# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_81210c_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2059410'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;Fudan University
China
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H90 O10 Y2'
_chemical_formula_weight         1509.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 '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                   12.360(10)
_cell_length_b                   15.060(3)
_cell_length_c                   23.844(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.70(3)
_cell_angle_gamma                90
_cell_volume                     4361(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6034
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      56.04

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.459
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5691
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31131
_diffrn_reflns_av_unetI/netI     0.1224
_diffrn_reflns_av_R_equivalents  0.1357
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.035
_diffrn_reflns_theta_max         52.998
_diffrn_reflns_theta_full        52.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7662
_reflns_number_gt                4963
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.1200P)²+0.4342P] 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         7662
_refine_ls_number_parameters     460
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.2136
_refine_ls_wR_factor_gt          0.1927
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Y1 Y 0.43417(4) 0.45705(3) 0.55898(2) 0.03819(18) Uani 1 1 d . . . . .
O1 O 0.3123(3) 0.3580(3) 0.53127(18) 0.0490(10) Uani 1 1 d . . . . .
O2 O 0.4306(3) 0.5661(3) 0.49231(16) 0.0406(8) Uani 1 1 d . . . . .
O3 O 0.5046(3) 0.5360(3) 0.62918(17) 0.0481(9) Uani 1 1 d . . . . .
O4 O 0.5251(4) 0.3403(3) 0.61694(19) 0.0574(11) Uani 1 1 d . . . . .
O5 O 0.2650(3) 0.5259(3) 0.57756(17) 0.0440(9) Uani 1 1 d . . . . .
C1 C 0.6265(8) 0.6023(7) 0.8231(3) 0.081(2) Uani 1 1 d . . . . .
H1 H 0.6835 0.6268 0.8511 0.097 Uiso 1 1 calc R U . . .
C2 C 0.6199(7) 0.6261(6) 0.7661(3) 0.071(2) Uani 1 1 d . . . . .
H2 H 0.6699 0.6681 0.7557 0.085 Uiso 1 1 calc R U . . .
C3 C 0.4687(7) 0.5263(6) 0.7423(3) 0.0683(19) Uani 1 1 d . . . . .
H3 H 0.4143 0.4974 0.7151 0.082 Uiso 1 1 calc R U . . .
C4 C 0.4777(8) 0.5075(7) 0.7996(4) 0.082(2) Uani 1 1 d . . . . .
H4 H 0.4279 0.4661 0.8109 0.099 Uiso 1 1 calc R U . . .
C5 C 0.5538(9) 0.5452(7) 0.8397(3) 0.085(3) Uani 1 1 d . . . . .
H5 H 0.5568 0.5322 0.8789 0.102 Uiso 1 1 calc R U . . .
C6 C 0.5393(5) 0.5878(5) 0.7244(3) 0.0538(15) Uani 1 1 d . . . . .
C7 C 0.5575(6) 0.7724(5) 0.6719(3) 0.0591(16) Uani 1 1 d . . . . .
C8 C 0.4838(8) 0.7958(6) 0.7076(4) 0.077(2) Uani 1 1 d . . . . .
H8 H 0.4265 0.7559 0.7122 0.092 Uiso 1 1 calc R U . . .
C9 C 0.4936(11) 0.8769(7) 0.7363(4) 0.102(3) Uani 1 1 d . . . . .
H9 H 0.4440 0.8919 0.7608 0.122 Uiso 1 1 calc R U . . .
C10 C 0.5780(13) 0.9364(8) 0.7287(5) 0.117(4) Uani 1 1 d . . . . .
H10 H 0.5849 0.9918 0.7480 0.140 Uiso 1 1 calc R U . . .
C11 C 0.6468(11) 0.9157(7) 0.6951(5) 0.105(4) Uani 1 1 d . . . . .
H11 H 0.7017 0.9573 0.6898 0.126 Uiso 1 1 calc R U . . .
C12 C 0.6417(7) 0.8328(6) 0.6665(4) 0.072(2) Uani 1 1 d . . . . .
H12 H 0.6948 0.8183 0.6438 0.086 Uiso 1 1 calc R U . . .
C13 C 0.2732(5) 0.6607(4) 0.4652(2) 0.0452(13) Uani 1 1 d . . . . .
C14 C 0.2089(6) 0.7340(5) 0.4720(3) 0.0618(17) Uani 1 1 d . . . . .
H14 H 0.2354 0.7768 0.5006 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1070(7) 0.7455(6) 0.4378(4) 0.076(2) Uani 1 1 d . . . . .
H15 H 0.0644 0.7964 0.4429 0.091 Uiso 1 1 calc R U . . .
C16 C 0.0667(6) 0.6849(6) 0.3969(4) 0.073(2) Uani 1 1 d . . . . .
H16 H -0.0038 0.6934 0.3737 0.088 Uiso 1 1 calc R U . . .
C17 C 0.1274(6) 0.6122(6) 0.3892(3) 0.0687(19) Uani 1 1 d . . . . .
H17 H 0.0993 0.5693 0.3610 0.082 Uiso 1 1 calc R U . . .
C18 C 0.2315(5) 0.6011(5) 0.4232(3) 0.0550(15) Uani 1 1 d . . . . .
H18 H 0.2745 0.5510 0.4171 0.066 Uiso 1 1 calc R U . . .
C19 C 0.1754(8) 0.2850(6) 0.4517(4) 0.080(2) Uani 1 1 d . . . . .
C20 C 0.1919(5) 0.3543(6) 0.4169(3) 0.0618(18) Uani 1 1 d . . . . .
H20 H 0.2339 0.4038 0.4334 0.074 Uiso 1 1 calc R U . . .
C21 C 0.1510(7) 0.3557(8) 0.3596(3) 0.084(3) Uani 1 1 d . . . . .
H21 H 0.1652 0.4056 0.3377 0.101 Uiso 1 1 calc R U . . .
C22 C 0.0900(10) 0.2865(13) 0.3330(6) 0.126(5) Uani 1 1 d . . . . .
H22 H 0.0617 0.2853 0.2931 0.151 Uiso 1 1 calc R U . . .
C23 C 0.0734(13) 0.2190(14) 0.3693(14) 0.178(11) Uani 1 1 d . . . . .
H23 H 0.0292 0.1704 0.3533 0.213 Uiso 1 1 calc R U . . .
C24 C 0.1169(15) 0.2160(11) 0.4284(11) 0.160(8) Uani 1 1 d . . . . .
H24 H 0.1047 0.1661 0.4507 0.193 Uiso 1 1 calc R U . . .
C25 C 0.2356(7) 0.2516(7) 0.6151(5) 0.084(2) Uani 1 1 d . U . . .
C26 C 0.2735(6) 0.3223(6) 0.6506(3) 0.0621(18) Uani 1 1 d . . . . .
H26 H 0.2860 0.3781 0.6343 0.075 Uiso 1 1 calc R U . . .
C27 C 0.2933(7) 0.3134(8) 0.7092(4) 0.084(3) Uani 1 1 d . . . . .
H27 H 0.3167 0.3637 0.7323 0.101 Uiso 1 1 calc R U . . .
C28 C 0.2802(11) 0.2342(12) 0.7348(6) 0.134(5) Uani 1 1 d . . . . .
H28 H 0.2942 0.2294 0.7753 0.161 Uiso 1 1 calc R U . . .
C29 C 0.2478(18) 0.1646(17) 0.7027(10) 0.174(7) Uani 1 1 d . U . . .
H29 H 0.2429 0.1083 0.7200 0.209 Uiso 1 1 calc R U . . .
C30 C 0.2215(11) 0.1721(10) 0.6454(8) 0.136(4) Uani 1 1 d . U . . .
H30 H 0.1919 0.1216 0.6241 0.163 Uiso 1 1 calc R U . . .
C31 C 0.5296(5) 0.6074(5) 0.6623(3) 0.0496(14) Uani 1 1 d . . . . .
C32 C 0.5453(5) 0.6873(5) 0.6398(3) 0.0503(14) Uani 1 1 d . . . . .
C33 C 0.5445(5) 0.6930(5) 0.5759(3) 0.0529(15) Uani 1 1 d . . . . .
H33A H 0.5915 0.7436 0.5689 0.063 Uiso 1 1 calc R U . . .
H33B H 0.5783 0.6383 0.5639 0.063 Uiso 1 1 calc R U . . .
C34 C 0.4335(5) 0.7044(4) 0.5392(3) 0.0451(13) Uani 1 1 d . . . . .
H34 H 0.3957 0.7583 0.5434 0.054 Uiso 1 1 calc R U . . .
C35 C 0.3824(4) 0.6465(4) 0.5013(2) 0.0413(12) Uani 1 1 d . . . . .
C36 C 0.2382(6) 0.2968(6) 0.5240(6) 0.090(3) Uani 1 1 d . . . . .
C37 C 0.1971(9) 0.2477(8) 0.5543(5) 0.093(3) Uani 1 1 d . U . . .
H37 H 0.1407 0.2073 0.5383 0.112 Uiso 1 1 calc R U . . .
C38 C 0.1539(5) 0.4997(5) 0.5489(3) 0.0518(14) Uani 1 1 d . . . . .
H38A H 0.1499 0.4965 0.5071 0.062 Uiso 1 1 calc R U . . .
H38B H 0.1346 0.4408 0.5627 0.062 Uiso 1 1 calc R U . . .
C39 C 0.0786(6) 0.5679(7) 0.5630(5) 0.091(3) Uani 1 1 d . . . . .
H39A H 0.0057 0.5425 0.5652 0.110 Uiso 1 1 calc R U . . .
H39B H 0.0691 0.6167 0.5347 0.110 Uiso 1 1 calc R U . . .
C41 C 0.2554(7) 0.5975(5) 0.6170(3) 0.0680(18) Uani 1 1 d . U . . .
H41A H 0.2783 0.6547 0.6024 0.082 Uiso 1 1 calc R U . . .
H41B H 0.3015 0.5857 0.6548 0.082 Uiso 1 1 calc R U . . .
C42 C 0.5964(7) 0.3530(7) 0.6733(3) 0.074(2) Uani 1 1 d . . . . .
H42A H 0.6492 0.4020 0.6719 0.089 Uiso 1 1 calc R U . . .
H42B H 0.5516 0.3672 0.7025 0.089 Uiso 1 1 calc R U . . .
C43 C 0.6547(8) 0.2691(8) 0.6867(5) 0.099(3) Uani 1 1 d . . . . .
H43A H 0.6769 0.2607 0.7284 0.119 Uiso 1 1 calc R U . . .
H43B H 0.7207 0.2656 0.6688 0.119 Uiso 1 1 calc R U . . .
C44 C 0.5695(9) 0.2026(8) 0.6613(5) 0.104(4) Uani 1 1 d . . . . .
H44A H 0.5147 0.1931 0.6861 0.125 Uiso 1 1 calc R U . . .
H44B H 0.6036 0.1450 0.6546 0.125 Uiso 1 1 calc R U . . .
C45 C 0.5168(6) 0.2465(5) 0.6048(3) 0.0637(18) Uani 1 1 d . . . . .
H45A H 0.5571 0.2307 0.5740 0.076 Uiso 1 1 calc R U . . .
H45B H 0.4389 0.2283 0.5933 0.076 Uiso 1 1 calc R U . . .
C48 C 0.1377(8) 0.5996(8) 0.6209(5) 0.094(2) Uani 1 1 d . U . . .
H48A H 0.1144 0.6606 0.6287 0.112 Uiso 1 1 calc R U . . .
H48B H 0.1227 0.5596 0.6515 0.112 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
Y1 O3 2.105(4) . ?
Y1 O1 2.135(4) . ?
Y1 O2 2.274(4) 3_666 ?
Y1 O2 2.280(4) . ?
Y1 O4 2.385(4) . ?
Y1 O5 2.447(4) . ?
Y1 Y1 3.7326(14) 3_666 ?
O1 C36 1.288(9) . ?
O2 C35 1.384(7) . ?
O2 Y1 2.274(4) 3_666 ?
O3 C31 1.336(8) . ?
O4 C45 1.441(9) . ?
O4 C42 1.476(8) . ?
O5 C41 1.451(8) . ?
O5 C38 1.469(7) . ?
C1 C5 1.355(14) . ?
C1 C2 1.393(12) . ?
C1 H1 0.9500 . ?
C2 C6 1.395(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(11) . ?
C3 C6 1.393(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.337(14) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C31 1.492(9) . ?
C7 C8 1.401(11) . ?
C7 C12 1.407(11) . ?
C7 C32 1.486(10) . ?
C8 C9 1.395(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.412(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.308(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.418(14) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.371(10) . ?
C13 C14 1.388(9) . ?
C13 C35 1.476(8) . ?
C14 C15 1.378(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.361(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.359(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.328(19) . ?
C19 C20 1.373(13) . ?
C19 C36 1.762(16) . ?
C20 C21 1.366(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.37(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.41(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.387(12) . ?
C25 C30 1.43(2) . ?
C25 C37 1.440(15) . ?
C26 C27 1.379(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.363(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.32(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.35(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.345(10) . ?
C32 C33 1.524(9) . ?
C33 C34 1.495(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.328(9) . ?
C34 H34 0.9500 . ?
C36 C37 1.210(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.467(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C48 1.513(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 C48 1.474(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.460(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.498(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.532(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?

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
O3 Y1 O1 143.53(16) . . ?
O3 Y1 O2 106.11(15) . 3_666 ?
O1 Y1 O2 105.86(15) . 3_666 ?
O3 Y1 O2 95.71(16) . . ?
O1 Y1 O2 111.45(16) . . ?
O2 Y1 O2 69.91(15) 3_666 . ?
O3 Y1 O4 82.81(17) . . ?
O1 Y1 O4 83.91(17) . . ?
O2 Y1 O4 83.34(15) 3_666 . ?
O2 Y1 O4 151.76(14) . . ?
O3 Y1 O5 81.83(15) . . ?
O1 Y1 O5 76.97(15) . . ?
O2 Y1 O5 154.23(14) 3_666 . ?
O2 Y1 O5 85.08(13) . . ?
O4 Y1 O5 122.29(15) . . ?
O3 Y1 Y1 103.29(12) . 3_666 ?
O1 Y1 Y1 112.95(12) . 3_666 ?
O2 Y1 Y1 35.01(10) 3_666 3_666 ?
O2 Y1 Y1 34.90(9) . 3_666 ?
O4 Y1 Y1 117.87(12) . 3_666 ?
O5 Y1 Y1 119.76(10) . 3_666 ?
C36 O1 Y1 169.8(7) . . ?
C35 O2 Y1 126.7(3) . 3_666 ?
C35 O2 Y1 118.4(3) . . ?
Y1 O2 Y1 110.09(15) 3_666 . ?
C31 O3 Y1 160.2(4) . . ?
C45 O4 C42 108.5(6) . . ?
C45 O4 Y1 126.7(4) . . ?
C42 O4 Y1 124.7(5) . . ?
C41 O5 C38 108.6(5) . . ?
C41 O5 Y1 127.5(4) . . ?
C38 O5 Y1 123.9(3) . . ?
C5 C1 C2 121.7(8) . . ?
C5 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C6 119.7(9) . . ?
C1 C2 H2 120.2 . . ?
C6 C2 H2 120.2 . . ?
C4 C3 C6 120.1(8) . . ?
C4 C3 H3 120.0 . . ?
C6 C3 H3 120.0 . . ?
C5 C4 C3 122.5(9) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C1 118.5(8) . . ?
C4 C5 H5 120.7 . . ?
C1 C5 H5 120.7 . . ?
C3 C6 C2 117.4(7) . . ?
C3 C6 C31 119.8(6) . . ?
C2 C6 C31 122.8(7) . . ?
C8 C7 C12 117.9(8) . . ?
C8 C7 C32 120.9(7) . . ?
C12 C7 C32 121.2(7) . . ?
C9 C8 C7 120.8(9) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.4(10) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 120.4(11) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.9(11) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C11 119.5(9) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C18 C13 C14 117.4(6) . . ?
C18 C13 C35 120.7(5) . . ?
C14 C13 C35 121.9(6) . . ?
C15 C14 C13 120.7(8) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.8(7) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.0(7) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.3(8) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C13 C18 C17 121.8(6) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C24 C19 C20 118.1(13) . . ?
C24 C19 C36 126.6(13) . . ?
C20 C19 C36 115.3(8) . . ?
C21 C20 C19 123.2(9) . . ?
C21 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C20 C21 C22 121.4(12) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 113.9(13) . . ?
C21 C22 H22 123.1 . . ?
C23 C22 H22 123.1 . . ?
C22 C23 C24 125.3(14) . . ?
C22 C23 H23 117.3 . . ?
C24 C23 H23 117.3 . . ?
C19 C24 C23 118.1(18) . . ?
C19 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
C26 C25 C30 113.2(11) . . ?
C26 C25 C37 131.1(10) . . ?
C30 C25 C37 115.3(11) . . ?
C27 C26 C25 121.3(9) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C26 121.8(12) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 118.9(16) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 121(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 123.7(16) . . ?
C29 C30 H30 118.1 . . ?
C25 C30 H30 118.1 . . ?
O3 C31 C32 121.2(6) . . ?
O3 C31 C6 113.2(6) . . ?
C32 C31 C6 125.5(6) . . ?
C31 C32 C7 125.0(6) . . ?
C31 C32 C33 118.3(6) . . ?
C7 C32 C33 116.5(6) . . ?
C34 C33 C32 115.2(5) . . ?
C34 C33 H33A 108.5 . . ?
C32 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C32 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C35 C34 C33 126.3(6) . . ?
C35 C34 H34 116.9 . . ?
C33 C34 H34 116.9 . . ?
C34 C35 O2 121.1(5) . . ?
C34 C35 C13 124.7(5) . . ?
O2 C35 C13 114.1(5) . . ?
C37 C36 O1 136.4(12) . . ?
C37 C36 C19 111.4(8) . . ?
O1 C36 C19 112.1(9) . . ?
C36 C37 C25 118.6(11) . . ?
C36 C37 H37 120.7 . . ?
C25 C37 H37 120.7 . . ?
C39 C38 O5 106.4(6) . . ?
C39 C38 H38A 110.4 . . ?
O5 C38 H38A 110.4 . . ?
C39 C38 H38B 110.4 . . ?
O5 C38 H38B 110.4 . . ?
H38A C38 H38B 108.6 . . ?
C38 C39 C48 102.1(7) . . ?
C38 C39 H39A 111.3 . . ?
C48 C39 H39A 111.3 . . ?
C38 C39 H39B 111.3 . . ?
C48 C39 H39B 111.3 . . ?
H39A C39 H39B 109.2 . . ?
O5 C41 C48 104.9(7) . . ?
O5 C41 H41A 110.8 . . ?
C48 C41 H41A 110.8 . . ?
O5 C41 H41B 110.8 . . ?
C48 C41 H41B 110.8 . . ?
H41A C41 H41B 108.8 . . ?
C43 C42 O4 105.9(8) . . ?
C43 C42 H42A 110.6 . . ?
O4 C42 H42A 110.6 . . ?
C43 C42 H42B 110.6 . . ?
O4 C42 H42B 110.6 . . ?
H42A C42 H42B 108.7 . . ?
C42 C43 C44 102.0(8) . . ?
C42 C43 H43A 111.4 . . ?
C44 C43 H43A 111.4 . . ?
C42 C43 H43B 111.4 . . ?
C44 C43 H43B 111.4 . . ?
H43A C43 H43B 109.2 . . ?
C43 C44 C45 102.7(8) . . ?
C43 C44 H44A 111.2 . . ?
C45 C44 H44A 111.2 . . ?
C43 C44 H44B 111.2 . . ?
C45 C44 H44B 111.2 . . ?
H44A C44 H44B 109.1 . . ?
O4 C45 C44 104.1(7) . . ?
O4 C45 H45A 110.9 . . ?
C44 C45 H45A 110.9 . . ?
O4 C45 H45B 110.9 . . ?
C44 C45 H45B 110.9 . . ?
H45A C45 H45B 108.9 . . ?
C41 C48 C39 104.5(8) . . ?
C41 C48 H48A 110.8 . . ?
C39 C48 H48A 110.8 . . ?
C41 C48 H48B 110.8 . . ?
C39 C48 H48B 110.8 . . ?
H48A C48 H48B 108.9 . . ?

_refine_diff_density_max         1.175
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.111



####################################################################### 
# 
# 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_ga_90730aa_a
_database_code_depnum_ccdc_archive 'CCDC 2059441'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;Fudan University
China
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_audit_creation_date             2020-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H20 O'
_chemical_formula_sum            'C22 H20 O'
_chemical_formula_weight         300.38
_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 0.0148 0.0070 '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 0.0412 0.0250 '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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   10.7579(7)
_cell_length_b                   8.3156(5)
_cell_length_c                   37.093(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3318.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      59.31
_cell_measurement_theta_min      4.13
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8255
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1360 before and 0.0420 after correction.
The Ratio of minimum to maximum transmission is 0.8506.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            15401
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        52.998
_diffrn_reflns_theta_max         52.998
_diffrn_reflns_theta_min         4.133
_diffrn_ambient_temperature      302.39
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2641
_reflns_number_total             2910
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.113
_refine_diff_density_min         -0.107
_refine_diff_density_rms         0.021
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.052
_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)+(0.0442P)²+0.4992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.26727(12) 0.98345(14) 0.43394(3) 0.0587(3) Uani 1 1 d . . . . .
H1 H 0.201094 1.046352 0.441781 0.070 Uiso 1 1 calc R . . . .
C2 C 0.28951(13) 0.96846(16) 0.39801(3) 0.0674(3) Uani 1 1 d . . . . .
H2 H 0.238071 1.019942 0.381492 0.081 Uiso 1 1 calc R . . . .
C3 C 0.39003(14) 0.87537(16) 0.38577(4) 0.0679(4) Uani 1 1 d . . . . .
H3 H 0.404704 0.865661 0.361160 0.081 Uiso 1 1 calc R . . . .
C4 C 0.46607(12) 0.79932(15) 0.40961(3) 0.0599(3) Uani 1 1 d . . . . .
H4 H 0.532990 0.739500 0.401127 0.072 Uiso 1 1 calc R . . . .
C5 C 0.44453(10) 0.81018(12) 0.44718(3) 0.0481(3) Uani 1 1 d . . . . .
C6 C 0.51764(10) 0.72803(14) 0.47282(3) 0.0550(3) Uani 1 1 d . . . . .
H6 H 0.584868 0.666728 0.465105 0.066 Uiso 1 1 calc R . . . .
C7 C 0.49151(10) 0.73693(14) 0.50861(3) 0.0534(3) Uani 1 1 d . . . . .
H7 H 0.540146 0.679994 0.524938 0.064 Uiso 1 1 calc R . . . .
C8 C 0.39126(9) 0.83166(13) 0.52143(3) 0.0463(3) Uani 1 1 d . . . . .
C9 C 0.32086(10) 0.91478(12) 0.49694(3) 0.0470(3) Uani 1 1 d . . . . .
H9 H 0.256457 0.979634 0.505208 0.056 Uiso 1 1 calc R . . . .
C10 C 0.34331(10) 0.90478(12) 0.45956(3) 0.0465(3) Uani 1 1 d . . . . .
C11 C 0.35878(10) 0.84291(14) 0.56050(3) 0.0498(3) Uani 1 1 d . . . . .
C12 C 0.43052(10) 0.74394(15) 0.58743(3) 0.0542(3) Uani 1 1 d . . . . .
H12A H 0.514664 0.785232 0.589035 0.065 Uiso 1 1 calc R . . . .
H12B H 0.435225 0.633875 0.578883 0.065 Uiso 1 1 calc R . . . .
C13 C 0.37271(12) 0.74505(17) 0.62465(3) 0.0650(3) Uani 1 1 d . . . . .
H13A H 0.363496 0.855605 0.632555 0.078 Uiso 1 1 calc R . . . .
H13B H 0.290294 0.698155 0.623226 0.078 Uiso 1 1 calc R . . . .
C14 C 0.44749(11) 0.65417(16) 0.65239(3) 0.0573(3) Uani 1 1 d . . . . .
C15 C 0.41738(12) 0.50334(16) 0.66018(3) 0.0615(3) Uani 1 1 d . . . . .
H15 H 0.348617 0.464873 0.647670 0.074 Uiso 1 1 calc R . . . .
C16 C 0.47321(13) 0.38635(15) 0.68501(3) 0.0611(3) Uani 1 1 d . . . . .
C17 C 0.59684(14) 0.38822(19) 0.69637(4) 0.0725(4) Uani 1 1 d . . . . .
H17 H 0.649775 0.468685 0.688163 0.087 Uiso 1 1 calc R . . . .
C18 C 0.64169(18) 0.2724(2) 0.71962(4) 0.0928(5) Uani 1 1 d . . . . .
H18 H 0.724137 0.276164 0.727115 0.111 Uiso 1 1 calc R . . . .
C19 C 0.5653(2) 0.1513(3) 0.73179(5) 0.1074(7) Uani 1 1 d . . . . .
H19 H 0.595634 0.073977 0.747627 0.129 Uiso 1 1 calc R . . . .
C20 C 0.4441(2) 0.1456(2) 0.72039(5) 0.1054(6) Uani 1 1 d . . . . .
H20 H 0.392413 0.063186 0.728263 0.126 Uiso 1 1 calc R . . . .
C21 C 0.39866(17) 0.26112(18) 0.69738(4) 0.0809(4) Uani 1 1 d . . . . .
H21 H 0.316260 0.255462 0.689908 0.097 Uiso 1 1 calc R . . . .
C22 C 0.55197(16) 0.74627(18) 0.66918(4) 0.0810(4) Uani 1 1 d . . . . .
H22A H 0.568146 0.704780 0.692869 0.122 Uiso 1 1 calc GR . . . .
H22B H 0.529632 0.857786 0.670850 0.122 Uiso 1 1 calc GR . . . .
H22C H 0.625193 0.735335 0.654587 0.122 Uiso 1 1 calc GR . . . .
O1 O 0.27388(8) 0.92961(12) 0.57034(2) 0.0679(3) 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 H1 0.9300 . ?
C1 C2 1.3599(18) . ?
C1 C10 1.4144(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.405(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.3606(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.4154(16) . ?
C5 C6 1.4107(17) . ?
C5 C10 1.4197(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.3587(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.4178(15) . ?
C8 C9 1.3697(15) . ?
C8 C11 1.4936(16) . ?
C9 H9 0.9300 . ?
C9 C10 1.4099(15) . ?
C11 C12 1.5070(16) . ?
C11 O1 1.2195(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.5143(17) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.5088(17) . ?
C14 C15 1.3272(19) . ?
C14 C22 1.4960(19) . ?
C15 H15 0.9300 . ?
C15 C16 1.4683(18) . ?
C16 C17 1.395(2) . ?
C16 C21 1.392(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(2) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 119.5 . . ?
C2 C1 C10 120.96(12) . . ?
C10 C1 H1 119.5 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.17(12) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.58(12) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.78(12) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C10 118.65(11) . . ?
C6 C5 C4 122.80(10) . . ?
C6 C5 C10 118.54(10) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.13(10) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.02(11) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C11 122.57(10) . . ?
C9 C8 C7 118.59(10) . . ?
C9 C8 C11 118.84(10) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.85(10) . . ?
C10 C9 H9 119.1 . . ?
C1 C10 C5 118.85(10) . . ?
C9 C10 C1 122.31(10) . . ?
C9 C10 C5 118.83(10) . . ?
C8 C11 C12 119.29(9) . . ?
O1 C11 C8 120.17(10) . . ?
O1 C11 C12 120.53(10) . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C11 C12 C13 113.01(10) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.55(10) . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C15 C14 C13 119.45(12) . . ?
C15 C14 C22 125.20(12) . . ?
C22 C14 C13 115.34(12) . . ?
C14 C15 H15 114.2 . . ?
C14 C15 C16 131.53(12) . . ?
C16 C15 H15 114.2 . . ?
C17 C16 C15 124.89(13) . . ?
C21 C16 C15 117.82(13) . . ?
C21 C16 C17 117.26(14) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.95(16) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.47(18) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.46(17) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.37(19) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.3 . . ?
C20 C21 C16 121.48(18) . . ?
C20 C21 H21 119.3 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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

data_ga_210809b_a
_database_code_depnum_ccdc_archive 'CCDC 2116113'
loop_
_audit_author_name
_audit_author_address
'Wang K.'
;Fudan University
China
;
_audit_update_record             
;
2021-10-17 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_audit_creation_date             2021-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 O2'
_chemical_formula_sum            'C26 H22 O2'
_chemical_formula_weight         366.43
_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 0.0148 0.0070 '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 0.0412 0.0250 '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                   14.5793(5)
_cell_length_b                   8.3322(3)
_cell_length_c                   15.6350(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.1300(10)
_cell_angle_gamma                90
_cell_volume                     1884.62(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.31
_cell_measurement_theta_min      4.96
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1535 before and 0.0794 after correction.
The Ratio of minimum to maximum transmission is 0.7606.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22426
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.488
_diffrn_reflns_theta_min         4.960
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3498
_reflns_number_total             4057
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+0.4844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1167
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.76643(6) 0.02790(10) 0.73489(6) 0.0298(2) Uani 1 1 d . . . . .
O2 O 0.43607(7) 0.49450(15) 0.68482(8) 0.0492(3) Uani 1 1 d . . . . .
C1 C 0.77144(8) 0.43688(14) 0.77298(7) 0.0230(2) Uani 1 1 d . . . . .
C2 C 0.72400(9) 0.59540(14) 0.75105(8) 0.0281(3) Uani 1 1 d . . . . .
H2A H 0.746560 0.640254 0.698872 0.034 Uiso 1 1 calc R . . . .
H2B H 0.740631 0.671708 0.799010 0.034 Uiso 1 1 calc R . . . .
C3 C 0.61925(8) 0.57923(15) 0.73509(8) 0.0277(3) Uani 1 1 d . . . . .
H3A H 0.594777 0.553185 0.789737 0.033 Uiso 1 1 calc R . . . .
H3B H 0.591450 0.681917 0.713079 0.033 Uiso 1 1 calc R . . . .
C4 C 0.59404(8) 0.44655(14) 0.66952(8) 0.0247(3) Uani 1 1 d . . . . .
H4 H 0.625031 0.468418 0.617129 0.030 Uiso 1 1 calc R . . . .
C5 C 0.62964(8) 0.28618(14) 0.70903(8) 0.0261(3) Uani 1 1 d . . . . .
H5A H 0.586508 0.247691 0.748716 0.031 Uiso 1 1 calc R . . . .
H5B H 0.630080 0.205862 0.662421 0.031 Uiso 1 1 calc R . . . .
C6 C 0.72557(8) 0.29786(14) 0.75779(7) 0.0227(2) Uani 1 1 d . . . . .
C7 C 0.76561(8) 0.13787(13) 0.78621(7) 0.0225(2) Uani 1 1 d . . . . .
C8 C 0.79879(8) 0.11206(14) 0.87945(7) 0.0229(2) Uani 1 1 d . . . . .
C9 C 0.85826(8) -0.01581(15) 0.90291(8) 0.0280(3) Uani 1 1 d . . . . .
H9 H 0.880105 -0.080379 0.859617 0.034 Uiso 1 1 calc R . . . .
C10 C 0.88564(10) -0.04910(17) 0.98907(9) 0.0342(3) Uani 1 1 d . . . . .
H10 H 0.926474 -0.135983 1.004778 0.041 Uiso 1 1 calc R . . . .
C11 C 0.85359(10) 0.04400(17) 1.05223(9) 0.0355(3) Uani 1 1 d . . . . .
H11 H 0.872021 0.020322 1.111295 0.043 Uiso 1 1 calc R . . . .
C12 C 0.79478(10) 0.17152(17) 1.02977(8) 0.0341(3) Uani 1 1 d . . . . .
H12 H 0.773021 0.235335 1.073407 0.041 Uiso 1 1 calc R . . . .
C13 C 0.76754(9) 0.20632(15) 0.94368(8) 0.0279(3) Uani 1 1 d . . . . .
H13 H 0.727533 0.294492 0.928379 0.033 Uiso 1 1 calc R . . . .
C14 C 0.87117(8) 0.44263(14) 0.80835(7) 0.0232(2) Uani 1 1 d . . . . .
C15 C 0.93474(9) 0.33922(15) 0.77701(8) 0.0278(3) Uani 1 1 d . . . . .
H15 H 0.913732 0.262035 0.734301 0.033 Uiso 1 1 calc R . . . .
C16 C 1.02849(9) 0.34794(17) 0.80762(9) 0.0338(3) Uani 1 1 d . . . . .
H16 H 1.070859 0.276207 0.786176 0.041 Uiso 1 1 calc R . . . .
C17 C 1.05998(9) 0.46077(18) 0.86912(9) 0.0356(3) Uani 1 1 d . . . . .
H17 H 1.123986 0.467428 0.889626 0.043 Uiso 1 1 calc R . . . .
C18 C 0.99793(9) 0.56391(17) 0.90068(9) 0.0337(3) Uani 1 1 d . . . . .
H18 H 1.019415 0.641326 0.943100 0.040 Uiso 1 1 calc R . . . .
C19 C 0.90441(9) 0.55491(15) 0.87069(8) 0.0282(3) Uani 1 1 d . . . . .
H19 H 0.862439 0.626301 0.892973 0.034 Uiso 1 1 calc R . . . .
C20 C 0.49063(9) 0.43118(15) 0.64276(8) 0.0283(3) Uani 1 1 d . . . . .
C21 C 0.45622(8) 0.32936(14) 0.56695(8) 0.0268(3) Uani 1 1 d . . . . .
C22 C 0.36184(9) 0.29544(17) 0.55315(10) 0.0360(3) Uani 1 1 d . . . . .
H22 H 0.321928 0.338119 0.591089 0.043 Uiso 1 1 calc R . . . .
C23 C 0.32605(11) 0.20039(18) 0.48483(11) 0.0450(4) Uani 1 1 d . . . . .
H23 H 0.261714 0.177679 0.476101 0.054 Uiso 1 1 calc R . . . .
C24 C 0.38332(12) 0.13802(17) 0.42899(10) 0.0452(4) Uani 1 1 d . . . . .
H24 H 0.358581 0.072023 0.382187 0.054 Uiso 1 1 calc R . . . .
C25 C 0.47732(11) 0.17242(18) 0.44172(9) 0.0409(3) Uani 1 1 d . . . . .
H25 H 0.516824 0.130244 0.403275 0.049 Uiso 1 1 calc R . . . .
C26 C 0.51359(9) 0.26773(16) 0.51005(8) 0.0315(3) Uani 1 1 d . . . . .
H26 H 0.577842 0.291244 0.518216 0.038 Uiso 1 1 calc R . . . .


_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
O1 C7 1.2190(14) . ?
O2 C20 1.2138(16) . ?
C1 C2 1.5105(16) . ?
C1 C6 1.3439(16) . ?
C1 C14 1.4908(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5225(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5214(16) . ?
C4 H4 1.0000 . ?
C4 C5 1.5353(16) . ?
C4 C20 1.5192(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5106(16) . ?
C6 C7 1.5003(16) . ?
C7 C8 1.4935(16) . ?
C8 C9 1.3938(17) . ?
C8 C13 1.3951(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.3848(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.3860(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.3979(17) . ?
C14 C19 1.3939(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.3930(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.3877(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.4930(18) . ?
C21 C22 1.3951(18) . ?
C21 C26 1.3926(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.3826(19) . ?
C26 H26 0.9500 . ?

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
C6 C1 C2 120.65(11) . . ?
C6 C1 C14 122.30(10) . . ?
C14 C1 C2 117.01(10) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C1 C2 C3 112.43(10) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 C2 109.16(10) . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C3 C4 H4 108.9 . . ?
C3 C4 C5 108.66(10) . . ?
C5 C4 H4 108.9 . . ?
C20 C4 C3 113.28(10) . . ?
C20 C4 H4 108.9 . . ?
C20 C4 C5 108.17(10) . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 113.11(10) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C1 C6 C5 123.64(10) . . ?
C1 C6 C7 123.14(10) . . ?
C7 C6 C5 113.20(9) . . ?
O1 C7 C6 120.54(11) . . ?
O1 C7 C8 120.39(11) . . ?
C8 C7 C6 118.94(10) . . ?
C9 C8 C7 118.84(10) . . ?
C9 C8 C13 119.28(11) . . ?
C13 C8 C7 121.76(11) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.25(12) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.03(12) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.26(12) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.08(12) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.10(12) . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C1 120.57(11) . . ?
C19 C14 C1 121.29(11) . . ?
C19 C14 C15 118.08(11) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.83(12) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.10(12) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.72(12) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.32(13) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 120.95(12) . . ?
C18 C19 H19 119.5 . . ?
O2 C20 C4 120.59(12) . . ?
O2 C20 C21 119.93(12) . . ?
C21 C20 C4 119.38(10) . . ?
C22 C21 C20 117.75(11) . . ?
C26 C21 C20 123.20(11) . . ?
C26 C21 C22 119.05(12) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.47(14) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.33(14) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.62(14) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.32(14) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.20(13) . . ?
C25 C26 H26 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C7 C8 C9 21.69(16) . . . . ?
O1 C7 C8 C13 -154.40(12) . . . . ?
O2 C20 C21 C22 -7.35(19) . . . . ?
O2 C20 C21 C26 172.57(13) . . . . ?
C1 C2 C3 C4 -51.61(13) . . . . ?
C1 C6 C7 O1 -127.70(13) . . . . ?
C1 C6 C7 C8 56.28(15) . . . . ?
C1 C14 C15 C16 177.68(11) . . . . ?
C1 C14 C19 C18 -177.28(11) . . . . ?
C2 C1 C6 C5 7.70(18) . . . . ?
C2 C1 C6 C7 -173.59(11) . . . . ?
C2 C1 C14 C15 -134.04(12) . . . . ?
C2 C1 C14 C19 43.26(15) . . . . ?
C2 C3 C4 C5 65.15(12) . . . . ?
C2 C3 C4 C20 -174.61(10) . . . . ?
C3 C4 C5 C6 -42.39(13) . . . . ?
C3 C4 C20 O2 -15.41(18) . . . . ?
C3 C4 C20 C21 168.12(11) . . . . ?
C4 C5 C6 C1 6.61(17) . . . . ?
C4 C5 C6 C7 -172.22(9) . . . . ?
C4 C20 C21 C22 169.14(11) . . . . ?
C4 C20 C21 C26 -10.94(18) . . . . ?
C5 C4 C20 O2 105.11(14) . . . . ?
C5 C4 C20 C21 -71.36(14) . . . . ?
C5 C6 C7 O1 51.13(14) . . . . ?
C5 C6 C7 C8 -124.89(11) . . . . ?
C6 C1 C2 C3 15.36(16) . . . . ?
C6 C1 C14 C15 43.50(16) . . . . ?
C6 C1 C14 C19 -139.19(12) . . . . ?
C6 C7 C8 C9 -162.28(11) . . . . ?
C6 C7 C8 C13 21.62(16) . . . . ?
C7 C8 C9 C10 -175.93(11) . . . . ?
C7 C8 C13 C12 175.38(11) . . . . ?
C8 C9 C10 C11 0.37(19) . . . . ?
C9 C8 C13 C12 -0.70(18) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C10 C11 C12 C13 0.1(2) . . . . ?
C11 C12 C13 C8 0.50(19) . . . . ?
C13 C8 C9 C10 0.27(18) . . . . ?
C14 C1 C2 C3 -167.06(10) . . . . ?
C14 C1 C6 C5 -169.75(10) . . . . ?
C14 C1 C6 C7 8.96(17) . . . . ?
C14 C15 C16 C17 -0.63(19) . . . . ?
C15 C14 C19 C18 0.09(17) . . . . ?
C15 C16 C17 C18 0.6(2) . . . . ?
C16 C17 C18 C19 -0.2(2) . . . . ?
C17 C18 C19 C14 -0.14(19) . . . . ?
C19 C14 C15 C16 0.29(17) . . . . ?
C20 C4 C5 C6 -165.75(10) . . . . ?
C20 C21 C22 C23 -179.19(13) . . . . ?
C20 C21 C26 C25 179.15(12) . . . . ?
C21 C22 C23 C24 -0.2(2) . . . . ?
C22 C21 C26 C25 -0.94(19) . . . . ?
C22 C23 C24 C25 -0.4(2) . . . . ?
C23 C24 C25 C26 0.4(2) . . . . ?
C24 C25 C26 C21 0.3(2) . . . . ?
C26 C21 C22 C23 0.9(2) . . . . ?

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

data_ga_91205d_a
_database_code_depnum_ccdc_archive 'CCDC 2059442'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;Fudan University
China
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_audit_creation_date             2021-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 Cl2 Li N4 O3 S4 Y'
_chemical_formula_sum            'C42 H42 Cl2 Li N4 O3 S4 Y'
_chemical_formula_weight         945.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4641 1.6216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4735(14)
_cell_length_b                   11.7513(16)
_cell_length_c                   19.441(3)
_cell_angle_alpha                74.410(5)
_cell_angle_beta                 77.603(5)
_cell_angle_gamma                68.154(4)
_cell_volume                     2121.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.89
_cell_measurement_theta_min      4.25
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.606
_exptl_absorpt_coefficient_mu    3.482
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6373
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0554 after correction.
The Ratio of minimum to maximum transmission is 0.8488.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25750
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        52.993
_diffrn_reflns_theta_max         52.993
_diffrn_reflns_theta_min         3.604
_diffrn_ambient_temperature      172.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6764
_reflns_number_total             7447
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.134
_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)+(0.0525P)²+0.5594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.46910(2) 0.53699(2) 0.72310(2) 0.02247(8) Uani 1 1 d . . . . .
Li1 Li 0.1545(5) 0.3720(4) 0.7181(2) 0.0411(10) Uani 1 1 d . . . . .
N1 N 0.52903(19) 0.68320(17) 0.76432(10) 0.0265(4) Uani 1 1 d . . . . .
N2 N 0.61493(19) 0.40422(17) 0.81327(10) 0.0254(4) Uani 1 1 d . . . . .
N3 N 0.29044(19) 0.71395(17) 0.66749(10) 0.0250(4) Uani 1 1 d . . . . .
N4 N 0.28177(19) 0.57056(17) 0.82127(10) 0.0256(4) Uani 1 1 d . . . . .
S1 S 0.50555(7) 0.81312(6) 0.85914(4) 0.03719(15) Uani 1 1 d . . . . .
S2 S 0.65767(6) 0.31264(6) 0.94788(3) 0.03388(15) Uani 1 1 d . . . . .
S3 S 0.13357(7) 0.94929(5) 0.64575(3) 0.03683(15) Uani 1 1 d . . . . .
S4 S 0.12442(7) 0.69816(6) 0.91773(3) 0.04009(16) Uani 1 1 d . . . . .
Cl1 Cl 0.66193(6) 0.52265(6) 0.61648(3) 0.04007(16) Uani 1 1 d . . . . .
Cl2 Cl 0.38876(6) 0.36712(5) 0.69942(3) 0.03512(14) Uani 1 1 d . . . . .
O1 O 0.1053(2) 0.25432(18) 0.80085(10) 0.0485(5) Uani 1 1 d . . . . .
O2 O 0.14099(19) 0.32401(19) 0.63372(10) 0.0451(5) Uani 1 1 d . . . . .
O3 O 0.0167(2) 0.53676(18) 0.71918(10) 0.0486(5) Uani 1 1 d . . . . .
C1 C 0.5156(2) 0.8060(2) 0.72678(13) 0.0292(5) Uani 1 1 d . . . . .
C2 C 0.5197(3) 0.8471(2) 0.65205(14) 0.0347(5) Uani 1 1 d . . . . .
H2 H 0.531475 0.790950 0.622177 0.042 Uiso 1 1 calc R . . . .
C3 C 0.5061(3) 0.9721(2) 0.62250(16) 0.0425(6) Uani 1 1 d . . . . .
H3 H 0.508250 1.001573 0.571861 0.051 Uiso 1 1 calc R . . . .
C4 C 0.4894(3) 1.0546(2) 0.66588(18) 0.0484(7) Uani 1 1 d . . . . .
H4 H 0.480037 1.139606 0.644369 0.058 Uiso 1 1 calc R . . . .
C5 C 0.4863(3) 1.0155(2) 0.73941(17) 0.0437(6) Uani 1 1 d . . . . .
H5 H 0.475266 1.072084 0.768829 0.052 Uiso 1 1 calc R . . . .
C6 C 0.4997(2) 0.8903(2) 0.76951(15) 0.0346(5) Uani 1 1 d . . . . .
C7 C 0.5323(2) 0.6709(2) 0.83463(13) 0.0277(5) Uani 1 1 d . . . . .
C8 C 0.5579(2) 0.5612(2) 0.88779(12) 0.0299(5) Uani 1 1 d . . . . .
H8 H 0.543298 0.569890 0.936329 0.036 Uiso 1 1 calc R . . . .
C9 C 0.6030(2) 0.4399(2) 0.87552(12) 0.0271(5) Uani 1 1 d . . . . .
C10 C 0.7027(3) 0.2077(2) 0.89090(13) 0.0327(5) Uani 1 1 d . . . . .
C11 C 0.7599(3) 0.0773(2) 0.90673(15) 0.0420(6) Uani 1 1 d . . . . .
H11 H 0.775890 0.033229 0.954496 0.050 Uiso 1 1 calc R . . . .
C12 C 0.7929(3) 0.0134(2) 0.85162(17) 0.0466(7) Uani 1 1 d . . . . .
H12 H 0.830498 -0.075570 0.861737 0.056 Uiso 1 1 calc R . . . .
C13 C 0.7714(3) 0.0783(2) 0.78139(16) 0.0415(6) Uani 1 1 d . . . . .
H13 H 0.796988 0.033220 0.743872 0.050 Uiso 1 1 calc R . . . .
C14 C 0.7134(3) 0.2077(2) 0.76559(14) 0.0344(5) Uani 1 1 d . . . . .
H14 H 0.698270 0.251013 0.717602 0.041 Uiso 1 1 calc R . . . .
C15 C 0.6771(2) 0.2741(2) 0.82046(12) 0.0275(5) Uani 1 1 d . . . . .
C16 C 0.2819(2) 0.7538(2) 0.59307(12) 0.0278(5) Uani 1 1 d . . . . .
C17 C 0.3422(3) 0.6792(2) 0.54187(13) 0.0373(6) Uani 1 1 d . . . . .
H17 H 0.395341 0.593246 0.555751 0.045 Uiso 1 1 calc R . . . .
C18 C 0.3232(3) 0.7326(3) 0.47035(14) 0.0441(6) Uani 1 1 d . . . . .
H18 H 0.363715 0.682549 0.435091 0.053 Uiso 1 1 calc R . . . .
C19 C 0.2459(3) 0.8584(3) 0.44947(14) 0.0457(7) Uani 1 1 d . . . . .
H19 H 0.234743 0.892936 0.400124 0.055 Uiso 1 1 calc R . . . .
C20 C 0.1853(3) 0.9335(3) 0.49910(14) 0.0406(6) Uani 1 1 d . . . . .
H20 H 0.132963 1.019545 0.484651 0.049 Uiso 1 1 calc R . . . .
C21 C 0.2028(2) 0.8802(2) 0.57099(13) 0.0313(5) Uani 1 1 d . . . . .
C22 C 0.2127(2) 0.8054(2) 0.70274(12) 0.0273(5) Uani 1 1 d . . . . .
C23 C 0.1825(2) 0.7985(2) 0.77707(12) 0.0295(5) Uani 1 1 d . . . . .
H23 H 0.142260 0.875332 0.793180 0.035 Uiso 1 1 calc R . . . .
C24 C 0.2068(2) 0.6880(2) 0.82942(12) 0.0274(5) Uani 1 1 d . . . . .
C25 C 0.1900(3) 0.5359(3) 0.94403(13) 0.0360(6) Uani 1 1 d . . . . .
C26 C 0.1712(3) 0.4613(3) 1.01199(14) 0.0476(7) Uani 1 1 d . . . . .
H26 H 0.117353 0.497872 1.051458 0.057 Uiso 1 1 calc R . . . .
C27 C 0.2325(3) 0.3338(3) 1.02034(15) 0.0494(7) Uani 1 1 d . . . . .
H27 H 0.221264 0.281484 1.066244 0.059 Uiso 1 1 calc R . . . .
C28 C 0.3108(3) 0.2802(3) 0.96261(15) 0.0451(7) Uani 1 1 d . . . . .
H28 H 0.352562 0.191627 0.969835 0.054 Uiso 1 1 calc R . . . .
C29 C 0.3294(3) 0.3534(2) 0.89437(14) 0.0369(6) Uani 1 1 d . . . . .
H29 H 0.381451 0.315981 0.854929 0.044 Uiso 1 1 calc R . . . .
C30 C 0.2692(2) 0.4837(2) 0.88547(12) 0.0295(5) Uani 1 1 d . . . . .
C31 C 0.0327(3) 0.2836(3) 0.86929(15) 0.0425(6) Uani 1 1 d . . . . .
H31A H -0.068201 0.323115 0.866763 0.051 Uiso 1 1 calc R . . . .
H31B H 0.066098 0.342165 0.882803 0.051 Uiso 1 1 calc R . . . .
C32 C 0.0626(3) 0.1602(3) 0.92410(15) 0.0454(6) Uani 1 1 d . . . . .
H32A H 0.113037 0.160721 0.961581 0.054 Uiso 1 1 calc R . . . .
H32B H -0.024501 0.144028 0.947554 0.054 Uiso 1 1 calc R . . . .
C33 C 0.1511(4) 0.0630(3) 0.88055(17) 0.0665(10) Uani 1 1 d . . . . .
H33A H 0.125280 -0.013848 0.896891 0.080 Uiso 1 1 calc R . . . .
H33B H 0.250727 0.040605 0.884221 0.080 Uiso 1 1 calc R . . . .
C34 C 0.1202(3) 0.1265(3) 0.80453(16) 0.0510(7) Uani 1 1 d . . . . .
H34A H 0.197307 0.089582 0.768950 0.061 Uiso 1 1 calc R . . . .
H34B H 0.033615 0.119938 0.795891 0.061 Uiso 1 1 calc R . . . .
C35 C 0.2243(3) 0.3325(3) 0.56463(14) 0.0463(7) Uani 1 1 d . . . . .
H35A H 0.324211 0.295073 0.570044 0.056 Uiso 1 1 calc R . . . .
H35B H 0.204493 0.420952 0.538823 0.056 Uiso 1 1 calc R . . . .
C36 C 0.1841(3) 0.2601(3) 0.52466(15) 0.0504(7) Uani 1 1 d . . . . .
H36A H 0.233822 0.168872 0.538042 0.060 Uiso 1 1 calc R . . . .
H36B H 0.201933 0.288670 0.471869 0.060 Uiso 1 1 calc R . . . .
C37 C 0.0298(3) 0.2923(3) 0.55066(17) 0.0562(8) Uani 1 1 d . . . . .
H37A H -0.023633 0.374073 0.522765 0.067 Uiso 1 1 calc R . . . .
H37B H -0.004770 0.226882 0.546693 0.067 Uiso 1 1 calc R . . . .
C38 C 0.0198(3) 0.2979(3) 0.62820(16) 0.0454(6) Uani 1 1 d . . . . .
H38A H -0.065758 0.365035 0.641894 0.054 Uiso 1 1 calc R . . . .
H38B H 0.018357 0.217075 0.660264 0.054 Uiso 1 1 calc R . . . .
C39 C -0.0714(3) 0.5962(3) 0.77582(17) 0.0578(8) Uani 1 1 d . . . . .
H39A H -0.019963 0.576917 0.817029 0.069 Uiso 1 1 calc R . . . .
H39B H -0.152290 0.567000 0.792745 0.069 Uiso 1 1 calc R . . . .
C40 C -0.1177(3) 0.7342(3) 0.74440(17) 0.0482(7) Uani 1 1 d . . . . .
H40A H -0.057443 0.773916 0.754767 0.058 Uiso 1 1 calc R . . . .
H40B H -0.214797 0.775822 0.763786 0.058 Uiso 1 1 calc R . . . .
C41 C -0.1045(4) 0.7417(3) 0.66406(19) 0.0640(9) Uani 1 1 d . . . . .
H41A H -0.196716 0.763769 0.649044 0.077 Uiso 1 1 calc R . . . .
H41B H -0.062496 0.805964 0.636421 0.077 Uiso 1 1 calc R . . . .
C42 C -0.0152(5) 0.6174(3) 0.65158(19) 0.0782(12) Uani 1 1 d . . . . .
H42A H -0.063374 0.583994 0.627341 0.094 Uiso 1 1 calc R . . . .
H42B H 0.071225 0.622921 0.620232 0.094 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N1 2.3973(18) . ?
Y1 N2 2.3972(18) . ?
Y1 N3 2.3997(18) . ?
Y1 N4 2.4224(18) . ?
Y1 Cl1 2.5576(7) . ?
Y1 Cl2 2.6105(6) . ?
Li1 Cl2 2.383(4) . ?
Li1 O1 1.935(5) . ?
Li1 O2 1.920(5) . ?
Li1 O3 1.939(5) . ?
N1 C1 1.400(3) . ?
N1 C7 1.342(3) . ?
N2 C9 1.351(3) . ?
N2 C15 1.401(3) . ?
N3 C16 1.407(3) . ?
N3 C22 1.339(3) . ?
N4 C24 1.343(3) . ?
N4 C30 1.401(3) . ?
S1 C6 1.737(3) . ?
S1 C7 1.767(2) . ?
S2 C9 1.767(2) . ?
S2 C10 1.745(3) . ?
S3 C21 1.744(3) . ?
S3 C22 1.766(2) . ?
S4 C24 1.762(2) . ?
S4 C25 1.738(3) . ?
O1 C31 1.444(3) . ?
O1 C34 1.435(4) . ?
O2 C35 1.437(3) . ?
O2 C38 1.443(3) . ?
O3 C39 1.432(3) . ?
O3 C42 1.421(4) . ?
C1 C2 1.399(3) . ?
C1 C6 1.400(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(4) . ?
C7 C8 1.395(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(3) . ?
C10 C11 1.394(4) . ?
C10 C15 1.408(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(3) . ?
C16 C17 1.395(3) . ?
C16 C21 1.404(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C22 C23 1.398(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(3) . ?
C25 C26 1.395(4) . ?
C25 C30 1.397(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.520(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.509(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.510(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.506(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.519(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.506(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.499(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.519(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.464(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Y1 N3 86.99(6) . . ?
N1 Y1 N4 83.08(6) . . ?
N1 Y1 Cl1 93.33(5) . . ?
N1 Y1 Cl2 170.96(5) . . ?
N2 Y1 N1 77.26(6) . . ?
N2 Y1 N3 158.58(6) . . ?
N2 Y1 N4 86.35(6) . . ?
N2 Y1 Cl1 96.41(5) . . ?
N2 Y1 Cl2 97.71(5) . . ?
N3 Y1 N4 77.32(6) . . ?
N3 Y1 Cl1 98.94(5) . . ?
N3 Y1 Cl2 95.84(5) . . ?
N4 Y1 Cl1 174.91(4) . . ?
N4 Y1 Cl2 89.14(5) . . ?
Cl1 Y1 Cl2 94.71(2) . . ?
O1 Li1 Cl2 116.0(2) . . ?
O1 Li1 O3 108.7(2) . . ?
O2 Li1 Cl2 102.67(19) . . ?
O2 Li1 O1 107.3(2) . . ?
O2 Li1 O3 106.7(2) . . ?
O3 Li1 Cl2 114.6(2) . . ?
C1 N1 Y1 124.55(15) . . ?
C7 N1 Y1 120.76(14) . . ?
C7 N1 C1 111.02(19) . . ?
C9 N2 Y1 120.17(14) . . ?
C9 N2 C15 111.60(18) . . ?
C15 N2 Y1 124.23(14) . . ?
C16 N3 Y1 125.65(14) . . ?
C22 N3 Y1 120.34(14) . . ?
C22 N3 C16 111.30(18) . . ?
C24 N4 Y1 119.48(14) . . ?
C24 N4 C30 110.95(19) . . ?
C30 N4 Y1 125.95(15) . . ?
C6 S1 C7 90.02(11) . . ?
C10 S2 C9 90.31(11) . . ?
C21 S3 C22 90.20(11) . . ?
C25 S4 C24 89.93(12) . . ?
Li1 Cl2 Y1 124.93(12) . . ?
C31 O1 Li1 125.6(2) . . ?
C34 O1 Li1 127.5(2) . . ?
C34 O1 C31 106.6(2) . . ?
C35 O2 Li1 128.8(2) . . ?
C35 O2 C38 109.3(2) . . ?
C38 O2 Li1 120.7(2) . . ?
C39 O3 Li1 133.2(2) . . ?
C42 O3 Li1 117.4(2) . . ?
C42 O3 C39 109.3(2) . . ?
C2 C1 N1 125.2(2) . . ?
C2 C1 C6 119.6(2) . . ?
C6 C1 N1 115.2(2) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.1(3) . . ?
C6 C5 H5 120.9 . . ?
C1 C6 S1 109.92(18) . . ?
C5 C6 S1 128.5(2) . . ?
C5 C6 C1 121.5(3) . . ?
N1 C7 S1 113.69(17) . . ?
N1 C7 C8 127.9(2) . . ?
C8 C7 S1 118.35(17) . . ?
C7 C8 H8 117.3 . . ?
C9 C8 C7 125.4(2) . . ?
C9 C8 H8 117.3 . . ?
N2 C9 S2 113.32(16) . . ?
N2 C9 C8 128.3(2) . . ?
C8 C9 S2 118.38(17) . . ?
C11 C10 S2 129.0(2) . . ?
C11 C10 C15 121.2(2) . . ?
C15 C10 S2 109.85(17) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(2) . . ?
C15 C14 H14 120.2 . . ?
N2 C15 C10 114.7(2) . . ?
C14 C15 N2 126.3(2) . . ?
C14 C15 C10 119.0(2) . . ?
C17 C16 N3 125.9(2) . . ?
C17 C16 C21 119.2(2) . . ?
C21 C16 N3 114.9(2) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.9 . . ?
C19 C20 C21 118.2(2) . . ?
C21 C20 H20 120.9 . . ?
C16 C21 S3 109.72(17) . . ?
C20 C21 S3 128.6(2) . . ?
C20 C21 C16 121.6(2) . . ?
N3 C22 S3 113.75(17) . . ?
N3 C22 C23 128.4(2) . . ?
C23 C22 S3 117.78(17) . . ?
C22 C23 H23 117.4 . . ?
C24 C23 C22 125.2(2) . . ?
C24 C23 H23 117.4 . . ?
N4 C24 S4 113.91(16) . . ?
N4 C24 C23 128.3(2) . . ?
C23 C24 S4 117.68(17) . . ?
C26 C25 S4 128.3(2) . . ?
C26 C25 C30 121.6(3) . . ?
C30 C25 S4 110.10(17) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 C25 118.3(3) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 120.9(2) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(3) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 120.9 . . ?
C28 C29 C30 118.2(3) . . ?
C30 C29 H29 120.9 . . ?
C25 C30 N4 115.0(2) . . ?
C25 C30 C29 119.6(2) . . ?
C29 C30 N4 125.4(2) . . ?
O1 C31 H31A 110.4 . . ?
O1 C31 H31B 110.4 . . ?
O1 C31 C32 106.6(2) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
C31 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
C33 C32 C31 104.4(2) . . ?
C33 C32 H32A 110.9 . . ?
C33 C32 H32B 110.9 . . ?
C32 C33 H33A 111.0 . . ?
C32 C33 H33B 111.0 . . ?
C32 C33 C34 103.8(2) . . ?
H33A C33 H33B 109.0 . . ?
C34 C33 H33A 111.0 . . ?
C34 C33 H33B 111.0 . . ?
O1 C34 C33 103.3(3) . . ?
O1 C34 H34A 111.1 . . ?
O1 C34 H34B 111.1 . . ?
C33 C34 H34A 111.1 . . ?
C33 C34 H34B 111.1 . . ?
H34A C34 H34B 109.1 . . ?
O2 C35 H35A 110.7 . . ?
O2 C35 H35B 110.7 . . ?
O2 C35 C36 105.1(2) . . ?
H35A C35 H35B 108.8 . . ?
C36 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
C35 C36 H36A 111.5 . . ?
C35 C36 H36B 111.5 . . ?
C35 C36 C37 101.2(2) . . ?
H36A C36 H36B 109.3 . . ?
C37 C36 H36A 111.5 . . ?
C37 C36 H36B 111.5 . . ?
C36 C37 H37A 111.1 . . ?
C36 C37 H37B 111.1 . . ?
H37A C37 H37B 109.0 . . ?
C38 C37 C36 103.4(2) . . ?
C38 C37 H37A 111.1 . . ?
C38 C37 H37B 111.1 . . ?
O2 C38 C37 106.1(2) . . ?
O2 C38 H38A 110.5 . . ?
O2 C38 H38B 110.5 . . ?
C37 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
O3 C39 H39A 110.5 . . ?
O3 C39 H39B 110.5 . . ?
O3 C39 C40 106.1(2) . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 H39A 110.5 . . ?
C40 C39 H39B 110.5 . . ?
C39 C40 H40A 111.0 . . ?
C39 C40 H40B 111.0 . . ?
C39 C40 C41 103.9(3) . . ?
H40A C40 H40B 109.0 . . ?
C41 C40 H40A 111.0 . . ?
C41 C40 H40B 111.0 . . ?
C40 C41 H41A 110.5 . . ?
C40 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 C40 106.3(3) . . ?
C42 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
O3 C42 C41 108.5(3) . . ?
O3 C42 H42A 110.0 . . ?
O3 C42 H42B 110.0 . . ?
C41 C42 H42A 110.0 . . ?
C41 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?

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

data_ga_90731d_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2059440'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;Fudan University
China
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_audit_creation_date             2020-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C71 H112 N2 O19 Si4 Y2'
_chemical_formula_sum            'C71 H112 N2 O19 Si4 Y2'
_chemical_formula_weight         1587.80
_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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2148 0.2488 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4641 1.6216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.5161(9)
_cell_length_b                   19.1767(13)
_cell_length_c                   19.7668(14)
_cell_angle_alpha                99.233(3)
_cell_angle_beta                 105.369(3)
_cell_angle_gamma                94.899(3)
_cell_volume                     4832.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9122
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.82
_cell_measurement_theta_min      4.19
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5531
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.7367.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54331
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        52.996
_diffrn_reflns_theta_max         52.996
_diffrn_reflns_theta_min         3.723
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14115
_reflns_number_total             16984
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         16984
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.029
_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)+(0.0710P)²+1.3221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1219
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C57(H57)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C7(H7A,H7B), C10(H10A,H10B), C15(H15A,H15B), C18(H18A,H18B),
 C23(H23A,H23B), C26(H26A,H26B), C31(H31A,H31B), C41(H41A,H41B), C56(H56A,H56B),
  C58(H58A,H58B)
2.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C48(H48),
 C49(H49), C50(H50), C51(H51), C52(H52), C55(H55), C67(H67), C68(H68), C69(H69),
  C70(H70), C71(H71)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,
 H13B,H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.74232(2) 0.72013(2) 0.87289(2) 0.02980(8) Uani 1 1 d . . . . .
Y2 Y 0.61542(2) 0.81313(2) 0.72783(2) 0.02638(8) Uani 1 1 d . . . . .
N1 N 0.33187(18) 0.58743(12) 0.71862(14) 0.0406(6) Uani 1 1 d . . . . .
N2 N 0.97708(19) 0.83553(13) 0.60030(13) 0.0386(5) Uani 1 1 d . . . . .
O1 O 0.54495(18) 0.72852(11) 1.01798(12) 0.0499(5) Uani 1 1 d . . . . .
O2 O 0.62446(15) 0.73232(10) 0.93268(10) 0.0380(4) Uani 1 1 d . . . . .
O3 O 0.70689(16) 0.61125(10) 0.89549(11) 0.0401(5) Uani 1 1 d . . . . .
O4 O 0.68036(18) 0.52384(11) 0.95410(12) 0.0517(6) Uani 1 1 d . . . . .
O5 O 0.99323(18) 0.83316(11) 1.06343(11) 0.0518(5) Uani 1 1 d . . . . .
O6 O 0.85475(15) 0.77921(10) 0.97496(10) 0.0391(4) Uani 1 1 d . . . . .
O7 O 0.89536(14) 0.69063(10) 0.86778(10) 0.0368(4) Uani 1 1 d . . . . .
O8 O 1.05944(16) 0.66802(11) 0.88836(12) 0.0491(5) Uani 1 1 d . . . . .
O9 O 0.60407(16) 1.04101(10) 0.81469(12) 0.0470(5) Uani 1 1 d . . . . .
O10 O 0.63750(13) 0.93113(9) 0.77765(10) 0.0328(4) Uani 1 1 d . . . . .
O11 O 0.49636(14) 0.82187(9) 0.78599(10) 0.0334(4) Uani 1 1 d . . . . .
O12 O 0.37549(15) 0.85856(10) 0.83667(11) 0.0410(5) Uani 1 1 d . . . . .
O13 O 0.42168(17) 0.91383(11) 0.55880(11) 0.0474(5) Uani 1 1 d . . . . .
O14 O 0.50451(15) 0.86649(10) 0.65036(10) 0.0393(5) Uani 1 1 d . . . . .
O15 O 0.56867(15) 0.74044(9) 0.61816(10) 0.0358(4) Uani 1 1 d . . . . .
O16 O 0.51399(17) 0.68892(10) 0.50213(11) 0.0467(5) Uani 1 1 d . . . . .
O17 O 0.64020(13) 0.70240(9) 0.75811(9) 0.0296(4) Uani 1 1 d . . . . .
O18 O 0.74817(13) 0.82309(9) 0.83300(9) 0.0278(4) Uani 1 1 d . . . . .
O19 O 0.75318(13) 0.85122(9) 0.68753(10) 0.0325(4) Uani 1 1 d . . . . .
Si1 Si 0.23988(7) 0.58826(5) 0.63897(5) 0.0518(2) Uani 1 1 d . . . . .
Si2 Si 0.32974(7) 0.53724(5) 0.78377(5) 0.0497(2) Uani 1 1 d . . . . .
Si3 Si 1.10251(7) 0.87453(5) 0.60888(5) 0.0474(2) Uani 1 1 d . . . . .
Si4 Si 0.88918(7) 0.79631(5) 0.51792(5) 0.0465(2) Uani 1 1 d . . . . .
C1 C 0.4374(3) 0.8114(2) 1.0479(2) 0.0670(10) Uani 1 1 d . . . . .
H1A H 0.378333 0.773867 1.026250 0.101 Uiso 1 1 calc GR . . . .
H1B H 0.414994 0.857921 1.042114 0.101 Uiso 1 1 calc GR . . . .
H1C H 0.464396 0.810614 1.098883 0.101 Uiso 1 1 calc GR . . . .
C2 C 0.5200(3) 0.79903(17) 1.01208(19) 0.0508(8) Uani 1 1 d . . . . .
H2A H 0.495234 0.802977 0.961189 0.061 Uiso 1 1 calc R . . . .
H2B H 0.581973 0.834765 1.035550 0.061 Uiso 1 1 calc R . . . .
C3 C 0.6000(2) 0.69773(15) 0.97673(15) 0.0377(6) Uani 1 1 d . . . . .
C4 C 0.6211(2) 0.62988(15) 0.98678(16) 0.0425(7) Uani 1 1 d . . . . .
C5 C 0.5873(3) 0.59793(19) 1.0439(2) 0.0655(11) Uani 1 1 d . . . . .
H5A H 0.595442 0.635401 1.085774 0.098 Uiso 1 1 calc GR . . . .
H5B H 0.630211 0.561016 1.057768 0.098 Uiso 1 1 calc GR . . . .
H5C H 0.514530 0.576764 1.025088 0.098 Uiso 1 1 calc GR . . . .
C6 C 0.6712(2) 0.59135(15) 0.94353(16) 0.0402(7) Uani 1 1 d . . . . .
C7 C 0.7304(3) 0.48010(17) 0.9100(2) 0.0576(9) Uani 1 1 d . . . . .
H7A H 0.801456 0.502959 0.916035 0.069 Uiso 1 1 calc R . . . .
H7B H 0.690818 0.473215 0.859018 0.069 Uiso 1 1 calc R . . . .
C8 C 0.7333(4) 0.4095(2) 0.9345(3) 0.0849(14) Uani 1 1 d . . . . .
H8A H 0.774674 0.417016 0.984594 0.127 Uiso 1 1 calc GR . . . .
H8B H 0.764434 0.377333 0.904909 0.127 Uiso 1 1 calc GR . . . .
H8C H 0.662639 0.388438 0.929963 0.127 Uiso 1 1 calc GR . . . .
C9 C 0.9819(4) 0.9102(2) 1.1661(2) 0.0783(12) Uani 1 1 d . . . . .
H9A H 1.011202 0.876055 1.195240 0.117 Uiso 1 1 calc GR . . . .
H9B H 0.935975 0.936234 1.188632 0.117 Uiso 1 1 calc GR . . . .
H9C H 1.037951 0.943879 1.162339 0.117 Uiso 1 1 calc GR . . . .
C10 C 0.9216(3) 0.8710(2) 1.09322(18) 0.0590(9) Uani 1 1 d . . . . .
H10A H 0.864090 0.837087 1.096155 0.071 Uiso 1 1 calc R . . . .
H10B H 0.892162 0.904876 1.062965 0.071 Uiso 1 1 calc R . . . .
C11 C 0.9514(2) 0.78688(15) 1.00098(15) 0.0394(7) Uani 1 1 d . . . . .
C12 C 1.0232(2) 0.75132(16) 0.97383(16) 0.0408(7) Uani 1 1 d . . . . .
C13 C 1.1365(2) 0.76171(19) 1.01628(19) 0.0533(8) Uani 1 1 d . . . . .
H13A H 1.173077 0.727937 0.992772 0.080 Uiso 1 1 calc GR . . . .
H13B H 1.142230 0.753366 1.064726 0.080 Uiso 1 1 calc GR . . . .
H13C H 1.167265 0.810542 1.018771 0.080 Uiso 1 1 calc GR . . . .
C14 C 0.9871(2) 0.70394(15) 0.90893(16) 0.0387(7) Uani 1 1 d . . . . .
C15 C 1.0249(3) 0.61508(18) 0.8234(2) 0.0549(9) Uani 1 1 d . . . . .
H15A H 1.084312 0.606912 0.804097 0.066 Uiso 1 1 calc R . . . .
H15B H 0.972559 0.633159 0.787499 0.066 Uiso 1 1 calc R . . . .
C16 C 0.9796(4) 0.5468(2) 0.8352(3) 0.0857(14) Uani 1 1 d . . . . .
H16A H 1.030747 0.529147 0.871419 0.129 Uiso 1 1 calc GR . . . .
H16B H 0.959579 0.511858 0.790350 0.129 Uiso 1 1 calc GR . . . .
H16C H 0.918305 0.554119 0.851742 0.129 Uiso 1 1 calc GR . . . .
C17 C 0.6916(3) 1.14151(18) 0.7889(2) 0.0663(10) Uani 1 1 d . . . . .
H17A H 0.637487 1.137893 0.743835 0.099 Uiso 1 1 calc GR . . . .
H17B H 0.757698 1.162410 0.784330 0.099 Uiso 1 1 calc GR . . . .
H17C H 0.673194 1.171859 0.827345 0.099 Uiso 1 1 calc GR . . . .
C18 C 0.7014(3) 1.06943(16) 0.8060(2) 0.0528(8) Uani 1 1 d . . . . .
H18A H 0.718130 1.037989 0.766857 0.063 Uiso 1 1 calc R . . . .
H18B H 0.757683 1.072333 0.850574 0.063 Uiso 1 1 calc R . . . .
C19 C 0.5797(2) 0.96946(14) 0.80230(15) 0.0345(6) Uani 1 1 d . . . . .
C20 C 0.4886(2) 0.94658(14) 0.81931(16) 0.0374(6) Uani 1 1 d . . . . .
C21 C 0.4315(3) 1.00121(17) 0.8509(2) 0.0622(10) Uani 1 1 d . . . . .
H21A H 0.359044 0.981044 0.841599 0.093 Uiso 1 1 calc GR . . . .
H21B H 0.434781 1.043476 0.829134 0.093 Uiso 1 1 calc GR . . . .
H21C H 0.463676 1.014671 0.902616 0.093 Uiso 1 1 calc GR . . . .
C22 C 0.4574(2) 0.87434(14) 0.81165(14) 0.0317(6) Uani 1 1 d . . . . .
C23 C 0.3319(2) 0.78480(16) 0.8217(2) 0.0476(8) Uani 1 1 d . . . . .
H23A H 0.384114 0.755719 0.843696 0.057 Uiso 1 1 calc R . . . .
H23B H 0.307918 0.766529 0.769527 0.057 Uiso 1 1 calc R . . . .
C24 C 0.2419(3) 0.78146(18) 0.8534(2) 0.0565(9) Uani 1 1 d . . . . .
H24A H 0.267222 0.797846 0.905302 0.085 Uiso 1 1 calc GR . . . .
H24B H 0.207630 0.732216 0.842753 0.085 Uiso 1 1 calc GR . . . .
H24C H 0.192415 0.812148 0.832711 0.085 Uiso 1 1 calc GR . . . .
C25 C 0.3933(4) 1.0365(2) 0.5757(2) 0.0751(11) Uani 1 1 d . . . . .
H25A H 0.440526 1.046443 0.547403 0.113 Uiso 1 1 calc GR . . . .
H25B H 0.395912 1.079238 0.611167 0.113 Uiso 1 1 calc GR . . . .
H25C H 0.322569 1.023083 0.544148 0.113 Uiso 1 1 calc GR . . . .
C26 C 0.4250(3) 0.9772(2) 0.61288(19) 0.0628(10) Uani 1 1 d . . . . .
H26A H 0.495944 0.990667 0.645586 0.075 Uiso 1 1 calc R . . . .
H26B H 0.377434 0.966659 0.641476 0.075 Uiso 1 1 calc R . . . .
C27 C 0.4669(2) 0.85867(15) 0.58436(15) 0.0354(6) Uani 1 1 d . . . . .
C28 C 0.4670(2) 0.80009(15) 0.53236(15) 0.0386(6) Uani 1 1 d . . . . .
C29 C 0.4142(3) 0.7965(2) 0.45419(17) 0.0644(10) Uani 1 1 d . . . . .
H29A H 0.376591 0.837588 0.448457 0.097 Uiso 1 1 calc GR . . . .
H29B H 0.365532 0.752387 0.435420 0.097 Uiso 1 1 calc GR . . . .
H29C H 0.466317 0.797063 0.427882 0.097 Uiso 1 1 calc GR . . . .
C30 C 0.5188(2) 0.74401(14) 0.55510(15) 0.0354(6) Uani 1 1 d . . . . .
C31 C 0.5699(3) 0.63021(17) 0.52152(18) 0.0570(9) Uani 1 1 d . . . . .
H31A H 0.543320 0.608898 0.556770 0.068 Uiso 1 1 calc R . . . .
H31B H 0.644541 0.647525 0.543083 0.068 Uiso 1 1 calc R . . . .
C32 C 0.5542(5) 0.5769(2) 0.4561(2) 0.0970(17) Uani 1 1 d . . . . .
H32A H 0.480640 0.557904 0.436947 0.145 Uiso 1 1 calc GR . . . .
H32B H 0.594640 0.538048 0.467141 0.145 Uiso 1 1 calc GR . . . .
H32C H 0.577038 0.599296 0.420596 0.145 Uiso 1 1 calc GR . . . .
C33 C 0.7682(2) 0.63769(16) 0.67912(16) 0.0404(7) Uani 1 1 d . . . . .
H33 H 0.774705 0.688289 0.688522 0.048 Uiso 1 1 calc R . . . .
C34 C 0.8389(2) 0.60412(18) 0.65095(18) 0.0487(8) Uani 1 1 d . . . . .
H34 H 0.893090 0.631800 0.640851 0.058 Uiso 1 1 calc R . . . .
C35 C 0.8315(3) 0.5313(2) 0.6375(2) 0.0638(10) Uani 1 1 d . . . . .
H35 H 0.879822 0.508328 0.617688 0.077 Uiso 1 1 calc R . . . .
C36 C 0.7534(3) 0.49153(19) 0.6529(2) 0.0687(11) Uani 1 1 d . . . . .
H36 H 0.747989 0.440972 0.643823 0.082 Uiso 1 1 calc R . . . .
C37 C 0.6831(3) 0.52466(16) 0.6815(2) 0.0522(8) Uani 1 1 d . . . . .
H37 H 0.630588 0.496528 0.692839 0.063 Uiso 1 1 calc R . . . .
C38 C 0.6873(2) 0.59851(14) 0.69397(15) 0.0339(6) Uani 1 1 d . . . . .
C39 C 0.6081(2) 0.63426(13) 0.71990(13) 0.0296(6) Uani 1 1 d . . . . .
C40 C 0.5116(2) 0.60301(14) 0.70725(15) 0.0361(6) Uani 1 1 d . . . . .
H40 H 0.492848 0.556567 0.678540 0.043 Uiso 1 1 calc R . . . .
C41 C 0.4303(2) 0.63647(15) 0.73548(18) 0.0434(7) Uani 1 1 d . . . . .
H41A H 0.457624 0.651796 0.787984 0.052 Uiso 1 1 calc R . . . .
H41B H 0.415780 0.679508 0.714815 0.052 Uiso 1 1 calc R . . . .
C42 C 0.2985(4) 0.6333(3) 0.5798(3) 0.0919(16) Uani 1 1 d . . . . .
H42A H 0.323634 0.683206 0.602580 0.138 Uiso 1 1 calc GR . . . .
H42B H 0.246282 0.631147 0.534068 0.138 Uiso 1 1 calc GR . . . .
H42C H 0.356461 0.609256 0.571332 0.138 Uiso 1 1 calc GR . . . .
C43 C 0.1843(5) 0.4964(3) 0.5878(3) 0.132(2) Uani 1 1 d . . . . .
H43A H 0.239680 0.466260 0.590442 0.198 Uiso 1 1 calc GR . . . .
H43B H 0.151574 0.498491 0.537712 0.198 Uiso 1 1 calc GR . . . .
H43C H 0.132431 0.476279 0.608343 0.198 Uiso 1 1 calc GR . . . .
C44 C 0.1323(3) 0.6358(3) 0.6550(2) 0.0840(14) Uani 1 1 d . . . . .
H44A H 0.100829 0.612989 0.686630 0.126 Uiso 1 1 calc GR . . . .
H44B H 0.080059 0.633904 0.609360 0.126 Uiso 1 1 calc GR . . . .
H44C H 0.158977 0.685614 0.677406 0.126 Uiso 1 1 calc GR . . . .
C45 C 0.4455(3) 0.4891(2) 0.7998(2) 0.0757(12) Uani 1 1 d . . . . .
H45A H 0.442554 0.455454 0.756200 0.114 Uiso 1 1 calc GR . . . .
H45B H 0.446229 0.462996 0.838671 0.114 Uiso 1 1 calc GR . . . .
H45C H 0.508485 0.523546 0.813034 0.114 Uiso 1 1 calc GR . . . .
C46 C 0.3345(3) 0.5947(2) 0.8707(2) 0.0691(11) Uani 1 1 d . . . . .
H46A H 0.397753 0.629080 0.886767 0.104 Uiso 1 1 calc GR . . . .
H46B H 0.334221 0.564772 0.906492 0.104 Uiso 1 1 calc GR . . . .
H46C H 0.273915 0.620252 0.864405 0.104 Uiso 1 1 calc GR . . . .
C47 C 0.2104(4) 0.4710(2) 0.7564(3) 0.0858(14) Uani 1 1 d . . . . .
H47A H 0.149655 0.494865 0.739812 0.129 Uiso 1 1 calc GR . . . .
H47B H 0.204276 0.449865 0.797329 0.129 Uiso 1 1 calc GR . . . .
H47C H 0.214463 0.433428 0.717665 0.129 Uiso 1 1 calc GR . . . .
C48 C 0.7133(2) 0.91827(15) 0.94300(16) 0.0391(7) Uani 1 1 d . . . . .
H48 H 0.667980 0.875133 0.921549 0.047 Uiso 1 1 calc R . . . .
C49 C 0.6905(3) 0.96580(17) 0.99588(18) 0.0509(8) Uani 1 1 d . . . . .
H49 H 0.629635 0.955308 1.009792 0.061 Uiso 1 1 calc R . . . .
C50 C 0.7564(3) 1.02838(17) 1.02824(18) 0.0534(8) Uani 1 1 d . . . . .
H50 H 0.741603 1.060671 1.064886 0.064 Uiso 1 1 calc R . . . .
C51 C 0.8433(3) 1.04352(16) 1.00711(17) 0.0474(8) Uani 1 1 d . . . . .
H51 H 0.888179 1.086790 1.028788 0.057 Uiso 1 1 calc R . . . .
C52 C 0.8661(2) 0.99648(15) 0.95467(15) 0.0399(7) Uani 1 1 d . . . . .
H52 H 0.927075 1.007534 0.941099 0.048 Uiso 1 1 calc R . . . .
C53 C 0.8007(2) 0.93253(14) 0.92098(14) 0.0326(6) Uani 1 1 d . . . . .
C54 C 0.8232(2) 0.88047(13) 0.86408(14) 0.0291(6) Uani 1 1 d . . . . .
C55 C 0.9100(2) 0.88689(14) 0.84364(14) 0.0327(6) Uani 1 1 d . . . . .
H55 H 0.959645 0.927600 0.866744 0.039 Uiso 1 1 calc R . . . .
C56 C 0.9349(2) 0.83521(15) 0.78747(14) 0.0341(6) Uani 1 1 d . . . . .
H56A H 0.883214 0.791865 0.773792 0.041 Uiso 1 1 calc R . . . .
H56B H 1.003712 0.821010 0.807571 0.041 Uiso 1 1 calc R . . . .
C57 C 0.9354(2) 0.86607(14) 0.71973(14) 0.0321(6) Uani 1 1 d . . . . .
H57 H 0.990890 0.907911 0.732929 0.038 Uiso 1 1 calc R . . . .
C58 C 0.9576(2) 0.80897(15) 0.66285(15) 0.0374(6) Uani 1 1 d . . . . .
H58A H 1.018674 0.787490 0.686068 0.045 Uiso 1 1 calc R . . . .
H58B H 0.897792 0.770708 0.645413 0.045 Uiso 1 1 calc R . . . .
C59 C 1.1777(3) 0.9018(3) 0.7051(2) 0.0930(17) Uani 1 1 d . . . . .
H59A H 1.149709 0.941850 0.727574 0.139 Uiso 1 1 calc GR . . . .
H59B H 1.250590 0.916268 0.708821 0.139 Uiso 1 1 calc GR . . . .
H59C H 1.172411 0.861528 0.729450 0.139 Uiso 1 1 calc GR . . . .
C60 C 1.1727(4) 0.8112(2) 0.5631(4) 0.105(2) Uani 1 1 d . . . . .
H60A H 1.187256 0.772310 0.589393 0.157 Uiso 1 1 calc GR . . . .
H60B H 1.238019 0.836494 0.561574 0.157 Uiso 1 1 calc GR . . . .
H60C H 1.129721 0.791546 0.514222 0.157 Uiso 1 1 calc GR . . . .
C61 C 1.1021(3) 0.95713(18) 0.5707(2) 0.0585(9) Uani 1 1 d . . . . .
H61A H 1.098815 0.944932 0.520019 0.088 Uiso 1 1 calc GR . . . .
H61B H 1.165592 0.989769 0.596379 0.088 Uiso 1 1 calc GR . . . .
H61C H 1.041803 0.980209 0.575670 0.088 Uiso 1 1 calc GR . . . .
C62 C 0.9177(4) 0.8385(2) 0.4456(2) 0.0743(12) Uani 1 1 d . . . . .
H62A H 0.903980 0.888136 0.452322 0.111 Uiso 1 1 calc GR . . . .
H62B H 0.873506 0.812423 0.399151 0.111 Uiso 1 1 calc GR . . . .
H62C H 0.990571 0.837191 0.447176 0.111 Uiso 1 1 calc GR . . . .
C63 C 0.8980(4) 0.6992(2) 0.4952(2) 0.0810(13) Uani 1 1 d . . . . .
H63A H 0.969583 0.692548 0.496595 0.122 Uiso 1 1 calc GR . . . .
H63B H 0.852323 0.679419 0.447213 0.122 Uiso 1 1 calc GR . . . .
H63C H 0.876882 0.674650 0.529989 0.122 Uiso 1 1 calc GR . . . .
C64 C 0.7536(3) 0.8055(3) 0.5164(2) 0.0742(11) Uani 1 1 d . . . . .
H64A H 0.736548 0.783804 0.554206 0.111 Uiso 1 1 calc GR . . . .
H64B H 0.707287 0.781350 0.469850 0.111 Uiso 1 1 calc GR . . . .
H64C H 0.745176 0.856117 0.524209 0.111 Uiso 1 1 calc GR . . . .
C65 C 0.8321(2) 0.89029(14) 0.69016(14) 0.0303(6) Uani 1 1 d . . . . .
C66 C 0.8231(2) 0.95769(14) 0.66302(15) 0.0349(6) Uani 1 1 d . . . . .
C67 C 0.9076(2) 1.00400(16) 0.66559(17) 0.0449(7) Uani 1 1 d . . . . .
H67 H 0.975338 0.993062 0.685176 0.054 Uiso 1 1 calc R . . . .
C68 C 0.8949(3) 1.06676(18) 0.6397(2) 0.0596(9) Uani 1 1 d . . . . .
H68 H 0.953895 1.099061 0.642735 0.071 Uiso 1 1 calc R . . . .
C69 C 0.7986(3) 1.08227(19) 0.6102(2) 0.0627(10) Uani 1 1 d . . . . .
H69 H 0.790352 1.125264 0.592537 0.075 Uiso 1 1 calc R . . . .
C70 C 0.7140(3) 1.0361(2) 0.6060(2) 0.0653(10) Uani 1 1 d . . . . .
H70 H 0.646644 1.046830 0.584928 0.078 Uiso 1 1 calc R . . . .
C71 C 0.7252(3) 0.97404(18) 0.6321(2) 0.0538(9) Uani 1 1 d . . . . .
H71 H 0.665623 0.942197 0.629024 0.065 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y2 3.7285(4) . ?
Y1 O2 2.2276(19) . ?
Y1 O3 2.2429(18) . ?
Y1 O6 2.2386(19) . ?
Y1 O7 2.2138(19) . ?
Y1 O17 2.2761(18) . ?
Y1 O18 2.2434(16) . ?
Y2 O10 2.2788(17) . ?
Y2 O11 2.2146(17) . ?
Y2 O14 2.2775(18) . ?
Y2 O15 2.2793(18) . ?
Y2 O17 2.3243(17) . ?
Y2 O18 2.3269(17) . ?
Y2 O19 2.3184(17) . ?
N1 Si1 1.732(3) . ?
N1 Si2 1.732(3) . ?
N1 C41 1.489(4) . ?
N2 Si3 1.747(2) . ?
N2 Si4 1.749(3) . ?
N2 C58 1.486(3) . ?
O1 C2 1.436(4) . ?
O1 C3 1.345(3) . ?
O2 C3 1.268(3) . ?
O3 C6 1.268(3) . ?
O4 C6 1.355(3) . ?
O4 C7 1.447(4) . ?
O5 C10 1.448(4) . ?
O5 C11 1.351(4) . ?
O6 C11 1.257(3) . ?
O7 C14 1.268(3) . ?
O8 C14 1.354(3) . ?
O8 C15 1.442(4) . ?
O9 C18 1.443(4) . ?
O9 C19 1.350(3) . ?
O10 C19 1.255(3) . ?
O11 C22 1.270(3) . ?
O12 C22 1.358(3) . ?
O12 C23 1.438(3) . ?
O13 C26 1.473(4) . ?
O13 C27 1.366(3) . ?
O14 C27 1.247(3) . ?
O15 C30 1.266(3) . ?
O16 C30 1.347(3) . ?
O16 C31 1.454(4) . ?
O17 C39 1.371(3) . ?
O18 C54 1.371(3) . ?
O19 C65 1.235(3) . ?
Si1 C42 1.855(4) . ?
Si1 C43 1.868(5) . ?
Si1 C44 1.850(4) . ?
Si2 C45 1.865(4) . ?
Si2 C46 1.868(4) . ?
Si2 C47 1.864(4) . ?
Si3 C59 1.868(5) . ?
Si3 C60 1.870(4) . ?
Si3 C61 1.860(3) . ?
Si4 C62 1.859(4) . ?
Si4 C63 1.866(4) . ?
Si4 C64 1.848(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.489(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.389(4) . ?
C4 C5 1.519(4) . ?
C4 C6 1.388(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.509(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.493(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.402(4) . ?
C12 C13 1.517(4) . ?
C12 C14 1.389(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.477(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.483(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.413(4) . ?
C20 C21 1.505(4) . ?
C20 C22 1.385(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.510(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.484(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.396(4) . ?
C28 C29 1.508(4) . ?
C28 C30 1.402(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.468(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.383(4) . ?
C33 C38 1.394(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(4) . ?
C38 C39 1.477(4) . ?
C39 C40 1.330(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.504(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.390(4) . ?
C48 C53 1.383(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.370(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.404(4) . ?
C53 C54 1.493(4) . ?
C54 C55 1.340(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.493(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.550(3) . ?
C57 H57 1.0000 . ?
C57 C58 1.547(4) . ?
C57 C65 1.507(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.479(4) . ?
C66 C67 1.371(4) . ?
C66 C71 1.387(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.388(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.356(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.361(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.376(5) . ?
C71 H71 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Y1 Y2 95.99(5) . . ?
O2 Y1 O3 75.56(7) . . ?
O2 Y1 O6 84.96(7) . . ?
O2 Y1 O17 100.88(7) . . ?
O2 Y1 O18 101.91(6) . . ?
O3 Y1 Y2 132.65(6) . . ?
O3 Y1 O17 98.60(7) . . ?
O3 Y1 O18 168.65(7) . . ?
O6 Y1 Y2 121.98(5) . . ?
O6 Y1 O3 103.87(7) . . ?
O6 Y1 O17 157.53(7) . . ?
O6 Y1 O18 86.78(7) . . ?
O7 Y1 Y2 114.10(5) . . ?
O7 Y1 O2 149.39(7) . . ?
O7 Y1 O3 87.23(7) . . ?
O7 Y1 O6 74.70(7) . . ?
O7 Y1 O17 106.67(7) . . ?
O7 Y1 O18 99.55(6) . . ?
O17 Y1 Y2 36.30(4) . . ?
O18 Y1 Y2 36.08(4) . . ?
O18 Y1 O17 70.81(6) . . ?
O10 Y2 Y1 106.55(5) . . ?
O10 Y2 O15 139.96(6) . . ?
O10 Y2 O17 141.45(6) . . ?
O10 Y2 O18 76.41(6) . . ?
O10 Y2 O19 81.33(6) . . ?
O11 Y2 Y1 83.60(5) . . ?
O11 Y2 O10 75.97(6) . . ?
O11 Y2 O14 82.69(7) . . ?
O11 Y2 O15 117.21(7) . . ?
O11 Y2 O17 89.71(6) . . ?
O11 Y2 O18 92.40(6) . . ?
O11 Y2 O19 157.29(7) . . ?
O14 Y2 Y1 165.98(5) . . ?
O14 Y2 O10 72.85(7) . . ?
O14 Y2 O15 71.90(7) . . ?
O14 Y2 O17 141.43(7) . . ?
O14 Y2 O18 149.16(6) . . ?
O14 Y2 O19 91.56(7) . . ?
O15 Y2 Y1 112.26(5) . . ?
O15 Y2 O17 78.41(6) . . ?
O15 Y2 O18 135.34(6) . . ?
O15 Y2 O19 81.24(7) . . ?
O17 Y2 Y1 35.43(4) . . ?
O17 Y2 O18 68.52(6) . . ?
O18 Y2 Y1 34.60(4) . . ?
O19 Y2 Y1 102.24(4) . . ?
O19 Y2 O17 107.87(6) . . ?
O19 Y2 O18 81.30(6) . . ?
Si2 N1 Si1 130.40(14) . . ?
C41 N1 Si1 116.8(2) . . ?
C41 N1 Si2 112.7(2) . . ?
Si3 N2 Si4 123.07(13) . . ?
C58 N2 Si3 117.7(2) . . ?
C58 N2 Si4 114.89(19) . . ?
C3 O1 C2 119.1(2) . . ?
C3 O2 Y1 131.76(18) . . ?
C6 O3 Y1 131.21(18) . . ?
C6 O4 C7 117.7(2) . . ?
C11 O5 C10 116.2(3) . . ?
C11 O6 Y1 135.22(19) . . ?
C14 O7 Y1 135.95(19) . . ?
C14 O8 C15 117.3(2) . . ?
C19 O9 C18 118.0(2) . . ?
C19 O10 Y2 132.05(17) . . ?
C22 O11 Y2 133.07(16) . . ?
C22 O12 C23 116.6(2) . . ?
C27 O13 C26 115.7(2) . . ?
C27 O14 Y2 137.22(18) . . ?
C30 O15 Y2 136.84(17) . . ?
C30 O16 C31 117.1(2) . . ?
Y1 O17 Y2 108.28(7) . . ?
C39 O17 Y1 119.48(15) . . ?
C39 O17 Y2 132.20(15) . . ?
Y1 O18 Y2 109.32(7) . . ?
C54 O18 Y1 124.31(14) . . ?
C54 O18 Y2 126.23(14) . . ?
C65 O19 Y2 155.11(17) . . ?
N1 Si1 C42 110.57(18) . . ?
N1 Si1 C43 112.2(2) . . ?
N1 Si1 C44 111.04(17) . . ?
C42 Si1 C43 106.2(3) . . ?
C44 Si1 C42 108.3(2) . . ?
C44 Si1 C43 108.2(3) . . ?
N1 Si2 C45 109.67(15) . . ?
N1 Si2 C46 111.54(15) . . ?
N1 Si2 C47 111.09(19) . . ?
C45 Si2 C46 107.2(2) . . ?
C47 Si2 C45 109.1(2) . . ?
C47 Si2 C46 108.1(2) . . ?
N2 Si3 C59 110.70(14) . . ?
N2 Si3 C60 110.95(18) . . ?
N2 Si3 C61 111.77(15) . . ?
C59 Si3 C60 108.6(3) . . ?
C61 Si3 C59 106.1(2) . . ?
C61 Si3 C60 108.5(2) . . ?
N2 Si4 C62 110.22(16) . . ?
N2 Si4 C63 111.15(18) . . ?
N2 Si4 C64 112.49(15) . . ?
C62 Si4 C63 107.5(2) . . ?
C64 Si4 C62 107.7(2) . . ?
C64 Si4 C63 107.5(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 107.1(3) . . ?
O1 C2 H2A 110.3 . . ?
O1 C2 H2B 110.3 . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
O1 C3 C4 114.9(2) . . ?
O2 C3 O1 117.4(2) . . ?
O2 C3 C4 127.6(3) . . ?
C3 C4 C5 119.8(3) . . ?
C6 C4 C3 119.6(2) . . ?
C6 C4 C5 120.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 117.3(3) . . ?
O3 C6 C4 128.1(3) . . ?
O4 C6 C4 114.6(2) . . ?
O4 C7 H7A 110.4 . . ?
O4 C7 H7B 110.4 . . ?
O4 C7 C8 106.5(3) . . ?
H7A C7 H7B 108.6 . . ?
C8 C7 H7A 110.4 . . ?
C8 C7 H7B 110.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
O5 C10 C9 106.7(3) . . ?
O5 C10 H10A 110.4 . . ?
O5 C10 H10B 110.4 . . ?
C9 C10 H10A 110.4 . . ?
C9 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
O5 C11 C12 114.5(3) . . ?
O6 C11 O5 117.8(3) . . ?
O6 C11 C12 127.7(3) . . ?
C11 C12 C13 120.6(3) . . ?
C14 C12 C11 118.3(3) . . ?
C14 C12 C13 121.0(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O7 C14 O8 117.3(3) . . ?
O7 C14 C12 127.7(3) . . ?
O8 C14 C12 115.1(3) . . ?
O8 C15 H15A 109.2 . . ?
O8 C15 H15B 109.2 . . ?
O8 C15 C16 112.1(3) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
O9 C18 C17 108.2(3) . . ?
O9 C18 H18A 110.1 . . ?
O9 C18 H18B 110.1 . . ?
C17 C18 H18A 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
O9 C19 C20 114.0(2) . . ?
O10 C19 O9 118.7(2) . . ?
O10 C19 C20 127.3(2) . . ?
C19 C20 C21 119.3(3) . . ?
C22 C20 C19 119.6(2) . . ?
C22 C20 C21 121.0(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O11 C22 O12 116.6(2) . . ?
O11 C22 C20 128.8(2) . . ?
O12 C22 C20 114.6(2) . . ?
O12 C23 H23A 110.4 . . ?
O12 C23 H23B 110.4 . . ?
O12 C23 C24 106.4(2) . . ?
H23A C23 H23B 108.6 . . ?
C24 C23 H23A 110.4 . . ?
C24 C23 H23B 110.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
O13 C26 C25 108.6(3) . . ?
O13 C26 H26A 110.0 . . ?
O13 C26 H26B 110.0 . . ?
C25 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
O13 C27 C28 115.2(2) . . ?
O14 C27 O13 117.2(2) . . ?
O14 C27 C28 127.6(3) . . ?
C27 C28 C29 121.9(3) . . ?
C27 C28 C30 117.7(3) . . ?
C30 C28 C29 120.4(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O15 C30 O16 118.3(2) . . ?
O15 C30 C28 127.5(3) . . ?
O16 C30 C28 114.2(2) . . ?
O16 C31 H31A 110.2 . . ?
O16 C31 H31B 110.2 . . ?
O16 C31 C32 107.7(3) . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33 119.5 . . ?
C34 C33 C38 121.1(3) . . ?
C38 C33 H33 119.5 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.3(3) . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C39 121.0(2) . . ?
C37 C38 C33 117.3(3) . . ?
C37 C38 C39 121.7(2) . . ?
O17 C39 C38 115.7(2) . . ?
C40 C39 O17 121.6(2) . . ?
C40 C39 C38 122.7(2) . . ?
C39 C40 H40 117.9 . . ?
C39 C40 C41 124.2(3) . . ?
C41 C40 H40 117.9 . . ?
N1 C41 C40 113.0(2) . . ?
N1 C41 H41A 109.0 . . ?
N1 C41 H41B 109.0 . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 H48 119.3 . . ?
C53 C48 H48 119.3 . . ?
C53 C48 C49 121.3(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.6(3) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.6(3) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.1(3) . . ?
C53 C52 H52 119.4 . . ?
C48 C53 C52 117.5(3) . . ?
C48 C53 C54 120.1(2) . . ?
C52 C53 C54 122.4(2) . . ?
O18 C54 C53 115.2(2) . . ?
C55 C54 O18 120.5(2) . . ?
C55 C54 C53 124.3(2) . . ?
C54 C55 H55 117.4 . . ?
C54 C55 C56 125.3(2) . . ?
C56 C55 H55 117.4 . . ?
C55 C56 H56A 109.0 . . ?
C55 C56 H56B 109.0 . . ?
C55 C56 C57 112.9(2) . . ?
H56A C56 H56B 107.8 . . ?
C57 C56 H56A 109.0 . . ?
C57 C56 H56B 109.0 . . ?
C56 C57 H57 109.0 . . ?
C58 C57 C56 110.1(2) . . ?
C58 C57 H57 109.1 . . ?
C65 C57 C56 109.5(2) . . ?
C65 C57 H57 109.1 . . ?
C65 C57 C58 110.1(2) . . ?
N2 C58 C57 115.1(2) . . ?
N2 C58 H58A 108.5 . . ?
N2 C58 H58B 108.5 . . ?
C57 C58 H58A 108.5 . . ?
C57 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
Si3 C59 H59A 109.5 . . ?
Si3 C59 H59B 109.5 . . ?
Si3 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si3 C60 H60A 109.5 . . ?
Si3 C60 H60B 109.5 . . ?
Si3 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si3 C61 H61A 109.5 . . ?
Si3 C61 H61B 109.5 . . ?
Si3 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si4 C62 H62A 109.5 . . ?
Si4 C62 H62B 109.5 . . ?
Si4 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si4 C63 H63A 109.5 . . ?
Si4 C63 H63B 109.5 . . ?
Si4 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si4 C64 H64A 109.5 . . ?
Si4 C64 H64B 109.5 . . ?
Si4 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O19 C65 C57 118.0(2) . . ?
O19 C65 C66 119.8(2) . . ?
C66 C65 C57 122.2(2) . . ?
C67 C66 C65 122.6(3) . . ?
C67 C66 C71 118.5(3) . . ?
C71 C66 C65 118.8(3) . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.4(3) . . ?
C68 C67 H67 119.8 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.4(3) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 120.1 . . ?
C68 C69 C70 119.9(3) . . ?
C70 C69 H69 120.1 . . ?
C69 C70 H70 119.8 . . ?
C69 C70 C71 120.5(3) . . ?
C71 C70 H70 119.8 . . ?
C66 C71 H71 119.8 . . ?
C70 C71 C66 120.3(3) . . ?
C70 C71 H71 119.8 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-1 1 0 3.380
0 1 0 2.049
1 1 0 3.836
0 2 0 4.101
1 2 0 5.386
1 -2 1 5.188
-3 -1 1 9.039
0 -1 1 2.611
-1 0 1 3.101
0 0 1 2.054
-1 1 1 3.713
0 1 1 3.167
0 -4 2 8.469
-3 -2 2 9.845
-2 -2 2 7.462
-1 -1 2 4.634
-3 0 2 8.739
-1 0 2 4.340
0 0 2 4.111
0 1 2 4.933
-2 3 2 8.752
1 -8 3 16.800
2 -2 3 9.783
-2 -1 3 7.455
2 -1 3 9.545
-3 0 3 9.340
-2 0 3 7.272
-2 2 3 8.543
-1 -4 4 10.574
2 -1 4 11.258
1 0 4 9.541
0 -2 5 10.362
1 -1 5 11.306
0 1 5 10.913

_platon_squeeze_details          
;
TITL ga_90731d_a.res in P-1
CELL   13.5161   19.1767   19.7668     99.23    105.37     94.90
SPGR P-1
# Solvent Accessible Volume =      1003
# Electrons Found in S.A.V. =       232
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.409 0.669 0.280 !       3.41 eA-3
C102 0.925 0.621 0.076 !       3.00 eA-3
C103 0.531 0.702 0.305 !       2.50 eA-3
C104 0.014 0.650 0.216 !       2.47 eA-3
C105 0.075 0.658 0.365 !       2.46 eA-3
C106 0.105 0.703 0.338 !       2.29 eA-3
C107 0.765 0.849 0.255 !       2.25 eA-3
C108 0.673 0.837 0.245 !       2.18 eA-3
C109 1.000 0.654 0.144 !       2.16 eA-3
C110 0.034 0.716 0.270 !       2.13 eA-3
C111 0.951 0.682 0.115 !       2.09 eA-3
C112 0.544 0.721 0.243 !       2.08 eA-3
C113 0.484 0.710 0.236 !       1.96 eA-3
C114 0.656 0.772 0.225 !       1.83 eA-3
C115 0.991 0.702 0.238 !       1.79 eA-3
Q116 0.330 0.272 0.142 !       1.09 eA-3
Q117 0.390 0.230 0.287 !       1.06 eA-3
Q118 0.184 0.277 0.125 !       1.05 eA-3
Q119 0.311 0.186 0.266 !       1.03 eA-3
Q120 0.456 0.185 0.282 !       1.02 eA-3
Q121 0.264 0.235 0.120 !       0.94 eA-3
Q122 0.378 0.140 0.261 !       0.87 eA-3
Q123 0.251 0.335 0.130 !       0.86 eA-3
Q124 0.111 0.201 0.483 !       0.79 eA-3
Q125 0.530 0.975 0.375 !       0.63 eA-3
Q126 0.894 0.130 0.392 !       0.62 eA-3
Q127 0.752 0.406 0.363 !       0.54 eA-3
C128 0.926 0.750 0.227 !       0.54 eA-3
C129 0.044 0.745 0.367 !       0.54 eA-3
Q130 0.673 0.466 0.213 !       0.53 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.038 0.500 1.000 1004 232 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
