# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pac1612
_database_code_depnum_ccdc_archive 'CCDC 2341814'
loop_
_audit_author_name
_audit_author_address
'Adrian Whitwood'
;University of York
United Kingdom
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_audit_creation_date             2024-03-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26.999 H41.998 N4 O5 Si'
_chemical_formula_sum            'C27 H42 N4 O5 Si'
_chemical_formula_weight         530.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.8380(6)
_cell_length_b                   15.1690(5)
_cell_length_c                   15.0877(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.909(4)
_cell_angle_gamma                90
_cell_volume                     2863.93(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3413
_cell_measurement_temperature    110.00(14)
_cell_measurement_theta_max      70.9800
_cell_measurement_theta_min      4.5580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0070
-1 0 0 0.0093
1 -1 0 0.0048
-1 1 0 0.0098
0 0 1 0.1020
0 0 -1 0.1020

_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8867
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.070
_diffrn_reflns_theta_max         67.070
_diffrn_reflns_theta_min         4.187
_diffrn_ambient_temperature      110.00(14)
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     48.00 109.00   1.00   80.00    --   54.00  57.00 -30.00   61
  2  ω     84.00 178.00   1.00   90.00    --  108.00  25.00 -60.00   94
  3  ω     59.00 104.00   1.00   90.00    --  108.00 -50.00 150.00   45
  4  ω     46.00 110.00   1.00   90.00    --  108.00-111.00 120.00   64
  5  ω     38.00  92.00   1.00   90.00    --  108.00 -37.00  30.00   54
  6  ω     48.00  92.00   1.00   90.00    --  108.00 -25.00 -30.00   44
  7  ω     38.00  92.00   1.00   90.00    --  108.00 -37.00 -60.00   54
  8  ω     36.00  79.00   1.00   80.00    --   54.00 -77.00 -90.00   43
  9  ω    -15.00  17.00   1.00   80.00    --   54.00 -77.00 -90.00   32
 10  ω    -15.00  24.00   1.00   20.00    --    0.00  57.00 120.00   39
 11  ω     37.00  78.00   1.00   90.00    --  108.00 -37.00 120.00   41
 12  ω     27.00  73.00   1.00   80.00    --   54.00 -57.00 120.00   46
 13  ω     27.00  68.00   1.00   20.00    --    0.00  57.00 120.00   41
 14  ω     25.00 118.00   1.00   80.00    --   54.00  77.00  30.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4168
_reflns_number_total             5044
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5044
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+1.5214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1172
_refine_special_details          
;
The isopropyl groups of the TIPS showed considerable disorder.
Two were accounted for with two position models whilst the third
required a three position model. Even so, several of the methyl
carbon's ADP were more elongated than ideal. Occupancies refined
to be 0.57(4):0.43(4), 0.715(5):0.285(5) and
0.369(0):0.221(6):0.410(10).  ADP of closely adjacent carbons
were constrained to be equal e.g. C22 & C22A. 
In the two position models, the C-C bond lengths were constrained
to be equal.  
For the more disordered three position model the C-C bond lengths
were restrained to be 1.524 angstroms long. the CH3-CH-CH3 distance
was restrained to be 2.46 angstroms and the ADP restrained to be
approximately isotropic.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27B-C25B = C27A-C25A = C27C-C25C = C26C-C25C = C26A-C25A = C26B-C25B
 1.524 with sigma of 0.001
 C27A-C26A = C27C-C26C = C27B-C26B
 2.46 with sigma of 0.01
 C20-C19 \\sim C21-C19 \\sim C19-C20A \\sim C19-C21A
 with sigma of 0.005
 C23-C22 \\sim C23A-C22A \\sim C24-C22 \\sim C24A-C22A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C27C) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C27B) \\sim Ueq,
Uanis(C26B) \\sim Ueq, Uanis(C26C) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C21A) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C24) = Uanis(C24A)
Uanis(C23) = Uanis(C23A)
Uanis(C26B) = Uanis(C26A)
Uanis(C27A) = Uanis(C27C)
Uanis(C25B) = Uanis(C25A)
Uanis(C25A) = Uanis(C25B) = Uanis(C25C)
Uanis(C22) = Uanis(C22A)
Uanis(C21) = Uanis(C21A)
4. Others
 1*[Sof(C25B)+Sof(H25B)+Sof(C26B)+Sof(H26D)+Sof(H26E)+Sof(H26F)+Sof(C27B)+
 Sof(H27D)+Sof(H27E)+Sof(H27F)]+1*[Sof(C25A)+Sof(H25A)+Sof(C26A)+Sof(H26A)+
 Sof(H26B)+Sof(H26C)+Sof(C27A)+Sof(H27A)+Sof(H27B)+Sof(H27C)]+1*[Sof(C25C)+
 Sof(H25C)+Sof(C26C)+Sof(H26G)+Sof(H26H)+Sof(H26I)+Sof(C27C)+Sof(H27G)+
 Sof(H27H)+Sof(H27I)]=1 with esd of 0.001
 Sof(H19A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(H19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=FVAR(1)
 Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=
 Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=FVAR(2)
 Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27B)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=FVAR(3)
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27A)=
 Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(4)
 Sof(C25C)=Sof(H25C)=Sof(C26C)=Sof(H26G)=Sof(H26H)=Sof(H26I)=Sof(C27C)=
 Sof(H27G)=Sof(H27H)=Sof(H27I)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C19(H19), C19(H19A), C22(H22), C22A(H22A), C25A(H25A),
  C25B(H25B), C25C(H25C)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C8(H8A,H8B), C11(H11A,H11B)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C15(H15), C17(H17), C18(H18)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F), C21(H21A,H21B,
 H21C), C21A(H21D,H21E,H21F), C23(H23A,H23B,H23C), C23A(H23D,H23E,H23F),
 C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F), C26A(H26A,H26B,H26C), C26B(H26D,
 H26E,H26F), C26C(H26G,H26H,H26I), C27A(H27A,H27B,H27C), C27B(H27D,H27E,H27F),
 C27C(H27G,H27H,H27I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.72507(16) 0.24388(13) 0.31237(14) 0.0240(4) Uani 1 1 d . . . . .
H1A H 0.732504 0.227475 0.250570 0.029 Uiso 1 1 calc R U . . .
H1B H 0.745696 0.192371 0.352770 0.029 Uiso 1 1 calc R U . . .
C2 C 0.79794(15) 0.32135(13) 0.34716(13) 0.0212(4) Uani 1 1 d . . . . .
H2 H 0.872578 0.302954 0.346544 0.025 Uiso 1 1 calc R U . . .
C3 C 0.77069(17) 0.40002(13) 0.28340(13) 0.0237(4) Uani 1 1 d . . . . .
H3A H 0.772785 0.381509 0.220904 0.028 Uiso 1 1 calc R U . . .
H3B H 0.697079 0.419870 0.282821 0.028 Uiso 1 1 calc R U . . .
C4 C 0.84750(18) 0.47667(14) 0.31148(14) 0.0265(5) Uani 1 1 d . . . . .
H4A H 0.919292 0.459944 0.303265 0.032 Uiso 1 1 calc R U . . .
H4B H 0.822701 0.528071 0.271954 0.032 Uiso 1 1 calc R U . . .
C5 C 0.85463(15) 0.50173(13) 0.40956(13) 0.0203(4) Uani 1 1 d . . . . .
C6 C 0.86880(16) 0.42712(13) 0.47708(13) 0.0210(4) Uani 1 1 d . . . . .
H6 H 0.943902 0.405893 0.483770 0.025 Uiso 1 1 calc R U . . .
C7 C 0.79654(15) 0.34721(12) 0.44498(13) 0.0195(4) Uani 1 1 d . . . . .
H7 H 0.721648 0.363533 0.447029 0.023 Uiso 1 1 calc R U . . .
C8 C 0.85875(17) 0.45597(13) 0.57219(13) 0.0230(4) Uani 1 1 d . . . . .
H8A H 0.913236 0.501559 0.595313 0.028 Uiso 1 1 calc R U . . .
H8B H 0.787452 0.482623 0.568137 0.028 Uiso 1 1 calc R U . . .
C9 C 0.87316(16) 0.38005(13) 0.63810(13) 0.0236(4) Uani 1 1 d . . . . .
C10 C 0.86204(17) 0.29708(14) 0.60932(14) 0.0258(5) Uani 1 1 d . . . . .
H10 H 0.874166 0.251637 0.653769 0.031 Uiso 1 1 calc R U . . .
C11 C 0.83157(18) 0.27057(13) 0.51116(14) 0.0265(5) Uani 1 1 d . . . . .
H11A H 0.772508 0.227276 0.503314 0.032 Uiso 1 1 calc R U . . .
H11B H 0.893361 0.240780 0.494943 0.032 Uiso 1 1 calc R U . . .
C12 C 0.89795(18) 0.40439(14) 0.73727(14) 0.0287(5) Uani 1 1 d . . . . .
H12A H 0.961740 0.441840 0.750984 0.043 Uiso 1 1 calc R U . . .
H12B H 0.910962 0.350709 0.774232 0.043 Uiso 1 1 calc R U . . .
H12C H 0.837299 0.436481 0.751188 0.043 Uiso 1 1 calc R U . . .
C13 C 0.86542(15) 0.73316(13) 0.41389(13) 0.0195(4) Uani 1 1 d . . . . .
C14 C 0.88111(15) 0.80669(13) 0.36013(12) 0.0192(4) Uani 1 1 d . . . . .
C15 C 0.88432(15) 0.89257(13) 0.39237(13) 0.0197(4) Uani 1 1 d . . . . .
H15 H 0.895156 0.940648 0.355094 0.024 Uiso 1 1 calc R U . . .
C16 C 0.87160(15) 0.90659(13) 0.47884(13) 0.0206(4) Uani 1 1 d . . . . .
C17 C 0.85907(16) 0.83632(14) 0.53539(13) 0.0244(4) Uani 1 1 d . . . . .
H17 H 0.852498 0.847379 0.595873 0.029 Uiso 1 1 calc R U . . .
C18 C 0.85627(16) 0.75200(13) 0.50396(13) 0.0224(4) Uani 1 1 d . . . . .
H18 H 0.848020 0.704780 0.543182 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3982(2) 0.28517(19) 0.24813(19) 0.0540(8) Uani 1 1 d D . . . .
H19 H 0.331655 0.251969 0.220332 0.065 Uiso 0.38(3) 1 calc R U P A 1
H19A H 0.331247 0.249520 0.230764 0.065 Uiso 0.62(3) 1 calc R U P A 2
C20 C 0.4065(18) 0.3659(8) 0.1876(12) 0.081(5) Uani 0.38(3) 1 d D U P A 1
H20A H 0.479065 0.389990 0.204003 0.121 Uiso 0.38(3) 1 calc R U P A 1
H20B H 0.355283 0.410992 0.196751 0.121 Uiso 0.38(3) 1 calc R U P A 1
H20C H 0.390337 0.347792 0.123615 0.121 Uiso 0.38(3) 1 calc R U P A 1
C20A C 0.4099(9) 0.3359(15) 0.1617(11) 0.104(5) Uani 0.62(3) 1 d D U P A 2
H20D H 0.355284 0.382024 0.147981 0.155 Uiso 0.62(3) 1 calc R U P A 2
H20E H 0.400830 0.294842 0.110370 0.155 Uiso 0.62(3) 1 calc R U P A 2
H20F H 0.481020 0.362759 0.172140 0.155 Uiso 0.62(3) 1 calc R U P A 2
C21 C 0.387(3) 0.3207(15) 0.3417(9) 0.089(3) Uani 0.38(3) 1 d D U P A 1
H21A H 0.453836 0.350383 0.371460 0.134 Uiso 0.38(3) 1 calc R U P A 1
H21B H 0.373720 0.271511 0.379627 0.134 Uiso 0.38(3) 1 calc R U P A 1
H21C H 0.327993 0.362603 0.333189 0.134 Uiso 0.38(3) 1 calc R U P A 1
C21A C 0.3839(15) 0.3471(13) 0.3256(9) 0.089(3) Uani 0.62(3) 1 d D U P A 2
H21D H 0.449926 0.380564 0.347663 0.134 Uiso 0.62(3) 1 calc R U P A 2
H21E H 0.367923 0.312081 0.375485 0.134 Uiso 0.62(3) 1 calc R U P A 2
H21F H 0.324912 0.387945 0.302806 0.134 Uiso 0.62(3) 1 calc R U P A 2
C22 C 0.4951(3) 0.1453(3) 0.3837(3) 0.0484(11) Uani 0.714(5) 1 d D . P B 1
H22 H 0.502953 0.192264 0.431223 0.058 Uiso 0.714(5) 1 calc R U P B 1
C22A C 0.4979(8) 0.1061(9) 0.3455(7) 0.0484(11) Uani 0.286(5) 1 d D . P B 2
H22A H 0.532356 0.055123 0.321224 0.058 Uiso 0.286(5) 1 calc R U P B 2
C23 C 0.3853(3) 0.1044(5) 0.3803(3) 0.0629(17) Uani 0.714(5) 1 d D . P B 1
H23A H 0.380009 0.047800 0.348271 0.094 Uiso 0.714(5) 1 calc R U P B 1
H23B H 0.329407 0.144233 0.348105 0.094 Uiso 0.714(5) 1 calc R U P B 1
H23C H 0.376175 0.094944 0.442378 0.094 Uiso 0.714(5) 1 calc R U P B 1
C23A C 0.3808(9) 0.0834(13) 0.3404(9) 0.0629(17) Uani 0.286(5) 1 d D . P B 2
H23D H 0.376488 0.035233 0.382696 0.094 Uiso 0.286(5) 1 calc R U P B 2
H23E H 0.346911 0.065119 0.278353 0.094 Uiso 0.286(5) 1 calc R U P B 2
H23F H 0.343786 0.135344 0.356873 0.094 Uiso 0.286(5) 1 calc R U P B 2
C24 C 0.5833(3) 0.0785(4) 0.4214(5) 0.080(2) Uani 0.714(5) 1 d D . P B 1
H24A H 0.573578 0.055897 0.479816 0.120 Uiso 0.714(5) 1 calc R U P B 1
H24B H 0.653202 0.107386 0.430070 0.120 Uiso 0.714(5) 1 calc R U P B 1
H24C H 0.579733 0.029606 0.378391 0.120 Uiso 0.714(5) 1 calc R U P B 1
C24A C 0.5561(11) 0.1218(9) 0.4443(8) 0.080(2) Uani 0.286(5) 1 d D . P B 2
H24D H 0.522964 0.171472 0.469174 0.120 Uiso 0.286(5) 1 calc R U P B 2
H24E H 0.631397 0.135314 0.446880 0.120 Uiso 0.286(5) 1 calc R U P B 2
H24F H 0.551290 0.068746 0.480203 0.120 Uiso 0.286(5) 1 calc R U P B 2
C25A C 0.5277(9) 0.1144(8) 0.1937(7) 0.039(2) Uani 0.370(9) 1 d D . P B 2
H25A H 0.577676 0.070104 0.229407 0.047 Uiso 0.370(9) 1 calc R U P B 2
C25B C 0.5174(9) 0.1657(8) 0.1524(12) 0.039(2) Uani 0.219(6) 1 d D . P B 1
H25B H 0.545842 0.214445 0.119929 0.047 Uiso 0.219(6) 1 calc R U P B 1
C25C C 0.5267(7) 0.1440(6) 0.1739(6) 0.039(2) Uani 0.410(10) 1 d D . P B 3
H25C H 0.590015 0.104594 0.193843 0.047 Uiso 0.410(10) 1 calc R U P B 3
C26A C 0.4237(12) 0.0659(17) 0.1543(13) 0.059(3) Uani 0.370(9) 1 d D U P B 2
H26A H 0.371031 0.107470 0.120631 0.088 Uiso 0.370(9) 1 calc R U P B 2
H26B H 0.396146 0.039569 0.203868 0.088 Uiso 0.370(9) 1 calc R U P B 2
H26C H 0.437013 0.019302 0.113217 0.088 Uiso 0.370(9) 1 calc R U P B 2
C26B C 0.4072(8) 0.1385(11) 0.0982(10) 0.059(3) Uani 0.219(6) 1 d D U P B 1
H26D H 0.414288 0.108502 0.042344 0.088 Uiso 0.219(6) 1 calc R U P B 1
H26E H 0.362369 0.190987 0.082666 0.088 Uiso 0.219(6) 1 calc R U P B 1
H26F H 0.374065 0.098436 0.134874 0.088 Uiso 0.219(6) 1 calc R U P B 1
C26C C 0.4321(14) 0.0839(14) 0.1359(13) 0.093(7) Uani 0.410(10) 1 d D U P B 3
H26G H 0.367979 0.119707 0.114129 0.140 Uiso 0.410(10) 1 calc R U P B 3
H26H H 0.420387 0.043940 0.183744 0.140 Uiso 0.410(10) 1 calc R U P B 3
H26I H 0.447250 0.049373 0.085292 0.140 Uiso 0.410(10) 1 calc R U P B 3
C27A C 0.5754(10) 0.1419(15) 0.1140(8) 0.090(5) Uani 0.370(9) 1 d D U P B 2
H27A H 0.590616 0.089314 0.081420 0.135 Uiso 0.370(9) 1 calc R U P B 2
H27B H 0.641838 0.174630 0.136854 0.135 Uiso 0.370(9) 1 calc R U P B 2
H27C H 0.524503 0.179544 0.072651 0.135 Uiso 0.370(9) 1 calc R U P B 2
C27B C 0.5903(10) 0.0856(10) 0.1588(13) 0.074(6) Uani 0.219(6) 1 d D U P B 1
H27D H 0.571791 0.042847 0.201568 0.111 Uiso 0.219(6) 1 calc R U P B 1
H27E H 0.664841 0.104036 0.180398 0.111 Uiso 0.219(6) 1 calc R U P B 1
H27F H 0.581252 0.058266 0.098731 0.111 Uiso 0.219(6) 1 calc R U P B 1
C27C C 0.5492(9) 0.1995(11) 0.0960(6) 0.090(5) Uani 0.410(10) 1 d D U P B 3
H27G H 0.575929 0.161427 0.053563 0.135 Uiso 0.410(10) 1 calc R U P B 3
H27H H 0.602899 0.244339 0.120347 0.135 Uiso 0.410(10) 1 calc R U P B 3
H27I H 0.483097 0.228351 0.064119 0.135 Uiso 0.410(10) 1 calc R U P B 3
N1 N 0.85796(13) 0.58027(11) 0.44257(11) 0.0213(4) Uani 1 1 d . . . . .
N2 N 0.85894(14) 0.64939(11) 0.38285(11) 0.0220(4) Uani 1 1 d . . . . .
N3 N 0.89447(14) 0.79651(11) 0.26808(11) 0.0243(4) Uani 1 1 d . . . . .
N4 N 0.87344(14) 0.99686(11) 0.51236(11) 0.0257(4) Uani 1 1 d . . . . .
O1 O 0.61683(11) 0.26750(10) 0.31005(11) 0.0332(4) Uani 1 1 d . . . . .
O2 O 0.88200(14) 0.72240(10) 0.23275(10) 0.0339(4) Uani 1 1 d . . . . .
O3 O 0.91615(15) 0.86100(10) 0.22686(10) 0.0389(4) Uani 1 1 d . . . . .
O4 O 0.88371(13) 1.05693(9) 0.46058(10) 0.0324(4) Uani 1 1 d . . . . .
O5 O 0.86581(14) 1.00839(10) 0.59141(10) 0.0386(4) Uani 1 1 d . . . . .
Si1 Si 0.51110(5) 0.20519(4) 0.27636(4) 0.02964(17) Uani 1 1 d . . . . .
H2A H 0.8680(19) 0.6405(16) 0.3277(17) 0.033(7) Uiso 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 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.521(3) . ?
C1 O1 1.428(2) . ?
C2 H2 1.0000 . ?
C2 C3 1.524(3) . ?
C2 C7 1.531(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.522(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.511(3) . ?
C5 C6 1.506(3) . ?
C5 N1 1.288(3) . ?
C6 H6 1.0000 . ?
C6 C7 1.537(3) . ?
C6 C8 1.533(3) . ?
C7 H7 1.0000 . ?
C7 C11 1.533(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.506(3) . ?
C9 C10 1.329(3) . ?
C9 C12 1.505(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.500(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.420(3) . ?
C13 C18 1.419(3) . ?
C13 N2 1.351(3) . ?
C14 C15 1.388(3) . ?
C14 N3 1.445(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(3) . ?
C16 C17 1.397(3) . ?
C16 N4 1.458(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.362(3) . ?
C18 H18 0.9500 . ?
C19 H19 1.0000 . ?
C19 H19A 1.0000 . ?
C19 C20 1.545(5) . ?
C19 C20A 1.550(5) . ?
C19 C21 1.545(5) . ?
C19 C21A 1.542(5) . ?
C19 Si1 1.865(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.531(4) . ?
C22 C24 1.531(4) . ?
C22 Si1 1.907(4) . ?
C22A H22A 1.0000 . ?
C22A C23A 1.528(5) . ?
C22A C24A 1.530(5) . ?
C22A Si1 1.858(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25A 1.0000 . ?
C25A C26A 1.5242(10) . ?
C25A C27A 1.5243(10) . ?
C25A Si1 1.901(12) . ?
C25B H25B 1.0000 . ?
C25B C26B 1.5241(10) . ?
C25B C27B 1.5242(10) . ?
C25B Si1 1.983(18) . ?
C25C H25C 1.0000 . ?
C25C C26C 1.5243(10) . ?
C25C C27C 1.5241(10) . ?
C25C Si1 1.852(8) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
N1 N2 1.384(2) . ?
N2 H2A 0.88(2) . ?
N3 O2 1.239(2) . ?
N3 O3 1.224(2) . ?
N4 O4 1.226(2) . ?
N4 O5 1.231(2) . ?
O1 Si1 1.6389(15) . ?

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
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
O1 C1 H1A 109.8 . . ?
O1 C1 H1B 109.8 . . ?
O1 C1 C2 109.56(16) . . ?
C1 C2 H2 107.3 . . ?
C1 C2 C3 110.52(16) . . ?
C1 C2 C7 113.08(16) . . ?
C3 C2 H2 107.3 . . ?
C3 C2 C7 110.94(16) . . ?
C7 C2 H2 107.3 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 112.30(16) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.01(17) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C6 C5 C4 116.43(17) . . ?
N1 C5 C4 126.93(18) . . ?
N1 C5 C6 116.42(17) . . ?
C5 C6 H6 106.2 . . ?
C5 C6 C7 113.96(16) . . ?
C5 C6 C8 113.32(16) . . ?
C7 C6 H6 106.2 . . ?
C8 C6 H6 106.2 . . ?
C8 C6 C7 110.42(16) . . ?
C2 C7 C6 111.69(16) . . ?
C2 C7 H7 108.2 . . ?
C2 C7 C11 111.63(16) . . ?
C6 C7 H7 108.2 . . ?
C11 C7 C6 108.91(16) . . ?
C11 C7 H7 108.2 . . ?
C6 C8 H8A 109.2 . . ?
C6 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C6 112.10(16) . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C10 C9 C8 121.36(18) . . ?
C10 C9 C12 122.74(19) . . ?
C12 C9 C8 115.89(17) . . ?
C9 C10 H10 117.9 . . ?
C9 C10 C11 124.19(19) . . ?
C11 C10 H10 117.9 . . ?
C7 C11 H11A 108.7 . . ?
C7 C11 H11B 108.7 . . ?
C10 C11 C7 114.44(17) . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 116.21(17) . . ?
N2 C13 C14 123.14(17) . . ?
N2 C13 C18 120.65(18) . . ?
C13 C14 N3 121.84(17) . . ?
C15 C14 C13 122.28(17) . . ?
C15 C14 N3 115.88(17) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.68(18) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 C17 121.25(18) . . ?
C15 C16 N4 118.74(17) . . ?
C17 C16 N4 119.99(17) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.11(18) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.41(18) . . ?
C17 C18 H18 119.3 . . ?
C20 C19 H19 108.4 . . ?
C20 C19 C21 107.2(10) . . ?
C20 C19 Si1 119.9(9) . . ?
C20A C19 H19A 106.7 . . ?
C20A C19 Si1 107.4(7) . . ?
C21 C19 H19 108.4 . . ?
C21 C19 Si1 104.0(11) . . ?
C21A C19 H19A 106.7 . . ?
C21A C19 C20A 112.7(6) . . ?
C21A C19 Si1 116.2(7) . . ?
Si1 C19 H19 108.4 . . ?
Si1 C19 H19A 106.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C23 C22 H22 104.9 . . ?
C23 C22 C24 110.1(4) . . ?
C23 C22 Si1 116.0(3) . . ?
C24 C22 H22 104.9 . . ?
C24 C22 Si1 114.8(3) . . ?
Si1 C22 H22 104.9 . . ?
C23A C22A H22A 108.5 . . ?
C23A C22A C24A 110.2(9) . . ?
C23A C22A Si1 111.5(9) . . ?
C24A C22A H22A 108.5 . . ?
C24A C22A Si1 109.6(9) . . ?
Si1 C22A H22A 108.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C26A C25A H25A 106.6 . . ?
C26A C25A C27A 107.3(6) . . ?
C26A C25A Si1 112.9(12) . . ?
C27A C25A H25A 106.6 . . ?
C27A C25A Si1 116.3(9) . . ?
Si1 C25A H25A 106.6 . . ?
C26B C25B H25B 109.6 . . ?
C26B C25B C27B 107.6(6) . . ?
C26B C25B Si1 111.0(11) . . ?
C27B C25B H25B 109.6 . . ?
C27B C25B Si1 109.5(12) . . ?
Si1 C25B H25B 109.6 . . ?
C26C C25C H25C 106.3 . . ?
C26C C25C Si1 112.9(9) . . ?
C27C C25C H25C 106.3 . . ?
C27C C25C C26C 108.2(5) . . ?
C27C C25C Si1 116.2(6) . . ?
Si1 C25C H25C 106.3 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25C C26C H26G 109.5 . . ?
C25C C26C H26H 109.5 . . ?
C25C C26C H26I 109.5 . . ?
H26G C26C H26H 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25C C27C H27G 109.5 . . ?
C25C C27C H27H 109.5 . . ?
C25C C27C H27I 109.5 . . ?
H27G C27C H27H 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
C5 N1 N2 116.94(16) . . ?
C13 N2 N1 119.72(16) . . ?
C13 N2 H2A 117.6(16) . . ?
N1 N2 H2A 121.6(16) . . ?
O2 N3 C14 118.60(16) . . ?
O3 N3 C14 119.48(17) . . ?
O3 N3 O2 121.92(16) . . ?
O4 N4 C16 118.20(16) . . ?
O4 N4 O5 123.71(17) . . ?
O5 N4 C16 118.09(17) . . ?
C1 O1 Si1 126.65(13) . . ?
C19 Si1 C22 106.16(15) . . ?
C19 Si1 C25A 121.1(4) . . ?
C19 Si1 C25B 100.0(3) . . ?
C22 Si1 C25B 133.8(4) . . ?
C22A Si1 C19 119.4(4) . . ?
C22A Si1 C25A 79.6(5) . . ?
C25C Si1 C19 111.0(3) . . ?
O1 Si1 C19 104.07(10) . . ?
O1 Si1 C22 104.48(15) . . ?
O1 Si1 C22A 117.7(3) . . ?
O1 Si1 C25A 114.5(3) . . ?
O1 Si1 C25B 105.2(4) . . ?
O1 Si1 C25C 108.1(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A O2 0.88(2) 1.93(2) 2.597(2) 131(2) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -175.38(16) . . . . ?
C1 C2 C7 C6 -178.55(16) . . . . ?
C1 C2 C7 C11 59.2(2) . . . . ?
C1 O1 Si1 C19 -158.90(18) . . . . ?
C1 O1 Si1 C22 89.9(2) . . . . ?
C1 O1 Si1 C22A 66.4(5) . . . . ?
C1 O1 Si1 C25A -24.5(4) . . . . ?
C1 O1 Si1 C25B -54.2(4) . . . . ?
C1 O1 Si1 C25C -40.8(4) . . . . ?
C2 C1 O1 Si1 179.36(14) . . . . ?
C2 C3 C4 C5 -53.6(2) . . . . ?
C2 C7 C11 C10 163.50(17) . . . . ?
C3 C2 C7 C6 -53.7(2) . . . . ?
C3 C2 C7 C11 -175.94(16) . . . . ?
C3 C4 C5 C6 46.8(2) . . . . ?
C3 C4 C5 N1 -138.9(2) . . . . ?
C4 C5 C6 C7 -44.1(2) . . . . ?
C4 C5 C6 C8 -171.47(17) . . . . ?
C4 C5 N1 N2 -2.5(3) . . . . ?
C5 C6 C7 C2 46.6(2) . . . . ?
C5 C6 C7 C11 170.32(16) . . . . ?
C5 C6 C8 C9 179.94(16) . . . . ?
C5 N1 N2 C13 -178.15(18) . . . . ?
C6 C5 N1 N2 171.88(16) . . . . ?
C6 C7 C11 C10 39.7(2) . . . . ?
C6 C8 C9 C10 -19.3(3) . . . . ?
C6 C8 C9 C12 162.14(17) . . . . ?
C7 C2 C3 C4 58.4(2) . . . . ?
C7 C6 C8 C9 50.7(2) . . . . ?
C8 C6 C7 C2 175.45(16) . . . . ?
C8 C6 C7 C11 -60.8(2) . . . . ?
C8 C9 C10 C11 -1.9(3) . . . . ?
C9 C10 C11 C7 -9.1(3) . . . . ?
C12 C9 C10 C11 176.6(2) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C13 C14 N3 O2 6.7(3) . . . . ?
C13 C14 N3 O3 -174.27(19) . . . . ?
C14 C13 C18 C17 2.0(3) . . . . ?
C14 C13 N2 N1 171.37(17) . . . . ?
C14 C15 C16 C17 2.1(3) . . . . ?
C14 C15 C16 N4 -179.14(17) . . . . ?
C15 C14 N3 O2 -173.11(18) . . . . ?
C15 C14 N3 O3 5.9(3) . . . . ?
C15 C16 C17 C18 -1.9(3) . . . . ?
C15 C16 N4 O4 1.8(3) . . . . ?
C15 C16 N4 O5 -177.39(18) . . . . ?
C16 C17 C18 C13 -0.3(3) . . . . ?
C17 C16 N4 O4 -179.43(18) . . . . ?
C17 C16 N4 O5 1.4(3) . . . . ?
C18 C13 C14 C15 -1.8(3) . . . . ?
C18 C13 C14 N3 178.35(17) . . . . ?
C18 C13 N2 N1 -8.8(3) . . . . ?
C20 C19 Si1 C22 158.6(9) . . . . ?
C20 C19 Si1 C25B -59.9(10) . . . . ?
C20 C19 Si1 O1 48.6(9) . . . . ?
C20A C19 Si1 C22A -156.9(10) . . . . ?
C20A C19 Si1 C25A -61.3(10) . . . . ?
C20A C19 Si1 O1 69.3(9) . . . . ?
C21 C19 Si1 C22 38.9(12) . . . . ?
C21 C19 Si1 C25B -179.6(13) . . . . ?
C21 C19 Si1 O1 -71.0(12) . . . . ?
C21A C19 Si1 C22A 75.9(10) . . . . ?
C21A C19 Si1 C25A 171.6(10) . . . . ?
C21A C19 Si1 O1 -57.9(9) . . . . ?
C23A C22A Si1 C19 22.3(11) . . . . ?
C23A C22A Si1 C25A -97.7(10) . . . . ?
C23A C22A Si1 O1 149.9(8) . . . . ?
C24A C22A Si1 C19 -100.0(8) . . . . ?
C24A C22A Si1 C25A 140.1(10) . . . . ?
C24A C22A Si1 O1 27.7(10) . . . . ?
C26C C25C Si1 C19 -66.1(10) . . . . ?
C26C C25C Si1 O1 -179.6(10) . . . . ?
C27C C25C Si1 C19 59.7(8) . . . . ?
C27C C25C Si1 O1 -53.9(7) . . . . ?
N1 C5 C6 C7 140.98(18) . . . . ?
N1 C5 C6 C8 13.6(2) . . . . ?
N2 C13 C14 C15 178.00(18) . . . . ?
N2 C13 C14 N3 -1.8(3) . . . . ?
N2 C13 C18 C17 -177.79(19) . . . . ?
N3 C14 C15 C16 179.65(17) . . . . ?
N4 C16 C17 C18 179.36(18) . . . . ?
O1 C1 C2 C3 -62.0(2) . . . . ?
O1 C1 C2 C7 63.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_pac21002
_database_code_depnum_ccdc_archive 'CCDC 2341815'
loop_
_audit_author_name
_audit_author_address
'Adrian Whitwood'
;University of York
United Kingdom
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_audit_creation_date             2021-05-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H22 O5'
_chemical_formula_sum            'C17 H22 O5'
_chemical_formula_weight         306.34
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H22 O5'
_chemical_oxdiff_usercomment     'Laksamee Jeanmard LJG-4-45-1'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.18006(14)
_cell_length_b                   12.9367(2)
_cell_length_c                   17.2317(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1600.59(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3866
_cell_measurement_temperature    109.95(10)
_cell_measurement_theta_max      70.4050
_cell_measurement_theta_min      6.6670
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
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   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0836
0 -1 0 0.0846
0 1 1 0.0730
0 0 1 0.1078
-1 0 -1 0.0877
1 0 1 0.1193
1 0 -1 0.1123
1 -1 1 0.1300
-1 1 0 0.1153
-1 1 -1 0.1045
-1 1 1 0.1210
1 -1 -1 0.1232
0 2 -1 0.0704
0 -1 -2 0.0712
0 2 -3 0.0842
1 1 1 0.1050
-1 -1 -1 0.0697

_exptl_crystal_recrystallization_method 
'crystallisation from diethyl ether and chloroform'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -1.0000 1.0000 -0.0530 0.1213 0.0685
0.0000 -1.0000 -0.0000 -0.0449 0.1085 -0.0196
-0.0000 1.0000 1.0000 0.0369 -0.0958 0.1077
-0.0000 -0.0000 1.0000 -0.0080 0.0127 0.0881
-1.0000 0.0000 -1.0000 0.2059 0.0702 -0.0820
1.0000 -0.0000 1.0000 -0.2059 -0.0702 0.0820
1.0000 0.0001 -1.0000 -0.1898 -0.0957 -0.0942
1.0000 -1.0000 1.0000 -0.2508 0.0383 0.0624
-1.0000 1.0000 -0.0000 0.2428 -0.0256 0.0257
-1.0000 1.0000 -1.0000 0.2508 -0.0383 -0.0624
-1.0000 0.9999 1.0000 0.2347 -0.0129 0.1138
1.0000 -0.9999 -1.0000 -0.2347 0.0129 -0.1138
-0.0000 2.0000 -1.0000 0.0979 -0.2298 -0.0489
0.0000 -0.9999 -2.0000 -0.0289 0.0830 -0.1958
-0.0000 2.0000 -3.0001 0.1140 -0.2553 -0.2252
1.0000 1.0000 1.0000 -0.1609 -0.1787 0.1016
-1.0000 -1.0000 -1.0000 0.1609 0.1787 -0.1016

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5384
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.986
_diffrn_reflns_theta_max         66.986
_diffrn_reflns_theta_min         4.273
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  65.00   1.00    1.00    --    0.00  57.00 -90.00   28
  2  ω    -22.00  18.00   1.00    1.00    --    0.00  77.00-180.00   40
  3  ω    -16.00  17.00   1.00    1.00    --    0.00  57.00 -90.00   33
  4  ω     79.00 121.00   1.00    1.00    --   54.00-172.00 -73.00   42
  5  ω    -14.00  62.00   1.00    1.00    --   54.00 -57.00 -90.00   76
  6  ω    -15.00  48.00   1.00    1.00    --   54.00 -57.00   0.00   63
  7  ω     37.00 123.00   1.00    1.00    --   54.00  57.00 150.00   86
  8  ω     87.00 113.00   1.00    1.00    --  108.00-131.00 167.00   26
  9  ω    111.00 136.00   1.00    1.00    --  108.00  77.00 150.00   25
 10  ω     37.00  65.00   1.00    1.00    --  108.00-131.00 167.00   28
 11  ω     36.00 104.00   1.00    1.00    --  108.00 -38.00  90.00   68
 12  ω     51.00 107.00   1.00    1.00    --  108.00 -91.00 150.00   56
 13  ω     56.00 124.00   1.00    1.00    --  108.00 -38.00 -30.00   68
 14  ω     58.00 106.00   1.00    1.00    --  108.00 -91.00-120.00   48
 15  ω     42.00 159.00   1.00    1.00    --  108.00  12.00 -60.00  117
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1978297000
_diffrn_orient_matrix_UB_12      0.0449453000
_diffrn_orient_matrix_UB_13      -0.0080372000
_diffrn_orient_matrix_UB_21      -0.0829038000
_diffrn_orient_matrix_UB_22      -0.1085111000
_diffrn_orient_matrix_UB_23      0.0127457000
_diffrn_orient_matrix_UB_31      -0.0060765000
_diffrn_orient_matrix_UB_32      0.0195987000
_diffrn_orient_matrix_UB_33      0.0881214000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.718
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2692
_reflns_number_total             2860
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.106
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 
;
 Flack x determined using 1089 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(9)
_refine_ls_extinction_coef       0.0036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         2860
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+0.1046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0646
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4750(3) 0.16102(13) 0.54873(11) 0.0230(4) Uani 1 1 d . . . . .
C2 C 0.6169(3) 0.17078(14) 0.61430(11) 0.0212(4) Uani 1 1 d . . . . .
H2 H 0.708(3) 0.2120(15) 0.5932(12) 0.019(5) Uiso 1 1 d . . . . .
C3 C 0.5393(3) 0.21472(15) 0.69058(11) 0.0214(4) Uani 1 1 d . . . . .
H3 H 0.468(3) 0.1609(15) 0.7167(12) 0.021(5) Uiso 1 1 d . . . . .
C4 C 0.6960(3) 0.24765(17) 0.74590(12) 0.0285(4) Uani 1 1 d . . . . .
H4A H 0.640(3) 0.2608(17) 0.7964(15) 0.036(6) Uiso 1 1 d . . . . .
H4B H 0.791(4) 0.191(2) 0.7533(15) 0.043(7) Uiso 1 1 d . . . . .
C5 C 0.7938(3) 0.34526(16) 0.72033(11) 0.0270(4) Uani 1 1 d . . . . .
C6 C 0.6707(3) 0.43344(15) 0.69450(12) 0.0257(4) Uani 1 1 d . . . . .
H6 H 0.609(3) 0.4550(17) 0.7424(14) 0.031(6) Uiso 1 1 d . . . . .
C7 C 0.7831(4) 0.52313(17) 0.66074(14) 0.0343(5) Uani 1 1 d . . . . .
H7A H 0.878(4) 0.4955(19) 0.6227(15) 0.042(7) Uiso 1 1 d . . . . .
H7B H 0.864(4) 0.5564(19) 0.7028(15) 0.043(7) Uiso 1 1 d . . . . .
C8 C 0.6638(4) 0.60441(16) 0.62404(13) 0.0380(6) Uani 1 1 d . . . . .
C9 C 0.4847(4) 0.58932(16) 0.60875(13) 0.0358(5) Uani 1 1 d . . . . .
H9 H 0.411(3) 0.6449(18) 0.5858(15) 0.045(7) Uiso 1 1 d . . . . .
C10 C 0.3824(3) 0.48972(16) 0.62417(13) 0.0303(5) Uani 1 1 d . . . . .
H10A H 0.301(4) 0.4980(18) 0.6700(14) 0.033(6) Uiso 1 1 d . . . . .
H10B H 0.295(4) 0.4752(17) 0.5805(15) 0.042(7) Uiso 1 1 d . . . . .
C11 C 0.5142(3) 0.39913(14) 0.63900(11) 0.0227(4) Uani 1 1 d . . . . .
H11 H 0.569(3) 0.3806(15) 0.5902(12) 0.020(5) Uiso 1 1 d . . . . .
C12 C 0.4098(3) 0.30530(15) 0.67271(11) 0.0222(4) Uani 1 1 d . . . . .
H12 H 0.354(3) 0.3268(16) 0.7210(13) 0.024(5) Uiso 1 1 d . . . . .
C13 C 0.2546(3) 0.26547(16) 0.62187(12) 0.0255(4) Uani 1 1 d . . . . .
H13A H 0.170(3) 0.3198(18) 0.6044(13) 0.033(6) Uiso 1 1 d . . . . .
H13B H 0.183(3) 0.2067(15) 0.6494(12) 0.019(5) Uiso 1 1 d . . . . .
C14 C 0.7006(3) 0.06403(15) 0.62569(11) 0.0230(4) Uani 1 1 d . . . . .
C15 C 0.7604(5) 0.7045(2) 0.6048(2) 0.0582(8) Uani 1 1 d . . . . .
H15A H 0.876(4) 0.6916(19) 0.5693(16) 0.048(7) Uiso 1 1 d . . . . .
H15B H 0.672(4) 0.758(2) 0.5815(18) 0.066(9) Uiso 1 1 d . . . . .
H15C H 0.821(5) 0.740(2) 0.650(2) 0.071(10) Uiso 1 1 d . . . . .
C16 C 0.9588(3) -0.04469(15) 0.60330(13) 0.0267(4) Uani 1 1 d . . . . .
H16A H 0.889(3) -0.0898(19) 0.5634(14) 0.044(7) Uiso 1 1 d . . . . .
H16B H 0.934(3) -0.0716(17) 0.6545(13) 0.029(6) Uiso 1 1 d . . . . .
C17 C 1.1625(3) -0.03325(18) 0.58899(14) 0.0302(5) Uani 1 1 d . . . . .
H17A H 1.220(3) -0.100(2) 0.5905(17) 0.052(8) Uiso 1 1 d . . . . .
H17B H 1.184(3) 0.0031(17) 0.5410(15) 0.036(6) Uiso 1 1 d . . . . .
H17C H 1.220(4) 0.0068(19) 0.6304(15) 0.035(7) Uiso 1 1 d . . . . .
O1 O 0.32253(19) 0.22010(10) 0.54933(8) 0.0266(3) Uani 1 1 d . . . . .
O2 O 0.50277(19) 0.10492(11) 0.49389(8) 0.0309(3) Uani 1 1 d . . . . .
O3 O 0.87539(18) 0.05853(9) 0.59998(8) 0.0237(3) Uani 1 1 d . . . . .
O4 O 0.6167(2) -0.00681(11) 0.65468(9) 0.0343(4) Uani 1 1 d . . . . .
O5 O 0.9622(2) 0.35244(13) 0.72343(9) 0.0372(4) 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 1.527(3) . ?
C1 O1 1.335(2) . ?
C1 O2 1.208(2) . ?
C2 H2 0.92(2) . ?
C2 C3 1.537(3) . ?
C2 C14 1.519(3) . ?
C3 H3 0.98(2) . ?
C3 C4 1.535(3) . ?
C3 C12 1.527(3) . ?
C4 H4A 0.98(3) . ?
C4 H4B 1.01(3) . ?
C4 C5 1.510(3) . ?
C5 C6 1.510(3) . ?
C5 O5 1.214(2) . ?
C6 H6 0.98(2) . ?
C6 C7 1.529(3) . ?
C6 C11 1.541(3) . ?
C7 H7A 1.01(3) . ?
C7 H7B 1.02(3) . ?
C7 C8 1.496(4) . ?
C8 C9 1.328(4) . ?
C8 C15 1.505(3) . ?
C9 H9 0.98(2) . ?
C9 C10 1.507(3) . ?
C10 H10A 0.99(3) . ?
C10 H10B 1.00(3) . ?
C10 C11 1.528(3) . ?
C11 H11 0.96(2) . ?
C11 C12 1.540(3) . ?
C12 H12 0.97(2) . ?
C12 C13 1.509(3) . ?
C13 H13A 0.98(2) . ?
C13 H13B 1.03(2) . ?
C13 O1 1.465(2) . ?
C14 O3 1.333(2) . ?
C14 O4 1.205(2) . ?
C15 H15A 1.05(3) . ?
C15 H15B 1.02(3) . ?
C15 H15C 1.01(3) . ?
C16 H16A 1.03(2) . ?
C16 H16B 0.97(2) . ?
C16 C17 1.491(3) . ?
C16 O3 1.464(2) . ?
C17 H17A 0.96(3) . ?
C17 H17B 0.96(3) . ?
C17 H17C 0.98(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 119.62(16) . . ?
O2 C1 C2 121.21(18) . . ?
O2 C1 O1 119.04(18) . . ?
C1 C2 H2 103.3(13) . . ?
C1 C2 C3 114.91(16) . . ?
C3 C2 H2 112.4(13) . . ?
C14 C2 C1 106.53(15) . . ?
C14 C2 H2 107.3(12) . . ?
C14 C2 C3 111.68(15) . . ?
C2 C3 H3 108.8(12) . . ?
C4 C3 C2 111.57(16) . . ?
C4 C3 H3 107.3(12) . . ?
C12 C3 C2 109.41(15) . . ?
C12 C3 H3 108.6(12) . . ?
C12 C3 C4 111.01(16) . . ?
C3 C4 H4A 107.3(15) . . ?
C3 C4 H4B 111.7(14) . . ?
H4A C4 H4B 107.1(19) . . ?
C5 C4 C3 113.06(17) . . ?
C5 C4 H4A 107.9(13) . . ?
C5 C4 H4B 109.5(14) . . ?
C6 C5 C4 116.46(17) . . ?
O5 C5 C4 120.9(2) . . ?
O5 C5 C6 122.6(2) . . ?
C5 C6 H6 103.4(13) . . ?
C5 C6 C7 112.12(17) . . ?
C5 C6 C11 113.08(16) . . ?
C7 C6 H6 110.1(13) . . ?
C7 C6 C11 111.57(18) . . ?
C11 C6 H6 106.1(13) . . ?
C6 C7 H7A 109.6(14) . . ?
C6 C7 H7B 110.4(14) . . ?
H7A C7 H7B 103(2) . . ?
C8 C7 C6 113.08(19) . . ?
C8 C7 H7A 111.1(14) . . ?
C8 C7 H7B 109.1(14) . . ?
C7 C8 C15 115.7(2) . . ?
C9 C8 C7 122.4(2) . . ?
C9 C8 C15 121.9(3) . . ?
C8 C9 H9 119.9(14) . . ?
C8 C9 C10 124.3(2) . . ?
C10 C9 H9 115.8(14) . . ?
C9 C10 H10A 109.7(14) . . ?
C9 C10 H10B 109.6(14) . . ?
C9 C10 C11 112.57(19) . . ?
H10A C10 H10B 104(2) . . ?
C11 C10 H10A 108.5(14) . . ?
C11 C10 H10B 111.8(14) . . ?
C6 C11 H11 108.3(12) . . ?
C10 C11 C6 109.54(16) . . ?
C10 C11 H11 107.5(12) . . ?
C10 C11 C12 111.48(17) . . ?
C12 C11 C6 110.36(15) . . ?
C12 C11 H11 109.6(12) . . ?
C3 C12 C11 112.61(16) . . ?
C3 C12 H12 107.5(13) . . ?
C11 C12 H12 107.5(13) . . ?
C13 C12 C3 107.74(16) . . ?
C13 C12 C11 114.19(17) . . ?
C13 C12 H12 106.9(13) . . ?
C12 C13 H13A 113.2(14) . . ?
C12 C13 H13B 110.6(11) . . ?
H13A C13 H13B 111.1(17) . . ?
O1 C13 C12 112.72(16) . . ?
O1 C13 H13A 103.5(13) . . ?
O1 C13 H13B 105.2(11) . . ?
O3 C14 C2 112.21(16) . . ?
O4 C14 C2 123.18(18) . . ?
O4 C14 O3 124.61(18) . . ?
C8 C15 H15A 111.0(14) . . ?
C8 C15 H15B 112.6(18) . . ?
C8 C15 H15C 115.1(18) . . ?
H15A C15 H15B 112(2) . . ?
H15A C15 H15C 101(2) . . ?
H15B C15 H15C 105(2) . . ?
H16A C16 H16B 108.3(19) . . ?
C17 C16 H16A 114.9(14) . . ?
C17 C16 H16B 111.6(14) . . ?
O3 C16 H16A 107.0(14) . . ?
O3 C16 H16B 106.8(13) . . ?
O3 C16 C17 107.70(17) . . ?
C16 C17 H17A 109.2(16) . . ?
C16 C17 H17B 110.3(15) . . ?
C16 C17 H17C 110.5(15) . . ?
H17A C17 H17B 113(2) . . ?
H17A C17 H17C 106(2) . . ?
H17B C17 H17C 107.5(19) . . ?
C1 O1 C13 120.61(15) . . ?
C14 O3 C16 114.87(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
C1 C2 C3 C4 -165.59(16) . . . . ?
C1 C2 C3 C12 -42.4(2) . . . . ?
C1 C2 C14 O3 107.76(17) . . . . ?
C1 C2 C14 O4 -72.2(2) . . . . ?
C2 C1 O1 C13 -22.0(2) . . . . ?
C2 C3 C4 C5 72.8(2) . . . . ?
C2 C3 C12 C11 -67.3(2) . . . . ?
C2 C3 C12 C13 59.5(2) . . . . ?
C2 C14 O3 C16 -175.09(15) . . . . ?
C3 C2 C14 O3 -126.03(17) . . . . ?
C3 C2 C14 O4 54.0(3) . . . . ?
C3 C4 C5 C6 45.5(2) . . . . ?
C3 C4 C5 O5 -137.0(2) . . . . ?
C3 C12 C13 O1 -58.7(2) . . . . ?
C4 C3 C12 C11 56.2(2) . . . . ?
C4 C3 C12 C13 -176.96(16) . . . . ?
C4 C5 C6 C7 -173.07(17) . . . . ?
C4 C5 C6 C11 -45.9(2) . . . . ?
C5 C6 C7 C8 171.44(17) . . . . ?
C5 C6 C11 C10 172.79(17) . . . . ?
C5 C6 C11 C12 49.7(2) . . . . ?
C6 C7 C8 C9 -12.9(3) . . . . ?
C6 C7 C8 C15 167.6(2) . . . . ?
C6 C11 C12 C3 -56.2(2) . . . . ?
C6 C11 C12 C13 -179.48(16) . . . . ?
C7 C6 C11 C10 -59.7(2) . . . . ?
C7 C6 C11 C12 177.18(16) . . . . ?
C7 C8 C9 C10 -1.6(3) . . . . ?
C8 C9 C10 C11 -15.2(3) . . . . ?
C9 C10 C11 C6 44.5(2) . . . . ?
C9 C10 C11 C12 166.94(16) . . . . ?
C10 C11 C12 C3 -178.15(16) . . . . ?
C10 C11 C12 C13 58.6(2) . . . . ?
C11 C6 C7 C8 43.4(2) . . . . ?
C11 C12 C13 O1 67.2(2) . . . . ?
C12 C3 C4 C5 -49.5(2) . . . . ?
C12 C13 O1 C1 40.6(2) . . . . ?
C14 C2 C3 C4 72.9(2) . . . . ?
C14 C2 C3 C12 -163.84(15) . . . . ?
C15 C8 C9 C10 177.8(2) . . . . ?
C17 C16 O3 C14 -168.10(17) . . . . ?
O1 C1 C2 C3 23.3(2) . . . . ?
O1 C1 C2 C14 147.54(16) . . . . ?
O2 C1 C2 C3 -160.87(17) . . . . ?
O2 C1 C2 C14 -36.6(2) . . . . ?
O2 C1 O1 C13 162.13(17) . . . . ?
O4 C14 O3 C16 4.9(3) . . . . ?
O5 C5 C6 C7 9.5(3) . . . . ?
O5 C5 C6 C11 136.8(2) . . . . ?

_olex2_date_sample_data_collection 2021-05-20
_olex2_date_sample_submission    2021-05-18
_olex2_exptl_crystal_mounting_method 'oil on 100 micrometre micromount'
_olex2_submission_original_sample_id LJG-4-45-1
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.231
_oxdiff_exptl_absorpt_empirical_full_min 0.811
