 C4C C9 119(2) . . . . ?
C5 C4 C4C C9 -108.4(16) . . . . ?
C12 C4 C4C C9 149.8(13) . . . . ?
C9C C4 C4C C9 -19.1(10) . . . . ?
C6C C4 C4C C9 50.1(13) . . . . ?
C5C C4 C4C C6 166.7(5) . . . . ?
C5 C4 C4C C6 -60(2) . . . . ?
C9 C4 C4C C6 47.9(19) . . . . ?
C12 C4 C4C C6 -162.2(8) . . . . ?
C9C C4 C4C C6 28.9(11) . . . . ?
C6C C4 C4C C6 98(2) . . . . ?
C6 C5 C4C C4 -103.2(18) . . . . ?
C13 C5 C4C C4 91.1(19) . . . . ?
C9C C5 C4C C4 -94.7(19) . . . . ?
C4 C5 C4C C5C -59.1(19) . . . . ?
C6 C5 C4C C5C -162.3(12) . . . . ?
C13 C5 C4C C5C 31.9(19) . . . . ?
C9C C5 C4C C5C -153.8(15) . . . . ?
C4 C5 C4C C9C 94.7(19) . . . . ?
C6 C5 C4C C9C -8.5(5) . . . . ?
C13 C5 C4C C9C -174.3(6) . . . . ?
C4 C5 C4C C12C -101(2) . . . . ?
C6 C5 C4C C12C 155.7(12) . . . . ?
C13 C5 C4C C12C -10.1(12) . . . . ?
C9C C5 C4C C12C 164.2(10) . . . . ?
C4 C5 C4C C9 76(2) . . . . ?
C6 C5 C4C C9 -27.0(13) . . . . ?
C13 C5 C4C C9 167.2(7) . . . . ?
C9C C5 C4C C9 -18.5(9) . . . . ?
C4 C5 C4C C6 103.2(18) . . . . ?
C13 C5 C4C C6 -165.7(9) . . . . ?
C9C C5 C4C C6 8.5(5) . . . . ?
C8C C9 C4C C4 162.1(13) . . . . ?
C7C C9 C4C C4 -54(2) . . . . ?
C9C C9 C4C C4 156.2(13) . . . . ?
C8 C9 C4C C4 157.6(11) . . . . ?
C3 C9 C4C C4 -21.9(19) . . . . ?
C6C C9 C4C C4 -31.4(14) . . . . ?
C5C C9 C4C C4 -28.1(13) . . . . ?
C8C C9 C4C C5 29.0(14) . . . . ?
C7C C9 C4C C5 173.0(17) . . . . ?
C9C C9 C4C C5 23.2(11) . . . . ?
C8 C9 C4C C5 24.6(12) . . . . ?
C4 C9 C4C C5 -133(2) . . . . ?
C3 C9 C4C C5 -154.9(7) . . . . ?
C6C C9 C4C C5 -164.5(10) . . . . ?
C5C C9 C4C C5 -161.2(10) . . . . ?
C8C C9 C4C C5C -169.8(7) . . . . ?
C7C C9 C4C C5C -25.9(16) . . . . ?
C9C C9 C4C C5C -175.7(3) . . . . ?
C8 C9 C4C C5C -174.2(4) . . . . ?
C4 C9 C4C C5C 28.1(13) . . . . ?
C3 C9 C4C C5C 6.2(8) . . . . ?
C6C C9 C4C C5C -3.3(2) . . . . ?
C8C C9 C4C C9C 5.9(4) . . . . ?
C7C C9 C4C C9C 149.8(19) . . . . ?
C8 C9 C4C C9C 1.4(4) . . . . ?
C4 C9 C4C C9C -156.2(13) . . . . ?
C3 C9 C4C C9C -178.1(9) . . . . ?
C6C C9 C4C C9C 172.4(5) . . . . ?
C5C C9 C4C C9C 175.7(3) . . . . ?
C8C C9 C4C C6 12.8(8) . . . . ?
C7C C9 C4C C6 156.7(17) . . . . ?
C9C C9 C4C C6 6.9(5) . . . . ?
C8 C9 C4C C6 8.4(4) . . . . ?
C4 C9 C4C C6 -149.3(15) . . . . ?
C3 C9 C4C C6 -171.2(6) . . . . ?
C6C C9 C4C C6 179.3(4) . . . . ?
C5C C9 C4C C6 -177.4(4) . . . . ?
C4C C4 C5C C6C -135.1(14) . . . . ?
C5 C4 C5C C6C -166.9(7) . . . . ?
C9 C4 C5C C6C -7.7(5) . . . . ?
C12 C4 C5C C6C 161.6(14) . . . . ?
C9C C4 C5C C6C -31.8(14) . . . . ?
C5 C4 C5C C4C -31.8(10) . . . . ?
C9 C4 C5C C4C 127.4(18) . . . . ?
C12 C4 C5C C4C -63(2) . . . . ?
C9C C4 C5C C4C 103(2) . . . . ?
C6C C4 C5C C4C 135.1(14) . . . . ?
C4C C4 C5C C13C 53(3) . . . . ?
C5 C4 C5C C13C 21(2) . . . . ?
C9 C4 C5C C13C -180.0(13) . . . . ?
C12 C4 C5C C13C -10.6(12) . . . . ?
C9C C4 C5C C13C 156.0(11) . . . . ?
C6C C4 C5C C13C -172.2(16) . . . . ?
C4C C4 C5C C9 -127.4(17) . . . . ?
C5 C4 C5C C9 -159.1(10) . . . . ?
C12 C4 C5C C9 169.4(10) . . . . ?
C9C C4 C5C C9 -24.0(10) . . . . ?
C6C C4 C5C C9 7.7(5) . . . . ?
C5 C4C C5C C4 100(3) . . . . ?
C9C C4C C5C C4 -50.0(16) . . . . ?
C12C C4C C5C C4 129(2) . . . . ?
C9 C4C C5C C4 -46.0(15) . . . . ?
C6 C4C C5C C4 -36.3(16) . . . . ?
C4 C4C C5C C6C 50.0(16) . . . . ?
C5 C4C C5C C6C 149.7(18) . . . . ?
C9C C4C C5C C6C 0.0 . . . . ?
C12C C4C C5C C6C 179.2(10) . . . . ?
C9 C4C C5C C6C 4.0(3) . . . . ?
C6 C4C C5C C6C 13.7(14) . . . . ?
C4 C4C C5C C13C -135(2) . . . . ?
C5 C4C C5C C13C -35.0(17) . . . . ?
C9C C4C C5C C13C 175.3(11) . . . . ?
C12C C4C C5C C13C -5.5(12) . . . . ?
C9 C4C C5C C13C 179.3(11) . . . . ?
C6 C4C C5C C13C -171.0(17) . . . . ?
C4 C4C C5C C9 46.0(15) . . . . ?
C5 C4C C5C C9 145.7(18) . . . . ?
C9C C4C C5C C9 -4.0(3) . . . . ?
C12C C4C C5C C9 175.2(10) . . . . ?
C6 C4C C5C C9 9.7(14) . . . . ?
C8C C9 C5C C4 52(2) . . . . ?
C7C C9 C5C C4 -176.2(7) . . . . ?
C9C C9 C5C C4 16.5(7) . . . . ?
C8 C9 C5C C4 25.5(13) . . . . ?
C3 C9 C5C C4 -163.6(5) . . . . ?
C6C C9 C5C C4 -171.2(6) . . . . ?
C4C C9 C5C C4 13.0(6) . . . . ?
C8C C9 C5C C6C -137(2) . . . . ?
C7C C9 C5C C6C -5.0(3) . . . . ?
C9C C9 C5C C6C -172.3(5) . . . . ?
C8 C9 C5C C6C -163.3(9) . . . . ?
C4 C9 C5C C6C 171.2(6) . . . . ?
C3 C9 C5C C6C 7.6(4) . . . . ?
C4C C9 C5C C6C -175.8(3) . . . . ?
C8C C9 C5C C4C 39(2) . . . . ?
C7C C9 C5C C4C 170.9(6) . . . . ?
C9C C9 C5C C4C 3.5(2) . . . . ?
C8 C9 C5C C4C 12.6(8) . . . . ?
C4 C9 C5C C4C -13.0(6) . . . . ?
C3 C9 C5C C4C -176.5(4) . . . . ?
C6C C9 C5C C4C 175.8(3) . . . . ?
C7C C3 C6C C5C 45(2) . . . . ?
C2 C3 C6C C5C 90(2) . . . . ?
C9 C3 C6C C5C 14.6(7) . . . . ?
C11 C3 C6C C5C -149.3(9) . . . . ?
C8C C3 C6C C5C 24.1(11) . . . . ?
C2 C3 C6C C7C 44.8(15) . . . . ?
C9 C3 C6C C7C -30.9(14) . . . . ?
C11 C3 C6C C7C 165.2(13) . . . . ?
C8C C3 C6C C7C -21.4(9) . . . . ?
C7C C3 C6C C9 30.9(14) . . . . ?
C2 C3 C6C C9 76(2) . . . . ?
C11 C3 C6C C9 -163.9(5) . . . . ?
C8C C3 C6C C9 9.5(5) . . . . ?
C7C C3 C6C C14C -152.7(12) . . . . ?
C2 C3 C6C C14C -107.9(19) . . . . ?
C9 C3 C6C C14C 176.4(8) . . . . ?
C11 C3 C6C C14C 12.6(7) . . . . ?
C8C C3 C6C C14C -174.0(7) . . . . ?
C7C C3 C6C C4 42.3(16) . . . . ?
C2 C3 C6C C4 87(2) . . . . ?
C9 C3 C6C C4 11.5(3) . . . . ?
C11 C3 C6C C4 -152.4(7) . . . . ?
C8C C3 C6C C4 21.0(7) . . . . ?
C4 C5C C6C C3 -6.3(11) . . . . ?
C4C C5C C6C C3 -18.2(8) . . . . ?
C13C C5C C6C C3 166.6(13) . . . . ?
C9 C5C C6C C3 -13.9(7) . . . . ?
C4 C5C C6C C7C 12.0(6) . . . . ?
C4C C5C C6C C7C 0.0 . . . . ?
C13C C5C C6C C7C -175.2(11) . . . . ?
C9 C5C C6C C7C 4.3(3) . . . . ?
C4 C5C C6C C9 7.6(5) . . . . ?
C4C C5C C6C C9 -4.3(3) . . . . ?
C13C C5C C6C C9 -179.5(11) . . . . ?
C4 C5C C6C C14C -165.2(11) . . . . ?
C4C C5C C6C C14C -177.2(9) . . . . ?
C13C C5C C6C C14C 7.6(13) . . . . ?
C9 C5C C6C C14C -172.8(10) . . . . ?
C4C C5C C6C C4 -12.0(6) . . . . ?
C13C C5C C6C C4 172.9(15) . . . . ?
C9 C5C C6C C4 -7.6(5) . . . . ?
C8C C9 C6C C3 -24.8(12) . . . . ?
C7C C9 C6C C3 -15.4(7) . . . . ?
C9C C9 C6C C3 -174.0(11) . . . . ?
C8 C9 C6C C3 -26.9(11) . . . . ?
C4 C9 C6C C3 164.7(5) . . . . ?
C4C C9 C6C C3 172.9(5) . . . . ?
C5C C9 C6C C3 169.7(6) . . . . ?
C8C C9 C6C C5C 165.5(9) . . . . ?
C7C C9 C6C C5C 174.9(3) . . . . ?
C9C C9 C6C C5C 16.3(11) . . . . ?
C8 C9 C6C C5C 163.4(9) . . . . ?
C4 C9 C6C C5C -5.1(4) . . . . ?
C3 C9 C6C C5C -169.7(6) . . . . ?
C4C C9 C6C C5C 3.2(2) . . . . ?
C8C C9 C6C C7C -9.4(6) . . . . ?
C9C C9 C6C C7C -158.6(14) . . . . ?
C8 C9 C6C C7C -11.5(8) . . . . ?
C4 C9 C6C C7C -179.9(5) . . . . ?
C3 C9 C6C C7C 15.4(7) . . . . ?
C4C C9 C6C C7C -171.7(6) . . . . ?
C5C C9 C6C C7C -174.9(3) . . . . ?
C8C C9 C6C C14C -38(4) . . . . ?
C7C C9 C6C C14C -29(3) . . . . ?
C9C C9 C6C C14C 173(3) . . . . ?
C8 C9 C6C C14C -40(4) . . . . ?
C4 C9 C6C C14C 151(3) . . . . ?
C3 C9 C6C C14C -13(3) . . . . ?
C4C C9 C6C C14C 160(3) . . . . ?
C5C C9 C6C C14C 156(3) . . . . ?
C8C C9 C6C C4 170.5(10) . . . . ?
C7C C9 C6C C4 179.9(5) . . . . ?
C9C C9 C6C C4 21.4(11) . . . . ?
C8 C9 C6C C4 168.5(8) . . . . ?
C3 C9 C6C C4 -164.7(5) . . . . ?
C4C C9 C6C C4 8.3(4) . . . . ?
C5C C9 C6C C4 5.1(4) . . . . ?
C6C C3 C7C C9 -41.5(16) . . . . ?
C2 C3 C7C C9 151.6(14) . . . . ?
C11 C3 C7C C9 -81(3) . . . . ?
C8C C3 C7C C9 51.5(13) . . . . ?
C6C C3 C7C C2 167.0(5) . . . . ?
C9 C3 C7C C2 -151.6(14) . . . . ?
C11 C3 C7C C2 127(3) . . . . ?
C8C C3 C7C C2 -100.0(19) . . . . ?
C6C C3 C7C C8C -93(2) . . . . ?
C2 C3 C7C C8C 100.0(19) . . . . ?
C9 C3 C7C C8C -51.5(13) . . . . ?
C11 C3 C7C C8C -133(3) . . . . ?
C2 C3 C7C C6C -167.0(5) . . . . ?
C9 C3 C7C C6C 41.5(16) . . . . ?
C11 C3 C7C C6C -40(2) . . . . ?
C8C C3 C7C C6C 93(2) . . . . ?
C6C C3 C7C C15C 153.2(11) . . . . ?
C2 C3 C7C C15C -13.7(9) . . . . ?
C9 C3 C7C C15C -165.3(10) . . . . ?
C11 C3 C7C C15C 114(3) . . . . ?
C8C C3 C7C C15C -113.8(17) . . . . ?
C6C C3 C7C C8 -93(2) . . . . ?
C2 C3 C7C C8 100(2) . . . . ?
C9 C3 C7C C8 -51.5(14) . . . . ?
C11 C3 C7C C8 -133(3) . . . . ?
C8C C3 C7C C8 0.0(4) . . . . ?
C6C C3 C7C C1 -170.3(8) . . . . ?
C2 C3 C7C C1 22.7(11) . . . . ?
C9 C3 C7C C1 -129(2) . . . . ?
C11 C3 C7C C1 150.0(19) . . . . ?
C8C C3 C7C C1 -77(2) . . . . ?
C8C C9 C7C C3 -150.4(14) . . . . ?
C9C C9 C7C C3 -160.4(12) . . . . ?
C8 C9 C7C C3 -149.1(16) . . . . ?
C4 C9 C7C C3 36(2) . . . . ?
C6C C9 C7C C3 36.1(16) . . . . ?
C4C C9 C7C C3 61(3) . . . . ?
C5C C9 C7C C3 40.4(17) . . . . ?
C8C C9 C7C C2 -23.2(17) . . . . ?
C9C C9 C7C C2 -33(2) . . . . ?
C8 C9 C7C C2 -21.9(14) . . . . ?
C4 C9 C7C C2 163.4(7) . . . . ?
C3 C9 C7C C2 127(3) . . . . ?
C6C C9 C7C C2 163.3(14) . . . . ?
C4C C9 C7C C2 -171.5(12) . . . . ?
C5C C9 C7C C2 167.6(12) . . . . ?
C9C C9 C7C C8C -10.0(6) . . . . ?
C8 C9 C7C C8C 1.3(5) . . . . ?
C4 C9 C7C C8C -173.5(13) . . . . ?
C3 C9 C7C C8C 150.4(14) . . . . ?
C6C C9 C7C C8C -173.6(4) . . . . ?
C4C C9 C7C C8C -148(2) . . . . ?
C5C C9 C7C C8C -169.2(7) . . . . ?
C8C C9 C7C C6C 173.6(4) . . . . ?
C9C C9 C7C C6C 163.6(11) . . . . ?
C8 C9 C7C C6C 174.9(4) . . . . ?
C4 C9 C7C C6C 0.1(10) . . . . ?
C3 C9 C7C C6C -36.1(16) . . . . ?
C4C C9 C7C C6C 25.3(16) . . . . ?
C5C C9 C7C C6C 4.4(3) . . . . ?
C8C C9 C7C C15C -51(4) . . . . ?
C9C C9 C7C C15C -61(4) . . . . ?
C8 C9 C7C C15C -50(4) . . . . ?
C4 C9 C7C C15C 136(3) . . . . ?
C3 C9 C7C C15C 99(4) . . . . ?
C6C C9 C7C C15C 136(4) . . . . ?
C4C C9 C7C C15C 161(3) . . . . ?
C5C C9 C7C C15C 140(3) . . . . ?
C8C C9 C7C C8 -1.3(5) . . . . ?
C9C C9 C7C C8 -11.3(10) . . . . ?
C4 C9 C7C C8 -174.8(9) . . . . ?
C3 C9 C7C C8 149.1(16) . . . . ?
C6C C9 C7C C8 -174.9(4) . . . . ?
C4C C9 C7C C8 -149.6(17) . . . . ?
C5C C9 C7C C8 -170.5(5) . . . . ?
C8C C9 C7C C1 -4.3(7) . . . . ?
C9C C9 C7C C1 -14.3(13) . . . . ?
C8 C9 C7C C1 -3.0(4) . . . . ?
C4 C9 C7C C1 -177.8(7) . . . . ?
C3 C9 C7C C1 146.0(18) . . . . ?
C6C C9 C7C C1 -177.9(4) . . . . ?
C4C C9 C7C C1 -152.7(15) . . . . ?
C5C C9 C7C C1 -173.6(4) . . . . ?
C1 C2 C7C C3 158.8(13) . . . . ?
C10 C2 C7C C3 -32.0(19) . . . . ?
C8C C2 C7C C3 151.4(14) . . . . ?
C3 C2 C7C C9 -134(2) . . . . ?
C1 C2 C7C C9 25.0(15) . . . . ?
C10 C2 C7C C9 -165.8(10) . . . . ?
C8C C2 C7C C9 17.6(13) . . . . ?
C3 C2 C7C C8C -151.4(14) . . . . ?
C1 C2 C7C C8C 7.4(4) . . . . ?
C10 C2 C7C C8C 176.6(9) . . . . ?
C3 C2 C7C C6C 18.7(9) . . . . ?
C1 C2 C7C C6C 177.5(10) . . . . ?
C10 C2 C7C C6C -13.3(18) . . . . ?
C8C C2 C7C C6C 170.1(11) . . . . ?
C3 C2 C7C C15C 31(2) . . . . ?
C1 C2 C7C C15C -170.1(18) . . . . ?
C10 C2 C7C C15C -0.9(14) . . . . ?
C8C C2 C7C C15C -177.5(17) . . . . ?
C3 C2 C7C C8 -150.4(16) . . . . ?
C1 C2 C7C C8 8.4(5) . . . . ?
C10 C2 C7C C8 177.6(8) . . . . ?
C8C C2 C7C C8 1.1(4) . . . . ?
C3 C2 C7C C1 -158.8(13) . . . . ?
C10 C2 C7C C1 169.2(11) . . . . ?
C8C C2 C7C C1 -7.4(4) . . . . ?
C5C C6C C7C C3 -146.1(15) . . . . ?
C9 C6C C7C C3 -140.4(18) . . . . ?
C14C C6C C7C C3 31.1(14) . . . . ?
C4 C6C C7C C3 -140.5(15) . . . . ?
C3 C6C C7C C9 140.4(18) . . . . ?
C5C C6C C7C C9 -5.7(4) . . . . ?
C14C C6C C7C C9 171.6(10) . . . . ?
C4 C6C C7C C9 0.0(4) . . . . ?
C3 C6C C7C C2 -22.5(10) . . . . ?
C5C C6C C7C C2 -168.6(12) . . . . ?
C9 C6C C7C C2 -163.0(15) . . . . ?
C14C C6C C7C C2 8.6(13) . . . . ?
C4 C6C C7C C2 -163.0(11) . . . . ?
C3 C6C C7C C8C 146.1(15) . . . . ?
C5C C6C C7C C8C 0.0 . . . . ?
C9 C6C C7C C8C 5.7(4) . . . . ?
C14C C6C C7C C8C 177.2(9) . . . . ?
C4 C6C C7C C8C 5.6(3) . . . . ?
C3 C6C C7C C15C -28.5(12) . . . . ?
C5C C6C C7C C15C -174.7(10) . . . . ?
C9 C6C C7C C15C -169.0(12) . . . . ?
C14C C6C C7C C15C 2.6(11) . . . . ?
C4 C6C C7C C15C -169.0(9) . . . . ?
C3 C6C C7C C8 144.9(18) . . . . ?
C5C C6C C7C C8 -1.2(4) . . . . ?
C9 C6C C7C C8 4.5(3) . . . . ?
C14C C6C C7C C8 176.1(9) . . . . ?
C4 C6C C7C C8 4.4(5) . . . . ?
C3 C6C C7C C1 149(3) . . . . ?
C5C C6C C7C C1 3(2) . . . . ?
C9 C6C C7C C1 8.9(19) . . . . ?
C14C C6C C7C C1 -180(2) . . . . ?
C4 C6C C7C C1 9(2) . . . . ?
C9C C8 C7C C3 77(2) . . . . ?
C1C C8 C7C C3 -111.8(19) . . . . ?
C9 C8 C7C C3 68.7(19) . . . . ?
C7 C8 C7C C3 76(3) . . . . ?
C1 C8 C7C C3 -107(2) . . . . ?
C2C C8 C7C C3 -112(2) . . . . ?
C3C C8 C7C C3 73(3) . . . . ?
C9C C8 C7C C9 7.9(7) . . . . ?
C1C C8 C7C C9 179.5(5) . . . . ?
C7 C8 C7C C9 7.6(14) . . . . ?
C1 C8 C7C C9 -175.9(5) . . . . ?
C2C C8 C7C C9 178.9(19) . . . . ?
C3C C8 C7C C9 4.3(15) . . . . ?
C9C C8 C7C C2 175.0(6) . . . . ?
C1C C8 C7C C2 -13.4(8) . . . . ?
C9 C8 C7C C2 167.1(9) . . . . ?
C7 C8 C7C C2 174.7(7) . . . . ?
C1 C8 C7C C2 -8.8(5) . . . . ?
C2C C8 C7C C2 -14(2) . . . . ?
C3C C8 C7C C2 171.3(11) . . . . ?
C9C C8 C7C C8C -104(12) . . . . ?
C1C C8 C7C C8C 67(12) . . . . ?
C9 C8 C7C C8C -112(12) . . . . ?
C7 C8 C7C C8C -105(12) . . . . ?
C1 C8 C7C C8C 72(12) . . . . ?
C2C C8 C7C C8C 67(11) . . . . ?
C3C C8 C7C C8C -108(12) . . . . ?
C9C C8 C7C C6C 2.4(9) . . . . ?
C1C C8 C7C C6C 174.0(5) . . . . ?
C9 C8 C7C C6C -5.6(4) . . . . ?
C7 C8 C7C C6C 2.1(14) . . . . ?
C1 C8 C7C C6C 178.6(5) . . . . ?
C2C C8 C7C C6C 173.4(19) . . . . ?
C3C C8 C7C C6C -1.3(16) . . . . ?
C9C C8 C7C C15C 175.7(9) . . . . ?
C1C C8 C7C C15C -12.7(12) . . . . ?
C9 C8 C7C C15C 167.8(12) . . . . ?
C7 C8 C7C C15C 175.4(9) . . . . ?
C1 C8 C7C C15C -8.1(9) . . . . ?
C2C C8 C7C C15C -13(3) . . . . ?
C3C C8 C7C C15C 172.1(12) . . . . ?
C9C C8 C7C C1 -176.2(6) . . . . ?
C1C C8 C7C C1 -4.6(5) . . . . ?
C9 C8 C7C C1 175.9(5) . . . . ?
C7 C8 C7C C1 -176.5(10) . . . . ?
C2C C8 C7C C1 -5(2) . . . . ?
C3C C8 C7C C1 -179.9(13) . . . . ?
C7C C9 C8C C9C -173.4(4) . . . . ?
C8 C9 C8C C9C 12(2) . . . . ?
C4 C9 C8C C9C 1.8(6) . . . . ?
C3 C9 C8C C9C 177.1(5) . . . . ?
C6C C9 C8C C9C -164.9(10) . . . . ?
C4C C9 C8C C9C -5.1(3) . . . . ?
C5C C9 C8C C9C -38(2) . . . . ?
C9C C9 C8C C7C 173.4(4) . . . . ?
C8 C9 C8C C7C -175.0(19) . . . . ?
C4 C9 C8C C7C 175.2(10) . . . . ?
C3 C9 C8C C7C -9.5(5) . . . . ?
C6C C9 C8C C7C 8.6(6) . . . . ?
C4C C9 C8C C7C 168.3(8) . . . . ?
C5C C9 C8C C7C 135(2) . . . . ?
C7C C9 C8C C1 9.5(16) . . . . ?
C9C C9 C8C C1 -177.1(12) . . . . ?
C8 C9 C8C C1 -166(3) . . . . ?
C4 C9 C8C C1 -175.3(7) . . . . ?
C3 C9 C8C C1 0.0(13) . . . . ?
C6C C9 C8C C1 18(2) . . . . ?
C4C C9 C8C C1 177.8(10) . . . . ?
C5C C9 C8C C1 144.8(16) . . . . ?
C7C C9 C8C C7 -179.3(4) . . . . ?
C9C C9 C8C C7 -5.9(7) . . . . ?
C8 C9 C8C C7 5.7(16) . . . . ?
C4 C9 C8C C7 -4.1(12) . . . . ?
C3 C9 C8C C7 171.2(6) . . . . ?
C6C C9 C8C C7 -170.8(6) . . . . ?
C4C C9 C8C C7 -11.0(9) . . . . ?
C5C C9 C8C C7 -44(3) . . . . ?
C7C C9 C8C C3 9.5(5) . . . . ?
C9C C9 C8C C3 -177.1(5) . . . . ?
C8 C9 C8C C3 -166(2) . . . . ?
C4 C9 C8C C3 -175.3(7) . . . . ?
C6C C9 C8C C3 18.0(9) . . . . ?
C4C C9 C8C C3 177.8(7) . . . . ?
C5C C9 C8C C3 145(2) . . . . ?
C7C C9 C8C C2 8.6(7) . . . . ?
C9C C9 C8C C2 -177.9(4) . . . . ?
C8 C9 C8C C2 -166(2) . . . . ?
C4 C9 C8C C2 -176.2(4) . . . . ?
C3 C9 C8C C2 -0.8(4) . . . . ?
C6C C9 C8C C2 17.2(11) . . . . ?
C4C C9 C8C C2 177.0(5) . . . . ?
C5C C9 C8C C2 144(2) . . . . ?
C3 C7C C8C C9 67.9(18) . . . . ?
C2 C7C C8C C9 166.3(11) . . . . ?
C6C C7C C8C C9 -7.0(5) . . . . ?
C15C C7C C8C C9 167.6(12) . . . . ?
C8 C7C C8C C9 67(11) . . . . ?
C1 C7C C8C C9 174.1(10) . . . . ?
C3 C7C C8C C9C 74.9(19) . . . . ?
C9 C7C C8C C9C 7.0(5) . . . . ?
C2 C7C C8C C9C 173.3(7) . . . . ?
C6C C7C C8C C9C 0.0 . . . . ?
C15C C7C C8C C9C 174.6(10) . . . . ?
C8 C7C C8C C9C 74(12) . . . . ?
C1 C7C C8C C9C -179.0(7) . . . . ?
C3 C7C C8C C1 -106(2) . . . . ?
C9 C7C C8C C1 -174.1(10) . . . . ?
C2 C7C C8C C1 -7.7(4) . . . . ?
C6C C7C C8C C1 179.0(7) . . . . ?
C15C C7C C8C C1 -6.5(8) . . . . ?
C8 C7C C8C C1 -107(12) . . . . ?
C3 C7C C8C C1C -110(2) . . . . ?
C9 C7C C8C C1C -177.7(12) . . . . ?
C2 C7C C8C C1C -11.3(7) . . . . ?
C6C C7C C8C C1C 175.4(9) . . . . ?
C15C C7C C8C C1C -10.1(10) . . . . ?
C8 C7C C8C C1C -111(12) . . . . ?
C1 C7C C8C C1C -3.6(5) . . . . ?
C3 C7C C8C C7 70(2) . . . . ?
C9 C7C C8C C7 2.2(14) . . . . ?
C2 C7C C8C C7 168.6(19) . . . . ?
C6C C7C C8C C7 -4.8(16) . . . . ?
C15C C7C C8C C7 169.8(19) . . . . ?
C8 C7C C8C C7 69(11) . . . . ?
C1 C7C C8C C7 176(2) . . . . ?
C9 C7C C8C C3 -67.9(18) . . . . ?
C2 C7C C8C C3 98(2) . . . . ?
C6C C7C C8C C3 -74.9(19) . . . . ?
C15C C7C C8C C3 100(2) . . . . ?
C8 C7C C8C C3 -1(11) . . . . ?
C1 C7C C8C C3 106(2) . . . . ?
C3 C7C C8C C2 -98(2) . . . . ?
C9 C7C C8C C2 -166.3(11) . . . . ?
C6C C7C C8C C2 -173.3(7) . . . . ?
C15C C7C C8C C2 1.2(8) . . . . ?
C8 C7C C8C C2 -99(12) . . . . ?
C1 C7C C8C C2 7.7(4) . . . . ?
C1C C1 C8C C9 176.5(15) . . . . ?
C2 C1 C8C C9 -1.1(13) . . . . ?
C8 C1 C8C C9 168(3) . . . . ?
C7C C1 C8C C9 -7.6(13) . . . . ?
Si1 C1 C8C C9 -120.6(12) . . . . ?
Al1 C1 C8C C9 127.7(11) . . . . ?
C1C C1 C8C C9C 2.2(13) . . . . ?
C2 C1 C8C C9C -175.4(12) . . . . ?
C8 C1 C8C C9C -6.2(8) . . . . ?
C7C C1 C8C C9C 178.1(12) . . . . ?
Si1 C1 C8C C9C 65.1(14) . . . . ?
Al1 C1 C8C C9C -46.6(15) . . . . ?
C1C C1 C8C C7C -175.8(6) . . . . ?
C2 C1 C8C C7C 6.5(4) . . . . ?
C8 C1 C8C C7C 175.7(16) . . . . ?
Si1 C1 C8C C7C -113.0(4) . . . . ?
Al1 C1 C8C C7C 135.3(5) . . . . ?
C2 C1 C8C C1C -177.6(6) . . . . ?
C8 C1 C8C C1C -8.4(15) . . . . ?
C7C C1 C8C C1C 175.8(6) . . . . ?
Si1 C1 C8C C1C 62.9(6) . . . . ?
Al1 C1 C8C C1C -48.8(7) . . . . ?
C1C C1 C8C C7 5.3(7) . . . . ?
C2 C1 C8C C7 -172.4(6) . . . . ?
C8 C1 C8C C7 -3.2(10) . . . . ?
C7C C1 C8C C7 -178.9(6) . . . . ?
Si1 C1 C8C C7 68.2(6) . . . . ?
Al1 C1 C8C C7 -43.5(8) . . . . ?
C1C C1 C8C C3 176.5(7) . . . . ?
C2 C1 C8C C3 -1.1(4) . . . . ?
C8 C1 C8C C3 168.1(18) . . . . ?
C7C C1 C8C C3 -7.6(4) . . . . ?
Si1 C1 C8C C3 -120.6(4) . . . . ?
Al1 C1 C8C C3 127.7(4) . . . . ?
C1C C1 C8C C2 177.6(6) . . . . ?
C8 C1 C8C C2 169.2(15) . . . . ?
C7C C1 C8C C2 -6.5(4) . . . . ?
Si1 C1 C8C C2 -119.5(4) . . . . ?
Al1 C1 C8C C2 128.8(6) . . . . ?
C1 C1C C8C C9C -178.9(6) . . . . ?
C8 C1C C8C C9C -9.6(14) . . . . ?
C2C C1C C8C C9C -5.9(8) . . . . ?
C7 C1C C8C C9C -4.3(4) . . . . ?
Si1 C1C C8C C9C 128.3(5) . . . . ?
Al1 C1C C8C C9C -134.7(5) . . . . ?
C1 C1C C8C C7C 5.4(8) . . . . ?
C8 C1C C8C C7C 175(2) . . . . ?
C2C C1C C8C C7C 178.3(7) . . . . ?
C7 C1C C8C C7C 180.0(7) . . . . ?
Si1 C1C C8C C7C -47.4(9) . . . . ?
Al1 C1C C8C C7C 49.6(10) . . . . ?
C8 C1C C8C C1 169.3(19) . . . . ?
C2C C1C C8C C1 172.9(9) . . . . ?
C7 C1C C8C C1 174.6(7) . . . . ?
Si1 C1C C8C C1 -52.8(5) . . . . ?
Al1 C1C C8C C1 44.2(6) . . . . ?
C1 C1C C8C C7 -174.6(7) . . . . ?
C8 C1C C8C C7 -5.3(14) . . . . ?
C2C C1C C8C C7 -1.6(6) . . . . ?
Si1 C1C C8C C7 132.6(5) . . . . ?
Al1 C1C C8C C7 -130.4(6) . . . . ?
C1 C1C C8C C3 -4.7(9) . . . . ?
C8 C1C C8C C3 165(2) . . . . ?
C2C C1C C8C C3 168.3(8) . . . . ?
C7 C1C C8C C3 169.9(10) . . . . ?
Si1 C1C C8C C3 -57.5(10) . . . . ?
Al1 C1C C8C C3 39.5(12) . . . . ?
C1 C1C C8C C2 -1.8(5) . . . . ?
C8 C1C C8C C2 167.5(19) . . . . ?
C2C C1C C8C C2 171.2(6) . . . . ?
C7 C1C C8C C2 172.8(5) . . . . ?
Si1 C1C C8C C2 -54.6(6) . . . . ?
Al1 C1C C8C C2 42.4(7) . . . . ?
C3C C7 C8C C9 -2(4) . . . . ?
C2C C7 C8C C9 -175.8(8) . . . . ?
C9C C7 C8C C9 7.9(9) . . . . ?
C6 C7 C8C C9 3.2(9) . . . . ?
C8 C7 C8C C9 -162(5) . . . . ?
C15 C7 C8C C9 -179.7(5) . . . . ?
C1C C7 C8C C9 -178.0(10) . . . . ?
C3C C7 C8C C9C -10(3) . . . . ?
C2C C7 C8C C9C 176.3(8) . . . . ?
C6 C7 C8C C9C -4.7(4) . . . . ?
C8 C7 C8C C9C -170(4) . . . . ?
C15 C7 C8C C9C 172.4(7) . . . . ?
C1C C7 C8C C9C 174.1(5) . . . . ?
C3C C7 C8C C7C -4(4) . . . . ?
C2C C7 C8C C7C -177.7(17) . . . . ?
C9C C7 C8C C7C 6(2) . . . . ?
C6 C7 C8C C7C 1.3(19) . . . . ?
C8 C7 C8C C7C -164(6) . . . . ?
C15 C7 C8C C7C 178.4(15) . . . . ?
C1C C7 C8C C7C -179.9(19) . . . . ?
C3C C7 C8C C1 172(3) . . . . ?
C2C C7 C8C C1 -1.6(9) . . . . ?
C9C C7 C8C C1 -177.9(6) . . . . ?
C6 C7 C8C C1 177.4(4) . . . . ?
C8 C7 C8C C1 12(4) . . . . ?
C15 C7 C8C C1 -5.5(9) . . . . ?
C1C C7 C8C C1 -3.8(5) . . . . ?
C3C C7 C8C C1C 176(3) . . . . ?
C2C C7 C8C C1C 2.2(8) . . . . ?
C9C C7 C8C C1C -174.1(5) . . . . ?
C6 C7 C8C C1C -178.8(4) . . . . ?
C8 C7 C8C C1C 16(4) . . . . ?
C15 C7 C8C C1C -1.7(7) . . . . ?
C3C C7 C8C C3 18(4) . . . . ?
C2C C7 C8C C3 -156.1(17) . . . . ?
C9C C7 C8C C3 27.6(18) . . . . ?
C6 C7 C8C C3 23.0(19) . . . . ?
C8 C7 C8C C3 -143(6) . . . . ?
C15 C7 C8C C3 -160.0(14) . . . . ?
C1C C7 C8C C3 -158.3(19) . . . . ?
C3C C7 C8C C2 158(3) . . . . ?
C2C C7 C8C C2 -16.2(18) . . . . ?
C9C C7 C8C C2 167.5(14) . . . . ?
C6 C7 C8C C2 162.8(13) . . . . ?
C8 C7 C8C C2 -3(3) . . . . ?
C15 C7 C8C C2 -20.1(18) . . . . ?
C1C C7 C8C C2 -18.4(13) . . . . ?
C7C C3 C8C C9 -106.3(19) . . . . ?
C6C C3 C8C C9 -15.2(8) . . . . ?
C2 C3 C8C C9 -178.7(6) . . . . ?
C11 C3 C8C C9 6(2) . . . . ?
C7C C3 C8C C9C -109.3(18) . . . . ?
C6C C3 C8C C9C -18.2(9) . . . . ?
C2 C3 C8C C9C 178.3(5) . . . . ?
C9 C3 C8C C9C -3.0(5) . . . . ?
C11 C3 C8C C9C 3(2) . . . . ?
C6C C3 C8C C7C 91(2) . . . . ?
C2 C3 C8C C7C -72.4(19) . . . . ?
C9 C3 C8C C7C 106.3(19) . . . . ?
C11 C3 C8C C7C 112(3) . . . . ?
C7C C3 C8C C1 74(2) . . . . ?
C6C C3 C8C C1 164.8(6) . . . . ?
C2 C3 C8C C1 1.3(5) . . . . ?
C9 C3 C8C C1 180.0(8) . . . . ?
C11 C3 C8C C1 -174.0(17) . . . . ?
C7C C3 C8C C1C 77(2) . . . . ?
C6C C3 C8C C1C 167.9(9) . . . . ?
C2 C3 C8C C1C 4.4(9) . . . . ?
C9 C3 C8C C1C -176.9(12) . . . . ?
C11 C3 C8C C1C -170.9(15) . . . . ?
C7C C3 C8C C7 -130.4(19) . . . . ?
C6C C3 C8C C7 -39(2) . . . . ?
C2 C3 C8C C7 157.2(17) . . . . ?
C9 C3 C8C C7 -24.1(14) . . . . ?
C11 C3 C8C C7 -18(3) . . . . ?
C7C C3 C8C C2 72.4(19) . . . . ?
C6C C3 C8C C2 163.5(7) . . . . ?
C9 C3 C8C C2 178.7(6) . . . . ?
C11 C3 C8C C2 -175(2) . . . . ?
C1C C8 C9C C7 13.0(12) . . . . ?
C9 C8 C9C C7 -174.3(5) . . . . ?
C7C C8 C9C C7 -179.9(4) . . . . ?
C2C C8 C9C C7 2.4(5) . . . . ?
C3C C8 C9C C7 -2.1(5) . . . . ?
C1C C8 C9C C9 -172.7(9) . . . . ?
C7 C8 C9C C9 174.3(5) . . . . ?
C7C C8 C9C C9 -5.6(5) . . . . ?
C2C C8 C9C C9 176.7(4) . . . . ?
C3C C8 C9C C9 172.2(7) . . . . ?
C1C C8 C9C C8C -164(2) . . . . ?
C9 C8 C9C C8C 8.9(17) . . . . ?
C7 C8 C9C C8C -176.7(14) . . . . ?
C7C C8 C9C C8C 3.4(12) . . . . ?
C2C C8 C9C C8C -174.3(17) . . . . ?
C3C C8 C9C C8C -178.9(16) . . . . ?
C1C C8 C9C C4C -170.2(7) . . . . ?
C9 C8 C9C C4C 2.5(7) . . . . ?
C7 C8 C9C C4C 176.8(11) . . . . ?
C7C C8 C9C C4C -3.1(11) . . . . ?
C2C C8 C9C C4C 179.2(8) . . . . ?
C3C C8 C9C C4C 174.7(11) . . . . ?
C1C C8 C9C C6 19.6(16) . . . . ?
C9 C8 C9C C6 -167.7(10) . . . . ?
C7 C8 C9C C6 6.6(5) . . . . ?
C7C C8 C9C C6 -173.3(7) . . . . ?
C2C C8 C9C C6 9.0(9) . . . . ?
C3C C8 C9C C6 4.4(8) . . . . ?
C1C C8 C9C C3C 15.1(12) . . . . ?
C9 C8 C9C C3C -172.2(7) . . . . ?
C7 C8 C9C C3C 2.1(5) . . . . ?
C7C C8 C9C C3C -177.8(7) . . . . ?
C2C C8 C9C C3C 4.5(7) . . . . ?
C1C C8 C9C C4 -177.6(7) . . . . ?
C9 C8 C9C C4 -4.9(4) . . . . ?
C7 C8 C9C C4 169.4(9) . . . . ?
C7C C8 C9C C4 -10.5(9) . . . . ?
C2C C8 C9C C4 171.8(7) . . . . ?
C3C C8 C9C C4 167.3(10) . . . . ?
C1C C8 C9C C5 137(2) . . . . ?
C9 C8 C9C C5 -51(3) . . . . ?
C7 C8 C9C C5 124(3) . . . . ?
C7C C8 C9C C5 -56(3) . . . . ?
C2C C8 C9C C5 126(3) . . . . ?
C3C C8 C9C C5 121(3) . . . . ?
C3C C7 C9C C8 174.2(15) . . . . ?
C2C C7 C9C C8 -8.8(18) . . . . ?
C6 C7 C9C C8 174.4(5) . . . . ?
C8C C7 C9C C8 -1.0(4) . . . . ?
C1C C7 C9C C8 -5.5(5) . . . . ?
C3C C7 C9C C9 167.2(16) . . . . ?
C2C C7 C9C C9 -16(2) . . . . ?
C6 C7 C9C C9 167.5(10) . . . . ?
C8 C7 C9C C9 -6.9(6) . . . . ?
C8C C7 C9C C9 -7.9(9) . . . . ?
C1C C7 C9C C9 -12.4(10) . . . . ?
C3C C7 C9C C8C 175.2(16) . . . . ?
C2C C7 C9C C8C -7.8(16) . . . . ?
C6 C7 C9C C8C 175.4(4) . . . . ?
C8 C7 C9C C8C 1.0(4) . . . . ?
C1C C7 C9C C8C -4.5(4) . . . . ?
C3C C7 C9C C4C -1(2) . . . . ?
C2C C7 C9C C4C 176.1(14) . . . . ?
C6 C7 C9C C4C -0.8(12) . . . . ?
C8 C7 C9C C4C -175.2(16) . . . . ?
C8C C7 C9C C4C -176.2(13) . . . . ?
C1C C7 C9C C4C 179.4(12) . . . . ?
C3C C7 C9C C6 -0.2(16) . . . . ?
C2C C7 C9C C6 176.9(16) . . . . ?
C8 C7 C9C C6 -174.4(5) . . . . ?
C8C C7 C9C C6 -175.4(4) . . . . ?
C1C C7 C9C C6 -179.9(3) . . . . ?
C2C C7 C9C C3C 177(3) . . . . ?
C6 C7 C9C C3C 0.2(16) . . . . ?
C8 C7 C9C C3C -174.2(15) . . . . ?
C8C C7 C9C C3C -175.2(16) . . . . ?
C1C C7 C9C C3C -179.6(17) . . . . ?
C3C C7 C9C C4 40(3) . . . . ?
C2C C7 C9C C4 -143(2) . . . . ?
C6 C7 C9C C4 41(3) . . . . ?
C8 C7 C9C C4 -134(3) . . . . ?
C8C C7 C9C C4 -135(3) . . . . ?
C1C C7 C9C C4 -139(3) . . . . ?
C3C C7 C9C C5 4.4(17) . . . . ?
C2C C7 C9C C5 -178.6(14) . . . . ?
C6 C7 C9C C5 4.6(4) . . . . ?
C8 C7 C9C C5 -169.8(8) . . . . ?
C8C C7 C9C C5 -170.8(7) . . . . ?
C1C C7 C9C C5 -175.3(5) . . . . ?
C8C C9 C9C C8 3.8(7) . . . . ?
C7C C9 C9C C8 14.4(13) . . . . ?
C4 C9 C9C C8 -174.9(4) . . . . ?
C3 C9 C9C C8 -4.8(17) . . . . ?
C6C C9 C9C C8 162.0(10) . . . . ?
C4C C9 C9C C8 178.3(5) . . . . ?
C5C C9 C9C C8 174.9(4) . . . . ?
C8C C9 C9C C7 10.9(12) . . . . ?
C7C C9 C9C C7 21.5(18) . . . . ?
C8 C9 C9C C7 7.2(6) . . . . ?
C4 C9 C9C C7 -167.7(10) . . . . ?
C3 C9 C9C C7 2(2) . . . . ?
C6C C9 C9C C7 169.2(9) . . . . ?
C4C C9 C9C C7 -174.6(10) . . . . ?
C5C C9 C9C C7 -177.9(8) . . . . ?
C7C C9 C9C C8C 10.6(7) . . . . ?
C8 C9 C9C C8C -3.8(7) . . . . ?
C4 C9 C9C C8C -178.6(5) . . . . ?
C3 C9 C9C C8C -8.6(13) . . . . ?
C6C C9 C9C C8C 158.3(14) . . . . ?
C4C C9 C9C C8C 174.5(4) . . . . ?
C5C C9 C9C C8C 171.2(6) . . . . ?
C8C C9 C9C C4C -174.5(4) . . . . ?
C7C C9 C9C C4C -163.9(10) . . . . ?
C8 C9 C9C C4C -178.3(5) . . . . ?
C4 C9 C9C C4C 6.9(4) . . . . ?
C3 C9 C9C C4C 176.9(15) . . . . ?
C6C C9 C9C C4C -16.2(11) . . . . ?
C5C C9 C9C C4C -3.3(2) . . . . ?
C8C C9 C9C C6 151.8(19) . . . . ?
C7C C9 C9C C6 162.4(17) . . . . ?
C8 C9 C9C C6 148(2) . . . . ?
C4 C9 C9C C6 -27(2) . . . . ?
C3 C9 C9C C6 143.3(15) . . . . ?
C6C C9 C9C C6 -50(3) . . . . ?
C4C C9 C9C C6 -34(2) . . . . ?
C5C C9 C9C C6 -37(2) . . . . ?
C8C C9 C9C C3C 21.1(19) . . . . ?
C7C C9 C9C C3C 32(2) . . . . ?
C8 C9 C9C C3C 17.3(15) . . . . ?
C4 C9 C9C C3C -157.6(18) . . . . ?
C3 C9 C9C C3C 12(3) . . . . ?
C6C C9 C9C C3C 179.3(15) . . . . ?
C4C C9 C9C C3C -164.5(17) . . . . ?
C5C C9 C9C C3C -167.8(16) . . . . ?
C8C C9 C9C C4 178.6(5) . . . . ?
C7C C9 C9C C4 -170.8(10) . . . . ?
C8 C9 C9C C4 174.9(4) . . . . ?
C3 C9 C9C C4 170.1(14) . . . . ?
C6C C9 C9C C4 -23.1(12) . . . . ?
C4C C9 C9C C4 -6.9(4) . . . . ?
C5C C9 C9C C4 -10.2(5) . . . . ?
C8C C9 C9C C5 174.9(5) . . . . ?
C7C C9 C9C C5 -174.5(9) . . . . ?
C8 C9 C9C C5 171.1(7) . . . . ?
C4 C9 C9C C5 -3.8(3) . . . . ?
C3 C9 C9C C5 166.3(12) . . . . ?
C6C C9 C9C C5 -26.9(14) . . . . ?
C4C C9 C9C C5 -10.7(6) . . . . ?
C5C C9 C9C C5 -14.0(7) . . . . ?
C9 C8C C9C C8 -169(2) . . . . ?
C7C C8C C9C C8 -175.0(18) . . . . ?
C1 C8C C9C C8 7.2(10) . . . . ?
C1C C8C C9C C8 8.8(13) . . . . ?
C7 C8C C9C C8 3.0(13) . . . . ?
C3 C8C C9C C8 -166(2) . . . . ?
C2 C8C C9C C8 -163(3) . . . . ?
C9 C8C C9C C7 -171.9(9) . . . . ?
C7C C8C C9C C7 -178.0(6) . . . . ?
C1 C8C C9C C7 4.2(11) . . . . ?
C1C C8C C9C C7 5.8(5) . . . . ?
C3 C8C C9C C7 -169.3(8) . . . . ?
C2 C8C C9C C7 -166.2(16) . . . . ?
C7C C8C C9C C9 -6.1(4) . . . . ?
C1 C8C C9C C9 176.1(17) . . . . ?
C1C C8C C9C C9 177.7(10) . . . . ?
C7 C8C C9C C9 171.9(9) . . . . ?
C3 C8C C9C C9 2.6(4) . . . . ?
C2 C8C C9C C9 5.7(11) . . . . ?
C9 C8C C9C C4C 6.1(4) . . . . ?
C7C C8C C9C C4C 0.0 . . . . ?
C1 C8C C9C C4C -177.8(14) . . . . ?
C1C C8C C9C C4C -176.2(7) . . . . ?
C7 C8C C9C C4C 178.0(6) . . . . ?
C3 C8C C9C C4C 8.7(4) . . . . ?
C2 C8C C9C C4C 11.9(13) . . . . ?
C9 C8C C9C C6 -164.1(12) . . . . ?
C7C C8C C9C C6 -170.2(10) . . . . ?
C1 C8C C9C C6 12.0(17) . . . . ?
C1C C8C C9C C6 13.6(11) . . . . ?
C7 C8C C9C C6 7.8(7) . . . . ?
C3 C8C C9C C6 -161.5(9) . . . . ?
C2 C8C C9C C6 -158.3(14) . . . . ?
C9 C8C C9C C3C -170.1(9) . . . . ?
C7C C8C C9C C3C -176.2(7) . . . . ?
C1 C8C C9C C3C 6.1(14) . . . . ?
C1C C8C C9C C3C 7.6(8) . . . . ?
C7 C8C C9C C3C 1.8(6) . . . . ?
C3 C8C C9C C3C -167.5(8) . . . . ?
C2 C8C C9C C3C -164.3(14) . . . . ?
C9 C8C C9C C4 -1.1(4) . . . . ?
C7C C8C C9C C4 -7.3(4) . . . . ?
C1 C8C C9C C4 175.0(13) . . . . ?
C1C C8C C9C C4 176.6(7) . . . . ?
C7 C8C C9C C4 170.8(7) . . . . ?
C3 C8C C9C C4 1.4(6) . . . . ?
C2 C8C C9C C4 4.6(15) . . . . ?
C9 C8C C9C C5 -11.5(11) . . . . ?
C7C C8C C9C C5 -17.6(11) . . . . ?
C1 C8C C9C C5 164.6(14) . . . . ?
C1C C8C C9C C5 166.2(12) . . . . ?
C7 C8C C9C C5 160.4(14) . . . . ?
C3 C8C C9C C5 -9.0(14) . . . . ?
C2 C8C C9C C5 -6(2) . . . . ?
C4 C4C C9C C8 -20.3(14) . . . . ?
C5 C4C C9C C8 -165.3(11) . . . . ?
C5C C4C C9C C8 2.3(8) . . . . ?
C12C C4C C9C C8 -176.9(12) . . . . ?
C9 C4C C9C C8 -2.3(7) . . . . ?
C6 C4C C9C C8 -172.6(12) . . . . ?
C4 C4C C9C C7 153.0(17) . . . . ?
C5 C4C C9C C7 8.0(14) . . . . ?
C5C C4C C9C C7 175.6(14) . . . . ?
C12C C4C C9C C7 -3.6(17) . . . . ?
C9 C4C C9C C7 171.0(16) . . . . ?
C6 C4C C9C C7 0.7(11) . . . . ?
C4 C4C C9C C9 -18.0(9) . . . . ?
C5 C4C C9C C9 -162.9(9) . . . . ?
C5C C4C C9C C9 4.6(3) . . . . ?
C12C C4C C9C C9 -174.6(10) . . . . ?
C6 C4C C9C C9 -170.3(7) . . . . ?
C4 C4C C9C C8C -22.6(10) . . . . ?
C5 C4C C9C C8C -167.5(8) . . . . ?
C5C C4C C9C C8C 0.0 . . . . ?
C12C C4C C9C C8C -179.2(10) . . . . ?
C9 C4C C9C C8C -4.6(3) . . . . ?
C6 C4C C9C C8C -174.9(5) . . . . ?
C4 C4C C9C C6 152.3(13) . . . . ?
C5 C4C C9C C6 7.3(5) . . . . ?
C5C C4C C9C C6 174.9(5) . . . . ?
C12C C4C C9C C6 -4.3(9) . . . . ?
C9 C4C C9C C6 170.3(7) . . . . ?
C4 C4C C9C C3C 152.5(15) . . . . ?
C5 C4C C9C C3C 7.5(9) . . . . ?
C5C C4C C9C C3C 175.1(10) . . . . ?
C12C C4C C9C C3C -4.1(12) . . . . ?
C9 C4C C9C C3C 170.5(11) . . . . ?
C6 C4C C9C C3C 0.2(7) . . . . ?
C5 C4C C9C C4 -144.9(17) . . . . ?
C5C C4C C9C C4 22.6(10) . . . . ?
C12C C4C C9C C4 -156.6(17) . . . . ?
C9 C4C C9C C4 18.0(9) . . . . ?
C6 C4C C9C C4 -152.3(13) . . . . ?
C4 C4C C9C C5 144.9(17) . . . . ?
C5C C4C C9C C5 167.5(8) . . . . ?
C12C C4C C9C C5 -11.6(8) . . . . ?
C9 C4C C9C C5 162.9(9) . . . . ?
C6 C4C C9C C5 -7.3(5) . . . . ?
C3C C6 C9C C8 -6.8(12) . . . . ?
C7 C6 C9C C8 -6.9(6) . . . . ?
C5 C6 C9C C8 168.1(10) . . . . ?
C4C C6 C9C C8 173.4(10) . . . . ?
C3C C6 C9C C7 0.1(9) . . . . ?
C5 C6 C9C C7 175.0(4) . . . . ?
C4C C6 C9C C7 -179.7(5) . . . . ?
C3C C6 C9C C9 -148(2) . . . . ?
C7 C6 C9C C9 -148(2) . . . . ?
C5 C6 C9C C9 27(2) . . . . ?
C4C C6 C9C C9 32(2) . . . . ?
C3C C6 C9C C8C -8.7(12) . . . . ?
C7 C6 C9C C8C -8.8(8) . . . . ?
C5 C6 C9C C8C 166.2(10) . . . . ?
C4C C6 C9C C8C 171.5(9) . . . . ?
C3C C6 C9C C4C 179.8(8) . . . . ?
C7 C6 C9C C4C 179.7(5) . . . . ?
C5 C6 C9C C4C -5.3(4) . . . . ?
C7 C6 C9C C3C -0.1(9) . . . . ?
C5 C6 C9C C3C 174.9(9) . . . . ?
C4C C6 C9C C3C -179.8(8) . . . . ?
C3C C6 C9C C4 -171.2(9) . . . . ?
C7 C6 C9C C4 -171.3(7) . . . . ?
C5 C6 C9C C4 3.7(3) . . . . ?
C4C C6 C9C C4 9.0(5) . . . . ?
C3C C6 C9C C5 -174.9(9) . . . . ?
C7 C6 C9C C5 -175.0(4) . . . . ?
C4C C6 C9C C5 5.3(4) . . . . ?
C7 C3C C9C C8 -5.4(14) . . . . ?
C6 C3C C9C C8 174.9(9) . . . . ?
C2C C3C C9C C8 -6.6(10) . . . . ?
C11C C3C C9C C8 171.7(14) . . . . ?
C6 C3C C9C C7 -180(2) . . . . ?
C2C C3C C9C C7 -1.2(10) . . . . ?
C11C C3C C9C C7 177(3) . . . . ?
C8 C3C C9C C7 5.4(14) . . . . ?
C7 C3C C9C C9 -21(3) . . . . ?
C6 C3C C9C C9 159.4(16) . . . . ?
C2C C3C C9C C9 -22(2) . . . . ?
C11C C3C C9C C9 156.3(16) . . . . ?
C8 C3C C9C C9 -15.5(14) . . . . ?
C7 C3C C9C C8C -5.1(17) . . . . ?
C6 C3C C9C C8C 175.2(6) . . . . ?
C2C C3C C9C C8C -6.2(11) . . . . ?
C11C C3C C9C C8C 172.1(13) . . . . ?
C8 C3C C9C C8C 0.4(5) . . . . ?
C7 C3C C9C C4C 179.4(14) . . . . ?
C6 C3C C9C C4C -0.3(11) . . . . ?
C2C C3C C9C C4C 178.2(8) . . . . ?
C11C C3C C9C C4C -3.4(18) . . . . ?
C8 C3C C9C C4C -175.2(10) . . . . ?
C7 C3C C9C C6 180(2) . . . . ?
C2C C3C C9C C6 178.5(14) . . . . ?
C11C C3C C9C C6 -3.1(11) . . . . ?
C8 C3C C9C C6 -174.9(9) . . . . ?
C7 C3C C9C C4 -164.4(15) . . . . ?
C6 C3C C9C C4 15.9(17) . . . . ?
C2C C3C C9C C4 -165.5(11) . . . . ?
C11C C3C C9C C4 13(2) . . . . ?
C8 C3C C9C C4 -158.9(16) . . . . ?
C7 C3C C9C C5 -176.1(16) . . . . ?
C6 C3C C9C C5 4.2(7) . . . . ?
C2C C3C C9C C5 -177.3(9) . . . . ?
C11C C3C C9C C5 1.1(15) . . . . ?
C8 C3C C9C C5 -170.7(7) . . . . ?
C4C C4 C9C C8 164.4(11) . . . . ?
C5C C4 C9C C8 34.8(15) . . . . ?
C5 C4 C9C C8 -170.2(8) . . . . ?
C9 C4 C9C C8 5.3(4) . . . . ?
C6C C4 C9C C8 13.5(8) . . . . ?
C4C C4 C9C C7 -66(3) . . . . ?
C5C C4 C9C C7 164(2) . . . . ?
C5 C4 C9C C7 -41(3) . . . . ?
C9 C4 C9C C7 134(3) . . . . ?
C6C C4 C9C C7 143(3) . . . . ?
C4C C4 C9C C9 159.1(11) . . . . ?
C5C C4 C9C C9 29.5(12) . . . . ?
C5 C4 C9C C9 -175.5(4) . . . . ?
C6C C4 C9C C9 8.2(4) . . . . ?
C4C C4 C9C C8C 160.1(9) . . . . ?
C5C C4 C9C C8C 30.5(13) . . . . ?
C5 C4 C9C C8C -174.5(4) . . . . ?
C9 C4 C9C C8C 1.0(4) . . . . ?
C6C C4 C9C C8C 9.2(4) . . . . ?
C5C C4 C9C C4C -130(2) . . . . ?
C5 C4 C9C C4C 25.4(12) . . . . ?
C9 C4 C9C C4C -159.1(11) . . . . ?
C6C C4 C9C C4C -150.8(13) . . . . ?
C4C C4 C9C C6 -29.2(14) . . . . ?
C5C C4 C9C C6 -158.8(10) . . . . ?
C5 C4 C9C C6 -3.8(3) . . . . ?
C9 C4 C9C C6 171.7(7) . . . . ?
C6C C4 C9C C6 179.9(5) . . . . ?
C4C C4 C9C C3C -40(2) . . . . ?
C5C C4 C9C C3C -169.7(14) . . . . ?
C5 C4 C9C C3C -14.7(13) . . . . ?
C9 C4 C9C C3C 160.8(16) . . . . ?
C6C C4 C9C C3C 169.0(14) . . . . ?
C4C C4 C9C C5 -25.4(12) . . . . ?
C5C C4 C9C C5 -155.0(11) . . . . ?
C9 C4 C9C C5 175.5(4) . . . . ?
C6C C4 C9C C5 -176.3(3) . . . . ?
C4C C5 C9C C8 65(3) . . . . ?
C4 C5 C9C C8 51(3) . . . . ?
C6 C5 C9C C8 -124(3) . . . . ?
C4C C5 C9C C7 -176.0(7) . . . . ?
C4 C5 C9C C7 170.6(8) . . . . ?
C6 C5 C9C C7 -4.9(4) . . . . ?
C4C C5 C9C C9 17.3(9) . . . . ?
C4 C5 C9C C9 3.9(3) . . . . ?
C6 C5 C9C C9 -171.6(7) . . . . ?
C4C C5 C9C C8C 26.1(16) . . . . ?
C4 C5 C9C C8C 12.7(10) . . . . ?
C6 C5 C9C C8C -162.8(12) . . . . ?
C4 C5 C9C C4C -13.4(7) . . . . ?
C6 C5 C9C C4C 171.0(6) . . . . ?
C4C C5 C9C C6 -171.0(6) . . . . ?
C4 C5 C9C C6 175.6(4) . . . . ?
C4C C5 C9C C3C -174.4(7) . . . . ?
C4 C5 C9C C3C 172.2(7) . . . . ?
C6 C5 C9C C3C -3.3(6) . . . . ?
C4C C5 C9C C4 13.4(7) . . . . ?
C6 C5 C9C C4 -175.6(4) . . . . ?
O1 C22 C23 C24 -174.5(3) . . . . ?
C27 C22 C23 C24 4.0(5) . . . . ?
O1 C22 C23 C28 5.2(5) . . . . ?
C27 C22 C23 C28 -176.3(3) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C28 C23 C24 C25 179.5(3) . . . . ?
C23 C24 C25 C26 -2.3(6) . . . . ?
C23 C24 C25 C32 178.6(3) . . . . ?
C24 C25 C26 C27 2.3(6) . . . . ?
C32 C25 C26 C27 -178.6(4) . . . . ?
O1 C22 C27 C26 174.4(3) . . . . ?
C23 C22 C27 C26 -4.1(5) . . . . ?
C25 C26 C27 C22 0.8(6) . . . . ?
C24 C23 C28 C29 -123.7(3) . . . . ?
C22 C23 C28 C29 56.6(4) . . . . ?
C24 C23 C28 C30 114.9(3) . . . . ?
C22 C23 C28 C30 -64.8(4) . . . . ?
C24 C23 C28 C31 -4.4(5) . . . . ?
C22 C23 C28 C31 176.0(3) . . . . ?
C24 C25 C32 C35D 62.6(9) . . . . ?
C26 C25 C32 C35D -116.5(9) . . . . ?
C24 C25 C32 C35 -124.9(7) . . . . ?
C26 C25 C32 C35 56.1(7) . . . . ?
C24 C25 C32 C33D -77.5(9) . . . . ?
C26 C25 C32 C33D 103.4(9) . . . . ?
C24 C25 C32 C33 100.5(6) . . . . ?
C26 C25 C32 C33 -78.6(6) . . . . ?
C24 C25 C32 C34 -9.8(6) . . . . ?
C26 C25 C32 C34 171.2(5) . . . . ?
C24 C25 C32 C34D 174.5(6) . . . . ?
C26 C25 C32 C34D -4.6(7) . . . . ?
O2 C36 C37 C38 -44.2(15) . . . . ?
C36 C37 C38 C39 45.9(15) . . . . ?
C37 C38 C39 O2 -31.3(12) . . . . ?
O2 C36E C37E C38E 32(2) . . . . ?
C36E C37E C38E C39E -34.9(19) . . . . ?
C37E C38E C39E O2 23.5(18) . . . . ?
C20 C18 N1 Si1 156.0(2) . . . . ?
C21 C18 N1 Si1 -83.2(3) . . . . ?
C19 C18 N1 Si1 37.0(4) . . . . ?
C20 C18 N1 Al1 -37.4(4) . . . . ?
C21 C18 N1 Al1 83.3(4) . . . . ?
C19 C18 N1 Al1 -156.5(2) . . . . ?
C27 C22 O1 Al1 -0.8(6) . . . . ?
C23 C22 O1 Al1 177.7(3) . . . . ?
C38E C39E O2 C36E -3(2) . . . . ?
C38E C39E O2 Al1 179.6(8) . . . . ?
C37E C36E O2 C39E -19(2) . . . . ?
C37E C36E O2 Al1 159.2(9) . . . . ?
C37 C36 O2 C39 25.4(14) . . . . ?
C37 C36 O2 Al1 -175.7(7) . . . . ?
C38 C39 O2 C36 3.9(12) . . . . ?
C38 C39 O2 Al1 -151.6(6) . . . . ?
C22 O1 Al1 N1 -133.4(4) . . . . ?
C22 O1 Al1 O2 102.8(4) . . . . ?
C22 O1 Al1 C1C -32.9(5) . . . . ?
C22 O1 Al1 C1 -8.4(5) . . . . ?
C22 O1 Al1 Si1 -82.3(4) . . . . ?
C18 N1 Al1 O1 -32.4(3) . . . . ?
Si1 N1 Al1 O1 136.88(13) . . . . ?
C18 N1 Al1 O2 81.9(3) . . . . ?
Si1 N1 Al1 O2 -108.82(13) . . . . ?
C18 N1 Al1 C1C -146.1(4) . . . . ?
Si1 N1 Al1 C1C 23.2(3) . . . . ?
C18 N1 Al1 C1 -175.6(3) . . . . ?
Si1 N1 Al1 C1 -6.36(15) . . . . ?
C18 N1 Al1 Si1 -169.3(4) . . . . ?
C39E O2 Al1 O1 117.0(14) . . . . ?
C36E O2 Al1 O1 -60.7(11) . . . . ?
C36 O2 Al1 O1 -60.0(9) . . . . ?
C39 O2 Al1 O1 92.5(6) . . . . ?
C39E O2 Al1 N1 -12.6(14) . . . . ?
C36E O2 Al1 N1 169.7(11) . . . . ?
C36 O2 Al1 N1 170.4(9) . . . . ?
C39 O2 Al1 N1 -37.1(6) . . . . ?
C39E O2 Al1 C1C -119.7(14) . . . . ?
C36E O2 Al1 C1C 62.5(11) . . . . ?
C39E O2 Al1 C1 -107.1(14) . . . . ?
C36E O2 Al1 C1 75.2(11) . . . . ?
C36 O2 Al1 C1 75.9(9) . . . . ?
C39 O2 Al1 C1 -131.6(6) . . . . ?
C39E O2 Al1 Si1 -59.5(14) . . . . ?
C36E O2 Al1 Si1 122.7(11) . . . . ?
C36 O2 Al1 Si1 123.5(9) . . . . ?
C39 O2 Al1 Si1 -84.0(6) . . . . ?
C18 N1 Si1 C17 50.4(3) . . . . ?
Al1 N1 Si1 C17 -120.53(17) . . . . ?
C18 N1 Si1 C16 -70.9(3) . . . . ?
Al1 N1 Si1 C16 118.2(2) . . . . ?
C18 N1 Si1 C1 177.7(3) . . . . ?
Al1 N1 Si1 C1 6.71(16) . . . . ?
C18 N1 Si1 C1C 147.4(4) . . . . ?
Al1 N1 Si1 C1C -23.6(3) . . . . ?
C18 N1 Si1 Al1 171.0(3) . . . . ?
C8A C1A C2A C3A 1.0(6) . . . . ?
Si1A C1A C2A C3A -130.9(5) . . . . ?
Al1A C1A C2A C3A 138.2(5) . . . . ?
C8A C1A C2A C10A -174.8(5) . . . . ?
Si1A C1A C2A C10A 53.3(6) . . . . ?
Al1A C1A C2A C10A -37.6(6) . . . . ?
C10A C2A C3A C9A 179.4(5) . . . . ?
C1A C2A C3A C9A 3.6(7) . . . . ?
C10A C2A C3A C11A 3.6(10) . . . . ?
C1A C2A C3A C11A -172.2(6) . . . . ?
C9A C4A C5A C6A 0.0 . . . . ?
C12A C4A C5A C6A -177.3(5) . . . . ?
C9A C4A C5A C13A 174.6(6) . . . . ?
C12A C4A C5A C13A -2.7(6) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C13A C5A C6A C7A -174.7(6) . . . . ?
C4A C5A C6A C14A -176.4(6) . . . . ?
C13A C5A C6A C14A 9.0(7) . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C14A C6A C7A C8A 176.4(6) . . . . ?
C5A C6A C7A C15A -178.7(4) . . . . ?
C14A C6A C7A C15A -2.3(6) . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C15A C7A C8A C9A 178.7(4) . . . . ?
C6A C7A C8A C1A 176.3(4) . . . . ?
C15A C7A C8A C1A -5.1(5) . . . . ?
C2A C1A C8A C7A 177.9(3) . . . . ?
Si1A C1A C8A C7A -53.5(5) . . . . ?
Al1A C1A C8A C7A 50.7(5) . . . . ?
C2A C1A C8A C9A -5.5(4) . . . . ?
Si1A C1A C8A C9A 123.1(3) . . . . ?
Al1A C1A C8A C9A -132.7(3) . . . . ?
C7A C8A C9A C4A 0.0 . . . . ?
C1A C8A C9A C4A -177.0(3) . . . . ?
C7A C8A C9A C3A -175.1(4) . . . . ?
C1A C8A C9A C3A 8.0(5) . . . . ?
C5A C4A C9A C8A 0.0 . . . . ?
C12A C4A C9A C8A 177.3(5) . . . . ?
C5A C4A C9A C3A 173.8(5) . . . . ?
C12A C4A C9A C3A -8.9(6) . . . . ?
C2A C3A C9A C8A -7.2(6) . . . . ?
C11A C3A C9A C8A 168.4(6) . . . . ?
C2A C3A C9A C4A 178.5(4) . . . . ?
C11A C3A C9A C4A -5.9(10) . . . . ?
C8B C1B C2B C3B -1.0(9) . . . . ?
Si1A C1B C2B C3B 129.1(7) . . . . ?
Al1A C1B C2B C3B -134.8(7) . . . . ?
C8B C1B C2B C10B 178.3(6) . . . . ?
Si1A C1B C2B C10B -51.6(9) . . . . ?
Al1A C1B C2B C10B 44.5(9) . . . . ?
C1B C2B C3B C9B -3.3(10) . . . . ?
C10B C2B C3B C9B 177.4(6) . . . . ?
C1B C2B C3B C11B 175.3(10) . . . . ?
C10B C2B C3B C11B -4.0(16) . . . . ?
C9B C4B C5B C6B 0.0 . . . . ?
C12B C4B C5B C6B 173.4(7) . . . . ?
C9B C4B C5B C13B -179.9(6) . . . . ?
C12B C4B C5B C13B -6.5(7) . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C13B C5B C6B C7B 179.9(6) . . . . ?
C4B C5B C6B C14B 173.6(8) . . . . ?
C13B C5B C6B C14B -6.5(9) . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
C14B C6B C7B C8B -173.7(7) . . . . ?
C5B C6B C7B C15B 179.6(6) . . . . ?
C14B C6B C7B C15B 5.9(8) . . . . ?
C6B C7B C8B C9B 0.0 . . . . ?
C15B C7B C8B C9B -179.6(6) . . . . ?
C6B C7B C8B C1B 179.5(6) . . . . ?
C15B C7B C8B C1B -0.2(6) . . . . ?
C2B C1B C8B C7B -174.2(4) . . . . ?
Si1A C1B C8B C7B 52.8(6) . . . . ?
Al1A C1B C8B C7B -39.8(7) . . . . ?
C2B C1B C8B C9B 5.3(6) . . . . ?
Si1A C1B C8B C9B -127.7(4) . . . . ?
Al1A C1B C8B C9B 139.8(4) . . . . ?
C7B C8B C9B C4B 0.0 . . . . ?
C1B C8B C9B C4B -179.6(5) . . . . ?
C7B C8B C9B C3B 172.3(6) . . . . ?
C1B C8B C9B C3B -7.3(7) . . . . ?
C5B C4B C9B C8B 0.0 . . . . ?
C12B C4B C9B C8B -173.4(7) . . . . ?
C5B C4B C9B C3B -170.0(7) . . . . ?
C12B C4B C9B C3B 16.6(8) . . . . ?
C2B C3B C9B C8B 6.6(9) . . . . ?
C11B C3B C9B C8B -172.0(8) . . . . ?
C2B C3B C9B C4B 177.6(5) . . . . ?
C11B C3B C9B C4B -1.0(13) . . . . ?
O1A C22A C23A C24A -176.4(3) . . . . ?
C27A C22A C23A C24A 3.2(4) . . . . ?
O1A C22A C23A C28A 0.6(5) . . . . ?
C27A C22A C23A C28A -179.8(3) . . . . ?
C22A C23A C24A C25A -0.6(5) . . . . ?
C28A C23A C24A C25A -177.7(3) . . . . ?
C23A C24A C25A C26A -1.7(5) . . . . ?
C23A C24A C25A C32A 179.0(3) . . . . ?
C24A C25A C26A C27A 1.5(5) . . . . ?
C32A C25A C26A C27A -179.2(3) . . . . ?
O1A C22A C27A C26A 176.1(3) . . . . ?
C23A C22A C27A C26A -3.5(5) . . . . ?
C25A C26A C27A C22A 1.0(5) . . . . ?
C24A C23A C28A C30A 112.6(3) . . . . ?
C22A C23A C28A C30A -64.3(4) . . . . ?
C24A C23A C28A C31A -6.9(5) . . . . ?
C22A C23A C28A C31A 176.2(3) . . . . ?
C24A C23A C28A C29A -126.1(3) . . . . ?
C22A C23A C28A C29A 57.0(4) . . . . ?
C26A C25A C32A C33A -70.8(5) . . . . ?
C24A C25A C32A C33A 108.5(5) . . . . ?
C26A C25A C32A C34A 51.0(5) . . . . ?
C24A C25A C32A C34A -129.7(4) . . . . ?
C26A C25A C32A C35A 170.1(4) . . . . ?
C24A C25A C32A C35A -10.7(5) . . . . ?
O2A C36A C37A C38A -36.3(13) . . . . ?
C36A C37A C38A C39A 37.5(12) . . . . ?
C37A C38A C39A O2A -23.7(10) . . . . ?
O2A C36F C37F C38F 30(3) . . . . ?
C36F C37F C38F C39F -33(3) . . . . ?
C37F C38F C39F O2A 23(2) . . . . ?
C21A C18A N1A Si1A -79.7(3) . . . . ?
C19A C18A N1A Si1A 160.7(2) . . . . ?
C20A C18A N1A Si1A 40.6(3) . . . . ?
C21A C18A N1A Al1A 83.8(3) . . . . ?
C19A C18A N1A Al1A -35.8(4) . . . . ?
C20A C18A N1A Al1A -155.9(2) . . . . ?
C27A C22A O1A Al1A 3.0(5) . . . . ?
C23A C22A O1A Al1A -177.5(2) . . . . ?
C38F C39F O2A C36F -4(2) . . . . ?
C38F C39F O2A Al1A 174.5(10) . . . . ?
C38A C39A O2A C36A 1.4(10) . . . . ?
C38A C39A O2A Al1A -158.0(6) . . . . ?
C37A C36A O2A C39A 22.1(12) . . . . ?
C37A C36A O2A Al1A -175.2(6) . . . . ?
C37F C36F O2A C39F -16(3) . . . . ?
C37F C36F O2A Al1A 165.2(16) . . . . ?
C22A O1A Al1A N1A -145.4(3) . . . . ?
C22A O1A Al1A O2A 91.2(3) . . . . ?
C22A O1A Al1A C1A -39.1(4) . . . . ?
C22A O1A Al1A C1B -18.3(5) . . . . ?
C22A O1A Al1A Si1A -94.0(3) . . . . ?
C18A N1A Al1A O1A -35.0(3) . . . . ?
Si1A N1A Al1A O1A 131.83(13) . . . . ?
C18A N1A Al1A O2A 80.4(3) . . . . ?
Si1A N1A Al1A O2A -112.81(12) . . . . ?
C18A N1A Al1A C1A -155.9(3) . . . . ?
Si1A N1A Al1A C1A 10.94(19) . . . . ?
C18A N1A Al1A C1B 178.7(4) . . . . ?
Si1A N1A Al1A C1B -14.5(2) . . . . ?
C18A N1A Al1A Si1A -166.8(4) . . . . ?
C39F O2A Al1A O1A 126.4(10) . . . . ?
C39A O2A Al1A O1A 95.9(7) . . . . ?
C36A O2A Al1A O1A -62.3(7) . . . . ?
C36F O2A Al1A O1A -55(2) . . . . ?
C39F O2A Al1A N1A -3.5(10) . . . . ?
C39A O2A Al1A N1A -34.1(7) . . . . ?
C36A O2A Al1A N1A 167.7(7) . . . . ?
C36F O2A Al1A N1A 175(2) . . . . ?
C39A O2A Al1A C1A -137.1(7) . . . . ?
C36A O2A Al1A C1A 64.7(7) . . . . ?
C39F O2A Al1A C1B -95.0(10) . . . . ?
C36F O2A Al1A C1B 83(2) . . . . ?
C39F O2A Al1A Si1A -49.7(10) . . . . ?
C39A O2A Al1A Si1A -80.3(7) . . . . ?
C36A O2A Al1A Si1A 121.5(7) . . . . ?
C36F O2A Al1A Si1A 128(2) . . . . ?
C18A N1A Si1A C16A -73.3(3) . . . . ?
Al1A N1A Si1A C16A 117.94(17) . . . . ?
C18A N1A Si1A C17A 48.0(3) . . . . ?
Al1A N1A Si1A C17A -120.83(15) . . . . ?
C18A N1A Si1A C1A 157.4(3) . . . . ?
Al1A N1A Si1A C1A -11.4(2) . . . . ?
C18A N1A Si1A C1B -175.8(3) . . . . ?
Al1A N1A Si1A C1B 15.4(3) . . . . ?
C18A N1A Si1A Al1A 168.8(3) . . . . ?

_refine_diff_density_max         0.624
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.047

