# Electronic Supplementary Material (ESI) for Inorganic 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_cqw20221106_tms_0m
_database_code_depnum_ccdc_archive 'CCDC 2262226'
loop_
_audit_author_name
_audit_author_address
'QiWei Chen'
;University
China
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9.5 H18 K O2 Si0.5'
_chemical_formula_sum            'C9.50 H18 K O2 Si0.50'
_chemical_formula_weight         217.38
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   16.5310(6)
_cell_length_b                   14.1823(6)
_cell_length_c                   10.1672(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2383.68(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7178
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.418
_cell_measurement_theta_min      2.352
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.0911
_exptl_absorpt_correction_T_min  0.0623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1261 before and 0.0749 after correction.
The Ratio of minimum to maximum transmission is 0.6839.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            34906
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         2.464
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2315
_reflns_number_total             2851
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2851
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+0.0532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1082
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H6C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.56077(3) 0.2500 0.74100(5) 0.02051(15) Uani 1 2 d S T P . .
K2 K 0.77990(3) 0.2500 0.78379(5) 0.02141(15) Uani 1 2 d S T P . .
Si1 Si 0.42944(3) 0.2500 0.37029(6) 0.02175(17) Uani 1 2 d S T P . .
O1 O 0.66727(7) 0.37900(10) 0.90024(15) 0.0374(3) Uani 1 1 d . . . . .
O2 O 0.67072(7) 0.37566(10) 0.62347(14) 0.0360(3) Uani 1 1 d . . . . .
C1 C 0.42823(12) 0.2500 0.5529(2) 0.0191(4) Uani 1 2 d S T P . .
C5 C 0.41513(13) 0.2500 0.9196(2) 0.0239(5) Uani 1 2 d S T P . .
C2 C 0.42508(8) 0.34198(12) 0.60969(17) 0.0203(3) Uani 1 1 d . . . . .
C4 C 0.41644(9) 0.34158(13) 0.86679(17) 0.0236(4) Uani 1 1 d . . . . .
C3 C 0.42019(9) 0.37985(12) 0.73836(17) 0.0212(3) Uani 1 1 d . . . . .
C6 C 0.32361(14) 0.2500 0.3018(2) 0.0313(6) Uani 1 2 d S T P . .
H6A H 0.2980 0.3111 0.3194 0.047 Uiso 0.5 1 calc R U P A -1
H6B H 0.2921 0.1998 0.3437 0.047 Uiso 0.5 1 calc R U P A -1
H6C H 0.3256 0.2392 0.2066 0.047 Uiso 0.5 1 calc R U P A -1
C7 C 0.48327(13) 0.35478(16) 0.29901(19) 0.0413(5) Uani 1 1 d . . . . .
H7A H 0.4621 0.4126 0.3389 0.062 Uiso 1 1 calc R U . . .
H7B H 0.4745 0.3567 0.2037 0.062 Uiso 1 1 calc R U . . .
H7C H 0.5413 0.3497 0.3172 0.062 Uiso 1 1 calc R U . . .
C8 C 0.62828(12) 0.38129(18) 1.0259(2) 0.0465(6) Uani 1 1 d . . . . .
H8A H 0.5698 0.3734 1.0142 0.070 Uiso 1 1 calc R U . . .
H8B H 0.6391 0.4419 1.0686 0.070 Uiso 1 1 calc R U . . .
H8C H 0.6492 0.3301 1.0809 0.070 Uiso 1 1 calc R U . . .
C9 C 0.64336(12) 0.45743(14) 0.8215(3) 0.0428(5) Uani 1 1 d . . . . .
H9A H 0.6531 0.5169 0.8700 0.051 Uiso 1 1 calc R U . . .
H9B H 0.5849 0.4532 0.8014 0.051 Uiso 1 1 calc R U . . .
C10 C 0.69110(12) 0.45743(15) 0.6961(3) 0.0467(6) Uani 1 1 d . . . . .
H10A H 0.6784 0.5146 0.6442 0.056 Uiso 1 1 calc R U . . .
H10B H 0.7497 0.4576 0.7160 0.056 Uiso 1 1 calc R U . . .
C11 C 0.70004(13) 0.3814(2) 0.4915(2) 0.0591(7) Uani 1 1 d . . . . .
H11A H 0.6777 0.3292 0.4397 0.089 Uiso 1 1 calc R U . . .
H11B H 0.7592 0.3774 0.4917 0.089 Uiso 1 1 calc R U . . .
H11C H 0.6833 0.4415 0.4525 0.089 Uiso 1 1 calc R U . . .
H3 H 0.4205(11) 0.4467(17) 0.7373(19) 0.026(5) Uiso 1 1 d . . . . .
H2 H 0.4282(10) 0.3926(14) 0.5476(19) 0.022(5) Uiso 1 1 d . . . . .
H5 H 0.408(2) 0.2500 1.011(4) 0.061(11) Uiso 1 2 d S . P . .
H4 H 0.4154(11) 0.3900(15) 0.936(2) 0.027(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1 3.0113(14) . ?
K1 O1 3.0112(14) 7_565 ?
K1 O2 2.8121(13) 7_565 ?
K1 O2 2.8121(13) . ?
K1 C1 2.908(2) . ?
K1 C5 3.016(2) . ?
K1 C2 2.9182(15) . ?
K1 C2 2.9183(15) 7_565 ?
K1 C4 3.0025(16) . ?
K1 C4 3.0025(16) 7_565 ?
K1 C3 2.9652(16) . ?
K1 C3 2.9652(16) 7_565 ?
K2 O1 2.8663(13) . ?
K2 O1 2.8663(13) 7_565 ?
K2 O2 3.0151(14) . ?
K2 O2 3.0150(14) 7_565 ?
K2 C1 2.961(2) 6_657 ?
K2 C5 3.046(2) 6_657 ?
K2 C2 2.9385(15) 6_657 ?
K2 C2 2.9385(15) 4_556 ?
K2 C4 3.0209(16) 4_556 ?
K2 C4 3.0209(16) 6_657 ?
K2 C3 2.9700(16) 6_657 ?
K2 C3 2.9700(16) 4_556 ?
Si1 C1 1.857(2) . ?
Si1 C6 1.883(2) . ?
Si1 C7 1.878(2) 7_565 ?
Si1 C7 1.878(2) . ?
O1 C8 1.431(3) . ?
O1 C9 1.426(3) . ?
O2 C10 1.416(3) . ?
O2 C11 1.429(3) . ?
C1 K2 2.961(2) 6_557 ?
C1 C2 1.4274(19) . ?
C1 C2 1.4274(19) 7_565 ?
C5 K2 3.046(2) 6_557 ?
C5 C4 1.406(2) 7_565 ?
C5 C4 1.406(2) . ?
C5 H5 0.93(4) . ?
C2 K2 2.9385(15) 6_557 ?
C2 C3 1.417(2) . ?
C2 H2 0.96(2) . ?
C4 K2 3.0209(16) 6_557 ?
C4 C3 1.415(2) . ?
C4 H4 0.98(2) . ?
C3 K2 2.9700(16) 6_557 ?
C3 H3 0.95(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.499(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 O1 74.83(6) 7_565 . ?
O1 K1 C5 98.22(4) 7_565 . ?
O1 K1 C5 98.22(4) . . ?
O2 K1 O1 57.69(5) . . ?
O2 K1 O1 57.69(5) 7_565 7_565 ?
O2 K1 O1 103.63(4) 7_565 . ?
O2 K1 O1 103.63(4) . 7_565 ?
O2 K1 O2 78.65(6) . 7_565 ?
O2 K1 C1 101.98(5) 7_565 . ?
O2 K1 C1 101.98(4) . . ?
O2 K1 C5 140.53(3) 7_565 . ?
O2 K1 C5 140.53(3) . . ?
O2 K1 C2 125.85(5) . 7_565 ?
O2 K1 C2 125.85(5) 7_565 . ?
O2 K1 C2 91.09(4) . . ?
O2 K1 C2 91.09(4) 7_565 7_565 ?
O2 K1 C4 165.64(4) 7_565 . ?
O2 K1 C4 114.86(5) . . ?
O2 K1 C4 114.86(5) 7_565 7_565 ?
O2 K1 C4 165.64(4) . 7_565 ?
O2 K1 C3 153.68(5) . 7_565 ?
O2 K1 C3 96.26(4) . . ?
O2 K1 C3 153.68(5) 7_565 . ?
O2 K1 C3 96.27(4) 7_565 7_565 ?
C1 K1 O1 142.56(3) . 7_565 ?
C1 K1 O1 142.56(3) . . ?
C1 K1 C5 78.14(6) . . ?
C1 K1 C2 28.36(4) . . ?
C1 K1 C2 28.36(4) . 7_565 ?
C1 K1 C4 71.42(5) . . ?
C1 K1 C4 71.42(5) . 7_565 ?
C1 K1 C3 53.39(4) . . ?
C1 K1 C3 53.39(4) . 7_565 ?
C2 K1 O1 165.23(4) 7_565 . ?
C2 K1 O1 115.07(4) . . ?
C2 K1 O1 165.23(4) . 7_565 ?
C2 K1 O1 115.07(4) 7_565 7_565 ?
C2 K1 C5 70.24(5) 7_565 . ?
C2 K1 C5 70.24(5) . . ?
C2 K1 C2 53.11(7) . 7_565 ?
C2 K1 C4 77.14(5) 7_565 . ?
C2 K1 C4 77.14(5) . 7_565 ?
C2 K1 C4 52.46(5) 7_565 7_565 ?
C2 K1 C4 52.46(5) . . ?
C2 K1 C3 70.80(5) 7_565 . ?
C2 K1 C3 27.85(5) . . ?
C2 K1 C3 70.80(5) . 7_565 ?
C2 K1 C3 27.85(5) 7_565 7_565 ?
C4 K1 O1 88.44(4) . . ?
C4 K1 O1 88.44(4) 7_565 7_565 ?
C4 K1 O1 119.89(5) . 7_565 ?
C4 K1 O1 119.89(5) 7_565 . ?
C4 K1 C5 27.02(4) . . ?
C4 K1 C5 27.02(4) 7_565 . ?
C4 K1 C4 51.26(7) 7_565 . ?
C3 K1 O1 94.92(4) . . ?
C3 K1 O1 147.18(5) 7_565 . ?
C3 K1 O1 94.92(4) 7_565 7_565 ?
C3 K1 O1 147.18(5) . 7_565 ?
C3 K1 C5 51.67(4) . . ?
C3 K1 C5 51.67(4) 7_565 . ?
C3 K1 C4 27.43(5) . . ?
C3 K1 C4 69.50(5) 7_565 . ?
C3 K1 C4 27.43(5) 7_565 7_565 ?
C3 K1 C4 69.50(5) . 7_565 ?
C3 K1 C3 76.79(6) . 7_565 ?
O1 K2 O1 79.33(6) 7_565 . ?
O1 K2 O2 57.13(4) 7_565 7_565 ?
O1 K2 O2 57.12(4) . . ?
O1 K2 O2 102.23(4) 7_565 . ?
O1 K2 O2 102.23(4) . 7_565 ?
O1 K2 C1 107.84(4) . 6_657 ?
O1 K2 C1 107.84(4) 7_565 6_657 ?
O1 K2 C5 139.23(3) . 6_657 ?
O1 K2 C5 139.23(3) 7_565 6_657 ?
O1 K2 C2 95.45(4) 7_565 4_556 ?
O1 K2 C2 95.45(4) . 6_657 ?
O1 K2 C2 131.43(5) . 4_556 ?
O1 K2 C2 131.43(5) 7_565 6_657 ?
O1 K2 C4 114.85(5) . 6_657 ?
O1 K2 C4 114.85(5) 7_565 4_556 ?
O1 K2 C4 165.73(5) 7_565 6_657 ?
O1 K2 C4 165.73(5) . 4_556 ?
O1 K2 C3 159.13(5) 7_565 6_657 ?
O1 K2 C3 98.21(4) 7_565 4_556 ?
O1 K2 C3 159.12(5) . 4_556 ?
O1 K2 C3 98.21(4) . 6_657 ?
O2 K2 O2 72.47(6) 7_565 . ?
O2 K2 C5 94.14(4) 7_565 6_657 ?
O2 K2 C5 94.14(4) . 6_657 ?
O2 K2 C4 115.30(5) 7_565 6_657 ?
O2 K2 C4 115.30(5) . 4_556 ?
O2 K2 C4 85.36(4) . 6_657 ?
O2 K2 C4 85.36(4) 7_565 4_556 ?
C1 K2 O2 143.01(3) 6_657 . ?
C1 K2 O2 143.01(3) 6_657 7_565 ?
C1 K2 C5 76.87(6) 6_657 6_657 ?
C1 K2 C4 70.45(5) 6_657 4_556 ?
C1 K2 C4 70.45(5) 6_657 6_657 ?
C1 K2 C3 52.83(4) 6_657 4_556 ?
C1 K2 C3 52.83(4) 6_657 6_657 ?
C2 K2 O2 161.91(4) 4_556 . ?
C2 K2 O2 115.20(4) 6_657 . ?
C2 K2 O2 161.91(4) 6_657 7_565 ?
C2 K2 O2 115.20(4) 4_556 7_565 ?
C2 K2 C1 28.00(4) 6_657 6_657 ?
C2 K2 C1 28.00(4) 4_556 6_657 ?
C2 K2 C5 69.56(5) 4_556 6_657 ?
C2 K2 C5 69.56(5) 6_657 6_657 ?
C2 K2 C2 52.71(6) 6_657 4_556 ?
C2 K2 C4 76.55(5) 4_556 6_657 ?
C2 K2 C4 52.09(5) 6_657 6_657 ?
C2 K2 C4 76.55(5) 6_657 4_556 ?
C2 K2 C4 52.09(5) 4_556 4_556 ?
C2 K2 C3 27.74(5) 6_657 6_657 ?
C2 K2 C3 70.45(4) 6_657 4_556 ?
C2 K2 C3 70.45(4) 4_556 6_657 ?
C2 K2 C3 27.74(5) 4_556 4_556 ?
C4 K2 C5 26.79(4) 4_556 6_657 ?
C4 K2 C5 26.79(4) 6_657 6_657 ?
C4 K2 C4 50.93(7) 6_657 4_556 ?
C3 K2 O2 93.43(4) 6_657 . ?
C3 K2 O2 93.43(4) 4_556 7_565 ?
C3 K2 O2 142.46(5) 6_657 7_565 ?
C3 K2 O2 142.46(5) 4_556 . ?
C3 K2 C5 51.34(4) 6_657 6_657 ?
C3 K2 C5 51.34(4) 4_556 6_657 ?
C3 K2 C4 69.19(5) 4_556 6_657 ?
C3 K2 C4 27.31(5) 4_556 4_556 ?
C3 K2 C4 27.31(5) 6_657 6_657 ?
C3 K2 C4 69.19(5) 6_657 4_556 ?
C3 K2 C3 76.64(6) 6_657 4_556 ?
C1 Si1 C6 111.09(10) . . ?
C1 Si1 C7 113.02(7) . . ?
C1 Si1 C7 113.02(7) . 7_565 ?
C7 Si1 C6 107.31(8) 7_565 . ?
C7 Si1 C6 107.31(8) . . ?
C7 Si1 C7 104.64(15) . 7_565 ?
K2 O1 K1 76.70(3) . . ?
C8 O1 K1 103.32(11) . . ?
C8 O1 K2 132.51(13) . . ?
C9 O1 K1 90.57(10) . . ?
C9 O1 K2 116.47(11) . . ?
C9 O1 C8 111.02(15) . . ?
K1 O2 K2 77.44(3) . . ?
C10 O2 K1 116.82(11) . . ?
C10 O2 K2 93.42(11) . . ?
C10 O2 C11 111.26(18) . . ?
C11 O2 K1 130.87(15) . . ?
C11 O2 K2 109.78(12) . . ?
K1 C1 K2 104.79(7) . 6_557 ?
Si1 C1 K1 130.49(10) . . ?
Si1 C1 K2 124.72(9) . 6_557 ?
C2 C1 K1 76.21(10) 7_565 . ?
C2 C1 K1 76.21(10) . . ?
C2 C1 K2 75.12(10) 7_565 6_557 ?
C2 C1 K2 75.12(10) . 6_557 ?
C2 C1 Si1 113.87(10) 7_565 . ?
C2 C1 Si1 113.87(10) . . ?
C2 C1 C2 132.1(2) 7_565 . ?
K1 C5 K2 100.19(7) . 6_557 ?
K1 C5 H5 134(2) . . ?
K2 C5 H5 126(2) 6_557 . ?
C4 C5 K1 75.97(11) 7_565 . ?
C4 C5 K1 75.97(11) . . ?
C4 C5 K2 75.62(11) . 6_557 ?
C4 C5 K2 75.62(11) 7_565 6_557 ?
C4 C5 C4 135.0(2) . 7_565 ?
C4 C5 H5 112.41(14) . . ?
C4 C5 H5 112.41(14) 7_565 . ?
K1 C2 K2 105.11(5) . 6_557 ?
K1 C2 H2 126.5(10) . . ?
K2 C2 H2 128.3(10) 6_557 . ?
C1 C2 K1 75.43(10) . . ?
C1 C2 K2 76.88(10) . 6_557 ?
C1 C2 H2 114.6(12) . . ?
C3 C2 K1 77.92(9) . . ?
C3 C2 K2 77.37(9) . 6_557 ?
C3 C2 C1 136.21(16) . . ?
C3 C2 H2 109.1(12) . . ?
K1 C4 K2 101.06(5) . 6_557 ?
K1 C4 H4 128.3(11) . . ?
K2 C4 H4 130.6(11) 6_557 . ?
C5 C4 K1 77.02(11) . . ?
C5 C4 K2 77.59(11) . 6_557 ?
C5 C4 C3 135.04(17) . . ?
C5 C4 H4 111.9(12) . . ?
C3 C4 K1 74.82(9) . . ?
C3 C4 K2 74.34(9) . 6_557 ?
C3 C4 H4 113.0(12) . . ?
K1 C3 K2 103.16(5) . 6_557 ?
K1 C3 H3 128.1(11) . . ?
K2 C3 H3 128.6(11) 6_557 . ?
C2 C3 K1 74.23(9) . . ?
C2 C3 K2 74.89(9) . 6_557 ?
C2 C3 H3 111.6(12) . . ?
C4 C3 K1 77.75(9) . . ?
C4 C3 K2 78.35(9) . 6_557 ?
C4 C3 C2 135.17(16) . . ?
C4 C3 H3 113.2(12) . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
K1 C9 H9A 159.5 . . ?
K1 C9 H9B 59.8 . . ?
O1 C9 K1 64.19(9) . . ?
O1 C9 H9A 109.8 . . ?
O1 C9 H9B 109.8 . . ?
O1 C9 C10 109.36(15) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 K1 90.40(12) . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
K2 C10 H10A 159.8 . . ?
K2 C10 H10B 61.8 . . ?
O2 C10 K2 62.07(9) . . ?
O2 C10 C9 108.56(15) . . ?
O2 C10 H10A 110.0 . . ?
O2 C10 H10B 110.0 . . ?
C9 C10 K2 90.25(12) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O1 C9 C10 -80.70(15) . . . . ?
K1 O2 C10 K2 77.65(8) . . . . ?
K1 O2 C10 C9 -2.4(2) . . . . ?
K1 C1 C2 K2 -109.71(5) . . . 6_557 ?
K1 C1 C2 C3 -54.29(19) . . . . ?
K1 C5 C4 K2 104.62(4) . . . 6_557 ?
K1 C5 C4 C3 52.32(19) . . . . ?
K1 C2 C3 K2 -108.73(4) . . . 6_557 ?
K1 C2 C3 C4 -53.37(18) . . . . ?
K1 C4 C3 K2 106.41(4) . . . 6_557 ?
K1 C4 C3 C2 52.21(17) . . . . ?
K1 C9 C10 K2 -58.69(6) . . . . ?
K1 C9 C10 O2 1.80(16) . . . . ?
K2 O1 C9 K1 75.39(7) . . . . ?
K2 O1 C9 C10 -5.3(2) . . . . ?
K2 O2 C10 C9 -80.05(16) . . . . ?
K2 C1 C2 K1 109.71(5) 6_557 . . . ?
K2 C1 C2 C3 55.42(19) 6_557 . . . ?
K2 C5 C4 K1 -104.62(4) 6_557 . . . ?
K2 C5 C4 C3 -52.30(19) 6_557 . . . ?
K2 C2 C3 K1 108.73(4) 6_557 . . . ?
K2 C2 C3 C4 55.37(18) 6_557 . . . ?
K2 C4 C3 K1 -106.41(4) 6_557 . . . ?
K2 C4 C3 C2 -54.20(17) 6_557 . . . ?
Si1 C1 C2 K1 -128.50(12) . . . . ?
Si1 C1 C2 K2 121.79(12) . . . 6_557 ?
Si1 C1 C2 C3 177.21(15) . . . . ?
O1 C9 C10 K2 3.99(15) . . . . ?
O1 C9 C10 O2 64.5(2) . . . . ?
C1 C2 C3 K1 53.48(19) . . . . ?
C1 C2 C3 K2 -55.26(19) . . . 6_557 ?
C1 C2 C3 C4 0.1(3) . . . . ?
C5 C4 C3 K1 -53.04(19) . . . . ?
C5 C4 C3 K2 53.37(19) . . . 6_557 ?
C5 C4 C3 C2 -0.8(3) . . . . ?
C2 C1 C2 K1 56.5(2) 7_565 . . . ?
C2 C1 C2 K2 -53.2(2) 7_565 . . 6_557 ?
C2 C1 C2 C3 2.2(4) 7_565 . . . ?
C4 C5 C4 K1 -52.9(2) 7_565 . . . ?
C4 C5 C4 K2 51.7(2) 7_565 . . 6_557 ?
C4 C5 C4 C3 -0.6(4) 7_565 . . . ?
C6 Si1 C1 K1 180.0 . . . . ?
C6 Si1 C1 K2 0.000(0) . . . 6_557 ?
C6 Si1 C1 C2 87.99(13) . . . 7_565 ?
C6 Si1 C1 C2 -87.99(13) . . . . ?
C7 Si1 C1 K1 -59.31(8) . . . . ?
C7 Si1 C1 K1 59.31(8) 7_565 . . . ?
C7 Si1 C1 K2 -120.69(8) 7_565 . . 6_557 ?
C7 Si1 C1 K2 120.69(8) . . . 6_557 ?
C7 Si1 C1 C2 -32.70(17) 7_565 . . 7_565 ?
C7 Si1 C1 C2 32.70(17) . . . . ?
C7 Si1 C1 C2 -151.32(14) . . . 7_565 ?
C7 Si1 C1 C2 151.32(14) 7_565 . . . ?
C8 O1 C9 K1 -104.51(12) . . . . ?
C8 O1 C9 C10 174.79(16) . . . . ?
C11 O2 C10 K2 -112.76(14) . . . . ?
C11 O2 C10 C9 167.18(17) . . . . ?


_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_op
_database_code_depnum_ccdc_archive 'CCDC 2262228'
loop_
_audit_author_name
_audit_author_address
'QiWei Chen'
;University
China
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;
_audit_creation_date             2022-11-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H56 K2 O3 Si3'
_chemical_formula_sum            'C29 H56 K2 O3 Si3'
_chemical_formula_weight         615.20
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.6162(3)
_cell_length_b                   20.3535(10)
_cell_length_c                   20.3682(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3572.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0580
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1242 before and 0.0818 after correction.
The Ratio of minimum to maximum transmission is 0.6112.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16193
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.237
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_full    0.874
_reflns_Friedel_fraction_max     0.846
_reflns_number_gt                6369
_reflns_number_total             7593
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 2191 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.63(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         7593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+0.0905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1095
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C28(H28A,H28B), C27(H27A,H27B), C18(H18A,H18B), C23(H23A,
 H23B), C24(H24A,H24B), C22(H22A,H22B), C19(H19A,H19B), C29(H29A,H29B),
 C25(H25A,H25B), C20(H20A,H20B), C21(H21A,H21B)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C17(H17A,H17B,
 H17C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C13(H13A,
 H13B,H13C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.50011(8) 0.00000(4) 0.14614(4) 0.02323(18) Uani 1 1 d . . . . .
K2 K 0.96108(8) 0.00687(4) 0.12706(4) 0.02241(18) Uani 1 1 d . . . . .
Si3 Si 0.23115(12) 0.18647(4) 0.09630(5) 0.0218(2) Uani 1 1 d . . . . .
Si1 Si 0.21600(13) -0.14531(5) 0.02957(6) 0.0272(3) Uani 1 1 d . . . . .
Si2 Si 0.23932(12) -0.08993(5) 0.29003(6) 0.0248(2) Uani 1 1 d . . . . .
O1 O 0.7413(3) 0.06477(11) 0.21242(14) 0.0261(6) Uani 1 1 d . . . . .
O2 O 0.7030(3) 0.03643(13) 0.05367(14) 0.0269(6) Uani 1 1 d . . . . .
C6 C 0.2383(4) 0.09659(15) 0.11407(19) 0.0196(7) Uani 1 1 d . . . . .
C7 C 0.2459(4) 0.05490(16) 0.05803(19) 0.0203(7) Uani 1 1 d . . . . .
O3 O 0.7325(3) -0.10004(12) 0.15411(17) 0.0353(7) Uani 1 1 d . . . . .
C5 C 0.2268(4) 0.08195(16) 0.18194(19) 0.0208(7) Uani 1 1 d . . . . .
C8 C 0.2436(4) -0.01332(16) 0.04553(19) 0.0222(7) Uani 1 1 d . . . . .
C4 C 0.2202(4) 0.02528(16) 0.2215(2) 0.0212(7) Uani 1 1 d . . . . .
C3 C 0.2199(4) -0.04473(17) 0.2110(2) 0.0231(8) Uani 1 1 d . . . . .
C16 C 0.2449(6) 0.20581(18) 0.0066(2) 0.0352(10) Uani 1 1 d . . . . .
H16A H 0.3435 0.1893 -0.0107 0.053 Uiso 1 1 calc R U . . .
H16B H 0.2396 0.2535 0.0003 0.053 Uiso 1 1 calc R U . . .
H16C H 0.1586 0.1848 -0.0167 0.053 Uiso 1 1 calc R U . . .
C15 C 0.0440(5) 0.2228(2) 0.1262(3) 0.0334(10) Uani 1 1 d . . . . .
H15A H -0.0422 0.2054 0.1001 0.050 Uiso 1 1 calc R U . . .
H15B H 0.0477 0.2707 0.1216 0.050 Uiso 1 1 calc R U . . .
H15C H 0.0287 0.2113 0.1724 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2383(5) -0.18168(17) 0.2793(2) 0.0350(10) Uani 1 1 d . . . . .
H14A H 0.1398 -0.1953 0.2595 0.052 Uiso 1 1 calc R U . . .
H14B H 0.2505 -0.2029 0.3221 0.052 Uiso 1 1 calc R U . . .
H14C H 0.3243 -0.1946 0.2505 0.052 Uiso 1 1 calc R U . . .
C2 C 0.2243(4) -0.08330(16) 0.1526(2) 0.0211(7) Uani 1 1 d . . . . .
C17 C 0.3910(5) 0.23394(19) 0.1388(3) 0.0330(11) Uani 1 1 d . . . . .
H17A H 0.3931 0.2223 0.1855 0.050 Uiso 1 1 calc R U . . .
H17B H 0.3716 0.2812 0.1342 0.050 Uiso 1 1 calc R U . . .
H17C H 0.4911 0.2230 0.1187 0.050 Uiso 1 1 calc R U . . .
C9 C 0.0268(5) -0.1441(2) -0.0164(3) 0.0456(13) Uani 1 1 d . . . . .
H9A H -0.0594 -0.1428 0.0149 0.068 Uiso 1 1 calc R U . . .
H9B H 0.0185 -0.1837 -0.0435 0.068 Uiso 1 1 calc R U . . .
H9C H 0.0228 -0.1051 -0.0446 0.068 Uiso 1 1 calc R U . . .
C26 C 0.6902(5) -0.0026(2) -0.0046(2) 0.0336(9) Uani 1 1 d . . . . .
H26A H 0.5815 -0.0042 -0.0203 0.040 Uiso 1 1 calc R U . . .
H26B H 0.7268 -0.0480 0.0034 0.040 Uiso 1 1 calc R U . . .
C12 C 0.0845(5) -0.0688(2) 0.3523(2) 0.0365(10) Uani 1 1 d . . . . .
H12A H 0.0823 -0.0212 0.3591 0.055 Uiso 1 1 calc R U . . .
H12B H 0.1076 -0.0908 0.3939 0.055 Uiso 1 1 calc R U . . .
H12C H -0.0168 -0.0835 0.3361 0.055 Uiso 1 1 calc R U . . .
C1 C 0.2326(4) -0.07225(16) 0.0840(2) 0.0215(8) Uani 1 1 d . . . . .
C28 C 0.7784(7) 0.1045(2) -0.0344(2) 0.0409(11) Uani 1 1 d . . . . .
H28A H 0.8820 0.1250 -0.0296 0.049 Uiso 1 1 calc R U . . .
H28B H 0.7184 0.1292 -0.0677 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3714(5) -0.1483(2) -0.0357(3) 0.0387(11) Uani 1 1 d . . . . .
H11A H 0.3611 -0.1101 -0.0646 0.058 Uiso 1 1 calc R U . . .
H11B H 0.3599 -0.1886 -0.0615 0.058 Uiso 1 1 calc R U . . .
H11C H 0.4739 -0.1478 -0.0148 0.058 Uiso 1 1 calc R U . . .
C27 C 0.7929(6) 0.0319(2) -0.0535(2) 0.0417(11) Uani 1 1 d . . . . .
H27A H 0.7561 0.0245 -0.0990 0.050 Uiso 1 1 calc R U . . .
H27B H 0.9016 0.0167 -0.0498 0.050 Uiso 1 1 calc R U . . .
C18 C 0.6713(5) 0.1292(2) 0.2166(3) 0.0361(10) Uani 1 1 d . . . . .
H18A H 0.5705 0.1300 0.1934 0.043 Uiso 1 1 calc R U . . .
H18B H 0.7402 0.1627 0.1968 0.043 Uiso 1 1 calc R U . . .
C23 C 0.8119(5) -0.2027(2) 0.1967(3) 0.0382(11) Uani 1 1 d . . . . .
H23A H 0.8994 -0.2167 0.1685 0.046 Uiso 1 1 calc R U . . .
H23B H 0.8155 -0.2273 0.2386 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4275(6) -0.0689(2) 0.3316(3) 0.0480(14) Uani 1 1 d . . . . .
H13A H 0.5143 -0.0802 0.3026 0.072 Uiso 1 1 calc R U . . .
H13B H 0.4363 -0.0937 0.3727 0.072 Uiso 1 1 calc R U . . .
H13C H 0.4301 -0.0217 0.3412 0.072 Uiso 1 1 calc R U . . .
C10 C 0.2257(6) -0.22540(18) 0.0760(3) 0.0431(12) Uani 1 1 d . . . . .
H10A H 0.3204 -0.2265 0.1026 0.065 Uiso 1 1 calc R U . . .
H10B H 0.2269 -0.2620 0.0448 0.065 Uiso 1 1 calc R U . . .
H10C H 0.1349 -0.2293 0.1047 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6576(5) -0.2117(2) 0.1623(3) 0.0388(11) Uani 1 1 d . . . . .
H24A H 0.6564 -0.2524 0.1357 0.047 Uiso 1 1 calc R U . . .
H24B H 0.5707 -0.2129 0.1940 0.047 Uiso 1 1 calc R U . . .
C22 C 0.8141(5) -0.1285(2) 0.2085(3) 0.0362(11) Uani 1 1 d . . . . .
H22A H 0.7619 -0.1175 0.2504 0.043 Uiso 1 1 calc R U . . .
H22B H 0.9222 -0.1120 0.2102 0.043 Uiso 1 1 calc R U . . .
C19 C 0.6492(8) 0.1424(3) 0.2874(3) 0.0599(16) Uani 1 1 d . . . . .
H19A H 0.5509 0.1232 0.3036 0.072 Uiso 1 1 calc R U . . .
H19B H 0.6498 0.1902 0.2967 0.072 Uiso 1 1 calc R U . . .
C29 C 0.6943(5) 0.1031(2) 0.0302(2) 0.0362(11) Uani 1 1 d . . . . .
H29A H 0.7440 0.1335 0.0618 0.043 Uiso 1 1 calc R U . . .
H29B H 0.5847 0.1165 0.0243 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6495(5) -0.1512(2) 0.1192(3) 0.0366(10) Uani 1 1 d . . . . .
H25A H 0.6987 -0.1598 0.0761 0.044 Uiso 1 1 calc R U . . .
H25B H 0.5402 -0.1381 0.1118 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7911(8) 0.1081(2) 0.3179(3) 0.0620(17) Uani 1 1 d . . . . .
H20A H 0.8851 0.1359 0.3148 0.074 Uiso 1 1 calc R U . . .
H20B H 0.7723 0.0966 0.3645 0.074 Uiso 1 1 calc R U . . .
C21 C 0.8049(5) 0.0477(2) 0.2758(2) 0.0361(10) Uani 1 1 d . . . . .
H21A H 0.9150 0.0344 0.2715 0.043 Uiso 1 1 calc R U . . .
H21B H 0.7461 0.0108 0.2954 0.043 Uiso 1 1 calc R U . . .
H8 H 0.251(5) -0.0228(15) -0.0042(19) 0.013(9) Uiso 1 1 d . . . . .
H7 H 0.256(5) 0.0753(18) 0.014(2) 0.025(10) Uiso 1 1 d . . . . .
H5 H 0.222(4) 0.1211(17) 0.210(2) 0.018(9) Uiso 1 1 d . . . . .
H4 H 0.214(5) 0.0329(18) 0.274(2) 0.028(11) Uiso 1 1 d . . . . .
H2 H 0.219(5) -0.1284(19) 0.164(2) 0.030(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 K2 3.9932(10) . ?
K1 O1 2.807(3) . ?
K1 O2 2.674(3) . ?
K1 C6 3.063(3) . ?
K1 C7 3.044(4) . ?
K1 O3 2.860(3) . ?
K1 C5 2.976(4) . ?
K1 C8 3.026(4) . ?
K1 C4 2.904(4) . ?
K1 C3 2.899(4) . ?
K1 C2 2.922(3) . ?
K1 C1 3.012(4) . ?
K2 O1 2.828(3) . ?
K2 O2 2.746(3) . ?
K2 C6 3.018(3) 1_655 ?
K2 C7 2.993(4) 1_655 ?
K2 O3 2.986(3) . ?
K2 C5 2.971(4) 1_655 ?
K2 C8 2.975(4) 1_655 ?
K2 C4 2.970(4) 1_655 ?
K2 C3 3.000(4) 1_655 ?
K2 C2 2.963(3) 1_655 ?
K2 C1 2.973(4) 1_655 ?
Si3 C6 1.866(3) . ?
Si3 C16 1.873(4) . ?
Si3 C15 1.876(4) . ?
Si3 C17 1.892(4) . ?
Si1 C9 1.880(5) . ?
Si1 C1 1.861(4) . ?
Si1 C11 1.888(5) . ?
Si1 C10 1.886(5) . ?
Si2 C3 1.862(4) . ?
Si2 C14 1.880(4) . ?
Si2 C12 1.890(5) . ?
Si2 C13 1.879(5) . ?
O1 C18 1.447(5) . ?
O1 C21 1.444(5) . ?
O2 C26 1.433(5) . ?
O2 C29 1.441(5) . ?
C6 K2 3.018(3) 1_455 ?
C6 C7 1.424(5) . ?
C6 C5 1.417(5) . ?
C7 K2 2.993(4) 1_455 ?
C7 C8 1.412(5) . ?
C7 H7 0.98(4) . ?
O3 C22 1.434(5) . ?
O3 C25 1.450(5) . ?
C5 K2 2.971(4) 1_455 ?
C5 C4 1.408(5) . ?
C5 H5 0.98(4) . ?
C8 K2 2.975(4) 1_455 ?
C8 C1 1.436(5) . ?
C8 H8 1.03(4) . ?
C4 K2 2.970(4) 1_455 ?
C4 C3 1.441(5) . ?
C4 H4 1.08(5) . ?
C3 K2 3.000(4) 1_455 ?
C3 C2 1.425(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2 K2 2.963(3) 1_455 ?
C2 C1 1.417(5) . ?
C2 H2 0.95(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.506(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1 K2 2.973(4) 1_455 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.533(6) . ?
C28 C29 1.502(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.479(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(6) . ?
C23 C22 1.530(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.514(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.539(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.504(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 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
O1 K1 K2 45.08(6) . . ?
O1 K1 C6 110.27(8) . . ?
O1 K1 C7 130.08(9) . . ?
O1 K1 O3 77.80(7) . . ?
O1 K1 C5 101.81(9) . . ?
O1 K1 C8 155.30(9) . . ?
O1 K1 C4 106.12(9) . . ?
O1 K1 C3 123.02(10) . . ?
O1 K1 C2 148.52(10) . . ?
O1 K1 C1 176.09(10) . . ?
O2 K1 K2 43.25(6) . . ?
O2 K1 O1 74.01(9) . . ?
O2 K1 C6 98.82(9) . . ?
O2 K1 C7 87.33(9) . . ?
O2 K1 O3 77.28(9) . . ?
O2 K1 C5 122.29(9) . . ?
O2 K1 C8 91.45(10) . . ?
O2 K1 C4 149.95(10) . . ?
O2 K1 C3 162.25(11) . . ?
O2 K1 C2 136.41(10) . . ?
O2 K1 C1 109.85(10) . . ?
C6 K1 K2 133.59(7) . . ?
C7 K1 K2 130.20(7) . . ?
C7 K1 C6 26.96(10) . . ?
O3 K1 K2 48.25(5) . . ?
O3 K1 C6 169.95(10) . . ?
O3 K1 C7 142.98(10) . . ?
O3 K1 C5 159.86(10) . . ?
O3 K1 C8 119.07(9) . . ?
O3 K1 C4 132.64(10) . . ?
O3 K1 C3 109.48(9) . . ?
O3 K1 C2 98.84(9) . . ?
O3 K1 C1 102.24(9) . . ?
C5 K1 K2 142.29(7) . . ?
C5 K1 C6 27.10(10) . . ?
C5 K1 C7 50.91(10) . . ?
C5 K1 C8 68.80(10) . . ?
C5 K1 C1 76.78(10) . . ?
C8 K1 K2 131.58(8) . . ?
C8 K1 C6 51.33(9) . . ?
C8 K1 C7 26.90(9) . . ?
C4 K1 K2 150.59(8) . . ?
C4 K1 C6 52.21(10) . . ?
C4 K1 C7 69.44(11) . . ?
C4 K1 C5 27.67(10) . . ?
C4 K1 C8 76.53(11) . . ?
C4 K1 C2 53.39(10) . . ?
C4 K1 C1 70.92(10) . . ?
C3 K1 K2 152.09(8) . . ?
C3 K1 C6 71.66(10) . . ?
C3 K1 C7 77.57(10) . . ?
C3 K1 C5 53.52(10) . . ?
C3 K1 C8 70.87(11) . . ?
C3 K1 C4 28.75(10) . . ?
C3 K1 C2 28.34(11) . . ?
C3 K1 C1 53.20(11) . . ?
C2 K1 K2 146.47(7) . . ?
C2 K1 C6 77.47(9) . . ?
C2 K1 C7 69.79(10) . . ?
C2 K1 C5 70.77(10) . . ?
C2 K1 C8 52.02(11) . . ?
C2 K1 C1 27.58(11) . . ?
C1 K1 K2 137.49(7) . . ?
C1 K1 C6 70.14(9) . . ?
C1 K1 C7 51.77(9) . . ?
C1 K1 C8 27.51(10) . . ?
O1 K2 K1 44.66(6) . . ?
O1 K2 C6 109.37(9) . 1_655 ?
O1 K2 C7 134.57(9) . 1_655 ?
O1 K2 O3 75.44(8) . . ?
O1 K2 C5 94.04(9) . 1_655 ?
O1 K2 C8 161.54(9) . 1_655 ?
O1 K2 C4 93.03(9) . 1_655 ?
O1 K2 C3 107.06(10) . 1_655 ?
O1 K2 C2 131.49(10) . 1_655 ?
O1 K2 C1 159.09(10) . 1_655 ?
O2 K2 K1 41.86(6) . . ?
O2 K2 O1 72.61(8) . . ?
O2 K2 C6 117.42(9) . 1_655 ?
O2 K2 C7 109.67(9) . 1_655 ?
O2 K2 O3 74.10(8) . . ?
O2 K2 C5 135.73(9) . 1_655 ?
O2 K2 C8 112.89(10) . 1_655 ?
O2 K2 C4 158.97(9) . 1_655 ?
O2 K2 C3 171.46(9) . 1_655 ?
O2 K2 C2 148.32(10) . 1_655 ?
O2 K2 C1 126.55(10) . 1_655 ?
C6 K2 K1 144.76(7) 1_655 . ?
C7 K2 K1 150.79(8) 1_655 . ?
C7 K2 C6 27.40(10) 1_655 1_655 ?
C7 K2 C3 76.85(10) 1_655 1_655 ?
O3 K2 K1 45.62(5) . . ?
O3 K2 C6 168.24(9) . 1_655 ?
O3 K2 C7 149.95(9) . 1_655 ?
O3 K2 C3 97.47(9) . 1_655 ?
C5 K2 K1 138.41(7) 1_655 . ?
C5 K2 C6 27.37(10) 1_655 1_655 ?
C5 K2 C7 51.44(10) 1_655 1_655 ?
C5 K2 O3 144.46(10) 1_655 . ?
C5 K2 C8 69.54(10) 1_655 1_655 ?
C5 K2 C3 52.61(10) 1_655 1_655 ?
C5 K2 C1 77.46(10) 1_655 1_655 ?
C8 K2 K1 149.68(8) 1_655 . ?
C8 K2 C6 52.21(9) 1_655 1_655 ?
C8 K2 C7 27.37(9) 1_655 1_655 ?
C8 K2 O3 122.82(9) 1_655 . ?
C8 K2 C3 70.21(11) 1_655 1_655 ?
C4 K2 K1 133.56(8) 1_655 . ?
C4 K2 C6 52.09(10) 1_655 1_655 ?
C4 K2 C7 69.30(11) 1_655 1_655 ?
C4 K2 O3 117.92(9) 1_655 . ?
C4 K2 C5 27.41(10) 1_655 1_655 ?
C4 K2 C8 76.33(11) 1_655 1_655 ?
C4 K2 C3 27.93(10) 1_655 1_655 ?
C4 K2 C1 70.58(10) 1_655 1_655 ?
C3 K2 K1 132.20(8) 1_655 . ?
C3 K2 C6 70.94(10) 1_655 1_655 ?
C2 K2 K1 136.25(7) 1_655 . ?
C2 K2 C6 77.56(9) 1_655 1_655 ?
C2 K2 C7 69.96(10) 1_655 1_655 ?
C2 K2 O3 91.20(9) 1_655 . ?
C2 K2 C5 70.29(10) 1_655 1_655 ?
C2 K2 C8 52.15(11) 1_655 1_655 ?
C2 K2 C4 52.35(10) 1_655 1_655 ?
C2 K2 C3 27.64(11) 1_655 1_655 ?
C2 K2 C1 27.62(11) 1_655 1_655 ?
C1 K2 K1 142.43(7) 1_655 . ?
C1 K2 C6 71.28(9) 1_655 1_655 ?
C1 K2 C7 52.62(10) 1_655 1_655 ?
C1 K2 O3 100.30(9) 1_655 . ?
C1 K2 C8 27.94(10) 1_655 1_655 ?
C1 K2 C3 52.64(11) 1_655 1_655 ?
C6 Si3 C16 113.16(18) . . ?
C6 Si3 C15 110.60(18) . . ?
C6 Si3 C17 112.83(18) . . ?
C16 Si3 C15 106.7(2) . . ?
C16 Si3 C17 107.0(2) . . ?
C15 Si3 C17 106.0(2) . . ?
C9 Si1 C11 105.3(2) . . ?
C9 Si1 C10 107.4(2) . . ?
C1 Si1 C9 110.69(18) . . ?
C1 Si1 C11 113.01(18) . . ?
C1 Si1 C10 112.9(2) . . ?
C10 Si1 C11 107.1(2) . . ?
C3 Si2 C14 112.92(19) . . ?
C3 Si2 C12 113.85(18) . . ?
C3 Si2 C13 110.7(2) . . ?
C14 Si2 C12 107.5(2) . . ?
C13 Si2 C14 106.4(2) . . ?
C13 Si2 C12 104.8(2) . . ?
K1 O1 K2 90.25(8) . . ?
C18 O1 K1 98.4(2) . . ?
C18 O1 K2 133.9(3) . . ?
C21 O1 K1 126.7(2) . . ?
C21 O1 K2 101.3(2) . . ?
C21 O1 C18 108.9(3) . . ?
K1 O2 K2 94.88(9) . . ?
C26 O2 K1 112.3(2) . . ?
C26 O2 K2 113.1(2) . . ?
C26 O2 C29 104.1(3) . . ?
C29 O2 K1 117.5(2) . . ?
C29 O2 K2 115.4(2) . . ?
K2 C6 K1 100.12(9) 1_455 . ?
Si3 C6 K1 134.02(16) . . ?
Si3 C6 K2 125.75(16) . 1_455 ?
C7 C6 K1 75.8(2) . . ?
C7 C6 K2 75.3(2) . 1_455 ?
C7 C6 Si3 115.5(3) . . ?
C5 C6 K1 73.0(2) . . ?
C5 C6 K2 74.5(2) . 1_455 ?
C5 C6 Si3 113.1(3) . . ?
C5 C6 C7 131.3(3) . . ?
K1 C7 H7 128(3) . . ?
K2 C7 K1 101.13(11) 1_455 . ?
K2 C7 H7 129(3) 1_455 . ?
C6 C7 K1 77.3(2) . . ?
C6 C7 K2 77.3(2) . 1_455 ?
C6 C7 H7 118(2) . . ?
C8 C7 K1 75.8(2) . . ?
C8 C7 K2 75.6(2) . 1_455 ?
C8 C7 C6 136.9(4) . . ?
C8 C7 H7 105(2) . . ?
K1 O3 K2 86.13(7) . . ?
C22 O3 K1 132.4(3) . . ?
C22 O3 K2 96.5(2) . . ?
C22 O3 C25 109.3(3) . . ?
C25 O3 K1 97.9(2) . . ?
C25 O3 K2 139.3(3) . . ?
K1 C5 H5 129(2) . . ?
K2 C5 K1 103.25(10) 1_455 . ?
K2 C5 H5 127(2) 1_455 . ?
C6 C5 K1 79.9(2) . . ?
C6 C5 K2 78.2(2) . 1_455 ?
C6 C5 H5 114(2) . . ?
C4 C5 K1 73.3(2) . . ?
C4 C5 K2 76.2(2) . 1_455 ?
C4 C5 C6 137.1(3) . . ?
C4 C5 H5 109(2) . . ?
K1 C8 H8 129(2) . . ?
K2 C8 K1 101.96(12) 1_455 . ?
K2 C8 H8 129(2) 1_455 . ?
C7 C8 K1 77.3(2) . . ?
C7 C8 K2 77.0(2) . 1_455 ?
C7 C8 C1 136.4(4) . . ?
C7 C8 H8 111.1(18) . . ?
C1 C8 K1 75.7(2) . . ?
C1 C8 K2 75.9(2) . 1_455 ?
C1 C8 H8 112.5(18) . . ?
K1 C4 K2 105.07(12) . 1_455 ?
K1 C4 H4 126(2) . . ?
K2 C4 H4 129(2) 1_455 . ?
C5 C4 K1 79.0(2) . . ?
C5 C4 K2 76.3(2) . 1_455 ?
C5 C4 C3 136.5(4) . . ?
C5 C4 H4 117(2) . . ?
C3 C4 K1 75.4(2) . . ?
C3 C4 K2 77.2(2) . 1_455 ?
C3 C4 H4 107(2) . . ?
K1 C3 K2 104.44(12) . 1_455 ?
Si2 C3 K1 118.34(16) . . ?
Si2 C3 K2 137.09(17) . 1_455 ?
C4 C3 K1 75.8(2) . . ?
C4 C3 K2 74.9(2) . 1_455 ?
C4 C3 Si2 111.1(3) . . ?
C2 C3 K1 76.8(2) . . ?
C2 C3 K2 74.7(2) . 1_455 ?
C2 C3 Si2 116.5(3) . . ?
C2 C3 C4 131.9(4) . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
K1 C2 K2 104.78(10) . 1_455 ?
K1 C2 H2 128(3) . . ?
K2 C2 H2 127(3) 1_455 . ?
C3 C2 K1 74.9(2) . . ?
C3 C2 K2 77.6(2) . 1_455 ?
C3 C2 H2 109(3) . . ?
C1 C2 K1 79.7(2) . . ?
C1 C2 K2 76.5(2) . 1_455 ?
C1 C2 C3 137.4(3) . . ?
C1 C2 H2 114(3) . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C26 H26A 110.9 . . ?
O2 C26 H26B 110.9 . . ?
O2 C26 C27 104.1(3) . . ?
H26A C26 H26B 109.0 . . ?
C27 C26 H26A 110.9 . . ?
C27 C26 H26B 110.9 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
K2 C1 K1 102.35(10) 1_455 . ?
Si1 C1 K1 134.38(17) . . ?
Si1 C1 K2 123.23(16) . 1_455 ?
C8 C1 K1 76.8(2) . . ?
C8 C1 K2 76.1(2) . 1_455 ?
C8 C1 Si1 110.3(3) . . ?
C2 C1 K1 72.7(2) . . ?
C2 C1 K2 75.8(2) . 1_455 ?
C2 C1 Si1 117.2(3) . . ?
C2 C1 C8 132.4(3) . . ?
H28A C28 H28B 109.0 . . ?
C27 C28 H28A 110.9 . . ?
C27 C28 H28B 110.9 . . ?
C29 C28 H28A 110.9 . . ?
C29 C28 H28B 110.9 . . ?
C29 C28 C27 104.1(3) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C26 C27 C28 103.6(4) . . ?
C26 C27 H27A 111.0 . . ?
C26 C27 H27B 111.0 . . ?
C28 C27 H27A 111.0 . . ?
C28 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
O1 C18 H18A 110.5 . . ?
O1 C18 H18B 110.5 . . ?
O1 C18 C19 106.0(4) . . ?
H18A C18 H18B 108.7 . . ?
C19 C18 H18A 110.5 . . ?
C19 C18 H18B 110.5 . . ?
H23A C23 H23B 109.3 . . ?
C24 C23 H23A 111.4 . . ?
C24 C23 H23B 111.4 . . ?
C24 C23 C22 101.7(3) . . ?
C22 C23 H23A 111.4 . . ?
C22 C23 H23B 111.4 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C25 C24 C23 102.2(4) . . ?
C25 C24 H24A 111.3 . . ?
C25 C24 H24B 111.3 . . ?
O3 C22 C23 105.8(4) . . ?
O3 C22 H22A 110.6 . . ?
O3 C22 H22B 110.6 . . ?
C23 C22 H22A 110.6 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
C18 C19 H19A 111.4 . . ?
C18 C19 H19B 111.4 . . ?
C18 C19 C20 102.1(4) . . ?
H19A C19 H19B 109.2 . . ?
C20 C19 H19A 111.4 . . ?
C20 C19 H19B 111.4 . . ?
O2 C29 C28 106.5(3) . . ?
O2 C29 H29A 110.4 . . ?
O2 C29 H29B 110.4 . . ?
C28 C29 H29A 110.4 . . ?
C28 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
O3 C25 C24 106.1(4) . . ?
O3 C25 H25A 110.5 . . ?
O3 C25 H25B 110.5 . . ?
C24 C25 H25A 110.5 . . ?
C24 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C19 C20 H20A 111.4 . . ?
C19 C20 H20B 111.4 . . ?
H20A C20 H20B 109.3 . . ?
C21 C20 C19 101.7(4) . . ?
C21 C20 H20A 111.4 . . ?
C21 C20 H20B 111.4 . . ?
O1 C21 C20 106.4(4) . . ?
O1 C21 H21A 110.4 . . ?
O1 C21 H21B 110.4 . . ?
C20 C21 H21A 110.4 . . ?
C20 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O1 C18 C19 116.1(4) . . . . ?
K1 O1 C21 C20 -124.0(4) . . . . ?
K1 O2 C26 C27 171.1(3) . . . . ?
K1 O2 C29 C28 -161.4(3) . . . . ?
K1 C6 C7 K2 104.71(8) . . . 1_455 ?
K1 C6 C7 C8 52.5(5) . . . . ?
K1 C6 C5 K2 -105.99(8) . . . 1_455 ?
K1 C6 C5 C4 -51.6(5) . . . . ?
K1 C7 C8 K2 105.68(9) . . . 1_455 ?
K1 C7 C8 C1 52.8(4) . . . . ?
K1 O3 C22 C23 135.0(3) . . . . ?
K1 O3 C25 C24 -129.6(3) . . . . ?
K1 C5 C4 K2 -108.64(9) . . . 1_455 ?
K1 C5 C4 C3 -54.7(5) . . . . ?
K1 C8 C1 K2 106.52(9) . . . 1_455 ?
K1 C8 C1 Si1 -132.8(2) . . . . ?
K1 C8 C1 C2 51.1(4) . . . . ?
K1 C4 C3 K2 -109.55(9) . . . 1_455 ?
K1 C4 C3 Si2 115.3(2) . . . . ?
K1 C4 C3 C2 -57.1(4) . . . . ?
K1 C3 C2 K2 -109.26(8) . . . 1_455 ?
K1 C3 C2 C1 -55.5(5) . . . . ?
K1 C2 C1 K2 -108.05(8) . . . 1_455 ?
K1 C2 C1 Si1 131.6(2) . . . . ?
K1 C2 C1 C8 -52.5(4) . . . . ?
K2 O1 C18 C19 -145.4(4) . . . . ?
K2 O1 C21 C20 137.1(4) . . . . ?
K2 O2 C26 C27 -83.0(4) . . . . ?
K2 O2 C29 C28 87.9(4) . . . . ?
K2 C6 C7 K1 -104.71(8) 1_455 . . . ?
K2 C6 C7 C8 -52.2(5) 1_455 . . . ?
K2 C6 C5 K1 105.99(8) 1_455 . . . ?
K2 C6 C5 C4 54.4(5) 1_455 . . . ?
K2 C7 C8 K1 -105.68(9) 1_455 . . . ?
K2 C7 C8 C1 -52.8(4) 1_455 . . . ?
K2 O3 C22 C23 -134.3(3) . . . . ?
K2 O3 C25 C24 137.1(3) . . . . ?
K2 C5 C4 K1 108.64(9) 1_455 . . . ?
K2 C5 C4 C3 54.0(5) 1_455 . . . ?
K2 C8 C1 K1 -106.52(9) 1_455 . . . ?
K2 C8 C1 Si1 120.7(2) 1_455 . . . ?
K2 C8 C1 C2 -55.5(4) 1_455 . . . ?
K2 C4 C3 K1 109.55(9) 1_455 . . . ?
K2 C4 C3 Si2 -135.2(2) 1_455 . . . ?
K2 C4 C3 C2 52.5(4) 1_455 . . . ?
K2 C3 C2 K1 109.26(8) 1_455 . . . ?
K2 C3 C2 C1 53.8(5) 1_455 . . . ?
K2 C2 C1 K1 108.05(8) 1_455 . . . ?
K2 C2 C1 Si1 -120.4(2) 1_455 . . . ?
K2 C2 C1 C8 55.6(4) 1_455 . . . ?
Si3 C6 C7 K1 132.3(2) . . . . ?
Si3 C6 C7 K2 -123.0(2) . . . 1_455 ?
Si3 C6 C7 C8 -175.2(4) . . . . ?
Si3 C6 C5 K1 -131.3(2) . . . . ?
Si3 C6 C5 K2 122.7(2) . . . 1_455 ?
Si3 C6 C5 C4 177.1(4) . . . . ?
Si2 C3 C2 K1 -115.3(2) . . . . ?
Si2 C3 C2 K2 135.4(2) . . . 1_455 ?
Si2 C3 C2 C1 -170.8(4) . . . . ?
O1 C18 C19 C20 34.3(5) . . . . ?
O2 C26 C27 C28 -32.4(5) . . . . ?
C6 C7 C8 K1 -53.0(5) . . . . ?
C6 C7 C8 K2 52.7(5) . . . 1_455 ?
C6 C7 C8 C1 -0.1(8) . . . . ?
C6 C5 C4 K1 53.7(5) . . . . ?
C6 C5 C4 K2 -55.0(5) . . . 1_455 ?
C6 C5 C4 C3 -1.0(9) . . . . ?
C7 C6 C5 K1 52.4(4) . . . . ?
C7 C6 C5 K2 -53.5(4) . . . 1_455 ?
C7 C6 C5 C4 0.8(8) . . . . ?
C7 C8 C1 K1 -53.3(4) . . . . ?
C7 C8 C1 K2 53.2(4) . . . 1_455 ?
C7 C8 C1 Si1 173.9(4) . . . . ?
C7 C8 C1 C2 -2.3(8) . . . . ?
C5 C6 C7 K1 -51.5(4) . . . . ?
C5 C6 C7 K2 53.2(4) . . . 1_455 ?
C5 C6 C7 C8 1.1(8) . . . . ?
C5 C4 C3 K1 55.9(5) . . . . ?
C5 C4 C3 K2 -53.7(5) . . . 1_455 ?
C5 C4 C3 Si2 171.2(4) . . . . ?
C5 C4 C3 C2 -1.2(8) . . . . ?
C4 C3 C2 K1 56.7(4) . . . . ?
C4 C3 C2 K2 -52.5(4) . . . 1_455 ?
C4 C3 C2 C1 1.2(8) . . . . ?
C3 C2 C1 K1 54.0(5) . . . . ?
C3 C2 C1 K2 -54.1(5) . . . 1_455 ?
C3 C2 C1 Si1 -174.5(4) . . . . ?
C3 C2 C1 C8 1.5(8) . . . . ?
C16 Si3 C6 K1 92.0(3) . . . . ?
C16 Si3 C6 K2 -92.5(3) . . . 1_455 ?
C16 Si3 C6 C7 -2.7(3) . . . . ?
C16 Si3 C6 C5 -179.6(3) . . . . ?
C15 Si3 C6 K1 -148.3(2) . . . . ?
C15 Si3 C6 K2 27.2(3) . . . 1_455 ?
C15 Si3 C6 C7 117.0(3) . . . . ?
C15 Si3 C6 C5 -59.9(3) . . . . ?
C14 Si2 C3 K1 -95.5(2) . . . . ?
C14 Si2 C3 K2 89.3(3) . . . 1_455 ?
C14 Si2 C3 C4 179.6(3) . . . . ?
C14 Si2 C3 C2 -6.7(3) . . . . ?
C17 Si3 C6 K1 -29.7(3) . . . . ?
C17 Si3 C6 K2 145.8(2) . . . 1_455 ?
C17 Si3 C6 C7 -124.4(3) . . . . ?
C17 Si3 C6 C5 58.7(3) . . . . ?
C9 Si1 C1 K1 -157.8(3) . . . . ?
C9 Si1 C1 K2 19.8(3) . . . 1_455 ?
C9 Si1 C1 C8 -66.6(3) . . . . ?
C9 Si1 C1 C2 110.2(3) . . . . ?
C26 O2 C29 C28 -36.6(4) . . . . ?
C12 Si2 C3 K1 141.5(2) . . . . ?
C12 Si2 C3 K2 -33.6(3) . . . 1_455 ?
C12 Si2 C3 C4 56.7(3) . . . . ?
C12 Si2 C3 C2 -129.7(3) . . . . ?
C11 Si1 C1 K1 -39.9(3) . . . . ?
C11 Si1 C1 K2 137.7(2) . . . 1_455 ?
C11 Si1 C1 C8 51.3(3) . . . . ?
C11 Si1 C1 C2 -131.9(3) . . . . ?
C27 C28 C29 O2 15.5(5) . . . . ?
C18 O1 C21 C20 -7.5(5) . . . . ?
C18 C19 C20 C21 -37.7(5) . . . . ?
C23 C24 C25 O3 -30.9(5) . . . . ?
C13 Si2 C3 K1 23.8(3) . . . . ?
C13 Si2 C3 K2 -151.4(3) . . . 1_455 ?
C13 Si2 C3 C4 -61.1(3) . . . . ?
C13 Si2 C3 C2 112.5(3) . . . . ?
C10 Si1 C1 K1 81.8(3) . . . . ?
C10 Si1 C1 K2 -100.6(2) . . . 1_455 ?
C10 Si1 C1 C8 173.0(3) . . . . ?
C10 Si1 C1 C2 -10.2(4) . . . . ?
C24 C23 C22 O3 -32.5(4) . . . . ?
C22 O3 C25 C24 10.9(5) . . . . ?
C22 C23 C24 C25 37.9(5) . . . . ?
C19 C20 C21 O1 28.0(5) . . . . ?
C29 O2 C26 C27 43.0(4) . . . . ?
C29 C28 C27 C26 10.1(5) . . . . ?
C25 O3 C22 C23 13.7(4) . . . . ?
C21 O1 C18 C19 -17.4(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_cqw20221025_k2tms2_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2262227'
loop_
_audit_author_name
_audit_author_address
'QiWei Chen'
;University
China
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;
_audit_creation_date             2022-12-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H44 K2 O4 Si2'
_chemical_formula_sum            'C22 H44 K2 O4 Si2'
_chemical_formula_weight         506.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.3885(10)
_cell_length_b                   16.5709(9)
_cell_length_c                   18.6126(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2895.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      27.467
_cell_measurement_theta_min      2.728
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0919 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.6617.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24573
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.458
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2796
_reflns_number_total             3433
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.026
_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)+(0.0289P)²+1.0625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H9A(0.5) H9B(0.5) H9C(0.5) H11A(0.5) H11B(0.5) H11C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B)
3.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C16(H16A,H16B,
 H16C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.54506(3) 0.39022(2) 0.50681(2) 0.01873(9) Uani 1 1 d . . . . .
Si1 Si 0.83159(6) 0.2500 0.36870(3) 0.01703(12) Uani 1 2 d S T P . .
Si2 Si 0.81054(6) 0.2500 0.65298(3) 0.01789(12) Uani 1 2 d S T P . .
O1 O 0.70494(11) 0.50747(6) 0.44018(6) 0.0270(2) Uani 1 1 d . . . . .
O2 O 0.43664(12) 0.48933(6) 0.37733(6) 0.0294(2) Uani 1 1 d . . . . .
C4 C 0.5353(2) 0.2500 0.60517(10) 0.0173(4) Uani 1 2 d S T P . .
C8 C 0.5414(2) 0.2500 0.40630(10) 0.0168(4) Uani 1 2 d S T P . .
C7 C 0.4021(2) 0.2500 0.43476(11) 0.0182(4) Uani 1 2 d S T P . .
C1 C 0.6834(2) 0.2500 0.43525(10) 0.0165(4) Uani 1 2 d S T P . .
C3 C 0.6786(2) 0.2500 0.57841(10) 0.0164(4) Uani 1 2 d S T P . .
C5 C 0.3974(2) 0.2500 0.57498(11) 0.0185(4) Uani 1 2 d S T P . .
C6 C 0.3419(2) 0.2500 0.50442(11) 0.0181(4) Uani 1 2 d S T P . .
C2 C 0.7360(2) 0.2500 0.50733(10) 0.0159(4) Uani 1 2 d S T P . .
C14 C 0.67736(18) 0.53434(9) 0.36858(9) 0.0308(4) Uani 1 1 d . . . . .
H14A H 0.7655 0.5312 0.3395 0.037 Uiso 1 1 calc R U . . .
H14B H 0.6447 0.5912 0.3692 0.037 Uiso 1 1 calc R U . . .
C15 C 0.56491(19) 0.48162(10) 0.33667(8) 0.0335(4) Uani 1 1 d . . . . .
H15A H 0.5473 0.4976 0.2862 0.040 Uiso 1 1 calc R U . . .
H15B H 0.5971 0.4247 0.3371 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7674(2) 0.2500 0.27300(11) 0.0276(5) Uani 1 2 d S T P . .
H9A H 0.8493 0.2467 0.2405 0.041 Uiso 0.5 1 calc R U P A -1
H9B H 0.7145 0.2999 0.2635 0.041 Uiso 0.5 1 calc R U P A -1
H9C H 0.7049 0.2035 0.2651 0.041 Uiso 0.5 1 calc R U P A -1
C10 C 0.95094(17) 0.34081(9) 0.37884(9) 0.0305(4) Uani 1 1 d . . . . .
H10A H 0.8953 0.3901 0.3711 0.046 Uiso 1 1 calc R U . . .
H10B H 1.0280 0.3380 0.3434 0.046 Uiso 1 1 calc R U . . .
H10C H 0.9916 0.3415 0.4273 0.046 Uiso 1 1 calc R U . . .
C11 C 1.0003(3) 0.2500 0.62169(14) 0.0412(6) Uani 1 2 d S T P . .
H11A H 1.0639 0.2468 0.6633 0.062 Uiso 0.5 1 calc R U P B -1
H11B H 1.0196 0.2998 0.5950 0.062 Uiso 0.5 1 calc R U P B -1
H11C H 1.0166 0.2034 0.5903 0.062 Uiso 0.5 1 calc R U P B -1
C16 C 0.3237(2) 0.44517(11) 0.34404(10) 0.0427(5) Uani 1 1 d . . . . .
H16A H 0.3480 0.3877 0.3431 0.064 Uiso 1 1 calc R U . . .
H16B H 0.3102 0.4646 0.2948 0.064 Uiso 1 1 calc R U . . .
H16C H 0.2356 0.4530 0.3714 0.064 Uiso 1 1 calc R U . . .
C13 C 0.82923(18) 0.54501(11) 0.46963(11) 0.0398(4) Uani 1 1 d . . . . .
H13A H 0.8109 0.6026 0.4769 0.060 Uiso 1 1 calc R U . . .
H13B H 0.9092 0.5382 0.4364 0.060 Uiso 1 1 calc R U . . .
H13C H 0.8526 0.5198 0.5158 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7903(2) 0.34072(10) 0.71241(10) 0.0398(4) Uani 1 1 d . . . . .
H12A H 0.8122 0.3896 0.6849 0.060 Uiso 1 1 calc R U . . .
H12B H 0.8559 0.3364 0.7532 0.060 Uiso 1 1 calc R U . . .
H12C H 0.6922 0.3436 0.7302 0.060 Uiso 1 1 calc R U . . .
H8 H 0.539(2) 0.2500 0.3539(14) 0.028(6) Uiso 1 2 d S . P . .
H2 H 0.835(2) 0.2500 0.5090(11) 0.013(5) Uiso 1 2 d S . P . .
H7 H 0.329(2) 0.2500 0.3969(13) 0.024(6) Uiso 1 2 d S . P . .
H6 H 0.241(3) 0.2500 0.5037(11) 0.019(6) Uiso 1 2 d S . P . .
H4 H 0.531(2) 0.2500 0.6559(13) 0.019(6) Uiso 1 2 d S . P . .
H5 H 0.324(2) 0.2500 0.6104(13) 0.024(6) Uiso 1 2 d S . P . .


_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
K1 O1 2.7508(10) . ?
K1 O1 3.0588(11) 5_666 ?
K1 O2 2.9433(11) 5_666 ?
K1 O2 3.0889(11) . ?
K1 C4 2.9596(12) . ?
K1 C8 2.9833(12) . ?
K1 C7 2.9998(13) . ?
K1 C1 2.9767(12) . ?
K1 C3 2.9574(12) . ?
K1 C5 2.9884(13) . ?
K1 C6 3.0064(13) . ?
K1 C2 2.9346(12) . ?
Si1 C1 1.8626(19) . ?
Si1 C9 1.880(2) . ?
Si1 C10 1.8857(15) . ?
Si1 C10 1.8858(15) 7_565 ?
Si2 C3 1.861(2) . ?
Si2 C11 1.874(3) . ?
Si2 C12 1.8761(16) . ?
Si2 C12 1.8762(16) 7_565 ?
O1 K1 3.0588(11) 5_666 ?
O1 C14 1.4286(19) . ?
O1 C13 1.431(2) . ?
O2 K1 2.9432(11) 5_666 ?
O2 C15 1.428(2) . ?
O2 C16 1.4294(19) . ?
C4 K1 2.9595(12) 7_565 ?
C4 C3 1.434(3) . ?
C4 C5 1.412(3) . ?
C4 H4 0.94(2) . ?
C8 K1 2.9833(12) 7_565 ?
C8 C7 1.411(3) . ?
C8 C1 1.438(3) . ?
C8 H8 0.98(3) . ?
C7 K1 2.9998(13) 7_565 ?
C7 C6 1.414(3) . ?
C7 H7 0.98(2) . ?
C1 K1 2.9767(12) 7_565 ?
C1 C2 1.429(3) . ?
C3 K1 2.9574(12) 7_565 ?
C3 C2 1.428(3) . ?
C5 K1 2.9884(12) 7_565 ?
C5 C6 1.413(3) . ?
C5 H5 0.95(2) . ?
C6 K1 3.0064(13) 7_565 ?
C6 H6 0.94(3) . ?
C2 K1 2.9346(12) 7_565 ?
C2 H2 0.93(2) . ?
C14 K1 3.3618(16) 5_666 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.494(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 O1 99.94(3) . 5_666 ?
O1 K1 O2 56.80(3) . . ?
O1 K1 O2 72.79(3) 5_666 . ?
O1 K1 O2 79.60(3) . 5_666 ?
O1 K1 C4 148.25(5) . . ?
O1 K1 C8 105.89(4) . . ?
O1 K1 C7 126.14(5) . . ?
O1 K1 C1 96.40(4) . . ?
O1 K1 C3 121.79(4) . . ?
O1 K1 C5 173.61(4) . . ?
O1 K1 C6 152.30(5) . . ?
O1 K1 C2 103.15(4) . . ?
O2 K1 O1 55.43(3) 5_666 5_666 ?
O2 K1 O2 103.31(3) 5_666 . ?
O2 K1 C4 94.64(4) 5_666 . ?
O2 K1 C8 171.21(4) 5_666 . ?
O2 K1 C7 151.51(5) 5_666 . ?
O2 K1 C1 146.27(4) 5_666 . ?
O2 K1 C3 100.25(4) 5_666 . ?
O2 K1 C5 104.08(4) 5_666 . ?
O2 K1 C6 124.89(4) 5_666 . ?
C4 K1 O1 102.23(4) . 5_666 ?
C4 K1 O2 152.86(4) . . ?
C4 K1 C8 77.06(4) . . ?
C4 K1 C7 69.79(5) . . ?
C4 K1 C1 71.18(4) . . ?
C4 K1 C5 27.46(5) . . ?
C4 K1 C6 51.89(5) . . ?
C8 K1 O1 128.69(4) . 5_666 ?
C8 K1 O2 85.47(4) . . ?
C8 K1 C7 27.28(5) . . ?
C8 K1 C5 69.84(5) . . ?
C8 K1 C6 51.79(5) . . ?
C7 K1 O1 103.31(4) . 5_666 ?
C7 K1 O2 85.16(4) . . ?
C7 K1 C6 27.24(5) . . ?
C1 K1 O1 155.76(4) . 5_666 ?
C1 K1 O2 102.11(4) . . ?
C1 K1 C8 27.93(5) . . ?
C1 K1 C7 52.45(5) . . ?
C1 K1 C5 77.62(4) . . ?
C1 K1 C6 70.55(4) . . ?
C3 K1 O1 127.98(4) . 5_666 ?
C3 K1 O2 155.37(4) . . ?
C3 K1 C4 28.06(5) . . ?
C3 K1 C8 71.07(4) . . ?
C3 K1 C7 77.44(4) . . ?
C3 K1 C1 53.37(5) . . ?
C3 K1 C5 52.73(5) . . ?
C3 K1 C6 70.63(4) . . ?
C5 K1 O1 86.45(4) . 5_666 ?
C5 K1 O2 126.28(5) . . ?
C5 K1 C7 51.68(5) . . ?
C5 K1 C6 27.26(5) . . ?
C6 K1 O1 86.93(4) . 5_666 ?
C6 K1 O2 100.97(4) . . ?
C2 K1 O1 155.02(4) . 5_666 ?
C2 K1 O2 119.92(4) . 5_666 ?
C2 K1 O2 128.67(4) . . ?
C2 K1 C4 52.79(5) . . ?
C2 K1 C8 52.59(5) . . ?
C2 K1 C7 70.21(5) . . ?
C2 K1 C1 27.98(5) . . ?
C2 K1 C3 28.06(5) . . ?
C2 K1 C5 70.51(5) . . ?
C2 K1 C6 77.03(4) . . ?
C1 Si1 C9 112.99(9) . . ?
C1 Si1 C10 112.16(6) . 7_565 ?
C1 Si1 C10 112.16(6) . . ?
C9 Si1 C10 106.58(7) . 7_565 ?
C9 Si1 C10 106.58(7) . . ?
C10 Si1 C10 105.88(11) . 7_565 ?
C3 Si2 C11 113.65(10) . . ?
C3 Si2 C12 111.86(6) . . ?
C3 Si2 C12 111.86(6) . 7_565 ?
C11 Si2 C12 106.23(8) . 7_565 ?
C11 Si2 C12 106.24(8) . . ?
C12 Si2 C12 106.51(13) . 7_565 ?
K1 O1 K1 80.06(3) . 5_666 ?
C14 O1 K1 89.37(8) . 5_666 ?
C14 O1 K1 122.81(9) . . ?
C14 O1 C13 111.68(13) . . ?
C13 O1 K1 105.14(9) . 5_666 ?
C13 O1 K1 125.39(10) . . ?
K1 O2 K1 76.69(3) 5_666 . ?
C15 O2 K1 95.05(8) . . ?
C15 O2 K1 113.56(9) . 5_666 ?
C15 O2 C16 110.47(13) . . ?
C16 O2 K1 108.08(9) . . ?
C16 O2 K1 135.08(11) . 5_666 ?
K1 C4 K1 103.46(6) 7_565 . ?
K1 C4 H4 128.27(3) . . ?
K1 C4 H4 128.27(3) 7_565 . ?
C3 C4 K1 75.89(7) . . ?
C3 C4 K1 75.89(7) . 7_565 ?
C3 C4 H4 113.0(13) . . ?
C5 C4 K1 77.41(7) . 7_565 ?
C5 C4 K1 77.41(7) . . ?
C5 C4 C3 136.21(18) . . ?
C5 C4 H4 110.8(13) . . ?
K1 C8 K1 102.31(6) . 7_565 ?
K1 C8 H8 128.84(3) 7_565 . ?
K1 C8 H8 128.84(3) . . ?
C7 C8 K1 77.01(7) . . ?
C7 C8 K1 77.01(7) . 7_565 ?
C7 C8 C1 135.94(18) . . ?
C7 C8 H8 110.5(14) . . ?
C1 C8 K1 75.78(7) . . ?
C1 C8 K1 75.78(7) . 7_565 ?
C1 C8 H8 113.5(14) . . ?
K1 C7 K1 101.53(6) . 7_565 ?
K1 C7 H7 129.23(4) . . ?
K1 C7 H7 129.23(4) 7_565 . ?
C8 C7 K1 75.71(7) . 7_565 ?
C8 C7 K1 75.71(7) . . ?
C8 C7 C6 135.60(18) . . ?
C8 C7 H7 112.2(13) . . ?
C6 C7 K1 76.64(7) . . ?
C6 C7 K1 76.64(7) . 7_565 ?
C6 C7 H7 112.2(13) . . ?
K1 C1 K1 102.63(6) . 7_565 ?
Si1 C1 K1 128.57(3) . . ?
Si1 C1 K1 128.57(3) . 7_565 ?
C8 C1 K1 76.29(7) . 7_565 ?
C8 C1 K1 76.29(7) . . ?
C8 C1 Si1 116.31(14) . . ?
C2 C1 K1 74.37(7) . . ?
C2 C1 K1 74.37(7) . 7_565 ?
C2 C1 Si1 111.50(14) . . ?
C2 C1 C8 132.19(17) . . ?
K1 C3 K1 103.57(6) 7_565 . ?
Si2 C3 K1 128.20(3) . 7_565 ?
Si2 C3 K1 128.20(3) . . ?
C4 C3 K1 76.06(7) . 7_565 ?
C4 C3 K1 76.06(7) . . ?
C4 C3 Si2 111.43(14) . . ?
C2 C3 K1 75.09(7) . . ?
C2 C3 K1 75.09(7) . 7_565 ?
C2 C3 Si2 116.08(14) . . ?
C2 C3 C4 132.49(17) . . ?
K1 C5 K1 102.07(6) 7_565 . ?
K1 C5 H5 128.95(4) . . ?
K1 C5 H5 128.95(4) 7_565 . ?
C4 C5 K1 75.13(7) . 7_565 ?
C4 C5 K1 75.13(7) . . ?
C4 C5 C6 135.09(18) . . ?
C4 C5 H5 112.8(14) . . ?
C6 C5 K1 77.08(7) . . ?
C6 C5 K1 77.08(7) . 7_565 ?
C6 C5 H5 112.1(14) . . ?
K1 C6 K1 101.23(6) . 7_565 ?
K1 C6 H6 129.38(3) . . ?
K1 C6 H6 129.38(3) 7_565 . ?
C7 C6 K1 76.12(7) . . ?
C7 C6 K1 76.12(7) . 7_565 ?
C7 C6 H6 112.7(13) . . ?
C5 C6 K1 75.66(7) . . ?
C5 C6 K1 75.66(7) . 7_565 ?
C5 C6 C7 134.82(18) . . ?
C5 C6 H6 112.5(13) . . ?
K1 C2 K1 104.70(6) . 7_565 ?
K1 C2 H2 127.63(5) . . ?
K1 C2 H2 127.63(4) 7_565 . ?
C1 C2 K1 77.65(7) . . ?
C1 C2 K1 77.65(7) . 7_565 ?
C1 C2 H2 112.1(13) . . ?
C3 C2 K1 76.86(7) . . ?
C3 C2 K1 76.86(7) . 7_565 ?
C3 C2 C1 137.65(18) . . ?
C3 C2 H2 110.3(13) . . ?
K1 C14 H14A 156.3 5_666 . ?
K1 C14 H14B 56.4 5_666 . ?
O1 C14 K1 65.48(7) . 5_666 ?
O1 C14 H14A 110.0 . . ?
O1 C14 H14B 110.0 . . ?
O1 C14 C15 108.47(12) . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 K1 93.03(9) . 5_666 ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
K1 C15 H15A 164.0 . . ?
K1 C15 H15B 66.4 . . ?
O2 C15 K1 61.08(7) . . ?
O2 C15 C14 109.44(12) . . ?
O2 C15 H15A 109.8 . . ?
O2 C15 H15B 109.8 . . ?
C14 C15 K1 86.05(9) . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O1 C14 K1 77.73(7) . . . 5_666 ?
K1 O1 C14 C15 -7.04(16) . . . . ?
K1 O1 C14 C15 -84.77(11) 5_666 . . . ?
K1 O2 C15 K1 77.67(5) 5_666 . . . ?
K1 O2 C15 C14 -73.83(12) . . . . ?
K1 O2 C15 C14 3.83(15) 5_666 . . . ?
K1 C4 C3 K1 108.10(5) 7_565 . . . ?
K1 C4 C3 K1 -108.10(5) . . . 7_565 ?
K1 C4 C3 Si2 -125.95(2) 7_565 . . . ?
K1 C4 C3 Si2 125.95(2) . . . . ?
K1 C4 C3 C2 54.05(2) 7_565 . . . ?
K1 C4 C3 C2 -54.05(2) . . . . ?
K1 C4 C5 K1 -107.11(5) 7_565 . . . ?
K1 C4 C5 K1 107.11(5) . . . 7_565 ?
K1 C4 C5 C6 -53.56(2) 7_565 . . . ?
K1 C4 C5 C6 53.56(2) . . . . ?
K1 C8 C7 K1 106.13(5) 7_565 . . . ?
K1 C8 C7 K1 -106.13(5) . . . 7_565 ?
K1 C8 C7 C6 -53.06(2) . . . . ?
K1 C8 C7 C6 53.06(2) 7_565 . . . ?
K1 C8 C1 K1 106.92(4) . . . 7_565 ?
K1 C8 C1 K1 -106.92(4) 7_565 . . . ?
K1 C8 C1 Si1 -126.54(2) . . . . ?
K1 C8 C1 Si1 126.54(2) 7_565 . . . ?
K1 C8 C1 C2 -53.46(2) 7_565 . . . ?
K1 C8 C1 C2 53.46(2) . . . . ?
K1 C7 C6 K1 -105.52(5) . . . 7_565 ?
K1 C7 C6 K1 105.52(5) 7_565 . . . ?
K1 C7 C6 C5 -52.76(2) . . . . ?
K1 C7 C6 C5 52.76(2) 7_565 . . . ?
K1 C1 C2 K1 108.30(5) . . . 7_565 ?
K1 C1 C2 K1 -108.30(5) 7_565 . . . ?
K1 C1 C2 C3 -54.15(2) 7_565 . . . ?
K1 C1 C2 C3 54.15(2) . . . . ?
K1 C3 C2 K1 -108.80(5) . . . 7_565 ?
K1 C3 C2 K1 108.80(5) 7_565 . . . ?
K1 C3 C2 C1 54.40(2) 7_565 . . . ?
K1 C3 C2 C1 -54.40(2) . . . . ?
K1 C5 C6 K1 105.83(5) . . . 7_565 ?
K1 C5 C6 K1 -105.83(5) 7_565 . . . ?
K1 C5 C6 C7 -52.91(2) 7_565 . . . ?
K1 C5 C6 C7 52.91(2) . . . . ?
K1 C14 C15 K1 -60.50(4) 5_666 . . . ?
K1 C14 C15 O2 -3.08(12) 5_666 . . . ?
Si1 C1 C2 K1 125.85(2) . . . . ?
Si1 C1 C2 K1 -125.85(2) . . . 7_565 ?
Si1 C1 C2 C3 180.000(1) . . . . ?
Si2 C3 C2 K1 125.60(2) . . . 7_565 ?
Si2 C3 C2 K1 -125.60(2) . . . . ?
Si2 C3 C2 C1 180.000(1) . . . . ?
O1 C14 C15 K1 4.63(11) . . . . ?
O1 C14 C15 O2 62.06(16) . . . . ?
C4 C3 C2 K1 -54.40(2) . . . 7_565 ?
C4 C3 C2 K1 54.40(2) . . . . ?
C4 C3 C2 C1 0.000(1) . . . . ?
C4 C5 C6 K1 52.91(2) . . . 7_565 ?
C4 C5 C6 K1 -52.91(2) . . . . ?
C4 C5 C6 C7 0.000(1) . . . . ?
C8 C7 C6 K1 -52.76(2) . . . 7_565 ?
C8 C7 C6 K1 52.76(2) . . . . ?
C8 C7 C6 C5 0.000(1) . . . . ?
C8 C1 C2 K1 54.15(2) . . . 7_565 ?
C8 C1 C2 K1 -54.15(2) . . . . ?
C8 C1 C2 C3 0.000(1) . . . . ?
C7 C8 C1 K1 53.46(2) . . . 7_565 ?
C7 C8 C1 K1 -53.46(2) . . . . ?
C7 C8 C1 Si1 180.000(0) . . . . ?
C7 C8 C1 C2 0.000(1) . . . . ?
C1 C8 C7 K1 53.06(2) . . . . ?
C1 C8 C7 K1 -53.06(2) . . . 7_565 ?
C1 C8 C7 C6 0.000(1) . . . . ?
C3 C4 C5 K1 -53.56(2) . . . . ?
C3 C4 C5 K1 53.56(2) . . . 7_565 ?
C3 C4 C5 C6 0.000(1) . . . . ?
C5 C4 C3 K1 -54.05(2) . . . 7_565 ?
C5 C4 C3 K1 54.05(2) . . . . ?
C5 C4 C3 Si2 180.000(1) . . . . ?
C5 C4 C3 C2 0.000(1) . . . . ?
C9 Si1 C1 K1 -93.22(9) . . . . ?
C9 Si1 C1 K1 93.22(9) . . . 7_565 ?
C9 Si1 C1 C8 0.000(0) . . . . ?
C9 Si1 C1 C2 180.000(0) . . . . ?
C10 Si1 C1 K1 146.29(9) 7_565 . . . ?
C10 Si1 C1 K1 -146.29(9) . . . 7_565 ?
C10 Si1 C1 K1 -27.27(13) 7_565 . . 7_565 ?
C10 Si1 C1 K1 27.27(13) . . . . ?
C10 Si1 C1 C8 120.49(7) . . . . ?
C10 Si1 C1 C8 -120.49(7) 7_565 . . . ?
C10 Si1 C1 C2 -59.51(7) . . . . ?
C10 Si1 C1 C2 59.51(7) 7_565 . . . ?
C11 Si2 C3 K1 91.18(9) . . . 7_565 ?
C11 Si2 C3 K1 -91.18(9) . . . . ?
C11 Si2 C3 C4 180.000(0) . . . . ?
C11 Si2 C3 C2 0.000(0) . . . . ?
C16 O2 C15 K1 -111.44(11) . . . . ?
C16 O2 C15 C14 174.72(13) . . . . ?
C13 O1 C14 K1 -106.07(11) . . . 5_666 ?
C13 O1 C14 C15 169.16(13) . . . . ?
C12 Si2 C3 K1 -29.12(14) 7_565 . . 7_565 ?
C12 Si2 C3 K1 29.13(14) . . . . ?
C12 Si2 C3 K1 -148.52(10) . . . 7_565 ?
C12 Si2 C3 K1 148.52(10) 7_565 . . . ?
C12 Si2 C3 C4 59.70(8) 7_565 . . . ?
C12 Si2 C3 C4 -59.70(8) . . . . ?
C12 Si2 C3 C2 120.30(8) . . . . ?
C12 Si2 C3 C2 -120.30(8) 7_565 . . . ?


_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_work1
_database_code_depnum_ccdc_archive 'CCDC 2262229'
loop_
_audit_author_name
_audit_author_address
'QiWei Chen'
;University
China
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;
_audit_creation_date             2022-06-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.148(C30 H52 Er K O4 Si2)'
_chemical_formula_sum            'C4.44 H7.70 Er0.15 K0.15 O0.59 Si0.30'
_chemical_formula_weight         109.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.7167(5)
_cell_length_b                   13.3493(5)
_cell_length_c                   20.2555(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.8330(10)
_cell_angle_gamma                90
_cell_volume                     3388.0(2)
_cell_formula_units_Z            27
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.614
_shelx_estimated_absorpt_T_min   0.498
_exptl_absorpt_coefficient_mu    2.701
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0392
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1208 before and 0.0720 after correction.
The Ratio of minimum to maximum transmission is 0.4131.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38975
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         2.333
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6846
_reflns_number_total             7777
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7777
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+3.6283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0673
_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:
 C13(H13), C2(H2), C4(H4), C10(H10), C14(H14), C9(H9), C15(H15), C11(H11),
 C3(H3), C16(H16), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C29(H29A,H29B), C28(H28A,H28B)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C30(H30A,
 H30B,H30C), C26(H26A,H26B,H26C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.54119(2) 0.74638(2) 0.44545(2) 0.01405(5) Uani 1 1 d . . . . .
K1 K 0.89152(4) 0.74842(3) 0.44181(3) 0.02062(11) Uani 1 1 d . . . . .
Si1 Si 0.74758(6) 0.75630(4) 0.62804(4) 0.01836(14) Uani 1 1 d . . . . .
Si2 Si 0.33751(6) 0.72805(5) 0.26313(3) 0.02352(14) Uani 1 1 d . . . . .
O1 O 1.06902(14) 0.63134(14) 0.50328(9) 0.0294(4) Uani 1 1 d . . . . .
O2 O 0.97930(16) 0.61738(14) 0.36625(9) 0.0333(4) Uani 1 1 d . . . . .
C12 C 0.3667(2) 0.73819(17) 0.35707(13) 0.0190(5) Uani 1 1 d . . . . .
O3 O 0.94483(18) 0.86136(15) 0.33917(10) 0.0392(5) Uani 1 1 d . . . . .
O4 O 1.06462(16) 0.87470(14) 0.46900(11) 0.0361(5) Uani 1 1 d . . . . .
C1 C 0.71359(18) 0.65370(17) 0.50712(12) 0.0171(4) Uani 1 1 d . . . . .
C13 C 0.37475(19) 0.83827(17) 0.38237(12) 0.0203(5) Uani 1 1 d . . . . .
H13 H 0.3959 0.8847 0.3481 0.024 Uiso 1 1 calc R U . . .
C2 C 0.69280(19) 0.60984(17) 0.44220(11) 0.0178(4) Uani 1 1 d . . . . .
H2 H 0.6627 0.5410 0.4448 0.021 Uiso 1 1 calc R U . . .
C7 C 0.71038(18) 0.84878(17) 0.50245(12) 0.0176(4) Uani 1 1 d . . . . .
C4 C 0.6561(2) 0.74209(16) 0.34644(13) 0.0203(5) Uani 1 1 d . . . . .
H4 H 0.6086 0.7392 0.3017 0.024 Uiso 1 1 calc R U . . .
C8 C 0.7203(2) 0.75281(14) 0.53411(12) 0.0161(5) Uani 1 1 d . . . . .
C10 C 0.40149(19) 0.60824(17) 0.45645(12) 0.0200(5) Uani 1 1 d . . . . .
H10 H 0.4356 0.5406 0.4578 0.024 Uiso 1 1 calc R U . . .
C14 C 0.39682(19) 0.88317(18) 0.44687(12) 0.0210(5) Uani 1 1 d . . . . .
H14 H 0.4288 0.9511 0.4437 0.025 Uiso 1 1 calc R U . . .
C9 C 0.42357(19) 0.65351(18) 0.52039(12) 0.0208(5) Uani 1 1 d . . . . .
H9 H 0.4685 0.6083 0.5531 0.025 Uiso 1 1 calc R U . . .
C6 C 0.68723(19) 0.88491(17) 0.43553(12) 0.0186(5) Uani 1 1 d . . . . .
C15 C 0.41989(19) 0.84818(19) 0.51348(12) 0.0215(5) Uani 1 1 d . . . . .
H15 H 0.4633 0.8987 0.5428 0.026 Uiso 1 1 calc R U . . .
C11 C 0.37770(19) 0.64315(17) 0.38956(12) 0.0199(5) Uani 1 1 d . . . . .
H11 H 0.4009 0.5922 0.3588 0.024 Uiso 1 1 calc R U . . .
C3 C 0.66849(19) 0.64612(17) 0.37613(11) 0.0185(4) Uani 1 1 d . . . . .
H3 H 0.6266 0.5953 0.3463 0.022 Uiso 1 1 calc R U . . .
C16 C 0.4307(2) 0.75328(16) 0.54366(13) 0.0207(5) Uani 1 1 d . . . . .
H16 H 0.4801 0.7572 0.5877 0.025 Uiso 1 1 calc R U . . .
C5 C 0.66430(19) 0.84106(17) 0.37129(12) 0.0197(5) Uani 1 1 d . . . . .
H5 H 0.6206 0.8877 0.3390 0.024 Uiso 1 1 calc R U . . .
C17 C 0.3730(3) 0.8455(2) 0.22103(13) 0.0388(7) Uani 1 1 d . . . . .
H17A H 0.3288 0.9010 0.2324 0.058 Uiso 1 1 calc R U . . .
H17B H 0.3602 0.8356 0.1724 0.058 Uiso 1 1 calc R U . . .
H17C H 0.4485 0.8612 0.2364 0.058 Uiso 1 1 calc R U . . .
C18 C 0.1913(2) 0.7037(3) 0.23473(15) 0.0424(7) Uani 1 1 d . . . . .
H18A H 0.1679 0.6500 0.2619 0.064 Uiso 1 1 calc R U . . .
H18B H 0.1788 0.6836 0.1875 0.064 Uiso 1 1 calc R U . . .
H18C H 0.1508 0.7649 0.2400 0.064 Uiso 1 1 calc R U . . .
C20 C 0.6850(2) 0.64682(19) 0.66498(13) 0.0281(6) Uani 1 1 d . . . . .
H20A H 0.6085 0.6447 0.6468 0.042 Uiso 1 1 calc R U . . .
H20B H 0.6952 0.6540 0.7138 0.042 Uiso 1 1 calc R U . . .
H20C H 0.7187 0.5846 0.6536 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4096(3) 0.6203(2) 0.23098(14) 0.0367(7) Uani 1 1 d . . . . .
H19A H 0.4866 0.6277 0.2462 0.055 Uiso 1 1 calc R U . . .
H19B H 0.3944 0.6197 0.1819 0.055 Uiso 1 1 calc R U . . .
H19C H 0.3854 0.5572 0.2481 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6947(2) 0.87433(19) 0.66080(12) 0.0259(5) Uani 1 1 d . . . . .
H22A H 0.7369 0.9316 0.6500 0.039 Uiso 1 1 calc R U . . .
H22B H 0.6997 0.8694 0.7095 0.039 Uiso 1 1 calc R U . . .
H22C H 0.6199 0.8836 0.6400 0.039 Uiso 1 1 calc R U . . .
C24 C 1.1287(2) 0.5974(2) 0.45339(14) 0.0401(7) Uani 1 1 d . . . . .
H24A H 1.1845 0.5496 0.4736 0.048 Uiso 1 1 calc R U . . .
H24B H 1.1641 0.6550 0.4356 0.048 Uiso 1 1 calc R U . . .
C25 C 1.0547(3) 0.5476(2) 0.39799(15) 0.0403(7) Uani 1 1 d . . . . .
H25A H 1.0959 0.5198 0.3649 0.048 Uiso 1 1 calc R U . . .
H25B H 1.0174 0.4916 0.4162 0.048 Uiso 1 1 calc R U . . .
C21 C 0.8959(2) 0.74944(19) 0.65791(17) 0.0328(7) Uani 1 1 d . . . . .
H21A H 0.9246 0.6900 0.6388 0.049 Uiso 1 1 calc R U . . .
H21B H 0.9104 0.7451 0.7069 0.049 Uiso 1 1 calc R U . . .
H21C H 0.9299 0.8096 0.6435 0.049 Uiso 1 1 calc R U . . .
C27 C 0.8983(3) 0.9493(2) 0.30834(15) 0.0426(7) Uani 1 1 d . . . . .
H27A H 0.8216 0.9494 0.3096 0.064 Uiso 1 1 calc R U . . .
H27B H 0.9094 0.9515 0.2617 0.064 Uiso 1 1 calc R U . . .
H27C H 0.9316 1.0080 0.3323 0.064 Uiso 1 1 calc R U . . .
C30 C 1.1138(3) 0.9166(2) 0.53156(17) 0.0482(8) Uani 1 1 d . . . . .
H30A H 1.1012 0.9891 0.5312 0.072 Uiso 1 1 calc R U . . .
H30B H 1.1907 0.9036 0.5385 0.072 Uiso 1 1 calc R U . . .
H30C H 1.0832 0.8859 0.5679 0.072 Uiso 1 1 calc R U . . .
C29 C 1.1046(2) 0.9187(2) 0.41380(18) 0.0438(8) Uani 1 1 d . . . . .
H29A H 1.1835 0.9148 0.4215 0.053 Uiso 1 1 calc R U . . .
H29B H 1.0836 0.9901 0.4093 0.053 Uiso 1 1 calc R U . . .
C26 C 0.9101(3) 0.5776(3) 0.31044(15) 0.0463(8) Uani 1 1 d . . . . .
H26A H 0.8756 0.5172 0.3240 0.070 Uiso 1 1 calc R U . . .
H26B H 0.9512 0.5607 0.2752 0.070 Uiso 1 1 calc R U . . .
H26C H 0.8556 0.6274 0.2934 0.070 Uiso 1 1 calc R U . . .
C23 C 1.1405(2) 0.6611(2) 0.56154(15) 0.0399(7) Uani 1 1 d . . . . .
H23A H 1.1913 0.7101 0.5493 0.060 Uiso 1 1 calc R U . . .
H23B H 1.1794 0.6025 0.5820 0.060 Uiso 1 1 calc R U . . .
H23C H 1.1002 0.6915 0.5935 0.060 Uiso 1 1 calc R U . . .
C28 C 1.0594(3) 0.8633(2) 0.35171(17) 0.0439(8) Uani 1 1 d . . . . .
H28A H 1.0847 0.8950 0.3131 0.053 Uiso 1 1 calc R U . . .
H28B H 1.0864 0.7936 0.3554 0.053 Uiso 1 1 calc R U . . .
H7 H 0.703(2) 0.903(2) 0.5318(14) 0.025(7) Uiso 1 1 d . . . . .
H1 H 0.711(2) 0.606(2) 0.5408(15) 0.033(8) Uiso 1 1 d . . . . .
H6 H 0.661(2) 0.956(2) 0.4350(13) 0.028(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 C12 2.605(2) . ?
Er1 C1 2.639(2) . ?
Er1 C13 2.587(2) . ?
Er1 C7 2.642(2) . ?
Er1 C8 2.650(2) . ?
Er1 C10 2.596(2) . ?
Er1 C14 2.593(2) . ?
Er1 C9 2.618(2) . ?
Er1 C6 2.653(2) . ?
Er1 C15 2.617(2) . ?
Er1 C11 2.588(2) . ?
Er1 C16 2.626(3) . ?
K1 O1 2.8510(18) . ?
K1 O2 2.6893(19) . ?
K1 O3 2.745(2) . ?
K1 O4 2.7525(19) . ?
K1 C1 3.081(2) . ?
K1 C2 3.133(2) . ?
K1 C7 3.095(2) . ?
K1 C4 3.275(3) . ?
K1 C8 3.103(3) . ?
K1 C6 3.158(2) . ?
K1 C3 3.223(2) . ?
K1 C5 3.242(2) . ?
Si1 C8 1.875(3) . ?
Si1 C20 1.879(3) . ?
Si1 C22 1.878(3) . ?
Si1 C21 1.882(3) . ?
Si2 C12 1.880(3) . ?
Si2 C17 1.876(3) . ?
Si2 C18 1.879(3) . ?
Si2 C19 1.881(3) . ?
O1 C24 1.437(3) . ?
O1 C23 1.418(3) . ?
O2 C25 1.410(3) . ?
O2 C26 1.412(3) . ?
C12 C13 1.428(3) . ?
C12 C11 1.425(3) . ?
O3 C27 1.411(4) . ?
O3 C28 1.436(4) . ?
O4 C30 1.428(3) . ?
O4 C29 1.431(4) . ?
C1 C2 1.422(3) . ?
C1 C8 1.429(3) . ?
C1 H1 0.94(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.421(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.407(3) . ?
C7 C8 1.429(3) . ?
C7 C6 1.421(3) . ?
C7 H7 0.95(3) . ?
C4 H4 1.0000 . ?
C4 C3 1.413(3) . ?
C4 C5 1.411(3) . ?
C10 H10 1.0000 . ?
C10 C9 1.413(3) . ?
C10 C11 1.416(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.411(3) . ?
C9 H9 1.0000 . ?
C9 C16 1.411(3) . ?
C6 C5 1.411(3) . ?
C6 H6 1.01(3) . ?
C15 H15 1.0000 . ?
C15 C16 1.403(3) . ?
C11 H11 1.0000 . ?
C3 H3 1.0000 . ?
C16 H16 1.0000 . ?
C5 H5 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.492(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.487(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 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
C12 Er1 C1 147.91(7) . . ?
C12 Er1 C7 148.94(7) . . ?
C12 Er1 C8 179.06(7) . . ?
C12 Er1 C9 82.79(8) . . ?
C12 Er1 C6 120.17(7) . . ?
C12 Er1 C15 82.77(8) . . ?
C12 Er1 C16 91.08(8) . . ?
C1 Er1 C7 59.14(8) . . ?
C1 Er1 C8 31.34(6) . . ?
C1 Er1 C6 80.03(7) . . ?
C13 Er1 C12 31.93(7) . . ?
C13 Er1 C1 178.48(7) . . ?
C13 Er1 C7 120.46(8) . . ?
C13 Er1 C8 148.80(7) . . ?
C13 Er1 C10 82.25(8) . . ?
C13 Er1 C14 31.84(7) . . ?
C13 Er1 C9 90.61(8) . . ?
C13 Er1 C6 99.00(7) . . ?
C13 Er1 C15 60.52(7) . . ?
C13 Er1 C11 60.54(8) . . ?
C13 Er1 C16 81.90(8) . . ?
C7 Er1 C8 31.32(6) . . ?
C7 Er1 C6 31.14(7) . . ?
C8 Er1 C6 59.79(7) . . ?
C10 Er1 C12 60.92(7) . . ?
C10 Er1 C1 98.73(7) . . ?
C10 Er1 C7 147.99(7) . . ?
C10 Er1 C8 119.11(7) . . ?
C10 Er1 C9 31.45(7) . . ?
C10 Er1 C6 178.76(7) . . ?
C10 Er1 C15 81.39(8) . . ?
C10 Er1 C16 59.83(7) . . ?
C14 Er1 C12 61.01(7) . . ?
C14 Er1 C1 149.05(7) . . ?
C14 Er1 C7 98.98(7) . . ?
C14 Er1 C8 119.87(7) . . ?
C14 Er1 C10 90.18(9) . . ?
C14 Er1 C9 81.45(8) . . ?
C14 Er1 C6 90.92(8) . . ?
C14 Er1 C15 31.41(7) . . ?
C14 Er1 C16 59.70(8) . . ?
C9 Er1 C1 90.81(7) . . ?
C9 Er1 C7 119.66(7) . . ?
C9 Er1 C8 97.62(7) . . ?
C9 Er1 C6 148.30(7) . . ?
C9 Er1 C16 31.21(7) . . ?
C15 Er1 C1 120.73(7) . . ?
C15 Er1 C7 90.60(7) . . ?
C15 Er1 C8 98.17(7) . . ?
C15 Er1 C9 59.62(9) . . ?
C15 Er1 C6 99.27(8) . . ?
C15 Er1 C16 31.04(7) . . ?
C11 Er1 C12 31.85(7) . . ?
C11 Er1 C1 119.85(7) . . ?
C11 Er1 C7 178.93(7) . . ?
C11 Er1 C8 147.87(7) . . ?
C11 Er1 C10 31.69(7) . . ?
C11 Er1 C14 82.09(8) . . ?
C11 Er1 C9 60.37(7) . . ?
C11 Er1 C6 149.15(7) . . ?
C11 Er1 C15 90.29(8) . . ?
C11 Er1 C16 81.74(8) . . ?
C16 Er1 C1 99.59(8) . . ?
C16 Er1 C7 98.74(8) . . ?
C16 Er1 C8 89.70(8) . . ?
C16 Er1 C6 120.34(7) . . ?
O1 K1 C1 99.92(6) . . ?
O1 K1 C2 104.71(6) . . ?
O1 K1 C7 130.65(6) . . ?
O1 K1 C4 145.01(6) . . ?
O1 K1 C8 109.38(6) . . ?
O1 K1 C6 156.70(6) . . ?
O1 K1 C3 121.55(6) . . ?
O1 K1 C5 168.87(6) . . ?
O2 K1 O1 61.14(5) . . ?
O2 K1 O3 75.29(7) . . ?
O2 K1 O4 96.70(6) . . ?
O2 K1 C1 112.59(6) . . ?
O2 K1 C2 91.76(6) . . ?
O2 K1 C7 156.49(6) . . ?
O2 K1 C4 94.24(6) . . ?
O2 K1 C8 139.23(6) . . ?
O2 K1 C6 140.44(6) . . ?
O2 K1 C3 84.90(6) . . ?
O2 K1 C5 115.01(6) . . ?
O3 K1 O1 110.63(6) . . ?
O3 K1 O4 61.49(6) . . ?
O3 K1 C1 147.68(7) . . ?
O3 K1 C2 129.03(6) . . ?
O3 K1 C7 111.08(6) . . ?
O3 K1 C4 83.48(6) . . ?
O3 K1 C8 137.33(6) . . ?
O3 K1 C6 87.73(6) . . ?
O3 K1 C3 103.52(6) . . ?
O3 K1 C5 76.91(6) . . ?
O4 K1 O1 72.66(6) . . ?
O4 K1 C1 141.85(6) . . ?
O4 K1 C2 168.23(7) . . ?
O4 K1 C7 106.23(6) . . ?
O4 K1 C4 138.85(6) . . ?
O4 K1 C8 119.16(6) . . ?
O4 K1 C6 106.20(6) . . ?
O4 K1 C3 163.59(6) . . ?
O4 K1 C5 118.47(6) . . ?
C1 K1 C2 26.45(6) . . ?
C1 K1 C7 49.92(7) . . ?
C1 K1 C4 65.06(6) . . ?
C1 K1 C8 26.71(5) . . ?
C1 K1 C6 66.09(6) . . ?
C1 K1 C3 49.03(6) . . ?
C1 K1 C5 71.40(6) . . ?
C2 K1 C4 47.92(6) . . ?
C2 K1 C6 71.48(7) . . ?
C2 K1 C3 25.53(6) . . ?
C2 K1 C5 64.39(6) . . ?
C7 K1 C2 66.37(6) . . ?
C7 K1 C4 65.04(6) . . ?
C7 K1 C8 26.65(5) . . ?
C7 K1 C6 26.26(6) . . ?
C7 K1 C3 71.64(6) . . ?
C7 K1 C5 48.84(6) . . ?
C8 K1 C2 50.24(6) . . ?
C8 K1 C4 72.02(7) . . ?
C8 K1 C6 49.94(6) . . ?
C8 K1 C3 66.31(6) . . ?
C8 K1 C5 66.05(6) . . ?
C6 K1 C4 47.80(6) . . ?
C6 K1 C3 64.40(6) . . ?
C6 K1 C5 25.43(6) . . ?
C3 K1 C4 25.10(5) . . ?
C3 K1 C5 47.51(6) . . ?
C5 K1 C4 25.01(5) . . ?
C8 Si1 C20 111.54(11) . . ?
C8 Si1 C22 111.35(10) . . ?
C8 Si1 C21 109.04(14) . . ?
C20 Si1 C21 107.66(13) . . ?
C22 Si1 C20 108.08(13) . . ?
C22 Si1 C21 109.08(12) . . ?
C12 Si2 C19 112.45(12) . . ?
C17 Si2 C12 112.25(12) . . ?
C17 Si2 C18 107.91(15) . . ?
C17 Si2 C19 108.22(15) . . ?
C18 Si2 C12 109.64(13) . . ?
C18 Si2 C19 106.10(15) . . ?
C24 O1 K1 109.85(14) . . ?
C23 O1 K1 123.84(16) . . ?
C23 O1 C24 109.5(2) . . ?
C25 O2 K1 119.08(16) . . ?
C25 O2 C26 113.5(2) . . ?
C26 O2 K1 115.97(18) . . ?
Si2 C12 Er1 134.12(13) . . ?
C13 C12 Er1 73.36(13) . . ?
C13 C12 Si2 114.83(17) . . ?
C11 C12 Er1 73.44(13) . . ?
C11 C12 Si2 112.96(17) . . ?
C11 C12 C13 132.2(2) . . ?
C27 O3 K1 130.76(19) . . ?
C27 O3 C28 113.5(2) . . ?
C28 O3 K1 104.50(16) . . ?
C30 O4 K1 129.17(19) . . ?
C30 O4 C29 111.8(2) . . ?
C29 O4 K1 118.28(17) . . ?
Er1 C1 K1 102.48(7) . . ?
Er1 C1 H1 122.3(19) . . ?
K1 C1 H1 135.2(19) . . ?
C2 C1 Er1 75.35(13) . . ?
C2 C1 K1 78.82(14) . . ?
C2 C1 C8 136.4(2) . . ?
C2 C1 H1 111.6(18) . . ?
C8 C1 Er1 74.79(13) . . ?
C8 C1 K1 77.51(14) . . ?
C8 C1 H1 111.1(18) . . ?
Er1 C13 H13 110.0 . . ?
C12 C13 Er1 74.71(13) . . ?
C12 C13 H13 110.0 . . ?
C14 C13 Er1 74.30(13) . . ?
C14 C13 C12 135.6(2) . . ?
C14 C13 H13 110.0 . . ?
Er1 C2 K1 100.58(7) . . ?
Er1 C2 H2 110.0 . . ?
K1 C2 H2 149.2 . . ?
C1 C2 Er1 73.52(13) . . ?
C1 C2 K1 74.73(13) . . ?
C1 C2 H2 110.0 . . ?
C3 C2 Er1 75.25(13) . . ?
C3 C2 K1 80.83(14) . . ?
C3 C2 C1 135.5(2) . . ?
C3 C2 H2 110.0 . . ?
Er1 C7 K1 102.03(7) . . ?
Er1 C7 H7 120.5(17) . . ?
K1 C7 H7 137.4(18) . . ?
C8 C7 Er1 74.65(13) . . ?
C8 C7 K1 76.99(14) . . ?
C8 C7 H7 114.5(17) . . ?
C6 C7 Er1 74.83(13) . . ?
C6 C7 K1 79.36(14) . . ?
C6 C7 C8 136.1(2) . . ?
C6 C7 H7 108.0(16) . . ?
Er1 C4 K1 96.81(8) . . ?
Er1 C4 H4 110.8 . . ?
K1 C4 H4 152.3 . . ?
C3 C4 Er1 74.67(14) . . ?
C3 C4 K1 75.42(14) . . ?
C3 C4 H4 110.8 . . ?
C5 C4 Er1 74.28(14) . . ?
C5 C4 K1 76.20(14) . . ?
C5 C4 H4 110.8 . . ?
C5 C4 C3 134.5(2) . . ?
Er1 C8 K1 101.62(8) . . ?
Si1 C8 Er1 132.58(12) . . ?
Si1 C8 K1 125.78(11) . . ?
C1 C8 Er1 73.88(13) . . ?
C1 C8 K1 75.78(14) . . ?
C1 C8 Si1 113.57(16) . . ?
C1 C8 C7 131.6(2) . . ?
C7 C8 Er1 74.03(13) . . ?
C7 C8 K1 76.35(14) . . ?
C7 C8 Si1 114.83(16) . . ?
Er1 C10 H10 110.1 . . ?
C9 C10 Er1 75.12(13) . . ?
C9 C10 H10 110.1 . . ?
C9 C10 C11 135.5(2) . . ?
C11 C10 Er1 73.84(13) . . ?
C11 C10 H10 110.1 . . ?
Er1 C14 H14 110.0 . . ?
C13 C14 Er1 73.86(13) . . ?
C13 C14 H14 110.0 . . ?
C15 C14 Er1 75.25(13) . . ?
C15 C14 C13 135.7(2) . . ?
C15 C14 H14 110.0 . . ?
Er1 C9 H9 110.6 . . ?
C10 C9 Er1 73.44(13) . . ?
C10 C9 H9 110.6 . . ?
C16 C9 Er1 74.70(14) . . ?
C16 C9 C10 134.5(2) . . ?
C16 C9 H9 110.6 . . ?
Er1 C6 K1 100.17(7) . . ?
Er1 C6 H6 115.2(16) . . ?
K1 C6 H6 144.4(16) . . ?
C7 C6 Er1 74.03(13) . . ?
C7 C6 K1 74.39(13) . . ?
C7 C6 H6 110.2(15) . . ?
C5 C6 Er1 75.14(13) . . ?
C5 C6 K1 80.61(14) . . ?
C5 C6 C7 135.7(2) . . ?
C5 C6 H6 111.5(15) . . ?
Er1 C15 H15 110.3 . . ?
C14 C15 Er1 73.34(13) . . ?
C14 C15 H15 110.3 . . ?
C16 C15 Er1 74.80(14) . . ?
C16 C15 C14 134.8(2) . . ?
C16 C15 H15 110.3 . . ?
Er1 C11 H11 109.5 . . ?
C12 C11 Er1 74.71(13) . . ?
C12 C11 H11 109.5 . . ?
C10 C11 Er1 74.47(13) . . ?
C10 C11 C12 136.3(2) . . ?
C10 C11 H11 109.5 . . ?
Er1 C3 K1 98.05(7) . . ?
Er1 C3 H3 110.4 . . ?
K1 C3 H3 151.3 . . ?
C2 C3 Er1 74.18(13) . . ?
C2 C3 K1 73.64(13) . . ?
C2 C3 C4 135.0(2) . . ?
C2 C3 H3 110.4 . . ?
C4 C3 Er1 74.73(14) . . ?
C4 C3 K1 79.48(15) . . ?
C4 C3 H3 110.4 . . ?
Er1 C16 H16 110.0 . . ?
C9 C16 Er1 74.09(14) . . ?
C9 C16 H16 110.0 . . ?
C15 C16 Er1 74.15(14) . . ?
C15 C16 C9 135.3(2) . . ?
C15 C16 H16 110.0 . . ?
Er1 C5 K1 97.81(7) . . ?
Er1 C5 H5 110.5 . . ?
K1 C5 H5 151.6 . . ?
C4 C5 Er1 75.09(14) . . ?
C4 C5 K1 78.80(15) . . ?
C4 C5 H5 110.5 . . ?
C6 C5 Er1 74.09(13) . . ?
C6 C5 K1 73.96(13) . . ?
C6 C5 C4 135.1(2) . . ?
C6 C5 H5 110.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C24 H24A 109.8 . . ?
O1 C24 H24B 109.8 . . ?
O1 C24 C25 109.2(2) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
O2 C25 C24 109.9(2) . . ?
O2 C25 H25A 109.7 . . ?
O2 C25 H25B 109.7 . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C29 H29A 110.0 . . ?
O4 C29 H29B 110.0 . . ?
O4 C29 C28 108.6(2) . . ?
H29A C29 H29B 108.4 . . ?
C28 C29 H29A 110.0 . . ?
C28 C29 H29B 110.0 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
K1 C28 H28A 159.2 . . ?
K1 C28 H28B 77.2 . . ?
O3 C28 K1 51.38(13) . . ?
O3 C28 C29 113.1(2) . . ?
O3 C28 H28A 109.0 . . ?
O3 C28 H28B 109.0 . . ?
C29 C28 K1 87.58(17) . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 C12 C13 C14 -47.1(3) . . . . ?
Er1 C12 C11 C10 46.5(3) . . . . ?
Er1 C1 C2 K1 106.22(5) . . . . ?
Er1 C1 C2 C3 47.1(3) . . . . ?
Er1 C1 C8 K1 -106.83(6) . . . . ?
Er1 C1 C8 Si1 129.97(15) . . . . ?
Er1 C1 C8 C7 -50.2(3) . . . . ?
Er1 C13 C14 C15 -47.4(3) . . . . ?
Er1 C2 C3 K1 103.58(5) . . . . ?
Er1 C2 C3 C4 47.8(3) . . . . ?
Er1 C7 C8 K1 106.57(6) . . . . ?
Er1 C7 C8 Si1 -130.02(16) . . . . ?
Er1 C7 C8 C1 50.2(3) . . . . ?
Er1 C7 C6 K1 -105.70(5) . . . . ?
Er1 C7 C6 C5 -47.6(3) . . . . ?
Er1 C4 C3 K1 -101.44(5) . . . . ?
Er1 C4 C3 C2 -47.7(3) . . . . ?
Er1 C4 C5 K1 101.31(5) . . . . ?
Er1 C4 C5 C6 48.0(3) . . . . ?
Er1 C10 C9 C16 47.2(3) . . . . ?
Er1 C10 C11 C12 -46.6(3) . . . . ?
Er1 C14 C15 C16 -46.9(3) . . . . ?
Er1 C9 C16 C15 46.2(3) . . . . ?
Er1 C6 C5 K1 -103.24(5) . . . . ?
Er1 C6 C5 C4 -48.3(3) . . . . ?
Er1 C15 C16 C9 -46.2(3) . . . . ?
K1 O1 C24 C25 -52.1(3) . . . . ?
K1 O2 C25 C24 -41.7(3) . . . . ?
K1 O3 C28 C29 -66.5(2) . . . . ?
K1 O4 C29 C28 -15.3(3) . . . . ?
K1 C1 C2 Er1 -106.22(5) . . . . ?
K1 C1 C2 C3 -59.1(3) . . . . ?
K1 C1 C8 Er1 106.83(6) . . . . ?
K1 C1 C8 Si1 -123.20(15) . . . . ?
K1 C1 C8 C7 56.6(3) . . . . ?
K1 C2 C3 Er1 -103.58(5) . . . . ?
K1 C2 C3 C4 -55.7(3) . . . . ?
K1 C7 C8 Er1 -106.57(6) . . . . ?
K1 C7 C8 Si1 123.41(15) . . . . ?
K1 C7 C8 C1 -56.4(3) . . . . ?
K1 C7 C6 Er1 105.70(5) . . . . ?
K1 C7 C6 C5 58.1(3) . . . . ?
K1 C4 C3 Er1 101.44(5) . . . . ?
K1 C4 C3 C2 53.8(3) . . . . ?
K1 C4 C5 Er1 -101.31(5) . . . . ?
K1 C4 C5 C6 -53.3(3) . . . . ?
K1 C6 C5 Er1 103.24(5) . . . . ?
K1 C6 C5 C4 54.9(3) . . . . ?
Si2 C12 C13 Er1 -131.48(16) . . . . ?
Si2 C12 C13 C14 -178.6(2) . . . . ?
Si2 C12 C11 Er1 131.51(15) . . . . ?
Si2 C12 C11 C10 178.0(2) . . . . ?
O1 C24 C25 O2 63.3(3) . . . . ?
C12 C13 C14 Er1 47.2(3) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
O4 C29 C28 K1 10.8(2) . . . . ?
O4 C29 C28 O3 56.6(3) . . . . ?
C1 C2 C3 Er1 -46.6(3) . . . . ?
C1 C2 C3 K1 57.0(3) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C13 C12 C11 Er1 -47.7(3) . . . . ?
C13 C12 C11 C10 -1.2(5) . . . . ?
C13 C14 C15 Er1 47.0(3) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C2 C1 C8 Er1 48.2(3) . . . . ?
C2 C1 C8 K1 -58.6(3) . . . . ?
C2 C1 C8 Si1 178.2(2) . . . . ?
C2 C1 C8 C7 -2.0(5) . . . . ?
C7 C6 C5 Er1 47.3(3) . . . . ?
C7 C6 C5 K1 -56.0(3) . . . . ?
C7 C6 C5 C4 -1.1(5) . . . . ?
C8 C1 C2 Er1 -48.1(3) . . . . ?
C8 C1 C2 K1 58.2(3) . . . . ?
C8 C1 C2 C3 -0.9(5) . . . . ?
C8 C7 C6 Er1 47.4(3) . . . . ?
C8 C7 C6 K1 -58.3(3) . . . . ?
C8 C7 C6 C5 -0.2(5) . . . . ?
C10 C9 C16 Er1 -46.9(3) . . . . ?
C10 C9 C16 C15 -0.6(6) . . . . ?
C14 C15 C16 Er1 46.5(3) . . . . ?
C14 C15 C16 C9 0.3(6) . . . . ?
C9 C10 C11 Er1 47.5(3) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C6 C7 C8 Er1 -47.4(3) . . . . ?
C6 C7 C8 K1 59.1(3) . . . . ?
C6 C7 C8 Si1 -177.5(2) . . . . ?
C6 C7 C8 C1 2.7(5) . . . . ?
C11 C12 C13 Er1 47.7(3) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C11 C10 C9 Er1 -47.1(3) . . . . ?
C11 C10 C9 C16 0.2(5) . . . . ?
C3 C4 C5 Er1 -48.5(3) . . . . ?
C3 C4 C5 K1 52.8(3) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C5 C4 C3 Er1 48.4(3) . . . . ?
C5 C4 C3 K1 -53.0(3) . . . . ?
C5 C4 C3 C2 0.7(6) . . . . ?
C17 Si2 C12 Er1 -69.83(19) . . . . ?
C17 Si2 C12 C13 20.7(2) . . . . ?
C17 Si2 C12 C11 -158.7(2) . . . . ?
C18 Si2 C12 Er1 170.25(16) . . . . ?
C18 Si2 C12 C13 -99.2(2) . . . . ?
C18 Si2 C12 C11 81.4(2) . . . . ?
C20 Si1 C8 Er1 56.58(16) . . . . ?
C20 Si1 C8 K1 -121.90(12) . . . . ?
C20 Si1 C8 C1 -32.8(2) . . . . ?
C20 Si1 C8 C7 147.36(19) . . . . ?
C19 Si2 C12 Er1 52.47(19) . . . . ?
C19 Si2 C12 C13 143.0(2) . . . . ?
C19 Si2 C12 C11 -36.4(2) . . . . ?
C22 Si1 C8 Er1 -64.24(16) . . . . ?
C22 Si1 C8 K1 117.28(12) . . . . ?
C22 Si1 C8 C1 -153.63(18) . . . . ?
C22 Si1 C8 C7 26.5(2) . . . . ?
C21 Si1 C8 Er1 175.35(12) . . . . ?
C21 Si1 C8 K1 -3.13(14) . . . . ?
C21 Si1 C8 C1 86.0(2) . . . . ?
C21 Si1 C8 C7 -93.9(2) . . . . ?
C27 O3 C28 K1 148.0(3) . . . . ?
C27 O3 C28 C29 81.5(3) . . . . ?
C30 O4 C29 C28 173.4(2) . . . . ?
C26 O2 C25 C24 176.3(3) . . . . ?
C23 O1 C24 C25 168.9(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_cqw20220618_q_0ma
_database_code_depnum_ccdc_archive 'CCDC 2262231'
loop_
_audit_author_name
_audit_author_address
'QiWei Chen'
;University
China
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;
_audit_creation_date             2023-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H68 Er K O4 Si4'
_chemical_formula_sum            'C36 H68 Er K O4 Si4'
_chemical_formula_weight         883.62
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   36.8885(14)
_cell_length_b                   38.9549(15)
_cell_length_c                   12.4524(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17893.9(12)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.678
_shelx_estimated_absorpt_T_min   0.364
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_T_max  0.0998
_exptl_absorpt_correction_T_min  0.0505
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1068 before and 0.0767 after correction.
The Ratio of minimum to maximum transmission is 0.5060.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             7344
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35098
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.633
_diffrn_reflns_theta_min         2.386
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                12186
_reflns_number_total             12550
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.005(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         12550
_refine_ls_number_restraints     1983
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0211
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0526
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.995(6)
 0.005(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Restrained distances
 O2A-C36 \\sim O2B-C36
 with sigma of 0.02
 O2A-C35 \\sim O2B-C35
 with sigma of 0.02
 O1B-C34 \\sim O1A-C34 \\sim O1A-C33 \\sim O1B-C33
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C1 \\sim C11 \\sim C20 \\sim C9 \\sim C5 \\sim C10
\\sim C13 \\sim C6 \\sim C16 \\sim C22 \\sim C25 \\sim C12 \\sim C7 \\sim C8
\\sim C28 \\sim C17 \\sim C14 \\sim C15 \\sim C26 \\sim C21 \\sim C18 \\sim C27
\\sim C24 \\sim C23 \\sim C19 \\sim C32 \\sim C31 \\sim C35 \\sim C30 \\sim C29
\\sim C33 \\sim C34 \\sim C36: within 6.1A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 6.1A
Uanis(O2A) \\sim Ueq, Uanis(O2B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1A) \\sim Ueq, Uanis(O1B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(O2B)=Sof(H35c)=Sof(H35d)=Sof(H36d)=Sof(H36e)=Sof(H36f)=1-FVAR(1)
 Sof(H35a)=Sof(H35b)=Sof(H36a)=Sof(H36b)=Sof(H36c)=Sof(O2A)=FVAR(1)
 Sof(H33d)=Sof(H33e)=Sof(H33f)=Sof(H34c)=Sof(H34d)=Sof(O1B)=1-FVAR(2)
 Sof(H33a)=Sof(H33b)=Sof(H33c)=Sof(H34a)=Sof(H34b)=Sof(O1A)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C10(H10), C13(H13), C16(H16), C12(H12), C15(H15)
6.b Secondary CH2 refined with riding coordinates:
 C31(H31a,H31b), C35(H35c,H35d), C35(H35a,H35b), C30(H30a,H30b), C34(H34c,
 H34d), C34(H34a,H34b)
6.c Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C22(H22a,H22b,H22c), C25(H25a,H25b,H25c), C28(H28a,H28b,
 H28c), C17(H17a,H17b,H17c), C26(H26a,H26b,H26c), C21(H21a,H21b,H21c), C18(H18a,
 H18b,H18c), C27(H27a,H27b,H27c), C24(H24a,H24b,H24c), C23(H23a,H23b,H23c),
 C19(H19a,H19b,H19c), C32(H32a,H32b,H32c), C29(H29a,H29b,H29c), C33(H33d,H33e,
 H33f), C33(H33a,H33b,H33c), C36(H36d,H36e,H36f), C36(H36a,H36b,H36c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.64784(2) 0.40222(2) 0.66340(2) 0.01776(3) Uani 1 1 d . . . . .
K1 K 0.61238(2) 0.41044(2) 0.32212(6) 0.02619(12) Uani 1 1 d . . . . .
Si2 Si 0.58354(2) 0.48722(2) 0.57625(8) 0.02434(15) Uani 1 1 d . . . . .
Si1 Si 0.72980(2) 0.38241(2) 0.43404(7) 0.02423(17) Uani 1 1 d . . . . .
Si3 Si 0.73202(2) 0.46275(2) 0.78463(7) 0.02554(16) Uani 1 1 d . . . . .
Si4 Si 0.64983(3) 0.30168(2) 0.77915(8) 0.02866(18) Uani 1 1 d . . . . .
C2 C 0.67572(7) 0.43041(7) 0.4886(2) 0.0198(5) Uani 1 1 d . U . . .
C3 C 0.64578(7) 0.45135(8) 0.5165(3) 0.0211(5) Uani 1 1 d . U . . .
C4 C 0.60908(7) 0.44648(7) 0.5474(2) 0.0203(5) Uani 1 1 d . U . . .
C1 C 0.68260(7) 0.39462(7) 0.4749(3) 0.0212(5) Uani 1 1 d . U . . .
C11 C 0.62538(8) 0.43289(8) 0.8379(2) 0.0235(5) Uani 1 1 d . U . . .
H11 H 0.6074 0.4511 0.8191 0.028 Uiso 1 1 calc R U . . .
C20 C 0.61384(10) 0.52095(8) 0.6343(3) 0.0375(8) Uani 1 1 d . U . . .
H20A H 0.6244 0.5125 0.7016 0.056 Uiso 1 1 calc R U . . .
H20B H 0.5997 0.5418 0.6485 0.056 Uiso 1 1 calc R U . . .
H20C H 0.6333 0.5262 0.5833 0.056 Uiso 1 1 calc R U . . .
C9 C 0.69502(8) 0.43021(7) 0.7962(2) 0.0226(5) Uani 1 1 d . U . . .
C5 C 0.58772(7) 0.41634(7) 0.5576(2) 0.0216(5) Uani 1 1 d . U . . .
C10 C 0.66078(8) 0.44503(7) 0.8201(3) 0.0232(5) Uani 1 1 d . U . . .
H10 H 0.6599 0.4691 0.7927 0.028 Uiso 1 1 calc R U . . .
C13 C 0.61950(8) 0.36618(8) 0.8186(3) 0.0250(5) Uani 1 1 d . U . . .
H13 H 0.5987 0.3523 0.7909 0.030 Uiso 1 1 calc R U . . .
C6 C 0.59354(8) 0.38076(7) 0.5434(2) 0.0220(5) Uani 1 1 d . U . . .
C16 C 0.70560(8) 0.39524(7) 0.7829(3) 0.0227(5) Uani 1 1 d . U . . .
H16 H 0.7274 0.3944 0.7352 0.027 Uiso 1 1 calc R U . . .
C22 C 0.54584(9) 0.47984(9) 0.6740(4) 0.0377(8) Uani 1 1 d . U . . .
H22A H 0.5276 0.4648 0.6415 0.057 Uiso 1 1 calc R U . . .
H22B H 0.5347 0.5019 0.6927 0.057 Uiso 1 1 calc R U . . .
H22C H 0.5555 0.4690 0.7391 0.057 Uiso 1 1 calc R U . . .
O3 O 0.54701(8) 0.37492(8) 0.3111(3) 0.0491(7) Uani 1 1 d . . . . .
C25 C 0.74082(8) 0.48223(7) 0.9193(3) 0.0289(6) Uani 1 1 d . U . . .
H25A H 0.7193 0.4948 0.9431 0.043 Uiso 1 1 calc R U . . .
H25B H 0.7614 0.4980 0.9144 0.043 Uiso 1 1 calc R U . . .
H25C H 0.7464 0.4640 0.9711 0.043 Uiso 1 1 calc R U . . .
C12 C 0.60838(8) 0.40043(8) 0.8377(3) 0.0236(5) Uani 1 1 d . U . . .
H12 H 0.5822 0.4031 0.8185 0.028 Uiso 1 1 calc R U . . .
O4 O 0.55657(8) 0.43563(8) 0.1907(2) 0.0455(7) Uani 1 1 d . . . . .
C7 C 0.62304(8) 0.35987(7) 0.5136(3) 0.0230(5) Uani 1 1 d . U . . .
C8 C 0.65953(8) 0.36558(7) 0.4861(3) 0.0231(5) Uani 1 1 d . U . . .
C28 C 0.66054(13) 0.28092(8) 0.9105(4) 0.0433(8) Uani 1 1 d . U . . .
H28A H 0.6836 0.2899 0.9377 0.065 Uiso 1 1 calc R U . . .
H28B H 0.6624 0.2560 0.9005 0.065 Uiso 1 1 calc R U . . .
H28C H 0.6412 0.2860 0.9621 0.065 Uiso 1 1 calc R U . . .
C17 C 0.75334(10) 0.35624(11) 0.5385(3) 0.0410(8) Uani 1 1 d . U . . .
H17A H 0.7584 0.3706 0.6013 0.061 Uiso 1 1 calc R U . . .
H17B H 0.7762 0.3474 0.5093 0.061 Uiso 1 1 calc R U . . .
H17C H 0.7378 0.3370 0.5596 0.061 Uiso 1 1 calc R U . . .
C14 C 0.65255(8) 0.34952(7) 0.7948(3) 0.0235(5) Uani 1 1 d . U . . .
C15 C 0.68846(8) 0.36251(7) 0.7818(3) 0.0233(5) Uani 1 1 d . U . . .
H15 H 0.7025 0.3467 0.7343 0.028 Uiso 1 1 calc R U . . .
C26 C 0.60350(11) 0.28725(9) 0.7360(4) 0.0391(8) Uani 1 1 d . U . . .
H26A H 0.6034 0.2623 0.7267 0.059 Uiso 1 1 calc R U . . .
H26B H 0.5972 0.2983 0.6678 0.059 Uiso 1 1 calc R U . . .
H26C H 0.5857 0.2937 0.7909 0.059 Uiso 1 1 calc R U . . .
C21 C 0.56261(13) 0.50393(10) 0.4498(4) 0.0468(10) Uani 1 1 d . U . . .
H21A H 0.5815 0.5073 0.3955 0.070 Uiso 1 1 calc R U . . .
H21B H 0.5506 0.5259 0.4644 0.070 Uiso 1 1 calc R U . . .
H21C H 0.5447 0.4874 0.4231 0.070 Uiso 1 1 calc R U . . .
C18 C 0.72817(10) 0.35587(10) 0.3096(3) 0.0371(7) Uani 1 1 d . U . . .
H18A H 0.7144 0.3348 0.3236 0.056 Uiso 1 1 calc R U . . .
H18B H 0.7529 0.3499 0.2877 0.056 Uiso 1 1 calc R U . . .
H18C H 0.7163 0.3689 0.2522 0.056 Uiso 1 1 calc R U . . .
C27 C 0.68299(12) 0.28479(9) 0.6784(4) 0.0417(8) Uani 1 1 d . U . . .
H27A H 0.7077 0.2891 0.7036 0.063 Uiso 1 1 calc R U . . .
H27B H 0.6792 0.2964 0.6094 0.063 Uiso 1 1 calc R U . . .
H27C H 0.6794 0.2600 0.6694 0.063 Uiso 1 1 calc R U . . .
C24 C 0.71936(12) 0.49849(10) 0.6917(3) 0.0431(9) Uani 1 1 d . U . . .
H24A H 0.7158 0.4894 0.6191 0.065 Uiso 1 1 calc R U . . .
H24B H 0.7388 0.5157 0.6907 0.065 Uiso 1 1 calc R U . . .
H24C H 0.6968 0.5092 0.7166 0.065 Uiso 1 1 calc R U . . .
C23 C 0.77574(11) 0.44262(11) 0.7383(4) 0.0488(10) Uani 1 1 d . U . . .
H23A H 0.7821 0.4236 0.7863 0.073 Uiso 1 1 calc R U . . .
H23B H 0.7951 0.4599 0.7394 0.073 Uiso 1 1 calc R U . . .
H23C H 0.7727 0.4339 0.6650 0.073 Uiso 1 1 calc R U . . .
C19 C 0.75784(10) 0.42161(9) 0.4068(5) 0.0525(11) Uani 1 1 d . U . . .
H19A H 0.7480 0.4338 0.3444 0.079 Uiso 1 1 calc R U . . .
H19B H 0.7829 0.4148 0.3922 0.079 Uiso 1 1 calc R U . . .
H19C H 0.7572 0.4368 0.4696 0.079 Uiso 1 1 calc R U . . .
O2B O 0.6272(3) 0.37663(18) 0.1355(7) 0.042(3) Uani 0.450(19) 1 d D U P A 2
C32 C 0.55681(16) 0.43151(16) 0.0783(4) 0.0658(14) Uani 1 1 d . U . . .
H32A H 0.5793 0.4411 0.0489 0.099 Uiso 1 1 calc R U . . .
H32B H 0.5360 0.4435 0.0472 0.099 Uiso 1 1 calc R U . . .
H32C H 0.5553 0.4070 0.0607 0.099 Uiso 1 1 calc R U . . .
C31 C 0.52292(13) 0.42574(14) 0.2395(4) 0.0576(11) Uani 1 1 d . U . . .
H31A H 0.5027 0.4350 0.1960 0.069 Uiso 1 1 calc R U . . .
H31B H 0.5214 0.4363 0.3117 0.069 Uiso 1 1 calc R U . . .
C35 C 0.65817(13) 0.38942(15) 0.0781(4) 0.0532(10) Uani 1 1 d D U . . .
H35C H 0.6781 0.3727 0.0890 0.064 Uiso 0.450(19) 1 calc R U P A 2
H35D H 0.6520 0.3889 0.0008 0.064 Uiso 0.450(19) 1 calc R U P A 2
H35A H 0.6380 0.3914 0.0260 0.064 Uiso 0.550(19) 1 calc R U P A 1
H35B H 0.6773 0.3749 0.0456 0.064 Uiso 0.550(19) 1 calc R U P A 1
C30 C 0.51829(12) 0.38785(14) 0.2504(4) 0.0556(10) Uani 1 1 d . U . . .
H30A H 0.4950 0.3827 0.2864 0.067 Uiso 1 1 calc R U . . .
H30B H 0.5181 0.3770 0.1786 0.067 Uiso 1 1 calc R U . . .
C29 C 0.54275(15) 0.33970(13) 0.3362(4) 0.0598(13) Uani 1 1 d . U . . .
H29A H 0.5388 0.3267 0.2700 0.090 Uiso 1 1 calc R U . . .
H29B H 0.5219 0.3368 0.3840 0.090 Uiso 1 1 calc R U . . .
H29C H 0.5647 0.3313 0.3720 0.090 Uiso 1 1 calc R U . . .
C33 C 0.67416(16) 0.47129(14) 0.2112(4) 0.0625(11) Uani 1 1 d D U . . .
H33D H 0.6608 0.4849 0.2643 0.094 Uiso 0.565(10) 1 calc R U P A 2
H33E H 0.6815 0.4861 0.1514 0.094 Uiso 0.565(10) 1 calc R U P A 2
H33F H 0.6957 0.4613 0.2449 0.094 Uiso 0.565(10) 1 calc R U P A 2
H33A H 0.6503 0.4813 0.1969 0.094 Uiso 0.435(10) 1 calc R U P A 1
H33B H 0.6919 0.4808 0.1607 0.094 Uiso 0.435(10) 1 calc R U P A 1
H33C H 0.6815 0.4767 0.2849 0.094 Uiso 0.435(10) 1 calc R U P A 1
C34 C 0.67248(16) 0.42264(15) 0.1005(5) 0.0652(12) Uani 1 1 d D U . . .
H34C H 0.6753 0.4348 0.0311 0.078 Uiso 0.565(10) 1 calc R U P A 2
H34D H 0.6971 0.4195 0.1304 0.078 Uiso 0.565(10) 1 calc R U P A 2
H34A H 0.6978 0.4236 0.0743 0.078 Uiso 0.435(10) 1 calc R U P A 1
H34B H 0.6583 0.4399 0.0599 0.078 Uiso 0.435(10) 1 calc R U P A 1
C36 C 0.6251(2) 0.34219(14) 0.1350(6) 0.0754(14) Uani 1 1 d D U . . .
H36D H 0.6470 0.3326 0.1019 0.113 Uiso 0.450(19) 1 calc R U P A 2
H36E H 0.6038 0.3350 0.0939 0.113 Uiso 0.450(19) 1 calc R U P A 2
H36F H 0.6231 0.3338 0.2090 0.113 Uiso 0.450(19) 1 calc R U P A 2
H36A H 0.6052 0.3380 0.1855 0.113 Uiso 0.550(19) 1 calc R U P A 1
H36B H 0.6416 0.3224 0.1351 0.113 Uiso 0.550(19) 1 calc R U P A 1
H36C H 0.6153 0.3455 0.0627 0.113 Uiso 0.550(19) 1 calc R U P A 1
O2A O 0.6460(3) 0.37451(12) 0.1692(6) 0.039(2) Uani 0.550(19) 1 d D U P A 1
H3 H 0.6533(9) 0.4744(8) 0.520(3) 0.012(7) Uiso 1 1 d . . . . .
H6 H 0.5739(10) 0.3675(8) 0.562(3) 0.016(8) Uiso 1 1 d . . . . .
H5 H 0.5643(9) 0.4203(8) 0.581(3) 0.013(7) Uiso 1 1 d . . . . .
H2 H 0.6955(10) 0.4448(9) 0.480(3) 0.018(8) Uiso 1 1 d . . . . .
H7 H 0.6170(12) 0.3327(11) 0.522(4) 0.033(11) Uiso 1 1 d . . . . .
H8 H 0.6688(12) 0.3451(9) 0.478(4) 0.026(10) Uiso 1 1 d . . . . .
O1B O 0.65254(12) 0.44570(12) 0.1737(5) 0.0413(16) Uani 0.565(10) 1 d D U P A 2
O1A O 0.67210(18) 0.43054(17) 0.1968(5) 0.038(2) Uani 0.435(10) 1 d D U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 C2 2.646(3) . ?
Er1 C3 2.649(3) . ?
Er1 C11 2.614(3) . ?
Er1 C9 2.637(3) . ?
Er1 C5 2.638(3) . ?
Er1 C10 2.611(3) . ?
Er1 C13 2.607(3) . ?
Er1 C6 2.635(3) . ?
Er1 C16 2.613(3) . ?
Er1 C12 2.614(3) . ?
Er1 C14 2.631(3) . ?
Er1 C15 2.610(3) . ?
K1 C3 3.149(3) . ?
K1 C4 3.139(3) . ?
K1 C5 3.078(3) . ?
K1 C6 3.069(3) . ?
K1 O3 2.784(3) . ?
K1 O4 2.807(3) . ?
K1 C7 3.118(3) . ?
K1 C8 3.201(3) . ?
K1 O2B 2.727(7) . ?
K1 O2A 2.668(6) . ?
K1 O1B 2.738(5) . ?
K1 O1A 2.811(6) . ?
Si2 C4 1.880(3) . ?
Si2 C20 1.870(4) . ?
Si2 C22 1.871(4) . ?
Si2 C21 1.871(4) . ?
Si1 C1 1.875(3) . ?
Si1 C17 1.867(4) . ?
Si1 C18 1.863(4) . ?
Si1 C19 1.875(4) . ?
Si3 C9 1.868(3) . ?
Si3 C25 1.869(4) . ?
Si3 C24 1.870(4) . ?
Si3 C23 1.884(4) . ?
Si4 C28 1.867(4) . ?
Si4 C14 1.876(3) . ?
Si4 C26 1.878(4) . ?
Si4 C27 1.872(4) . ?
C2 C3 1.416(4) . ?
C2 C1 1.428(4) . ?
C2 H2 0.93(4) . ?
C3 C4 1.420(4) . ?
C3 H3 0.94(3) . ?
C4 C5 1.419(4) . ?
C1 C8 1.423(4) . ?
C11 H11 1.0000 . ?
C11 C10 1.406(4) . ?
C11 C12 1.411(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C9 C10 1.420(4) . ?
C9 C16 1.427(4) . ?
C5 C6 1.414(4) . ?
C5 H5 0.92(3) . ?
C10 H10 1.0000 . ?
C13 H13 1.0000 . ?
C13 C12 1.416(4) . ?
C13 C14 1.412(4) . ?
C6 C7 1.409(4) . ?
C6 H6 0.92(4) . ?
C16 H16 1.0000 . ?
C16 C15 1.423(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O3 C30 1.395(6) . ?
O3 C29 1.416(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C12 H12 1.0000 . ?
O4 C32 1.408(6) . ?
O4 C31 1.435(6) . ?
C7 C8 1.407(4) . ?
C7 H7 1.09(4) . ?
C8 H8 0.87(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14 C15 1.427(4) . ?
C15 H15 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O2B C35 1.435(9) . ?
O2B C36 1.344(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.492(7) . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.425(8) . ?
C35 O2A 1.351(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 O1B 1.359(6) . ?
C33 O1A 1.599(8) . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 O1B 1.476(8) . ?
C34 O1A 1.238(8) . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 O2A 1.535(9) . ?

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 Er1 C3 31.03(8) . . ?
C11 Er1 C2 128.11(8) . . ?
C11 Er1 C3 103.58(9) . . ?
C11 Er1 C9 59.93(9) . . ?
C11 Er1 C5 93.07(9) . . ?
C11 Er1 C6 112.05(9) . . ?
C11 Er1 C12 31.33(9) . . ?
C11 Er1 C14 81.98(10) . . ?
C9 Er1 C2 95.03(9) . . ?
C9 Er1 C3 98.82(9) . . ?
C9 Er1 C5 141.45(9) . . ?
C5 Er1 C2 80.17(9) . . ?
C5 Er1 C3 58.67(8) . . ?
C10 Er1 C2 106.18(9) . . ?
C10 Er1 C3 93.44(10) . . ?
C10 Er1 C11 31.22(9) . . ?
C10 Er1 C9 31.40(9) . . ?
C10 Er1 C5 113.20(9) . . ?
C10 Er1 C6 139.94(9) . . ?
C10 Er1 C16 59.46(9) . . ?
C10 Er1 C12 59.89(9) . . ?
C10 Er1 C14 91.22(9) . . ?
C13 Er1 C2 171.49(9) . . ?
C13 Er1 C3 152.82(9) . . ?
C13 Er1 C11 60.20(10) . . ?
C13 Er1 C9 91.29(10) . . ?
C13 Er1 C5 98.37(9) . . ?
C13 Er1 C10 82.14(10) . . ?
C13 Er1 C6 86.82(10) . . ?
C13 Er1 C16 81.31(10) . . ?
C13 Er1 C12 31.47(9) . . ?
C13 Er1 C14 31.28(10) . . ?
C13 Er1 C15 59.49(10) . . ?
C6 Er1 C2 87.76(9) . . ?
C6 Er1 C3 79.39(9) . . ?
C6 Er1 C9 171.32(9) . . ?
C6 Er1 C5 31.11(9) . . ?
C16 Er1 C2 101.22(9) . . ?
C16 Er1 C3 119.46(9) . . ?
C16 Er1 C11 80.37(9) . . ?
C16 Er1 C9 31.54(8) . . ?
C16 Er1 C5 172.66(9) . . ?
C16 Er1 C6 155.46(9) . . ?
C16 Er1 C12 88.78(10) . . ?
C16 Er1 C14 60.71(9) . . ?
C12 Er1 C2 155.57(9) . . ?
C12 Er1 C3 125.23(9) . . ?
C12 Er1 C9 81.83(10) . . ?
C12 Er1 C5 87.26(10) . . ?
C12 Er1 C6 92.23(10) . . ?
C12 Er1 C14 59.97(10) . . ?
C14 Er1 C2 144.07(9) . . ?
C14 Er1 C3 174.43(11) . . ?
C14 Er1 C9 83.62(9) . . ?
C14 Er1 C5 121.95(9) . . ?
C14 Er1 C6 98.94(9) . . ?
C15 Er1 C2 119.18(9) . . ?
C15 Er1 C3 146.60(9) . . ?
C15 Er1 C11 89.03(10) . . ?
C15 Er1 C9 60.77(9) . . ?
C15 Er1 C5 152.70(9) . . ?
C15 Er1 C10 81.44(9) . . ?
C15 Er1 C6 124.66(9) . . ?
C15 Er1 C16 31.62(9) . . ?
C15 Er1 C12 80.49(10) . . ?
C15 Er1 C14 31.60(9) . . ?
C3 K1 C8 64.75(8) . . ?
C4 K1 C3 26.11(7) . . ?
C4 K1 C8 72.26(8) . . ?
C5 K1 C3 49.14(7) . . ?
C5 K1 C4 26.37(7) . . ?
C5 K1 C7 49.91(8) . . ?
C5 K1 C8 66.04(8) . . ?
C6 K1 C3 65.73(8) . . ?
C6 K1 C4 50.00(7) . . ?
C6 K1 C5 26.59(7) . . ?
C6 K1 C7 26.31(8) . . ?
C6 K1 C8 49.04(8) . . ?
O3 K1 C3 128.93(9) . . ?
O3 K1 C4 103.45(9) . . ?
O3 K1 C5 80.10(9) . . ?
O3 K1 C6 70.17(8) . . ?
O3 K1 O4 60.64(9) . . ?
O3 K1 C7 80.38(9) . . ?
O3 K1 C8 103.34(9) . . ?
O3 K1 O1A 142.19(15) . . ?
O4 K1 C3 123.93(8) . . ?
O4 K1 C4 109.65(8) . . ?
O4 K1 C5 108.22(8) . . ?
O4 K1 C6 119.30(9) . . ?
O4 K1 C7 139.41(9) . . ?
O4 K1 C8 163.98(9) . . ?
O4 K1 O1A 98.84(15) . . ?
C7 K1 C3 71.49(8) . . ?
C7 K1 C4 66.67(8) . . ?
C7 K1 C8 25.68(8) . . ?
O2B K1 C3 145.2(3) . . ?
O2B K1 C4 170.2(3) . . ?
O2B K1 C5 155.12(15) . . ?
O2B K1 C6 128.97(17) . . ?
O2B K1 O3 83.8(2) . . ?
O2B K1 O4 79.6(3) . . ?
O2B K1 C7 108.7(2) . . ?
O2B K1 C8 99.8(3) . . ?
O2B K1 O1B 63.79(18) . . ?
O2A K1 C3 129.2(2) . . ?
O2A K1 C4 152.9(2) . . ?
O2A K1 C5 148.87(17) . . ?
O2A K1 C6 123.26(15) . . ?
O2A K1 O3 96.1(2) . . ?
O2A K1 O4 96.2(2) . . ?
O2A K1 C7 98.96(17) . . ?
O2A K1 C8 85.2(2) . . ?
O2A K1 O1A 52.13(19) . . ?
O1B K1 C3 93.04(13) . . ?
O1B K1 C4 113.56(13) . . ?
O1B K1 C5 139.92(13) . . ?
O1B K1 C6 156.61(13) . . ?
O1B K1 O3 133.23(14) . . ?
O1B K1 O4 80.09(13) . . ?
O1B K1 C7 139.90(12) . . ?
O1B K1 C8 114.23(12) . . ?
O1A K1 C3 88.80(14) . . ?
O1A K1 C4 113.70(14) . . ?
O1A K1 C5 137.69(14) . . ?
O1A K1 C6 141.36(14) . . ?
O1A K1 C7 120.11(15) . . ?
O1A K1 C8 94.60(15) . . ?
C20 Si2 C4 111.56(14) . . ?
C20 Si2 C21 109.1(2) . . ?
C22 Si2 C4 111.54(14) . . ?
C22 Si2 C20 107.49(18) . . ?
C22 Si2 C21 107.1(2) . . ?
C21 Si2 C4 109.84(16) . . ?
C1 Si1 C19 110.79(14) . . ?
C17 Si1 C1 112.43(16) . . ?
C17 Si1 C19 108.3(2) . . ?
C18 Si1 C1 109.65(15) . . ?
C18 Si1 C17 106.92(17) . . ?
C18 Si1 C19 108.6(2) . . ?
C9 Si3 C25 109.45(14) . . ?
C9 Si3 C24 111.74(15) . . ?
C9 Si3 C23 111.51(15) . . ?
C25 Si3 C24 107.24(16) . . ?
C25 Si3 C23 107.17(18) . . ?
C24 Si3 C23 109.5(2) . . ?
C28 Si4 C14 109.13(16) . . ?
C28 Si4 C26 108.28(19) . . ?
C28 Si4 C27 107.2(2) . . ?
C14 Si4 C26 112.08(16) . . ?
C27 Si4 C14 112.58(16) . . ?
C27 Si4 C26 107.33(19) . . ?
Er1 C2 K1 98.47(8) . . ?
Er1 C2 H2 131(2) . . ?
K1 C2 H2 130(2) . . ?
C3 C2 Er1 74.59(18) . . ?
C3 C2 K1 74.38(17) . . ?
C3 C2 C1 136.9(3) . . ?
C3 C2 H2 107(2) . . ?
C1 C2 Er1 76.25(17) . . ?
C1 C2 K1 79.39(17) . . ?
C1 C2 H2 116(2) . . ?
Er1 C3 K1 100.17(9) . . ?
Er1 C3 H3 130(2) . . ?
K1 C3 H3 130(2) . . ?
C2 C3 Er1 74.39(17) . . ?
C2 C3 K1 79.95(18) . . ?
C2 C3 C4 137.1(3) . . ?
C2 C3 H3 109(2) . . ?
C4 C3 Er1 75.15(17) . . ?
C4 C3 K1 76.56(17) . . ?
C4 C3 H3 113(2) . . ?
Er1 C4 K1 100.04(8) . . ?
Si2 C4 Er1 135.32(15) . . ?
Si2 C4 K1 124.60(13) . . ?
C3 C4 Er1 73.85(16) . . ?
C3 C4 K1 77.33(18) . . ?
C3 C4 Si2 114.6(2) . . ?
C5 C4 Er1 73.40(16) . . ?
C5 C4 K1 74.43(17) . . ?
C5 C4 Si2 113.8(2) . . ?
C5 C4 C3 131.6(3) . . ?
Er1 C1 K1 96.26(8) . . ?
Si1 C1 Er1 134.99(15) . . ?
Si1 C1 K1 128.69(14) . . ?
C2 C1 Er1 72.74(17) . . ?
C2 C1 K1 75.22(16) . . ?
C2 C1 Si1 116.4(2) . . ?
C8 C1 Er1 73.56(18) . . ?
C8 C1 K1 74.52(17) . . ?
C8 C1 Si1 112.4(2) . . ?
C8 C1 C2 131.2(3) . . ?
Er1 C11 H11 109.9 . . ?
C10 C11 Er1 74.27(17) . . ?
C10 C11 H11 109.9 . . ?
C10 C11 C12 135.5(3) . . ?
C12 C11 Er1 74.34(18) . . ?
C12 C11 H11 109.9 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C9 Er1 135.59(15) . . ?
C10 C9 Er1 73.29(17) . . ?
C10 C9 Si3 113.0(2) . . ?
C10 C9 C16 131.0(3) . . ?
C16 C9 Er1 73.31(16) . . ?
C16 C9 Si3 116.0(2) . . ?
Er1 C5 K1 102.24(9) . . ?
Er1 C5 H5 132(2) . . ?
K1 C5 H5 126(2) . . ?
C4 C5 Er1 75.56(16) . . ?
C4 C5 K1 79.20(17) . . ?
C4 C5 H5 114(2) . . ?
C6 C5 Er1 74.34(16) . . ?
C6 C5 K1 76.32(17) . . ?
C6 C5 C4 135.7(3) . . ?
C6 C5 H5 110(2) . . ?
Er1 C10 H10 109.8 . . ?
C11 C10 Er1 74.51(17) . . ?
C11 C10 C9 136.2(3) . . ?
C11 C10 H10 109.8 . . ?
C9 C10 Er1 75.31(17) . . ?
C9 C10 H10 109.8 . . ?
Er1 C13 H13 110.1 . . ?
C12 C13 Er1 74.54(18) . . ?
C12 C13 H13 110.1 . . ?
C14 C13 Er1 75.30(18) . . ?
C14 C13 H13 110.1 . . ?
C14 C13 C12 135.9(3) . . ?
Er1 C6 K1 102.56(9) . . ?
Er1 C6 H6 129(2) . . ?
K1 C6 H6 128(2) . . ?
C5 C6 Er1 74.55(16) . . ?
C5 C6 K1 77.09(17) . . ?
C5 C6 H6 114(2) . . ?
C7 C6 Er1 75.25(17) . . ?
C7 C6 K1 78.81(18) . . ?
C7 C6 C5 135.7(3) . . ?
C7 C6 H6 110(2) . . ?
Er1 C16 H16 108.8 . . ?
C9 C16 Er1 75.15(16) . . ?
C9 C16 H16 108.8 . . ?
C15 C16 Er1 74.08(16) . . ?
C15 C16 C9 137.3(3) . . ?
C15 C16 H16 108.8 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C30 O3 K1 120.3(3) . . ?
C30 O3 C29 112.7(4) . . ?
C29 O3 K1 124.5(3) . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Er1 C12 H12 109.7 . . ?
C11 C12 Er1 74.33(18) . . ?
C11 C12 C13 135.7(3) . . ?
C11 C12 H12 109.7 . . ?
C13 C12 Er1 73.99(18) . . ?
C13 C12 H12 109.7 . . ?
C32 O4 K1 122.3(3) . . ?
C32 O4 C31 113.3(4) . . ?
C31 O4 K1 107.0(3) . . ?
Er1 C7 K1 100.86(9) . . ?
Er1 C7 H7 127(2) . . ?
K1 C7 H7 132(2) . . ?
C6 C7 Er1 73.86(17) . . ?
C6 C7 K1 74.89(18) . . ?
C6 C7 H7 112(2) . . ?
C8 C7 Er1 75.13(17) . . ?
C8 C7 K1 80.46(19) . . ?
C8 C7 C6 135.4(3) . . ?
C8 C7 H7 112(2) . . ?
Er1 C8 K1 98.52(9) . . ?
Er1 C8 H8 131(3) . . ?
K1 C8 H8 129(3) . . ?
C1 C8 Er1 75.64(17) . . ?
C1 C8 K1 80.13(18) . . ?
C1 C8 H8 119(3) . . ?
C7 C8 Er1 74.19(17) . . ?
C7 C8 K1 73.86(18) . . ?
C7 C8 C1 136.2(3) . . ?
C7 C8 H8 105(3) . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C14 Er1 134.95(17) . . ?
C13 C14 Er1 73.42(18) . . ?
C13 C14 Si4 115.6(2) . . ?
C13 C14 C15 131.4(3) . . ?
C15 C14 Er1 73.39(17) . . ?
C15 C14 Si4 113.0(2) . . ?
Er1 C15 H15 109.2 . . ?
C16 C15 Er1 74.30(16) . . ?
C16 C15 C14 136.8(3) . . ?
C16 C15 H15 109.2 . . ?
C14 C15 Er1 75.01(17) . . ?
C14 C15 H15 109.2 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C35 O2B K1 114.6(5) . . ?
C36 O2B K1 118.3(5) . . ?
C36 O2B C35 113.0(7) . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
K1 C31 H31A 158.7 . . ?
K1 C31 H31B 81.8 . . ?
O4 C31 K1 49.9(2) . . ?
O4 C31 H31A 108.8 . . ?
O4 C31 H31B 108.8 . . ?
O4 C31 C30 113.8(4) . . ?
H31A C31 H31B 107.7 . . ?
C30 C31 K1 85.0(2) . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
O2B C35 H35C 107.1 . . ?
O2B C35 H35D 107.1 . . ?
H35C C35 H35D 106.8 . . ?
H35A C35 H35B 108.1 . . ?
C34 C35 O2B 120.8(5) . . ?
C34 C35 H35C 107.1 . . ?
C34 C35 H35D 107.1 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
O2A C35 H35A 109.6 . . ?
O2A C35 H35B 109.6 . . ?
O2A C35 C34 110.5(5) . . ?
O3 C30 C31 108.6(4) . . ?
O3 C30 H30A 110.0 . . ?
O3 C30 H30B 110.0 . . ?
C31 C30 H30A 110.0 . . ?
C31 C30 H30B 110.0 . . ?
H30A C30 H30B 108.3 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1B C33 H33D 109.5 . . ?
O1B C33 H33E 109.5 . . ?
O1B C33 H33F 109.5 . . ?
O1A C33 H33A 109.5 . . ?
O1A C33 H33B 109.5 . . ?
O1A C33 H33C 109.5 . . ?
C35 C34 H34C 107.5 . . ?
C35 C34 H34D 107.5 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C35 C34 O1B 119.3(4) . . ?
H34C C34 H34D 107.0 . . ?
H34A C34 H34B 107.6 . . ?
O1B C34 H34C 107.5 . . ?
O1B C34 H34D 107.5 . . ?
O1A C34 C35 114.2(5) . . ?
O1A C34 H34A 108.7 . . ?
O1A C34 H34B 108.7 . . ?
O2B C36 H36D 109.5 . . ?
O2B C36 H36E 109.5 . . ?
O2B C36 H36F 109.5 . . ?
H36D C36 H36E 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2A C36 H36A 109.5 . . ?
O2A C36 H36B 109.5 . . ?
O2A C36 H36C 109.5 . . ?
C35 O2A K1 121.9(4) . . ?
C35 O2A C36 106.7(6) . . ?
C36 O2A K1 113.3(4) . . ?
C33 O1B K1 117.0(4) . . ?
C33 O1B C34 111.5(5) . . ?
C34 O1B K1 112.4(3) . . ?
C33 O1A K1 104.6(4) . . ?
C34 O1A K1 118.5(5) . . ?
C34 O1A C33 110.8(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 C2 C3 K1 -103.63(7) . . . . ?
Er1 C2 C3 C4 -46.2(4) . . . . ?
Er1 C2 C1 K1 101.54(6) . . . . ?
Er1 C2 C1 Si1 -132.2(2) . . . . ?
Er1 C2 C1 C8 48.3(3) . . . . ?
Er1 C3 C4 K1 -104.54(7) . . . . ?
Er1 C3 C4 Si2 132.97(18) . . . . ?
Er1 C3 C4 C5 -49.1(3) . . . . ?
Er1 C4 C5 K1 -105.78(7) . . . . ?
Er1 C4 C5 C6 -48.5(4) . . . . ?
Er1 C1 C8 K1 101.52(7) . . . . ?
Er1 C1 C8 C7 47.7(4) . . . . ?
Er1 C11 C10 C9 -48.0(4) . . . . ?
Er1 C11 C12 C13 45.8(4) . . . . ?
Er1 C9 C10 C11 47.7(4) . . . . ?
Er1 C9 C16 C15 -45.1(4) . . . . ?
Er1 C5 C6 K1 -107.15(7) . . . . ?
Er1 C5 C6 C7 -48.5(4) . . . . ?
Er1 C13 C12 C11 -45.9(4) . . . . ?
Er1 C13 C14 Si4 -132.4(2) . . . . ?
Er1 C13 C14 C15 48.6(4) . . . . ?
Er1 C6 C7 K1 -106.34(7) . . . . ?
Er1 C6 C7 C8 -47.6(4) . . . . ?
Er1 C16 C15 C14 -46.2(4) . . . . ?
Er1 C7 C8 K1 -104.02(7) . . . . ?
Er1 C7 C8 C1 -48.1(4) . . . . ?
Er1 C14 C15 C16 46.0(4) . . . . ?
K1 C2 C3 Er1 103.63(7) . . . . ?
K1 C2 C3 C4 57.5(4) . . . . ?
K1 C2 C1 Er1 -101.54(6) . . . . ?
K1 C2 C1 Si1 126.22(19) . . . . ?
K1 C2 C1 C8 -53.3(3) . . . . ?
K1 C3 C4 Er1 104.54(7) . . . . ?
K1 C3 C4 Si2 -122.49(18) . . . . ?
K1 C3 C4 C5 55.4(3) . . . . ?
K1 C4 C5 Er1 105.78(7) . . . . ?
K1 C4 C5 C6 57.3(4) . . . . ?
K1 C1 C8 Er1 -101.52(7) . . . . ?
K1 C1 C8 C7 -53.9(4) . . . . ?
K1 C5 C6 Er1 107.15(7) . . . . ?
K1 C5 C6 C7 58.6(4) . . . . ?
K1 C6 C7 Er1 106.34(7) . . . . ?
K1 C6 C7 C8 58.8(4) . . . . ?
K1 O3 C30 C31 -23.9(5) . . . . ?
K1 O4 C31 C30 -60.3(4) . . . . ?
K1 C7 C8 Er1 104.02(7) . . . . ?
K1 C7 C8 C1 55.9(4) . . . . ?
K1 O2B C35 C34 -17.7(10) . . . . ?
K1 C31 C30 O3 16.2(4) . . . . ?
Si2 C4 C5 Er1 -132.80(18) . . . . ?
Si2 C4 C5 K1 121.42(17) . . . . ?
Si2 C4 C5 C6 178.7(3) . . . . ?
Si1 C1 C8 Er1 132.50(18) . . . . ?
Si1 C1 C8 K1 -125.98(18) . . . . ?
Si1 C1 C8 C7 -179.8(3) . . . . ?
Si3 C9 C10 Er1 133.07(19) . . . . ?
Si3 C9 C10 C11 -179.2(3) . . . . ?
Si3 C9 C16 Er1 -133.1(2) . . . . ?
Si3 C9 C16 C15 -178.3(3) . . . . ?
Si4 C14 C15 Er1 132.4(2) . . . . ?
Si4 C14 C15 C16 178.4(3) . . . . ?
C2 C3 C4 Er1 46.0(4) . . . . ?
C2 C3 C4 K1 -58.6(4) . . . . ?
C2 C3 C4 Si2 178.9(3) . . . . ?
C2 C3 C4 C5 -3.1(6) . . . . ?
C2 C1 C8 Er1 -48.0(3) . . . . ?
C2 C1 C8 K1 53.5(3) . . . . ?
C2 C1 C8 C7 -0.3(7) . . . . ?
C3 C2 C1 Er1 -48.5(4) . . . . ?
C3 C2 C1 K1 53.0(4) . . . . ?
C3 C2 C1 Si1 179.2(3) . . . . ?
C3 C2 C1 C8 -0.3(7) . . . . ?
C3 C4 C5 Er1 49.3(3) . . . . ?
C3 C4 C5 K1 -56.5(3) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C4 C5 C6 Er1 48.8(4) . . . . ?
C4 C5 C6 K1 -58.3(4) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C1 C2 C3 Er1 49.0(4) . . . . ?
C1 C2 C3 K1 -54.6(4) . . . . ?
C1 C2 C3 C4 2.8(7) . . . . ?
C20 Si2 C4 Er1 59.0(3) . . . . ?
C20 Si2 C4 K1 -123.97(18) . . . . ?
C20 Si2 C4 C3 -32.7(3) . . . . ?
C20 Si2 C4 C5 149.0(2) . . . . ?
C9 C16 C15 Er1 45.4(4) . . . . ?
C9 C16 C15 C14 -0.8(7) . . . . ?
C5 C6 C7 Er1 48.3(4) . . . . ?
C5 C6 C7 K1 -58.0(4) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C10 C11 C12 Er1 -46.6(4) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C10 C9 C16 Er1 48.9(3) . . . . ?
C10 C9 C16 C15 3.7(6) . . . . ?
C13 C14 C15 Er1 -48.6(4) . . . . ?
C13 C14 C15 C16 -2.6(7) . . . . ?
C6 C7 C8 Er1 47.2(4) . . . . ?
C6 C7 C8 K1 -56.8(4) . . . . ?
C6 C7 C8 C1 -0.9(7) . . . . ?
C16 C9 C10 Er1 -48.9(3) . . . . ?
C16 C9 C10 C11 -1.2(6) . . . . ?
C22 Si2 C4 Er1 -61.3(2) . . . . ?
C22 Si2 C4 K1 115.81(18) . . . . ?
C22 Si2 C4 C3 -152.9(2) . . . . ?
C22 Si2 C4 C5 28.8(3) . . . . ?
C25 Si3 C9 Er1 156.99(18) . . . . ?
C25 Si3 C9 C10 67.8(3) . . . . ?
C25 Si3 C9 C16 -110.6(2) . . . . ?
C12 C11 C10 Er1 46.6(4) . . . . ?
C12 C11 C10 C9 -1.4(7) . . . . ?
C12 C13 C14 Er1 -48.2(4) . . . . ?
C12 C13 C14 Si4 179.4(3) . . . . ?
C12 C13 C14 C15 0.5(7) . . . . ?
O4 C31 C30 O3 58.0(6) . . . . ?
C28 Si4 C14 Er1 174.4(2) . . . . ?
C28 Si4 C14 C13 -93.8(3) . . . . ?
C28 Si4 C14 C15 85.3(3) . . . . ?
C17 Si1 C1 Er1 24.4(3) . . . . ?
C17 Si1 C1 K1 -152.09(18) . . . . ?
C17 Si1 C1 C2 116.0(3) . . . . ?
C17 Si1 C1 C8 -64.4(3) . . . . ?
C14 C13 C12 Er1 48.4(4) . . . . ?
C14 C13 C12 C11 2.5(7) . . . . ?
C26 Si4 C14 Er1 -65.7(3) . . . . ?
C26 Si4 C14 C13 26.1(3) . . . . ?
C26 Si4 C14 C15 -154.8(3) . . . . ?
C21 Si2 C4 Er1 -179.9(2) . . . . ?
C21 Si2 C4 K1 -2.8(2) . . . . ?
C21 Si2 C4 C3 88.5(3) . . . . ?
C21 Si2 C4 C5 -89.8(3) . . . . ?
C18 Si1 C1 Er1 143.2(2) . . . . ?
C18 Si1 C1 K1 -33.3(2) . . . . ?
C18 Si1 C1 C2 -125.2(3) . . . . ?
C18 Si1 C1 C8 54.4(3) . . . . ?
C27 Si4 C14 Er1 55.4(3) . . . . ?
C27 Si4 C14 C13 147.2(3) . . . . ?
C27 Si4 C14 C15 -33.7(3) . . . . ?
C24 Si3 C9 Er1 38.4(3) . . . . ?
C24 Si3 C9 C10 -50.9(3) . . . . ?
C24 Si3 C9 C16 130.8(3) . . . . ?
C23 Si3 C9 Er1 -84.6(3) . . . . ?
C23 Si3 C9 C10 -173.8(3) . . . . ?
C23 Si3 C9 C16 7.8(3) . . . . ?
C19 Si1 C1 Er1 -97.0(3) . . . . ?
C19 Si1 C1 K1 86.6(3) . . . . ?
C19 Si1 C1 C2 -5.3(3) . . . . ?
C19 Si1 C1 C8 174.3(3) . . . . ?
O2B C35 C34 O1B -7.6(10) . . . . ?
C32 O4 C31 K1 137.9(4) . . . . ?
C32 O4 C31 C30 77.5(5) . . . . ?
C35 C34 O1B K1 28.3(7) . . . . ?
C35 C34 O1B C33 161.8(5) . . . . ?
C35 C34 O1A K1 -38.1(7) . . . . ?
C35 C34 O1A C33 -158.9(5) . . . . ?
C29 O3 C30 C31 173.2(4) . . . . ?
C34 C35 O2A K1 37.8(8) . . . . ?
C34 C35 O2A C36 170.1(5) . . . . ?
C36 O2B C35 C34 -157.2(7) . . . . ?
O2A C35 C34 O1A 2.4(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.995(6)
2 0.005(6)

####################################################################### 
# 
# 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_cqw20220925_3x_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2262230'
loop_
_audit_author_name
_audit_author_address
'QiWei Chen'
;University
China
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;
_audit_creation_date             2022-12-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H64 Er Si6, C22 H46 K O11, C4 H10 O2'
_chemical_formula_sum            'C60 H120 Er K O13 Si6'
_chemical_formula_weight         1424.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.9662(7)
_cell_length_b                   22.897(3)
_cell_length_c                   33.0980(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.914(4)
_cell_angle_gamma                90
_cell_volume                     7525.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9086
_cell_measurement_temperature    102.99
_cell_measurement_theta_max      27.547
_cell_measurement_theta_min      2.470
_shelx_estimated_absorpt_T_max   0.778
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1441 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.5806.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3020
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            69113
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.272
_diffrn_ambient_temperature      102.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13685
_reflns_number_total             17217
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         17217
_refine_ls_number_restraints     438
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+10.9352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1028
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O9-C51B
 1.4 with sigma of 0.01
 C50B-C51B
 1.5 with sigma of 0.01
 C51B-C52
 2.35 with sigma of 0.01
 O11-C56A \\sim O11-C56B
 with sigma of 0.02
 O11-C56B \\sim O11-C56A
 with sigma of 0.02
3. Rigid bond restraints
 C51A, C50A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 O7, C50A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
C57 \\sim O12 \\sim C60 \\sim C59 \\sim C58 \\sim O13: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C60 \\sim C59 \\sim C58 \\sim C57: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Uanis(O7) \\sim Ueq, Uanis(C50A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C51A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C60) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
5. Others
 Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C51B)=Sof(H51C)=Sof(H51D)=1-FVAR(1)
 Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(C50A)=Sof(H50A)=Sof(H50B)=FVAR(1)
 Sof(C56B)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(2)
 Sof(C56A)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C16(H16), C5(H5), C4(H4), C12(H12), C8(H8), C10(H10), C15(H15), C7(H7)
6.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C43(H43A,H43B), C44(H44A,H44B), C39(H39A,H39B), C46(H46A,
 H46B), C42(H42A,H42B), C41(H41A,H41B), C48(H48A,H48B), C45(H45A,H45B),
 C49(H49A,H49B), C35(H35A,H35B), C38(H38A,H38B), C47(H47A,H47B), C36(H36A,H36B),
  C37(H37A,H37B), C52(H52A,H52B), C51A(H51A,H51B), C50A(H50A,H50B), C55(H55A,
 H55B), C54(H54A,H54B), C50B(H50C,H50D), C51B(H51C,H51D), C58(H58A,H58B),
 C59(H59B,H59A)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C13(H13)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C23(H23A,H23B,
 H23C), C29(H29A,H29B,H29C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C28(H28A,H28B,H28C), C20(H20A,H20B,H20C),
 C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C31(H31A,H31B,H31C), C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C53(H53A,
 H53B,H53C), C60(H60A,H60B,H60C), C57(H57A,H57B,H57C), C56A(H56A,H56B,H56C),
 C56B(H56D,H56E,H56F)
;
_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
Er1 Er 0.17708(2) 0.78054(2) 0.30704(2) 0.01592(5) Uani 1 1 d . . . . .
K1 K -0.03592(8) 0.83575(4) 0.05476(2) 0.02531(17) Uani 1 1 d . . . . .
Si3 Si 0.41568(10) 0.62658(4) 0.31534(3) 0.0206(2) Uani 1 1 d . . . . .
Si1 Si -0.08275(10) 0.77920(5) 0.40357(3) 0.0224(2) Uani 1 1 d . . . . .
Si5 Si 0.43789(10) 0.86106(4) 0.22877(3) 0.0224(2) Uani 1 1 d . . . . .
Si6 Si -0.06352(10) 0.65245(4) 0.23722(3) 0.0232(2) Uani 1 1 d . . . . .
Si4 Si -0.01720(10) 0.94565(4) 0.28569(3) 0.0236(2) Uani 1 1 d . . . . .
Si2 Si 0.37055(11) 0.90578(5) 0.39091(3) 0.0257(2) Uani 1 1 d . . . . .
O4 O 0.0465(3) 0.83592(12) -0.02393(7) 0.0313(6) Uani 1 1 d . U . . .
O3 O 0.1714(3) 0.91302(12) 0.03545(7) 0.0293(6) Uani 1 1 d . U . . .
O5 O -0.1889(3) 0.77693(12) -0.00761(8) 0.0326(6) Uani 1 1 d . U . . .
O2 O 0.1294(3) 0.89122(11) 0.11724(7) 0.0286(6) Uani 1 1 d . U . . .
O8 O -0.4379(3) 0.93865(13) -0.04004(8) 0.0351(6) Uani 1 1 d . U . . .
O1 O -0.1041(3) 0.83492(14) 0.13515(8) 0.0392(7) Uani 1 1 d . U . . .
O6 O -0.2256(3) 0.75651(14) 0.07561(8) 0.0417(7) Uani 1 1 d . U . . .
C11 C 0.2722(3) 0.83237(15) 0.24321(9) 0.0186(7) Uani 1 1 d . U . . .
C16 C -0.0452(3) 0.82711(15) 0.27489(9) 0.0196(7) Uani 1 1 d . U . . .
H16 H -0.1065 0.8360 0.2965 0.024 Uiso 1 1 calc R U . . .
C5 C 0.4108(3) 0.74171(15) 0.33969(9) 0.0177(6) Uani 1 1 d . U . . .
H5 H 0.4774 0.7405 0.3188 0.021 Uiso 1 1 calc R U . . .
C9 C 0.0529(3) 0.87258(15) 0.27314(9) 0.0193(7) Uani 1 1 d . U . . .
C6 C 0.3285(3) 0.69103(15) 0.33656(10) 0.0193(7) Uani 1 1 d . U . . .
C4 C 0.3986(3) 0.79977(15) 0.35424(10) 0.0196(7) Uani 1 1 d . U . . .
H4 H 0.4594 0.8262 0.3401 0.024 Uiso 1 1 calc R U . . .
C2 C 0.1682(3) 0.82041(15) 0.38291(9) 0.0186(7) Uani 1 1 d . U . . .
H2 H 0.1277 0.8531 0.3947 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2578(3) 0.77159(15) 0.23375(9) 0.0200(7) Uani 1 1 d . U . . .
H12 H 0.3484 0.7526 0.2351 0.024 Uiso 1 1 calc R U . . .
C14 C 0.0236(3) 0.72537(15) 0.24603(10) 0.0201(7) Uani 1 1 d . U . . .
C8 C 0.0954(3) 0.71368(15) 0.36446(9) 0.0190(7) Uani 1 1 d . U . . .
H8 H 0.0046 0.6972 0.3557 0.023 Uiso 1 1 calc R U . . .
C13 C 0.1569(3) 0.72861(15) 0.23439(10) 0.0190(7) Uani 1 1 d . U . . .
H13 H 0.1859 0.6922 0.2244 0.023 Uiso 1 1 calc R U . . .
C1 C 0.0814(3) 0.77116(15) 0.38042(9) 0.0183(7) Uani 1 1 d . U . . .
O9 O -0.4472(3) 0.99040(15) 0.10434(8) 0.0452(8) Uani 1 1 d D U . . .
C10 C 0.1844(3) 0.87311(15) 0.25945(9) 0.0187(7) Uani 1 1 d . U . . .
H10 H 0.2389 0.9045 0.2741 0.022 Uiso 1 1 calc R U . . .
C15 C -0.0583(3) 0.76768(15) 0.26333(10) 0.0201(7) Uani 1 1 d . U . . .
H15 H -0.1239 0.7478 0.2800 0.024 Uiso 1 1 calc R U . . .
C7 C 0.1963(3) 0.68074(15) 0.34731(9) 0.0204(7) Uani 1 1 d . U . . .
H7 H 0.1538 0.6487 0.3301 0.024 Uiso 1 1 calc R U . . .
O7 O -0.2510(3) 0.92071(14) 0.05686(10) 0.0506(8) Uani 1 1 d . U . . .
C3 C 0.2999(3) 0.83348(15) 0.37229(10) 0.0199(7) Uani 1 1 d . U . . .
C18 C -0.2320(4) 0.7737(2) 0.36550(12) 0.0344(9) Uani 1 1 d . . . . .
H18A H -0.2369 0.8087 0.3483 0.052 Uiso 1 1 calc R U . . .
H18B H -0.3142 0.7706 0.3796 0.052 Uiso 1 1 calc R U . . .
H18C H -0.2230 0.7391 0.3486 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4805(4) 0.64222(18) 0.26491(11) 0.0299(8) Uani 1 1 d . . . . .
H24A H 0.4046 0.6503 0.2449 0.045 Uiso 1 1 calc R U . . .
H24B H 0.5304 0.6083 0.2562 0.045 Uiso 1 1 calc R U . . .
H24C H 0.5404 0.6762 0.2673 0.045 Uiso 1 1 calc R U . . .
C25 C 0.3028(4) 0.56095(16) 0.31053(12) 0.0297(8) Uani 1 1 d . . . . .
H25A H 0.2700 0.5521 0.3369 0.045 Uiso 1 1 calc R U . . .
H25B H 0.3533 0.5274 0.3014 0.045 Uiso 1 1 calc R U . . .
H25C H 0.2261 0.5690 0.2908 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5645(4) 0.60437(18) 0.35054(12) 0.0329(9) Uani 1 1 d . . . . .
H23A H 0.6220 0.6384 0.3568 0.049 Uiso 1 1 calc R U . . .
H23B H 0.6160 0.5743 0.3375 0.049 Uiso 1 1 calc R U . . .
H23C H 0.5331 0.5887 0.3756 0.049 Uiso 1 1 calc R U . . .
C29 C 0.5847(4) 0.82870(19) 0.25944(13) 0.0350(9) Uani 1 1 d . . . . .
H29A H 0.5878 0.8436 0.2873 0.053 Uiso 1 1 calc R U . . .
H29B H 0.6679 0.8394 0.2475 0.053 Uiso 1 1 calc R U . . .
H29C H 0.5757 0.7861 0.2597 0.053 Uiso 1 1 calc R U . . .
C34 C -0.2253(4) 0.66050(18) 0.20394(11) 0.0309(9) Uani 1 1 d . . . . .
H34A H -0.2795 0.6918 0.2145 0.046 Uiso 1 1 calc R U . . .
H34B H -0.2757 0.6237 0.2037 0.046 Uiso 1 1 calc R U . . .
H34C H -0.2049 0.6702 0.1763 0.046 Uiso 1 1 calc R U . . .
C40 C -0.0522(4) 0.81944(19) -0.05573(11) 0.0330(9) Uani 1 1 d . U . . .
H40A H -0.0084 0.8120 -0.0810 0.040 Uiso 1 1 calc R U . . .
H40B H -0.1186 0.8513 -0.0610 0.040 Uiso 1 1 calc R U . . .
C30 C 0.4504(4) 0.94258(18) 0.23087(13) 0.0349(9) Uani 1 1 d . . . . .
H30A H 0.3761 0.9597 0.2135 0.052 Uiso 1 1 calc R U . . .
H30B H 0.5364 0.9549 0.2213 0.052 Uiso 1 1 calc R U . . .
H30C H 0.4454 0.9557 0.2589 0.052 Uiso 1 1 calc R U . . .
C43 C 0.2726(4) 0.92246(19) 0.06768(11) 0.0312(8) Uani 1 1 d . U . . .
H43A H 0.3343 0.9539 0.0603 0.037 Uiso 1 1 calc R U . . .
H43B H 0.3260 0.8864 0.0729 0.037 Uiso 1 1 calc R U . . .
C44 C 0.2061(4) 0.93963(17) 0.10528(11) 0.0294(8) Uani 1 1 d . U . . .
H44A H 0.2753 0.9503 0.1273 0.035 Uiso 1 1 calc R U . . .
H44B H 0.1467 0.9738 0.0995 0.035 Uiso 1 1 calc R U . . .
C39 C -0.1214(4) 0.7652(2) -0.04295(12) 0.0372(10) Uani 1 1 d . U . . .
H39A H -0.1872 0.7519 -0.0651 0.045 Uiso 1 1 calc R U . . .
H39B H -0.0543 0.7338 -0.0372 0.045 Uiso 1 1 calc R U . . .
C32 C -0.1083(4) 0.61862(18) 0.28571(11) 0.0338(9) Uani 1 1 d . . . . .
H32A H -0.0258 0.6087 0.3025 0.051 Uiso 1 1 calc R U . . .
H32B H -0.1613 0.5831 0.2797 0.051 Uiso 1 1 calc R U . . .
H32C H -0.1614 0.6464 0.3003 0.051 Uiso 1 1 calc R U . . .
C46 C 0.0010(4) 0.84664(19) 0.16627(11) 0.0323(9) Uani 1 1 d . U . . .
H46A H 0.0645 0.8134 0.1690 0.039 Uiso 1 1 calc R U . . .
H46B H -0.0375 0.8524 0.1926 0.039 Uiso 1 1 calc R U . . .
C33 C 0.0416(4) 0.59954(18) 0.21048(13) 0.0369(10) Uani 1 1 d . . . . .
H33A H 0.0604 0.6157 0.1841 0.055 Uiso 1 1 calc R U . . .
H33B H -0.0072 0.5626 0.2064 0.055 Uiso 1 1 calc R U . . .
H33C H 0.1266 0.5927 0.2269 0.055 Uiso 1 1 calc R U . . .
C28 C 0.1158(4) 1.00300(17) 0.29629(12) 0.0325(9) Uani 1 1 d . . . . .
H28A H 0.1764 0.9913 0.3198 0.049 Uiso 1 1 calc R U . . .
H28B H 0.0730 1.0403 0.3020 0.049 Uiso 1 1 calc R U . . .
H28C H 0.1675 1.0074 0.2726 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2400(5) 0.95493(19) 0.41005(14) 0.0397(10) Uani 1 1 d . . . . .
H20A H 0.1663 0.9603 0.3888 0.059 Uiso 1 1 calc R U . . .
H20B H 0.2805 0.9929 0.4174 0.059 Uiso 1 1 calc R U . . .
H20C H 0.2048 0.9373 0.4340 0.059 Uiso 1 1 calc R U . . .
C42 C 0.2306(4) 0.8972(2) -0.00085(11) 0.0332(9) Uani 1 1 d . U . . .
H42A H 0.2861 0.8616 0.0039 0.040 Uiso 1 1 calc R U . . .
H42B H 0.2896 0.9291 -0.0090 0.040 Uiso 1 1 calc R U . . .
C41 C 0.1198(4) 0.88608(19) -0.03394(12) 0.0351(9) Uani 1 1 d . U . . .
H41A H 0.0589 0.9203 -0.0368 0.042 Uiso 1 1 calc R U . . .
H41B H 0.1590 0.8800 -0.0601 0.042 Uiso 1 1 calc R U . . .
C19 C -0.0932(4) 0.84878(18) 0.43315(12) 0.0322(9) Uani 1 1 d . . . . .
H19A H -0.0144 0.8520 0.4529 0.048 Uiso 1 1 calc R U . . .
H19B H -0.1753 0.8485 0.4475 0.048 Uiso 1 1 calc R U . . .
H19C H -0.0954 0.8821 0.4146 0.048 Uiso 1 1 calc R U . . .
C48 C -0.3263(4) 0.92171(19) -0.01354(13) 0.0376(9) Uani 1 1 d . U . . .
H48A H -0.2459 0.9449 -0.0188 0.045 Uiso 1 1 calc R U . . .
H48B H -0.3058 0.8798 -0.0172 0.045 Uiso 1 1 calc R U . . .
C45 C 0.0734(4) 0.90117(18) 0.15463(10) 0.0295(8) Uani 1 1 d . U . . .
H45A H 0.0095 0.9343 0.1519 0.035 Uiso 1 1 calc R U . . .
H45B H 0.1457 0.9110 0.1759 0.035 Uiso 1 1 calc R U . . .
C17 C -0.0989(4) 0.71796(19) 0.44082(13) 0.0369(10) Uani 1 1 d . . . . .
H17A H -0.1070 0.6807 0.4262 0.055 Uiso 1 1 calc R U . . .
H17B H -0.1793 0.7242 0.4554 0.055 Uiso 1 1 calc R U . . .
H17C H -0.0190 0.7171 0.4602 0.055 Uiso 1 1 calc R U . . .
C22 C 0.4987(5) 0.8927(2) 0.43523(14) 0.0451(11) Uani 1 1 d . . . . .
H22A H 0.4544 0.8750 0.4576 0.068 Uiso 1 1 calc R U . . .
H22B H 0.5396 0.9299 0.4442 0.068 Uiso 1 1 calc R U . . .
H22C H 0.5687 0.8662 0.4270 0.068 Uiso 1 1 calc R U . . .
C26 C -0.1206(5) 0.94363(19) 0.33047(13) 0.0400(10) Uani 1 1 d . . . . .
H26A H -0.1990 0.9183 0.3244 0.060 Uiso 1 1 calc R U . . .
H26B H -0.1510 0.9832 0.3363 0.060 Uiso 1 1 calc R U . . .
H26C H -0.0658 0.9283 0.3541 0.060 Uiso 1 1 calc R U . . .
C31 C 0.4573(4) 0.8400(2) 0.17435(12) 0.0383(10) Uani 1 1 d . . . . .
H31A H 0.4698 0.7977 0.1726 0.057 Uiso 1 1 calc R U . . .
H31B H 0.5358 0.8600 0.1649 0.057 Uiso 1 1 calc R U . . .
H31C H 0.3763 0.8515 0.1573 0.057 Uiso 1 1 calc R U . . .
O10 O 0.1556(5) 0.7461(2) 0.06319(13) 0.0934(15) Uani 1 1 d . U . . .
C21 C 0.4589(5) 0.94502(19) 0.35137(13) 0.0394(10) Uani 1 1 d . . . . .
H21A H 0.5405 0.9235 0.3460 0.059 Uiso 1 1 calc R U . . .
H21B H 0.4834 0.9844 0.3610 0.059 Uiso 1 1 calc R U . . .
H21C H 0.3991 0.9477 0.3264 0.059 Uiso 1 1 calc R U . . .
C27 C -0.1312(4) 0.97105(18) 0.24094(12) 0.0347(9) Uani 1 1 d . . . . .
H27A H -0.0782 0.9775 0.2177 0.052 Uiso 1 1 calc R U . . .
H27B H -0.1750 1.0077 0.2478 0.052 Uiso 1 1 calc R U . . .
H27C H -0.2000 0.9413 0.2340 0.052 Uiso 1 1 calc R U . . .
C49 C -0.3648(4) 0.9327(2) 0.02867(13) 0.0396(10) Uani 1 1 d . U . . .
H49A H -0.3932 0.9739 0.0313 0.047 Uiso 1 1 calc R U . . .
H49B H -0.4411 0.9072 0.0344 0.047 Uiso 1 1 calc R U . . .
C35 C -0.1779(5) 0.7842(2) 0.14510(14) 0.0553(13) Uani 1 1 d . U . . .
H35A H -0.2186 0.7905 0.1710 0.066 Uiso 1 1 calc R U . . .
H35B H -0.1166 0.7502 0.1484 0.066 Uiso 1 1 calc R U . . .
C38 C -0.2540(5) 0.72599(19) 0.00592(13) 0.0408(10) Uani 1 1 d . U . . .
H38A H -0.1868 0.6949 0.0126 0.049 Uiso 1 1 calc R U . . .
H38B H -0.3202 0.7114 -0.0157 0.049 Uiso 1 1 calc R U . . .
C47 C -0.4203(5) 0.9273(2) -0.08154(13) 0.0446(11) Uani 1 1 d . U . . .
H47A H -0.4060 0.8850 -0.0857 0.054 Uiso 1 1 calc R U . . .
H47B H -0.3404 0.9486 -0.0897 0.054 Uiso 1 1 calc R U . . .
C36 C -0.2879(5) 0.7723(2) 0.11138(14) 0.0531(13) Uani 1 1 d . U . . .
H36A H -0.3465 0.7401 0.1194 0.064 Uiso 1 1 calc R U . . .
H36B H -0.3441 0.8076 0.1062 0.064 Uiso 1 1 calc R U . . .
C37 C -0.3246(5) 0.7415(2) 0.04313(13) 0.0425(10) Uani 1 1 d . U . . .
H37A H -0.3860 0.7750 0.0371 0.051 Uiso 1 1 calc R U . . .
H37B H -0.3789 0.7079 0.0512 0.051 Uiso 1 1 calc R U . . .
C52 C -0.4570(5) 1.0529(2) 0.10654(13) 0.0506(13) Uani 1 1 d D U . . .
H52A H -0.3761 1.0710 0.0964 0.061 Uiso 1 1 calc R U . . .
H52B H -0.4619 1.0652 0.1351 0.061 Uiso 1 1 calc R U . . .
C51A C -0.3166(10) 0.9641(4) 0.1165(3) 0.0437(18) Uani 0.697(8) 1 d . U P A 1
H51A H -0.3318 0.9232 0.1247 0.052 Uiso 0.697(8) 1 calc R U P A 1
H51B H -0.2766 0.9851 0.1408 0.052 Uiso 0.697(8) 1 calc R U P A 1
C53 C 0.2191(7) 0.7197(3) 0.03287(19) 0.085(2) Uani 1 1 d . U . . .
H53A H 0.3078 0.7375 0.0312 0.127 Uiso 1 1 calc R U . . .
H53B H 0.1648 0.7248 0.0070 0.127 Uiso 1 1 calc R U . . .
H53C H 0.2299 0.6780 0.0388 0.127 Uiso 1 1 calc R U . . .
C50A C -0.2154(6) 0.9638(3) 0.08529(18) 0.0381(15) Uani 0.697(8) 1 d . U P A 1
H50A H -0.2141 1.0024 0.0718 0.046 Uiso 0.697(8) 1 calc R U P A 1
H50B H -0.1243 0.9560 0.0985 0.046 Uiso 0.697(8) 1 calc R U P A 1
O11 O 0.3847(7) 0.6721(2) 0.10819(16) 0.1207(19) Uani 1 1 d D U . . .
C55 C 0.2736(10) 0.7006(4) 0.1228(2) 0.111(2) Uani 1 1 d . U . . .
H55A H 0.2922 0.7097 0.1519 0.133 Uiso 1 1 calc R U . . .
H55B H 0.1928 0.6753 0.1194 0.133 Uiso 1 1 calc R U . . .
C54 C 0.2514(10) 0.7540(4) 0.0994(2) 0.115(2) Uani 1 1 d . U . . .
H54A H 0.3386 0.7679 0.0908 0.138 Uiso 1 1 calc R U . . .
H54B H 0.2164 0.7845 0.1170 0.138 Uiso 1 1 calc R U . . .
C50B C -0.3133(15) 0.9176(6) 0.1022(4) 0.042(2) Uani 0.303(8) 1 d D U P A 2
H50C H -0.4051 0.9008 0.0986 0.050 Uiso 0.303(8) 1 calc R U P A 2
H50D H -0.2569 0.8907 0.1198 0.050 Uiso 0.303(8) 1 calc R U P A 2
C51B C -0.3200(18) 0.9742(7) 0.1230(7) 0.044(3) Uani 0.303(8) 1 d D U P A 2
H51C H -0.3201 0.9700 0.1528 0.053 Uiso 0.303(8) 1 calc R U P A 2
H51D H -0.2476 1.0013 0.1164 0.053 Uiso 0.303(8) 1 calc R U P A 2
O12 O 0.3031(13) 0.8984(5) 0.5802(4) 0.230(3) Uani 1 1 d . U . . .
O13 O 0.0761(13) 0.9229(5) 0.5341(3) 0.223(3) Uani 1 1 d . U . . .
C60 C 0.4631(17) 0.8894(7) 0.5743(5) 0.243(5) Uani 1 1 d . U . . .
H60A H 0.4810 0.9010 0.5467 0.365 Uiso 1 1 calc R U . . .
H60B H 0.4871 0.8482 0.5785 0.365 Uiso 1 1 calc R U . . .
H60C H 0.5170 0.9135 0.5940 0.365 Uiso 1 1 calc R U . . .
C58 C 0.1499(18) 0.9537(8) 0.5645(5) 0.236(3) Uani 1 1 d . U . . .
H58A H 0.1353 0.9376 0.5916 0.283 Uiso 1 1 calc R U . . .
H58B H 0.1248 0.9956 0.5638 0.283 Uiso 1 1 calc R U . . .
C57 C -0.0650(17) 0.9374(7) 0.5280(5) 0.227(5) Uani 1 1 d . U . . .
H57A H -0.1099 0.9108 0.5080 0.341 Uiso 1 1 calc R U . . .
H57B H -0.0751 0.9777 0.5183 0.341 Uiso 1 1 calc R U . . .
H57C H -0.1059 0.9336 0.5538 0.341 Uiso 1 1 calc R U . . .
C59 C 0.3083(18) 0.9449(8) 0.5542(5) 0.236(3) Uani 1 1 d . U . . .
H59B H 0.3201 0.9342 0.5257 0.283 Uiso 1 1 calc R U . . .
H59A H 0.3701 0.9766 0.5640 0.283 Uiso 1 1 calc R U . . .
C56A C 0.475(3) 0.6265(8) 0.1245(8) 0.131(6) Uani 0.56(3) 1 d D U P B 1
H56A H 0.5116 0.6373 0.1519 0.196 Uiso 0.56(3) 1 calc R U P B 1
H56B H 0.5487 0.6217 0.1070 0.196 Uiso 0.56(3) 1 calc R U P B 1
H56C H 0.4251 0.5897 0.1256 0.196 Uiso 0.56(3) 1 calc R U P B 1
C56B C 0.397(4) 0.6290(12) 0.1402(7) 0.135(7) Uani 0.44(3) 1 d D U P B 2
H56D H 0.4178 0.6485 0.1664 0.203 Uiso 0.44(3) 1 calc R U P B 2
H56E H 0.4692 0.6015 0.1354 0.203 Uiso 0.44(3) 1 calc R U P B 2
H56F H 0.3117 0.6076 0.1407 0.203 Uiso 0.44(3) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 C11 2.667(3) . ?
Er1 C16 2.603(3) . ?
Er1 C5 2.637(3) . ?
Er1 C9 2.644(3) . ?
Er1 C4 2.630(3) . ?
Er1 C12 2.628(3) . ?
Er1 C8 2.624(3) . ?
Er1 C13 2.674(3) . ?
Er1 C10 2.645(3) . ?
Er1 C15 2.665(3) . ?
Er1 C7 2.644(3) . ?
Er1 C3 2.680(3) . ?
K1 O4 2.797(3) . ?
K1 O3 2.834(3) . ?
K1 O5 2.804(3) . ?
K1 O2 2.832(3) . ?
K1 O1 2.802(3) . ?
K1 O6 2.750(3) . ?
K1 O7 2.900(3) . ?
K1 O10 2.800(4) . ?
Si3 C6 1.879(3) . ?
Si3 C24 1.875(4) . ?
Si3 C25 1.876(4) . ?
Si3 C23 1.876(4) . ?
Si1 C1 1.874(3) . ?
Si1 C18 1.869(4) . ?
Si1 C19 1.878(4) . ?
Si1 C17 1.883(4) . ?
Si5 C11 1.877(3) . ?
Si5 C29 1.862(4) . ?
Si5 C30 1.871(4) . ?
Si5 C31 1.890(4) . ?
Si6 C14 1.893(4) . ?
Si6 C34 1.882(4) . ?
Si6 C32 1.870(4) . ?
Si6 C33 1.873(4) . ?
Si4 C9 1.874(4) . ?
Si4 C28 1.877(4) . ?
Si4 C26 1.877(4) . ?
Si4 C27 1.880(4) . ?
Si2 C3 1.882(4) . ?
Si2 C20 1.871(4) . ?
Si2 C22 1.885(4) . ?
Si2 C21 1.869(4) . ?
O4 C40 1.428(4) . ?
O4 C41 1.416(5) . ?
O3 C43 1.421(4) . ?
O3 C42 1.430(4) . ?
O5 C39 1.424(5) . ?
O5 C38 1.425(5) . ?
O2 C44 1.422(5) . ?
O2 C45 1.419(4) . ?
O8 C48 1.410(5) . ?
O8 C47 1.423(5) . ?
O1 C46 1.430(4) . ?
O1 C35 1.427(5) . ?
O6 C36 1.430(6) . ?
O6 C37 1.437(5) . ?
C11 C12 1.431(5) . ?
C11 C10 1.416(5) . ?
C16 H16 1.0000 . ?
C16 C9 1.433(5) . ?
C16 C15 1.417(5) . ?
C5 H5 1.0000 . ?
C5 C6 1.419(5) . ?
C5 C4 1.423(5) . ?
C9 C10 1.423(5) . ?
C6 C7 1.414(5) . ?
C4 H4 1.0000 . ?
C4 C3 1.422(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.419(5) . ?
C2 C3 1.420(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.408(5) . ?
C14 C13 1.417(5) . ?
C14 C15 1.418(5) . ?
C8 H8 1.0000 . ?
C8 C1 1.429(5) . ?
C8 C7 1.414(5) . ?
C13 H13 0.9500 . ?
O9 C52 1.437(6) . ?
O9 C51A 1.459(9) . ?
O9 C51B 1.411(9) . ?
C10 H10 1.0000 . ?
C15 H15 1.0000 . ?
C7 H7 1.0000 . ?
O7 C49 1.433(5) . ?
O7 C50A 1.389(7) . ?
O7 C50B 1.675(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.499(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.511(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.508(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.509(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.501(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O10 C53 1.372(7) . ?
O10 C54 1.478(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.520(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.512(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C52 1.487(7) 3_475 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C52 C47 1.487(7) 3_475 ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C50A 1.505(13) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
O11 C55 1.406(10) . ?
O11 C56A 1.450(13) . ?
O11 C56B 1.446(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.454(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C50B C51B 1.472(9) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
O12 C60 1.637(17) . ?
O12 C59 1.371(17) . ?
O13 C58 1.388(16) . ?
O13 C57 1.442(15) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.66(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 H59B 0.9900 . ?
C59 H59A 0.9900 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?

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
C11 Er1 C13 59.34(10) . . ?
C11 Er1 C3 105.56(10) . . ?
C16 Er1 C11 80.90(10) . . ?
C16 Er1 C5 175.46(11) . . ?
C16 Er1 C9 31.69(10) . . ?
C16 Er1 C4 144.69(11) . . ?
C16 Er1 C12 88.38(10) . . ?
C16 Er1 C8 103.24(10) . . ?
C16 Er1 C13 79.56(10) . . ?
C16 Er1 C10 59.63(10) . . ?
C16 Er1 C15 31.18(10) . . ?
C16 Er1 C7 125.63(11) . . ?
C16 Er1 C3 117.27(10) . . ?
C5 Er1 C11 96.50(10) . . ?
C5 Er1 C9 143.84(11) . . ?
C5 Er1 C13 102.37(10) . . ?
C5 Er1 C10 116.46(10) . . ?
C5 Er1 C15 152.98(11) . . ?
C5 Er1 C7 58.57(10) . . ?
C5 Er1 C3 59.71(10) . . ?
C9 Er1 C11 59.64(10) . . ?
C9 Er1 C13 88.65(10) . . ?
C9 Er1 C10 31.21(10) . . ?
C9 Er1 C15 59.97(10) . . ?
C9 Er1 C3 98.41(10) . . ?
C4 Er1 C11 93.36(10) . . ?
C4 Er1 C5 31.34(11) . . ?
C4 Er1 C9 117.20(11) . . ?
C4 Er1 C13 127.08(11) . . ?
C4 Er1 C10 98.90(10) . . ?
C4 Er1 C15 174.92(11) . . ?
C4 Er1 C7 79.88(11) . . ?
C4 Er1 C3 31.05(10) . . ?
C12 Er1 C11 31.35(10) . . ?
C12 Er1 C5 91.29(10) . . ?
C12 Er1 C9 80.77(10) . . ?
C12 Er1 C4 104.69(11) . . ?
C12 Er1 C13 30.78(10) . . ?
C12 Er1 C10 59.12(10) . . ?
C12 Er1 C15 79.34(10) . . ?
C12 Er1 C7 112.53(10) . . ?
C12 Er1 C3 128.64(11) . . ?
C8 Er1 C11 170.69(11) . . ?
C8 Er1 C5 79.89(10) . . ?
C8 Er1 C9 127.55(10) . . ?
C8 Er1 C4 87.95(10) . . ?
C8 Er1 C12 139.60(11) . . ?
C8 Er1 C13 112.82(10) . . ?
C8 Er1 C10 157.66(10) . . ?
C8 Er1 C15 90.89(10) . . ?
C8 Er1 C7 31.15(10) . . ?
C8 Er1 C3 80.14(10) . . ?
C13 Er1 C3 156.89(10) . . ?
C10 Er1 C11 30.91(10) . . ?
C10 Er1 C13 79.91(10) . . ?
C10 Er1 C15 80.41(10) . . ?
C10 Er1 C3 94.78(10) . . ?
C15 Er1 C11 88.58(10) . . ?
C15 Er1 C13 57.85(10) . . ?
C15 Er1 C3 143.88(10) . . ?
C7 Er1 C11 140.22(10) . . ?
C7 Er1 C9 156.02(11) . . ?
C7 Er1 C13 93.77(10) . . ?
C7 Er1 C10 171.13(10) . . ?
C7 Er1 C15 101.57(10) . . ?
C7 Er1 C3 88.64(10) . . ?
O4 K1 O3 60.75(7) . . ?
O4 K1 O5 59.98(8) . . ?
O4 K1 O2 118.71(8) . . ?
O4 K1 O1 176.96(9) . . ?
O4 K1 O7 107.34(9) . . ?
O4 K1 O10 80.89(11) . . ?
O3 K1 O7 98.12(9) . . ?
O5 K1 O3 119.66(8) . . ?
O5 K1 O2 177.12(9) . . ?
O5 K1 O7 89.05(9) . . ?
O2 K1 O3 59.67(7) . . ?
O2 K1 O7 93.82(9) . . ?
O1 K1 O3 117.33(8) . . ?
O1 K1 O5 122.34(9) . . ?
O1 K1 O2 58.87(8) . . ?
O1 K1 O7 75.04(10) . . ?
O6 K1 O4 119.83(9) . . ?
O6 K1 O3 176.63(9) . . ?
O6 K1 O5 61.69(8) . . ?
O6 K1 O2 118.82(8) . . ?
O6 K1 O1 61.93(8) . . ?
O6 K1 O7 84.91(10) . . ?
O6 K1 O10 88.22(14) . . ?
O10 K1 O3 88.62(14) . . ?
O10 K1 O5 92.55(12) . . ?
O10 K1 O2 84.65(12) . . ?
O10 K1 O1 96.84(12) . . ?
O10 K1 O7 171.19(13) . . ?
C24 Si3 C6 112.85(16) . . ?
C24 Si3 C25 109.10(18) . . ?
C24 Si3 C23 106.88(19) . . ?
C25 Si3 C6 111.58(17) . . ?
C23 Si3 C6 110.30(16) . . ?
C23 Si3 C25 105.78(19) . . ?
C1 Si1 C19 112.70(17) . . ?
C1 Si1 C17 108.74(17) . . ?
C18 Si1 C1 112.94(16) . . ?
C18 Si1 C19 109.38(19) . . ?
C18 Si1 C17 106.5(2) . . ?
C19 Si1 C17 106.18(19) . . ?
C11 Si5 C31 108.51(17) . . ?
C29 Si5 C11 112.92(17) . . ?
C29 Si5 C30 109.2(2) . . ?
C29 Si5 C31 106.2(2) . . ?
C30 Si5 C11 113.40(17) . . ?
C30 Si5 C31 106.1(2) . . ?
C34 Si6 C14 111.23(17) . . ?
C32 Si6 C14 111.91(16) . . ?
C32 Si6 C34 106.69(18) . . ?
C32 Si6 C33 108.8(2) . . ?
C33 Si6 C14 112.06(18) . . ?
C33 Si6 C34 105.83(19) . . ?
C9 Si4 C28 113.27(17) . . ?
C9 Si4 C26 113.18(18) . . ?
C9 Si4 C27 108.26(17) . . ?
C28 Si4 C27 107.47(19) . . ?
C26 Si4 C28 107.2(2) . . ?
C26 Si4 C27 107.1(2) . . ?
C3 Si2 C22 108.93(18) . . ?
C20 Si2 C3 112.86(18) . . ?
C20 Si2 C22 106.1(2) . . ?
C21 Si2 C3 112.28(18) . . ?
C21 Si2 C20 109.3(2) . . ?
C21 Si2 C22 107.0(2) . . ?
C40 O4 K1 116.6(2) . . ?
C41 O4 K1 114.7(2) . . ?
C41 O4 C40 112.2(3) . . ?
C43 O3 K1 114.2(2) . . ?
C43 O3 C42 110.6(3) . . ?
C42 O3 K1 113.1(2) . . ?
C39 O5 K1 115.4(2) . . ?
C39 O5 C38 111.3(3) . . ?
C38 O5 K1 113.3(2) . . ?
C44 O2 K1 116.05(19) . . ?
C45 O2 K1 117.4(2) . . ?
C45 O2 C44 112.3(3) . . ?
C48 O8 C47 113.2(3) . . ?
C46 O1 K1 117.4(2) . . ?
C35 O1 K1 113.3(2) . . ?
C35 O1 C46 110.3(3) . . ?
C36 O6 K1 113.4(2) . . ?
C36 O6 C37 111.1(3) . . ?
C37 O6 K1 114.4(2) . . ?
Si5 C11 Er1 137.54(15) . . ?
C12 C11 Er1 72.82(18) . . ?
C12 C11 Si5 111.0(2) . . ?
C10 C11 Er1 73.71(18) . . ?
C10 C11 Si5 116.9(3) . . ?
C10 C11 C12 132.1(3) . . ?
Er1 C16 H16 110.0 . . ?
C9 C16 Er1 75.77(18) . . ?
C9 C16 H16 110.0 . . ?
C15 C16 Er1 76.83(18) . . ?
C15 C16 H16 110.0 . . ?
C15 C16 C9 137.2(3) . . ?
Er1 C5 H5 109.9 . . ?
C6 C5 Er1 76.18(18) . . ?
C6 C5 H5 109.9 . . ?
C6 C5 C4 136.3(3) . . ?
C4 C5 Er1 74.08(18) . . ?
C4 C5 H5 109.9 . . ?
Si4 C9 Er1 141.94(16) . . ?
C16 C9 Er1 72.55(18) . . ?
C16 C9 Si4 111.8(2) . . ?
C10 C9 Er1 74.43(18) . . ?
C10 C9 Si4 115.7(3) . . ?
C10 C9 C16 132.0(3) . . ?
Si3 C6 Er1 136.75(15) . . ?
C5 C6 Er1 72.86(18) . . ?
C5 C6 Si3 112.7(2) . . ?
C7 C6 Er1 73.22(19) . . ?
C7 C6 Si3 115.7(3) . . ?
C7 C6 C5 131.5(3) . . ?
Er1 C4 H4 109.6 . . ?
C5 C4 Er1 74.58(18) . . ?
C5 C4 H4 109.6 . . ?
C3 C4 Er1 76.38(18) . . ?
C3 C4 C5 137.0(3) . . ?
C3 C4 H4 109.6 . . ?
Er1 C2 H2 134.7 . . ?
C1 C2 Er1 75.17(18) . . ?
C1 C2 H2 111.8 . . ?
C1 C2 C3 136.5(3) . . ?
C3 C2 Er1 74.60(19) . . ?
C3 C2 H2 111.8 . . ?
Er1 C12 H12 109.8 . . ?
C11 C12 Er1 75.83(18) . . ?
C11 C12 H12 109.8 . . ?
C13 C12 Er1 76.43(19) . . ?
C13 C12 C11 137.3(3) . . ?
C13 C12 H12 109.8 . . ?
Si6 C14 Er1 137.82(16) . . ?
C13 C14 Er1 72.43(18) . . ?
C13 C14 Si6 115.6(3) . . ?
C13 C14 C15 131.2(3) . . ?
C15 C14 Er1 72.01(19) . . ?
C15 C14 Si6 113.1(2) . . ?
Er1 C8 H8 109.8 . . ?
C1 C8 Er1 77.10(18) . . ?
C1 C8 H8 109.8 . . ?
C7 C8 Er1 75.23(19) . . ?
C7 C8 H8 109.8 . . ?
C7 C8 C1 137.3(3) . . ?
Er1 C13 H13 134.5 . . ?
C12 C13 Er1 72.78(18) . . ?
C12 C13 C14 136.7(3) . . ?
C12 C13 H13 111.6 . . ?
C14 C13 Er1 77.23(19) . . ?
C14 C13 H13 111.6 . . ?
Si1 C1 Er1 138.59(16) . . ?
C2 C1 Er1 74.20(18) . . ?
C2 C1 Si1 116.6(2) . . ?
C2 C1 C8 132.4(3) . . ?
C8 C1 Er1 71.75(18) . . ?
C8 C1 Si1 111.0(2) . . ?
C52 O9 C51A 117.4(5) . . ?
C51B O9 C52 107.5(6) . . ?
Er1 C10 H10 109.2 . . ?
C11 C10 Er1 75.38(19) . . ?
C11 C10 C9 137.0(3) . . ?
C11 C10 H10 109.2 . . ?
C9 C10 Er1 74.36(19) . . ?
C9 C10 H10 109.2 . . ?
Er1 C15 H15 109.7 . . ?
C16 C15 Er1 72.00(18) . . ?
C16 C15 C14 136.3(3) . . ?
C16 C15 H15 109.7 . . ?
C14 C15 Er1 77.57(19) . . ?
C14 C15 H15 109.7 . . ?
Er1 C7 H7 109.8 . . ?
C6 C7 Er1 75.99(19) . . ?
C6 C7 C8 136.2(3) . . ?
C6 C7 H7 109.8 . . ?
C8 C7 Er1 73.63(19) . . ?
C8 C7 H7 109.7 . . ?
C49 O7 K1 131.2(3) . . ?
C49 O7 C50B 105.0(6) . . ?
C50A O7 K1 110.3(3) . . ?
C50A O7 C49 116.5(4) . . ?
C50B O7 K1 108.9(5) . . ?
Si2 C3 Er1 142.58(17) . . ?
C4 C3 Er1 72.57(18) . . ?
C4 C3 Si2 111.2(2) . . ?
C2 C3 Er1 74.68(18) . . ?
C2 C3 Si2 115.6(3) . . ?
C2 C3 C4 132.6(3) . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C29 H29A 109.5 . . ?
Si5 C29 H29B 109.5 . . ?
Si5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si6 C34 H34A 109.5 . . ?
Si6 C34 H34B 109.5 . . ?
Si6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C40 H40A 110.0 . . ?
O4 C40 H40B 110.0 . . ?
O4 C40 C39 108.4(3) . . ?
H40A C40 H40B 108.4 . . ?
C39 C40 H40A 110.0 . . ?
C39 C40 H40B 110.0 . . ?
Si5 C30 H30A 109.5 . . ?
Si5 C30 H30B 109.5 . . ?
Si5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C43 H43A 109.9 . . ?
O3 C43 H43B 109.9 . . ?
O3 C43 C44 108.9(3) . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 H43A 109.9 . . ?
C44 C43 H43B 109.9 . . ?
O2 C44 C43 108.1(3) . . ?
O2 C44 H44A 110.1 . . ?
O2 C44 H44B 110.1 . . ?
C43 C44 H44A 110.1 . . ?
C43 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
O5 C39 C40 109.7(3) . . ?
O5 C39 H39A 109.7 . . ?
O5 C39 H39B 109.7 . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C46 H46A 110.1 . . ?
O1 C46 H46B 110.1 . . ?
O1 C46 C45 108.0(3) . . ?
H46A C46 H46B 108.4 . . ?
C45 C46 H46A 110.1 . . ?
C45 C46 H46B 110.1 . . ?
Si6 C33 H33A 109.5 . . ?
Si6 C33 H33B 109.5 . . ?
Si6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C42 H42A 109.9 . . ?
O3 C42 H42B 109.9 . . ?
O3 C42 C41 108.9(3) . . ?
H42A C42 H42B 108.3 . . ?
C41 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
O4 C41 C42 109.1(3) . . ?
O4 C41 H41A 109.9 . . ?
O4 C41 H41B 109.9 . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 C48 H48A 110.5 . . ?
O8 C48 H48B 110.5 . . ?
O8 C48 C49 106.4(3) . . ?
H48A C48 H48B 108.6 . . ?
C49 C48 H48A 110.5 . . ?
C49 C48 H48B 110.5 . . ?
O2 C45 C46 108.8(3) . . ?
O2 C45 H45A 109.9 . . ?
O2 C45 H45B 109.9 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si5 C31 H31A 109.5 . . ?
Si5 C31 H31B 109.5 . . ?
Si5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C53 O10 K1 127.1(4) . . ?
C53 O10 C54 110.0(6) . . ?
C54 O10 K1 112.3(4) . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O7 C49 C48 108.8(4) . . ?
O7 C49 H49A 109.9 . . ?
O7 C49 H49B 109.9 . . ?
C48 C49 H49A 109.9 . . ?
C48 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
O1 C35 H35A 109.8 . . ?
O1 C35 H35B 109.8 . . ?
O1 C35 C36 109.3(4) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
O5 C38 H38A 110.0 . . ?
O5 C38 H38B 110.0 . . ?
O5 C38 C37 108.6(4) . . ?
H38A C38 H38B 108.3 . . ?
C37 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
O8 C47 H47A 110.0 . . ?
O8 C47 H47B 110.0 . . ?
O8 C47 C52 108.6(4) . 3_475 ?
H47A C47 H47B 108.4 . . ?
C52 C47 H47A 110.0 3_475 . ?
C52 C47 H47B 110.0 3_475 . ?
O6 C36 C35 108.5(4) . . ?
O6 C36 H36A 110.0 . . ?
O6 C36 H36B 110.0 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
O6 C37 C38 109.1(4) . . ?
O6 C37 H37A 109.9 . . ?
O6 C37 H37B 109.9 . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O9 C52 C47 109.3(3) . 3_475 ?
O9 C52 H52A 109.8 . . ?
O9 C52 H52B 109.8 . . ?
C47 C52 H52A 109.8 3_475 . ?
C47 C52 H52B 109.8 3_475 . ?
H52A C52 H52B 108.3 . . ?
O9 C51A H51A 108.2 . . ?
O9 C51A H51B 108.2 . . ?
O9 C51A C50A 116.6(7) . . ?
H51A C51A H51B 107.3 . . ?
C50A C51A H51A 108.2 . . ?
C50A C51A H51B 108.2 . . ?
O10 C53 H53A 109.5 . . ?
O10 C53 H53B 109.5 . . ?
O10 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O7 C50A C51A 108.7(6) . . ?
O7 C50A H50A 109.9 . . ?
O7 C50A H50B 109.9 . . ?
C51A C50A H50A 109.9 . . ?
C51A C50A H50B 109.9 . . ?
H50A C50A H50B 108.3 . . ?
C55 O11 C56A 133.4(14) . . ?
C55 O11 C56B 94.8(17) . . ?
O11 C55 H55A 110.3 . . ?
O11 C55 H55B 110.3 . . ?
O11 C55 C54 107.3(7) . . ?
H55A C55 H55B 108.5 . . ?
C54 C55 H55A 110.3 . . ?
C54 C55 H55B 110.3 . . ?
O10 C54 H54A 109.0 . . ?
O10 C54 H54B 109.0 . . ?
C55 C54 O10 112.8(8) . . ?
C55 C54 H54A 109.0 . . ?
C55 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
O7 C50B H50C 108.6 . . ?
O7 C50B H50D 108.6 . . ?
H50C C50B H50D 107.6 . . ?
C51B C50B O7 114.6(16) . . ?
C51B C50B H50C 108.6 . . ?
C51B C50B H50D 108.6 . . ?
O9 C51B C50B 95.8(10) . . ?
O9 C51B H51C 112.6 . . ?
O9 C51B H51D 112.6 . . ?
C50B C51B H51C 112.6 . . ?
C50B C51B H51D 112.6 . . ?
H51C C51B H51D 110.1 . . ?
C59 O12 C60 86.2(12) . . ?
C58 O13 C57 115.6(13) . . ?
O12 C60 H60A 109.5 . . ?
O12 C60 H60B 109.5 . . ?
O12 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O13 C58 H58A 110.9 . . ?
O13 C58 H58B 110.9 . . ?
O13 C58 C59 104.0(14) . . ?
H58A C58 H58B 109.0 . . ?
C59 C58 H58A 110.9 . . ?
C59 C58 H58B 110.9 . . ?
O13 C57 H57A 109.5 . . ?
O13 C57 H57B 109.5 . . ?
O13 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O12 C59 C58 83.0(13) . . ?
O12 C59 H59B 114.8 . . ?
O12 C59 H59A 114.8 . . ?
C58 C59 H59B 114.8 . . ?
C58 C59 H59A 114.8 . . ?
H59B C59 H59A 111.9 . . ?
O11 C56A H56A 109.5 . . ?
O11 C56A H56B 109.5 . . ?
O11 C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
O11 C56B H56D 109.5 . . ?
O11 C56B H56E 109.5 . . ?
O11 C56B H56F 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 C11 C12 C13 50.9(4) . . . . ?
Er1 C11 C10 C9 -46.6(4) . . . . ?
Er1 C16 C9 Si4 -139.75(18) . . . . ?
Er1 C16 C9 C10 48.5(3) . . . . ?
Er1 C16 C15 C14 -48.2(4) . . . . ?
Er1 C5 C6 Si3 134.21(19) . . . . ?
Er1 C5 C6 C7 -47.4(3) . . . . ?
Er1 C5 C4 C3 49.1(4) . . . . ?
Er1 C9 C10 C11 46.8(4) . . . . ?
Er1 C6 C7 C8 -47.1(4) . . . . ?
Er1 C4 C3 Si2 -140.45(19) . . . . ?
Er1 C4 C3 C2 48.3(4) . . . . ?
Er1 C2 C1 Si1 -136.9(2) . . . . ?
Er1 C2 C1 C8 45.6(3) . . . . ?
Er1 C2 C3 Si2 141.4(2) . . . . ?
Er1 C2 C3 C4 -47.6(4) . . . . ?
Er1 C12 C13 C14 48.2(4) . . . . ?
Er1 C14 C13 C12 -46.9(4) . . . . ?
Er1 C14 C15 C16 46.5(4) . . . . ?
Er1 C8 C1 Si1 136.00(18) . . . . ?
Er1 C8 C1 C2 -46.4(3) . . . . ?
Er1 C8 C7 C6 47.8(4) . . . . ?
K1 O4 C40 C39 -46.5(4) . . . . ?
K1 O4 C41 C42 49.6(4) . . . . ?
K1 O3 C43 C44 -51.6(4) . . . . ?
K1 O3 C42 C41 49.0(4) . . . . ?
K1 O5 C39 C40 -48.0(4) . . . . ?
K1 O5 C38 C37 48.5(4) . . . . ?
K1 O2 C44 C43 -46.7(4) . . . . ?
K1 O2 C45 C46 45.0(3) . . . . ?
K1 O1 C46 C45 49.3(4) . . . . ?
K1 O1 C35 C36 -45.4(5) . . . . ?
K1 O6 C36 C35 -52.7(5) . . . . ?
K1 O6 C37 C38 49.3(4) . . . . ?
K1 O7 C49 C48 -33.2(5) . . . . ?
K1 O7 C50A C51A -120.3(5) . . . . ?
K1 O7 C50B C51B 128.1(9) . . . . ?
K1 O10 C54 C55 134.2(6) . . . . ?
Si3 C6 C7 Er1 -134.4(2) . . . . ?
Si3 C6 C7 C8 178.5(3) . . . . ?
Si5 C11 C12 Er1 135.11(18) . . . . ?
Si5 C11 C12 C13 -174.0(3) . . . . ?
Si5 C11 C10 Er1 -135.5(2) . . . . ?
Si5 C11 C10 C9 177.9(3) . . . . ?
Si6 C14 C13 Er1 -135.3(2) . . . . ?
Si6 C14 C13 C12 177.9(3) . . . . ?
Si6 C14 C15 Er1 135.11(19) . . . . ?
Si6 C14 C15 C16 -178.4(3) . . . . ?
Si4 C9 C10 Er1 140.6(2) . . . . ?
Si4 C9 C10 C11 -172.5(3) . . . . ?
O4 C40 C39 O5 62.2(4) . . . . ?
O3 C43 C44 O2 65.4(4) . . . . ?
O3 C42 C41 O4 -66.6(4) . . . . ?
O5 C38 C37 O6 -65.8(5) . . . . ?
O8 C48 C49 O7 -175.4(3) . . . . ?
O1 C46 C45 O2 -60.8(4) . . . . ?
O1 C35 C36 O6 66.4(6) . . . . ?
C11 C12 C13 Er1 -50.7(4) . . . . ?
C11 C12 C13 C14 -2.6(7) . . . . ?
C16 C9 C10 Er1 -47.9(3) . . . . ?
C16 C9 C10 C11 -1.1(6) . . . . ?
C5 C6 C7 Er1 47.3(3) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?
C5 C4 C3 Er1 -48.6(4) . . . . ?
C5 C4 C3 Si2 171.0(3) . . . . ?
C5 C4 C3 C2 -0.3(7) . . . . ?
C9 C16 C15 Er1 51.3(4) . . . . ?
C9 C16 C15 C14 3.2(7) . . . . ?
C6 C5 C4 Er1 -48.8(4) . . . . ?
C6 C5 C4 C3 0.3(7) . . . . ?
C4 C5 C6 Er1 48.2(4) . . . . ?
C4 C5 C6 Si3 -177.6(3) . . . . ?
C4 C5 C6 C7 0.8(6) . . . . ?
C12 C11 C10 Er1 47.3(3) . . . . ?
C12 C11 C10 C9 0.7(6) . . . . ?
C13 C14 C15 Er1 -45.0(3) . . . . ?
C13 C14 C15 C16 1.5(6) . . . . ?
C1 C2 C3 Er1 47.5(4) . . . . ?
C1 C2 C3 Si2 -171.1(3) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C1 C8 C7 Er1 -51.2(4) . . . . ?
C1 C8 C7 C6 -3.4(7) . . . . ?
O9 C51A C50A O7 -75.8(8) . . . . ?
C10 C11 C12 Er1 -47.6(3) . . . . ?
C10 C11 C12 C13 3.4(6) . . . . ?
C15 C16 C9 Er1 -51.7(4) . . . . ?
C15 C16 C9 Si4 168.6(3) . . . . ?
C15 C16 C9 C10 -3.1(6) . . . . ?
C15 C14 C13 Er1 44.9(3) . . . . ?
C15 C14 C13 C12 -2.0(7) . . . . ?
C7 C8 C1 Er1 50.7(4) . . . . ?
C7 C8 C1 Si1 -173.3(3) . . . . ?
C7 C8 C1 C2 4.3(7) . . . . ?
O7 C50B C51B O9 86.3(17) . . . . ?
C3 C2 C1 Er1 -47.3(4) . . . . ?
C3 C2 C1 Si1 175.8(3) . . . . ?
C3 C2 C1 C8 -1.7(6) . . . . ?
C18 Si1 C1 Er1 20.1(3) . . . . ?
C18 Si1 C1 C2 116.2(3) . . . . ?
C18 Si1 C1 C8 -65.8(3) . . . . ?
C24 Si3 C6 Er1 33.4(3) . . . . ?
C24 Si3 C6 C5 -55.4(3) . . . . ?
C24 Si3 C6 C7 125.9(3) . . . . ?
C25 Si3 C6 Er1 -89.9(3) . . . . ?
C25 Si3 C6 C5 -178.7(2) . . . . ?
C25 Si3 C6 C7 2.6(3) . . . . ?
C23 Si3 C6 Er1 152.8(2) . . . . ?
C23 Si3 C6 C5 64.0(3) . . . . ?
C23 Si3 C6 C7 -114.6(3) . . . . ?
C29 Si5 C11 Er1 21.1(3) . . . . ?
C29 Si5 C11 C12 -66.1(3) . . . . ?
C29 Si5 C11 C10 116.1(3) . . . . ?
C34 Si6 C14 Er1 145.4(2) . . . . ?
C34 Si6 C14 C13 -122.8(3) . . . . ?
C34 Si6 C14 C15 57.0(3) . . . . ?
C40 O4 C41 C42 -174.4(3) . . . . ?
C30 Si5 C11 Er1 -103.9(3) . . . . ?
C30 Si5 C11 C12 168.9(2) . . . . ?
C30 Si5 C11 C10 -8.9(3) . . . . ?
C43 O3 C42 C41 178.6(3) . . . . ?
C44 O2 C45 C46 -176.7(3) . . . . ?
C39 O5 C38 C37 -179.5(3) . . . . ?
C32 Si6 C14 Er1 26.2(3) . . . . ?
C32 Si6 C14 C13 117.9(3) . . . . ?
C32 Si6 C14 C15 -62.2(3) . . . . ?
C46 O1 C35 C36 -179.4(4) . . . . ?
C33 Si6 C14 Er1 -96.4(3) . . . . ?
C33 Si6 C14 C13 -4.6(3) . . . . ?
C33 Si6 C14 C15 175.3(2) . . . . ?
C28 Si4 C9 Er1 76.7(3) . . . . ?
C28 Si4 C9 C16 165.9(2) . . . . ?
C28 Si4 C9 C10 -20.9(3) . . . . ?
C20 Si2 C3 Er1 85.2(3) . . . . ?
C20 Si2 C3 C4 174.0(3) . . . . ?
C20 Si2 C3 C2 -13.1(3) . . . . ?
C42 O3 C43 C44 179.4(3) . . . . ?
C41 O4 C40 C39 178.3(3) . . . . ?
C19 Si1 C1 Er1 -104.5(3) . . . . ?
C19 Si1 C1 C2 -8.4(3) . . . . ?
C19 Si1 C1 C8 169.6(2) . . . . ?
C48 O8 C47 C52 -179.7(4) . . . 3_475 ?
C45 O2 C44 C43 174.3(3) . . . . ?
C17 Si1 C1 Er1 138.0(3) . . . . ?
C17 Si1 C1 C2 -125.8(3) . . . . ?
C17 Si1 C1 C8 52.2(3) . . . . ?
C22 Si2 C3 Er1 -157.2(3) . . . . ?
C22 Si2 C3 C4 -68.4(3) . . . . ?
C22 Si2 C3 C2 104.5(3) . . . . ?
C26 Si4 C9 Er1 -45.7(3) . . . . ?
C26 Si4 C9 C16 43.5(3) . . . . ?
C26 Si4 C9 C10 -143.3(3) . . . . ?
C31 Si5 C11 Er1 138.5(2) . . . . ?
C31 Si5 C11 C12 51.3(3) . . . . ?
C31 Si5 C11 C10 -126.5(3) . . . . ?
C21 Si2 C3 Er1 -38.9(3) . . . . ?
C21 Si2 C3 C4 49.9(3) . . . . ?
C21 Si2 C3 C2 -137.2(3) . . . . ?
C27 Si4 C9 Er1 -164.2(3) . . . . ?
C27 Si4 C9 C16 -75.0(3) . . . . ?
C27 Si4 C9 C10 98.2(3) . . . . ?
C49 O7 C50A C51A 73.8(6) . . . . ?
C49 O7 C50B C51B -87.6(10) . . . . ?
C35 O1 C46 C45 -178.8(4) . . . . ?
C38 O5 C39 C40 -178.9(3) . . . . ?
C47 O8 C48 C49 -176.2(4) . . . . ?
C36 O6 C37 C38 179.3(4) . . . . ?
C37 O6 C36 C35 176.8(4) . . . . ?
C52 O9 C51A C50A -81.7(7) . . . . ?
C52 O9 C51B C50B -157.5(12) . . . . ?
C51A O9 C52 C47 162.4(6) . . . 3_475 ?
C53 O10 C54 C55 -78.5(9) . . . . ?
C50A O7 C49 C48 129.2(5) . . . . ?
O11 C55 C54 O10 91.5(9) . . . . ?
C50B O7 C49 C48 -166.1(6) . . . . ?
C51B O9 C52 C47 171.0(13) . . . 3_475 ?
O13 C58 C59 O12 -92.7(15) . . . . ?
C60 O12 C59 C58 -176.1(11) . . . . ?
C57 O13 C58 C59 -161.7(13) . . . . ?
C56A O11 C55 C54 162.1(15) . . . . ?
C56B O11 C55 C54 170.5(15) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
