# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_sad1_K2[3a]_1281j
_database_code_depnum_ccdc_archive 'CCDC 2075663'
loop_
_audit_author_name
_audit_author_address
'Judith Baumgartner'
;TU Graz
Austria
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;

_audit_creation_date             2021-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H24 K O6, C46 H88 K O6 Si9'
_chemical_formula_sum            'C58 H112 K2 O12 Si9'
_chemical_formula_weight         1332.48
_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'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.090(4)
_cell_length_b                   11.339(5)
_cell_length_c                   34.641(14)
_cell_angle_alpha                88.349(6)
_cell_angle_beta                 84.449(6)
_cell_angle_gamma                61.697(5)
_cell_volume                     3816(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  0.568359
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0908 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.5684.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            26562
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.181
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12365
_reflns_number_total             13238
_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 v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         13238
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.1444
_refine_ls_restrained_S_all      1.270
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+53.3778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3073
_refine_ls_wR_factor_ref         0.3114
_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
 O12-C48 = O11-C47 = O16-C58 = O15-C57 = O16-C68 = O17-C67
 1.44 with sigma of 0.001
 C48-C47 = C58-C57 = C68-C67
 1.5 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C50) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(O18)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
4. Others
 Sof(O13)=Sof(O14)=Sof(O15)=Sof(O16)=Sof(O17)=Sof(O18)=Sof(C62)=Sof(H62A)=
 Sof(H62B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C57)=
 Sof(H57A)=Sof(H57B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C61)=Sof(H61A)=Sof(H61B)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C66)=Sof(H66A)=
 Sof(H66B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C64)=
 Sof(H64A)=Sof(H64B)=1-FVAR(1)
 Sof(O7)=Sof(O8)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(C48)=Sof(H48A)=
 Sof(H48B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C52)=
 Sof(H52A)=Sof(H52B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=
 Sof(H56B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C69)=
 Sof(H69A)=Sof(H69B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C47(H47A,H47B), C50(H50A,H50B), C52(H52A,H52B), C51(H51A,
 H51B), C54(H54A,H54B), C53(H53A,H53B), C55(H55A,H55B), C56(H56A,H56B),
 C49(H49A,H49B), C70(H70A,H70B), C69(H69A,H69B), C62(H62A,H62B), C58(H58A,H58B),
  C59(H59A,H59B), C57(H57A,H57B), C60(H60A,H60B), C61(H61A,H61B), C65(H65A,
 H65B), C63(H63A,H63B), C66(H66A,H66B), C68(H68A,H68B), C67(H67A,H67B),
 C64(H64A,H64B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C46(H46A,H46B,H46C)
;
_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
O7 O 0.5250(18) 1.1149(15) 0.9490(5) 0.050(5) Uani 0.533(10) 1 d . . P A 1
O8 O 0.4594(12) 1.0903(13) 0.8724(4) 0.038(4) Uani 0.533(10) 1 d . . P A 1
O9 O 0.5844(15) 1.1745(12) 0.8113(5) 0.037(4) Uani 0.533(10) 1 d . . P A 1
O10 O 0.8213(18) 1.2015(14) 0.8201(6) 0.037(4) Uani 0.533(10) 1 d . . P A 1
O11 O 0.8738(16) 1.2215(14) 0.8971(4) 0.035(4) Uani 0.533(10) 1 d D . P A 1
O12 O 0.6284(14) 1.3013(14) 0.9424(5) 0.048(4) Uani 0.533(10) 1 d D . P A 1
C48 C 0.7633(16) 1.281(2) 0.9487(7) 0.16(3) Uani 0.533(10) 1 d D . P A 1
H48A H 0.830908 1.184953 0.948125 0.187 Uiso 0.533(10) 1 calc R U P A 1
H48B H 0.762136 1.321638 0.973792 0.187 Uiso 0.533(10) 1 calc R U P A 1
C47 C 0.796(2) 1.3522(14) 0.9153(6) 0.063(9) Uani 0.533(10) 1 d D . P A 1
H47A H 0.714740 1.414412 0.901835 0.076 Uiso 0.533(10) 1 calc R U P A 1
H47B H 0.851446 1.395004 0.921367 0.076 Uiso 0.533(10) 1 calc R U P A 1
C50 C 0.370(3) 1.125(3) 0.9074(8) 0.048(7) Uani 0.533(10) 1 d . U P A 1
H50A H 0.325255 1.223167 0.911549 0.057 Uiso 0.533(10) 1 calc R U P A 1
H50B H 0.296078 1.100900 0.904180 0.057 Uiso 0.533(10) 1 calc R U P A 1
C52 C 0.559(2) 1.2808(17) 0.9763(5) 0.034(5) Uani 0.533(10) 1 d . . P A 1
H52A H 0.512886 1.363192 0.992754 0.041 Uiso 0.533(10) 1 calc R U P A 1
H52B H 0.624544 1.207212 0.991542 0.041 Uiso 0.533(10) 1 calc R U P A 1
C51 C 0.455(3) 1.246(3) 0.9640(7) 0.051(6) Uani 0.533(10) 1 d . . P A 1
H51A H 0.389157 1.252236 0.986378 0.061 Uiso 0.533(10) 1 calc R U P A 1
H51B H 0.402335 1.308434 0.943936 0.061 Uiso 0.533(10) 1 calc R U P A 1
C54 C 0.8941(19) 1.2677(19) 0.8291(5) 0.030(4) Uani 0.533(10) 1 d . U P A 1
H54A H 0.830840 1.364521 0.833599 0.036 Uiso 0.533(10) 1 calc R U P A 1
H54B H 0.964104 1.256977 0.807490 0.036 Uiso 0.533(10) 1 calc R U P A 1
C53 C 0.962(2) 1.2055(19) 0.8652(6) 0.040(5) Uani 0.533(10) 1 d . . P A 1
H53A H 1.022358 1.108461 0.860083 0.048 Uiso 0.533(10) 1 calc R U P A 1
H53B H 1.021421 1.244911 0.870887 0.048 Uiso 0.533(10) 1 calc R U P A 1
C55 C 0.757(4) 1.239(2) 0.7870(6) 0.056(8) Uani 0.533(10) 1 d . . P A 1
H55A H 0.825732 1.224312 0.764673 0.067 Uiso 0.533(10) 1 calc R U P A 1
H55B H 0.689824 1.335225 0.788709 0.067 Uiso 0.533(10) 1 calc R U P A 1
C56 C 0.683(3) 1.158(3) 0.7803(6) 0.038(5) Uani 0.533(10) 1 d . . P A 1
H56A H 0.637003 1.187581 0.756096 0.046 Uiso 0.533(10) 1 calc R U P A 1
H56B H 0.750987 1.062208 0.777124 0.046 Uiso 0.533(10) 1 calc R U P A 1
C49 C 0.433(2) 1.064(2) 0.9393(9) 0.044(7) Uani 0.533(10) 1 d . . P A 1
H49A H 0.485523 0.966275 0.934489 0.053 Uiso 0.533(10) 1 calc R U P A 1
H49B H 0.362458 1.081222 0.961435 0.053 Uiso 0.533(10) 1 calc R U P A 1
C70 C 0.401(2) 1.141(2) 0.8364(7) 0.039(6) Uani 0.533(10) 1 d . . P A 1
H70A H 0.328466 1.234774 0.842120 0.047 Uiso 0.533(10) 1 calc R U P A 1
H70B H 0.352683 1.090533 0.830548 0.047 Uiso 0.533(10) 1 calc R U P A 1
C69 C 0.478(3) 1.146(4) 0.7995(9) 0.059(9) Uani 0.533(10) 1 d . U P A 1
H69A H 0.518837 1.058808 0.785344 0.071 Uiso 0.533(10) 1 calc R U P A 1
H69B H 0.416409 1.217055 0.782770 0.071 Uiso 0.533(10) 1 calc R U P A 1
O13 O 0.4551(16) 1.1597(16) 0.8419(5) 0.031(4) Uani 0.467(10) 1 d . . P A 2
O14 O 0.6987(15) 1.0939(15) 0.7972(5) 0.034(4) Uani 0.467(10) 1 d . . P A 2
O15 O 0.4792(18) 1.0447(16) 0.9142(4) 0.048(5) Uani 0.467(10) 1 d D . P A 2
O16 O 0.6029(16) 1.1682(13) 0.9559(5) 0.064(7) Uani 0.467(10) 1 d D . P A 2
O17 O 0.739(3) 1.2872(17) 0.9133(5) 0.076(9) Uani 0.467(10) 1 d D . P A 2
O18 O 0.822(2) 1.211(2) 0.8365(7) 0.042(6) Uani 0.467(10) 1 d . U P A 2
C62 C 0.831(4) 1.218(3) 0.7978(13) 0.055(8) Uani 0.467(10) 1 d . U P A 2
H62A H 0.920828 1.210804 0.787972 0.066 Uiso 0.467(10) 1 calc R U P A 2
H62B H 0.757639 1.305282 0.789903 0.066 Uiso 0.467(10) 1 calc R U P A 2
C58 C 0.481(2) 1.163(2) 0.9721(8) 0.11(2) Uani 0.467(10) 1 d D . P A 2
H58A H 0.398513 1.246844 0.966259 0.129 Uiso 0.467(10) 1 calc R U P A 2
H58B H 0.481233 1.156093 1.000683 0.129 Uiso 0.467(10) 1 calc R U P A 2
C59 C 0.846(3) 1.313(3) 0.8527(9) 0.057(7) Uani 0.467(10) 1 d . U P A 2
H59A H 0.766143 1.402206 0.849900 0.069 Uiso 0.467(10) 1 calc R U P A 2
H59B H 0.928555 1.312422 0.838874 0.069 Uiso 0.467(10) 1 calc R U P A 2
C57 C 0.474(4) 1.045(2) 0.9558(4) 0.082(18) Uani 0.467(10) 1 d D . P A 2
H57A H 0.552145 0.961889 0.964036 0.099 Uiso 0.467(10) 1 calc R U P A 2
H57B H 0.388017 1.046329 0.966824 0.099 Uiso 0.467(10) 1 calc R U P A 2
C60 C 0.866(5) 1.285(5) 0.8950(16) 0.10(2) Uani 0.467(10) 1 d . . P A 2
H60A H 0.946995 1.196295 0.898118 0.122 Uiso 0.467(10) 1 calc R U P A 2
H60B H 0.881895 1.354261 0.907043 0.122 Uiso 0.467(10) 1 calc R U P A 2
C61 C 0.815(2) 1.105(2) 0.7800(9) 0.048(7) Uani 0.467(10) 1 d . . P A 2
H61A H 0.806394 1.120471 0.751933 0.058 Uiso 0.467(10) 1 calc R U P A 2
H61B H 0.899086 1.019243 0.783009 0.058 Uiso 0.467(10) 1 calc R U P A 2
C65 C 0.504(3) 1.109(3) 0.8061(9) 0.046(8) Uani 0.467(10) 1 d . U P A 2
H65A H 0.428296 1.115721 0.791719 0.055 Uiso 0.467(10) 1 calc R U P A 2
H65B H 0.573017 1.013705 0.807236 0.055 Uiso 0.467(10) 1 calc R U P A 2
C63 C 0.362(3) 1.112(2) 0.8575(7) 0.034(5) Uani 0.467(10) 1 d . U P A 2
H63A H 0.272452 1.163161 0.846687 0.041 Uiso 0.467(10) 1 calc R U P A 2
H63B H 0.399696 1.016223 0.850181 0.041 Uiso 0.467(10) 1 calc R U P A 2
C66 C 0.569(2) 1.186(2) 0.7855(7) 0.028(5) Uani 0.467(10) 1 d . . P A 2
H66A H 0.565450 1.187813 0.757011 0.033 Uiso 0.467(10) 1 calc R U P A 2
H66B H 0.534070 1.277579 0.796229 0.033 Uiso 0.467(10) 1 calc R U P A 2
C68 C 0.625(2) 1.2791(19) 0.9649(13) 0.122(18) Uani 0.467(10) 1 d D U P A 2
H68A H 0.634265 1.269133 0.993067 0.147 Uiso 0.467(10) 1 calc R U P A 2
H68B H 0.533014 1.356477 0.962749 0.147 Uiso 0.467(10) 1 calc R U P A 2
C67 C 0.718(2) 1.338(2) 0.9524(4) 0.039(6) Uani 0.467(10) 1 d D U P A 2
H67A H 0.670909 1.437484 0.954140 0.047 Uiso 0.467(10) 1 calc R U P A 2
H67B H 0.803127 1.300042 0.965757 0.047 Uiso 0.467(10) 1 calc R U P A 2
C64 C 0.345(2) 1.126(2) 0.8972(7) 0.024(5) Uani 0.467(10) 1 d . U P A 2
H64A H 0.277353 1.097254 0.907966 0.028 Uiso 0.467(10) 1 calc R U P A 2
H64B H 0.307872 1.222099 0.904427 0.028 Uiso 0.467(10) 1 calc R U P A 2
O1 O 1.4061(6) 0.1714(6) 0.55512(19) 0.0294(15) Uani 1 1 d . . . . .
O2 O 1.1340(7) 0.3889(6) 0.54203(19) 0.0301(15) Uani 1 1 d . . . . .
O3 O 0.9950(6) 0.3541(6) 0.6109(2) 0.0286(15) Uani 1 1 d . . . . .
O4 O 1.0807(6) 0.3808(6) 0.68267(18) 0.0259(14) Uani 1 1 d . . . . .
O5 O 1.5116(6) 0.2591(6) 0.61063(19) 0.0270(14) Uani 1 1 d . . . . .
O6 O 1.3637(6) 0.3002(6) 0.68373(18) 0.0254(14) Uani 1 1 d . . . . .
Si1 Si 1.1087(2) 0.6257(2) 0.83318(7) 0.0182(5) Uani 1 1 d . . . . .
Si2 Si 1.0041(2) 0.7920(2) 0.88259(7) 0.0229(5) Uani 1 1 d . . . . .
Si3 Si 0.9366(3) 0.6836(3) 0.93166(8) 0.0307(6) Uani 1 1 d . . . . .
Si4 Si 1.1908(3) 0.7878(3) 0.91031(8) 0.0313(6) Uani 1 1 d . . . . .
Si5 Si 1.1799(3) 0.7635(2) 0.75271(7) 0.0205(5) Uani 1 1 d . . . . .
Si7 Si 1.1084(2) 0.8148(2) 0.55914(7) 0.0166(5) Uani 1 1 d . . . . .
Si8 Si 1.2103(2) 0.6992(2) 0.61401(7) 0.0153(5) Uani 1 1 d . . . . .
Si9 Si 1.1104(2) 0.8714(2) 0.66215(7) 0.0159(5) Uani 1 1 d . . . . .
Si10 Si 1.4293(2) 0.6771(2) 0.59708(7) 0.0190(5) Uani 1 1 d . . . . .
K1 K 0.7049(2) 1.0947(2) 0.88114(7) 0.0430(6) Uani 1 1 d . . . . .
K2 K 1.23298(18) 0.37926(17) 0.61318(6) 0.0212(4) Uani 1 1 d . . . . .
C1 C 0.7148(9) 0.9053(9) 0.7160(3) 0.027(2) Uani 1 1 d . . . . .
H1 H 0.703008 0.941839 0.741246 0.032 Uiso 1 1 calc R U . . .
C2 C 0.7466(9) 0.7999(9) 0.6429(3) 0.027(2) Uani 1 1 d . . . . .
H2 H 0.757441 0.762139 0.617817 0.032 Uiso 1 1 calc R U . . .
C3 C 0.8460(8) 0.8172(8) 0.6996(2) 0.0185(18) Uani 1 1 d . . . . .
C4 C 0.8630(8) 0.7663(8) 0.6632(3) 0.0187(18) Uani 1 1 d . . . . .
H4 H 0.952704 0.708541 0.651496 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6172(9) 0.8877(9) 0.6596(3) 0.026(2) Uani 1 1 d . . . . .
H5 H 0.539005 0.911704 0.645875 0.032 Uiso 1 1 calc R U . . .
C6 C 0.6011(9) 0.9403(9) 0.6958(3) 0.032(2) Uani 1 1 d . . . . .
H6 H 0.511820 1.000914 0.707129 0.038 Uiso 1 1 calc R U . . .
C7 C 0.8539(9) 0.6957(8) 0.7759(2) 0.0229(19) Uani 1 1 d . . . . .
C8 C 0.7759(9) 0.7481(9) 0.8111(3) 0.025(2) Uani 1 1 d . . . . .
H8 H 0.798802 0.799627 0.827106 0.030 Uiso 1 1 calc R U . . .
C9 C 0.8193(9) 0.6173(8) 0.7537(3) 0.0216(18) Uani 1 1 d . . . . .
H9 H 0.871408 0.580080 0.729594 0.026 Uiso 1 1 calc R U . . .
C10 C 0.7117(9) 0.5929(9) 0.7658(3) 0.028(2) Uani 1 1 d . . . . .
H10 H 0.689690 0.539657 0.750129 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6353(9) 0.6460(10) 0.8009(3) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.562476 0.627250 0.809757 0.041 Uiso 1 1 calc R U . . .
C12 C 0.6656(9) 0.7265(10) 0.8230(3) 0.032(2) Uani 1 1 d . . . . .
H12 H 0.610565 0.767011 0.846471 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9689(8) 0.7243(8) 0.7627(2) 0.0190(18) Uani 1 1 d . . . . .
C14 C 0.9700(9) 0.7819(8) 0.7218(3) 0.0197(18) Uani 1 1 d . . . . .
C15 C 1.0755(8) 0.7004(7) 0.7838(2) 0.0157(17) Uani 1 1 d . . . . .
C16 C 1.0764(8) 0.8038(7) 0.7099(2) 0.0173(17) Uani 1 1 d . . . . .
C17 C 0.9434(8) 1.0229(8) 0.6515(3) 0.0188(18) Uani 1 1 d . . . . .
H17A H 0.883914 0.993293 0.640471 0.028 Uiso 1 1 calc R U . . .
H17B H 0.963284 1.079672 0.632875 0.028 Uiso 1 1 calc R U . . .
H17C H 0.896844 1.074140 0.675561 0.028 Uiso 1 1 calc R U . . .
C18 C 1.2231(9) 0.9496(8) 0.6727(3) 0.0228(19) Uani 1 1 d . . . . .
H18A H 1.178769 1.013025 0.694690 0.034 Uiso 1 1 calc R U . . .
H18B H 1.235320 0.996957 0.649828 0.034 Uiso 1 1 calc R U . . .
H18C H 1.313045 0.879067 0.679164 0.034 Uiso 1 1 calc R U . . .
C19 C 0.9328(9) 0.8304(8) 0.5569(3) 0.0234(19) Uani 1 1 d . . . . .
H19A H 0.871221 0.885135 0.579007 0.035 Uiso 1 1 calc R U . . .
H19B H 0.939274 0.741127 0.557957 0.035 Uiso 1 1 calc R U . . .
H19C H 0.896235 0.873085 0.532684 0.035 Uiso 1 1 calc R U . . .
C20 C 1.2083(9) 0.7215(9) 0.5129(3) 0.026(2) Uani 1 1 d . . . . .
H20A H 1.153458 0.762137 0.491023 0.038 Uiso 1 1 calc R U . . .
H20B H 1.228742 0.627566 0.514880 0.038 Uiso 1 1 calc R U . . .
H20C H 1.294476 0.726350 0.508826 0.038 Uiso 1 1 calc R U . . .
C21 C 1.4486(9) 0.8224(9) 0.5743(3) 0.025(2) Uani 1 1 d . . . . .
H21A H 1.395759 0.902785 0.590783 0.038 Uiso 1 1 calc R U . . .
H21B H 1.414066 0.839289 0.548584 0.038 Uiso 1 1 calc R U . . .
H21C H 1.545904 0.800101 0.571620 0.038 Uiso 1 1 calc R U . . .
C22 C 1.5409(8) 0.6242(9) 0.6384(3) 0.0237(19) Uani 1 1 d . . . . .
H22A H 1.549847 0.538992 0.648425 0.036 Uiso 1 1 calc R U . . .
H22B H 1.498851 0.692834 0.659119 0.036 Uiso 1 1 calc R U . . .
H22C H 1.632069 0.613283 0.629252 0.036 Uiso 1 1 calc R U . . .
C23 C 1.0577(8) 0.4864(8) 0.8362(3) 0.0219(19) Uani 1 1 d . . . . .
H23A H 0.957393 0.525999 0.840714 0.033 Uiso 1 1 calc R U . . .
H23B H 1.099995 0.427510 0.857687 0.033 Uiso 1 1 calc R U . . .
H23C H 1.089582 0.434310 0.811844 0.033 Uiso 1 1 calc R U . . .
C24 C 1.3015(9) 0.5255(9) 0.8316(3) 0.0246(19) Uani 1 1 d . . . . .
H24A H 1.336848 0.465792 0.808679 0.037 Uiso 1 1 calc R U . . .
H24B H 1.326613 0.472188 0.855041 0.037 Uiso 1 1 calc R U . . .
H24C H 1.341436 0.586507 0.830147 0.037 Uiso 1 1 calc R U . . .
C25 C 1.0829(9) 0.9908(8) 0.5518(3) 0.025(2) Uani 1 1 d . . . . .
H25A H 1.168990 0.992366 0.554884 0.038 Uiso 1 1 calc R U . . .
H25B H 1.010579 1.051680 0.570978 0.038 Uiso 1 1 calc R U . . .
H25C H 1.055761 1.019618 0.525608 0.038 Uiso 1 1 calc R U . . .
C26 C 1.5286(10) 0.5364(9) 0.5601(3) 0.032(2) Uani 1 1 d . . . . .
H26A H 1.617575 0.532341 0.551878 0.048 Uiso 1 1 calc R U . . .
H26B H 1.476077 0.552607 0.537608 0.048 Uiso 1 1 calc R U . . .
H26C H 1.543717 0.451208 0.571777 0.048 Uiso 1 1 calc R U . . .
C27 C 1.3646(9) 0.6414(11) 0.7415(3) 0.036(2) Uani 1 1 d . . . . .
H27A H 1.372706 0.563434 0.727699 0.054 Uiso 1 1 calc R U . . .
H27B H 1.408597 0.612680 0.765737 0.054 Uiso 1 1 calc R U . . .
H27C H 1.409947 0.683789 0.725234 0.054 Uiso 1 1 calc R U . . .
C28 C 1.1289(12) 0.9210(11) 0.9493(3) 0.042(3) Uani 1 1 d . . . . .
H28A H 1.205675 0.934880 0.955474 0.063 Uiso 1 1 calc R U . . .
H28B H 1.092647 0.892635 0.972582 0.063 Uiso 1 1 calc R U . . .
H28C H 1.056092 1.004810 0.940151 0.063 Uiso 1 1 calc R U . . .
C29 C 1.0554(13) 0.5031(11) 0.9437(3) 0.047(3) Uani 1 1 d . . . . .
H29A H 1.011071 0.474917 0.965115 0.071 Uiso 1 1 calc R U . . .
H29B H 1.141668 0.495413 0.951222 0.071 Uiso 1 1 calc R U . . .
H29C H 1.074793 0.445580 0.920821 0.071 Uiso 1 1 calc R U . . .
C30 C 0.8933(13) 0.7778(12) 0.9791(3) 0.048(3) Uani 1 1 d . . . . .
H30A H 0.832682 0.873198 0.975161 0.071 Uiso 1 1 calc R U . . .
H30B H 0.978121 0.766254 0.988951 0.071 Uiso 1 1 calc R U . . .
H30C H 0.846685 0.743067 0.997899 0.071 Uiso 1 1 calc R U . . .
C31 C 0.7738(11) 0.6815(12) 0.9217(3) 0.044(3) Uani 1 1 d . . . . .
H31A H 0.746417 0.638041 0.943065 0.066 Uiso 1 1 calc R U . . .
H31B H 0.789539 0.631862 0.897429 0.066 Uiso 1 1 calc R U . . .
H31C H 0.700533 0.773694 0.919427 0.066 Uiso 1 1 calc R U . . .
C32 C 1.1705(17) 0.9160(13) 0.7755(4) 0.063(4) Uani 1 1 d . . . . .
H32A H 1.196733 0.896271 0.802090 0.095 Uiso 1 1 calc R U . . .
H32B H 1.076312 0.989903 0.776001 0.095 Uiso 1 1 calc R U . . .
H32C H 1.233499 0.941642 0.760376 0.095 Uiso 1 1 calc R U . . .
C33 C 1.3161(12) 0.6272(10) 0.9343(4) 0.049(3) Uani 1 1 d . . . . .
H33A H 1.349295 0.551326 0.916038 0.074 Uiso 1 1 calc R U . . .
H33B H 1.268808 0.611086 0.957583 0.074 Uiso 1 1 calc R U . . .
H33C H 1.394257 0.636982 0.941464 0.074 Uiso 1 1 calc R U . . .
C34 C 1.3363(11) 0.1773(10) 0.5225(3) 0.033(2) Uani 1 1 d . . . . .
H34A H 1.283156 0.128057 0.528076 0.040 Uiso 1 1 calc R U . . .
H34B H 1.404692 0.132192 0.500133 0.040 Uiso 1 1 calc R U . . .
C35 C 1.2390(12) 0.3205(10) 0.5119(3) 0.036(2) Uani 1 1 d . . . . .
H35A H 1.292131 0.369603 0.506041 0.044 Uiso 1 1 calc R U . . .
H35B H 1.196509 0.319014 0.488138 0.044 Uiso 1 1 calc R U . . .
C36 C 1.0216(10) 0.3578(9) 0.5417(3) 0.031(2) Uani 1 1 d . . . . .
H36A H 1.057728 0.259489 0.540870 0.038 Uiso 1 1 calc R U . . .
H36B H 0.971549 0.395957 0.518537 0.038 Uiso 1 1 calc R U . . .
C37 C 0.9276(10) 0.4159(9) 0.5774(3) 0.032(2) Uani 1 1 d . . . . .
H37A H 0.896125 0.513347 0.578845 0.039 Uiso 1 1 calc R U . . .
H37B H 0.845704 0.402807 0.576545 0.039 Uiso 1 1 calc R U . . .
C38 C 0.9063(10) 0.3950(9) 0.6452(3) 0.030(2) Uani 1 1 d . . . . .
H38A H 0.833583 0.368422 0.644020 0.036 Uiso 1 1 calc R U . . .
H38B H 0.861403 0.493802 0.648057 0.036 Uiso 1 1 calc R U . . .
C39 C 0.9858(9) 0.3317(9) 0.6795(3) 0.028(2) Uani 1 1 d . . . . .
H39A H 0.922168 0.354029 0.703448 0.033 Uiso 1 1 calc R U . . .
H39B H 1.035659 0.233016 0.675994 0.033 Uiso 1 1 calc R U . . .
C40 C 1.5977(9) 0.1605(9) 0.5816(3) 0.031(2) Uani 1 1 d . . . . .
H40A H 1.621707 0.069975 0.591550 0.037 Uiso 1 1 calc R U . . .
H40B H 1.683973 0.165763 0.575413 0.037 Uiso 1 1 calc R U . . .
C41 C 1.5261(11) 0.1824(10) 0.5461(3) 0.036(2) Uani 1 1 d . . . . .
H41A H 1.502637 0.272443 0.535961 0.044 Uiso 1 1 calc R U . . .
H41B H 1.586924 0.114875 0.525936 0.044 Uiso 1 1 calc R U . . .
C42 C 1.5728(9) 0.2488(9) 0.6456(3) 0.027(2) Uani 1 1 d . . . . .
H42A H 1.647498 0.273442 0.641108 0.032 Uiso 1 1 calc R U . . .
H42B H 1.612893 0.155475 0.654831 0.032 Uiso 1 1 calc R U . . .
C43 C 1.4650(9) 0.3409(9) 0.6753(3) 0.025(2) Uani 1 1 d . . . . .
H43A H 1.507358 0.340205 0.699297 0.030 Uiso 1 1 calc R U . . .
H43B H 1.422332 0.433469 0.665537 0.030 Uiso 1 1 calc R U . . .
C44 C 1.2609(10) 0.3794(10) 0.7135(3) 0.031(2) Uani 1 1 d . . . . .
H44A H 1.221204 0.475552 0.707251 0.037 Uiso 1 1 calc R U . . .
H44B H 1.301474 0.365573 0.738580 0.037 Uiso 1 1 calc R U . . .
C45 C 1.1525(9) 0.3371(9) 0.7162(3) 0.026(2) Uani 1 1 d . . . . .
H45A H 1.194758 0.238340 0.717850 0.031 Uiso 1 1 calc R U . . .
H45B H 1.088365 0.377146 0.739742 0.031 Uiso 1 1 calc R U . . .
C46 C 1.3042(12) 0.8313(13) 0.8756(4) 0.050(3) Uani 1 1 d . . . . .
H46A H 1.247195 0.912640 0.861788 0.074 Uiso 1 1 calc R U . . .
H46B H 1.357294 0.757243 0.856919 0.074 Uiso 1 1 calc R U . . .
H46C H 1.367360 0.846729 0.890082 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O7 C51 1.40(3) . ?
O7 C49 1.46(3) . ?
O7 K1 2.871(17) . ?
O8 C50 1.43(3) . ?
O8 C70 1.44(3) . ?
O8 K1 2.792(13) . ?
O9 C56 1.40(3) . ?
O9 C69 1.46(3) . ?
O9 K1 2.795(17) . ?
O10 C54 1.40(2) . ?
O10 C55 1.36(3) . ?
O10 K1 2.899(16) . ?
O11 C47 1.4399(11) . ?
O11 C53 1.36(3) . ?
O11 K1 2.946(16) . ?
O12 C48 1.4400(12) . ?
O12 C52 1.42(3) . ?
O12 K1 2.961(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.5000(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.36(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.48(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.50(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.52(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.48(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
O13 C65 1.33(3) . ?
O13 C63 1.43(3) . ?
O13 K1 2.966(18) . ?
O14 C61 1.42(3) . ?
O14 C66 1.41(3) . ?
O14 K1 2.917(18) . ?
O15 C57 1.4400(12) . ?
O15 C64 1.50(3) . ?
O15 K1 2.942(19) . ?
O16 C58 1.4400(12) . ?
O16 C68 1.4400(12) . ?
O16 K1 2.709(18) . ?
O17 C60 1.48(6) . ?
O17 C67 1.4401(12) . ?
O17 K1 2.676(19) . ?
O18 C62 1.34(4) . ?
O18 C59 1.44(4) . ?
O18 K1 2.64(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.52(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.5000(12) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.51(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.50(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.38(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C67 1.5000(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O1 K2 2.919(7) . ?
O1 C34 1.412(12) . ?
O1 C41 1.399(12) . ?
O2 K2 2.773(7) . ?
O2 C35 1.416(12) . ?
O2 C36 1.448(11) . ?
O3 K2 2.794(7) . ?
O3 C37 1.420(11) . ?
O3 C38 1.404(11) . ?
O4 K2 2.799(7) . ?
O4 C39 1.418(11) . ?
O4 C45 1.414(11) . ?
O5 K2 2.715(6) . ?
O5 C40 1.428(11) . ?
O5 C42 1.422(11) . ?
O6 K2 2.864(7) . ?
O6 C43 1.408(10) . ?
O6 C44 1.423(11) . ?
Si1 Si2 2.358(3) . ?
Si1 C15 1.875(8) . ?
Si1 C23 1.911(9) . ?
Si1 C24 1.882(9) . ?
Si2 Si3 2.338(4) . ?
Si2 Si4 2.345(4) . ?
Si2 K1 3.467(3) . ?
Si3 C29 1.897(11) . ?
Si3 C30 1.880(11) . ?
Si3 C31 1.882(12) . ?
Si4 C28 1.879(10) . ?
Si4 C33 1.916(11) . ?
Si4 C46 1.879(12) . ?
Si5 C15 1.874(8) . ?
Si5 C16 1.877(9) . ?
Si5 C27 1.858(10) . ?
Si5 C32 1.875(11) . ?
Si7 Si8 2.340(3) . ?
Si7 C19 1.879(9) . ?
Si7 C20 1.885(9) . ?
Si7 C25 1.891(9) . ?
Si8 Si9 2.366(3) . ?
Si8 Si10 2.337(3) . ?
Si8 K2 3.516(3) . ?
Si9 C16 1.883(9) . ?
Si9 C17 1.897(8) . ?
Si9 C18 1.908(9) . ?
Si10 C21 1.900(8) . ?
Si10 C22 1.879(9) . ?
Si10 C26 1.891(10) . ?
C1 H1 0.9500 . ?
C1 C3 1.390(12) . ?
C1 C6 1.385(13) . ?
C2 H2 0.9500 . ?
C2 C4 1.416(12) . ?
C2 C5 1.380(13) . ?
C3 C4 1.361(12) . ?
C3 C14 1.519(12) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.361(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(12) . ?
C7 C9 1.398(13) . ?
C7 C13 1.487(13) . ?
C8 H8 0.9500 . ?
C8 C12 1.380(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.542(12) . ?
C13 C15 1.365(12) . ?
C14 C16 1.342(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.523(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.482(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.503(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.479(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.490(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.486(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
C51 O7 C49 112.7(19) . . ?
C51 O7 K1 111.2(14) . . ?
C49 O7 K1 108.8(15) . . ?
C50 O8 C70 118.5(18) . . ?
C50 O8 K1 112.8(14) . . ?
C70 O8 K1 115.5(15) . . ?
C56 O9 C69 112(2) . . ?
C56 O9 K1 111.3(13) . . ?
C69 O9 K1 124.4(16) . . ?
C54 O10 K1 120.6(13) . . ?
C55 O10 C54 116.3(18) . . ?
C55 O10 K1 117.2(16) . . ?
C47 O11 K1 113.6(14) . . ?
C53 O11 C47 119.0(16) . . ?
C53 O11 K1 108.5(12) . . ?
C48 O12 K1 99.5(14) . . ?
C52 O12 C48 112.7(17) . . ?
C52 O12 K1 113.1(10) . . ?
O12 C48 H48A 111.2 . . ?
O12 C48 H48B 111.2 . . ?
O12 C48 C47 103.0(16) . . ?
H48A C48 H48B 109.1 . . ?
C47 C48 H48A 111.2 . . ?
C47 C48 H48B 111.2 . . ?
O11 C47 C48 85.8(15) . . ?
O11 C47 H47A 114.3 . . ?
O11 C47 H47B 114.3 . . ?
C48 C47 H47A 114.3 . . ?
C48 C47 H47B 114.3 . . ?
H47A C47 H47B 111.5 . . ?
O8 C50 H50A 108.7 . . ?
O8 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C49 C50 O8 114(2) . . ?
C49 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
O12 C52 H52A 110.1 . . ?
O12 C52 H52B 110.1 . . ?
O12 C52 C51 107.9(17) . . ?
H52A C52 H52B 108.4 . . ?
C51 C52 H52A 110.1 . . ?
C51 C52 H52B 110.1 . . ?
O7 C51 C52 108(2) . . ?
O7 C51 H51A 110.2 . . ?
O7 C51 H51B 110.2 . . ?
C52 C51 H51A 110.2 . . ?
C52 C51 H51B 110.2 . . ?
H51A C51 H51B 108.5 . . ?
O10 C54 H54A 110.4 . . ?
O10 C54 H54B 110.4 . . ?
O10 C54 C53 106.8(17) . . ?
H54A C54 H54B 108.6 . . ?
C53 C54 H54A 110.4 . . ?
C53 C54 H54B 110.4 . . ?
O11 C53 C54 114.8(17) . . ?
O11 C53 H53A 108.6 . . ?
O11 C53 H53B 108.6 . . ?
C54 C53 H53A 108.6 . . ?
C54 C53 H53B 108.6 . . ?
H53A C53 H53B 107.5 . . ?
O10 C55 H55A 109.4 . . ?
O10 C55 H55B 109.4 . . ?
O10 C55 C56 111.1(18) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
O9 C56 C55 111.8(18) . . ?
O9 C56 H56A 109.3 . . ?
O9 C56 H56B 109.3 . . ?
C55 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 107.9 . . ?
O7 C49 H49A 109.6 . . ?
O7 C49 H49B 109.6 . . ?
C50 C49 O7 110(2) . . ?
C50 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
O8 C70 H70A 105.9 . . ?
O8 C70 H70B 105.9 . . ?
O8 C70 C69 126(2) . . ?
H70A C70 H70B 106.2 . . ?
C69 C70 H70A 105.9 . . ?
C69 C70 H70B 105.9 . . ?
O9 C69 C70 104(2) . . ?
O9 C69 H69A 110.9 . . ?
O9 C69 H69B 110.9 . . ?
C70 C69 H69A 110.9 . . ?
C70 C69 H69B 110.9 . . ?
H69A C69 H69B 108.9 . . ?
C65 O13 C63 109(2) . . ?
C65 O13 K1 104.0(17) . . ?
C63 O13 K1 119.6(13) . . ?
C61 O14 K1 107.6(15) . . ?
C66 O14 C61 117(2) . . ?
C66 O14 K1 112.3(12) . . ?
C57 O15 C64 116.2(19) . . ?
C57 O15 K1 109.4(18) . . ?
C64 O15 K1 114.8(12) . . ?
C58 O16 C68 120.5(18) . . ?
C58 O16 K1 121.6(15) . . ?
C68 O16 K1 107(2) . . ?
C60 O17 K1 109(2) . . ?
C67 O17 C60 107(2) . . ?
C67 O17 K1 133.9(16) . . ?
C62 O18 C59 110(2) . . ?
C62 O18 K1 128(2) . . ?
C59 O18 K1 119.6(17) . . ?
O18 C62 H62A 109.6 . . ?
O18 C62 H62B 109.6 . . ?
O18 C62 C61 110(3) . . ?
H62A C62 H62B 108.1 . . ?
C61 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
O16 C58 H58A 109.5 . . ?
O16 C58 H58B 109.5 . . ?
O16 C58 C57 111(2) . . ?
H58A C58 H58B 108.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
O18 C59 H59A 109.9 . . ?
O18 C59 H59B 109.9 . . ?
O18 C59 C60 109(3) . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 109.9 . . ?
C60 C59 H59B 109.9 . . ?
O15 C57 C58 113(2) . . ?
O15 C57 H57A 108.9 . . ?
O15 C57 H57B 108.9 . . ?
C58 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
O17 C60 C59 106(3) . . ?
O17 C60 H60A 110.5 . . ?
O17 C60 H60B 110.5 . . ?
C59 C60 H60A 110.5 . . ?
C59 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
O14 C61 C62 113(2) . . ?
O14 C61 H61A 108.9 . . ?
O14 C61 H61B 108.9 . . ?
C62 C61 H61A 108.9 . . ?
C62 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
O13 C65 H65A 109.8 . . ?
O13 C65 H65B 109.8 . . ?
O13 C65 C66 110(2) . . ?
H65A C65 H65B 108.2 . . ?
C66 C65 H65A 109.8 . . ?
C66 C65 H65B 109.8 . . ?
O13 C63 H63A 109.8 . . ?
O13 C63 H63B 109.8 . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 O13 109(2) . . ?
C64 C63 H63A 109.8 . . ?
C64 C63 H63B 109.8 . . ?
O14 C66 C65 91(2) . . ?
O14 C66 H66A 113.5 . . ?
O14 C66 H66B 113.5 . . ?
C65 C66 H66A 113.5 . . ?
C65 C66 H66B 113.5 . . ?
H66A C66 H66B 110.8 . . ?
O16 C68 H68A 101.9 . . ?
O16 C68 H68B 101.9 . . ?
O16 C68 C67 141(3) . . ?
H68A C68 H68B 104.7 . . ?
C67 C68 H68A 101.9 . . ?
C67 C68 H68B 101.9 . . ?
O17 C67 C68 92(2) . . ?
O17 C67 H67A 113.3 . . ?
O17 C67 H67B 113.3 . . ?
C68 C67 H67A 113.3 . . ?
C68 C67 H67B 113.3 . . ?
H67A C67 H67B 110.7 . . ?
O15 C64 H64A 109.6 . . ?
O15 C64 H64B 109.6 . . ?
C63 C64 O15 110.4(19) . . ?
C63 C64 H64A 109.6 . . ?
C63 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
C34 O1 K2 112.3(5) . . ?
C41 O1 K2 107.3(5) . . ?
C41 O1 C34 113.9(8) . . ?
C35 O2 K2 113.4(6) . . ?
C35 O2 C36 112.0(7) . . ?
C36 O2 K2 116.6(5) . . ?
C37 O3 K2 110.7(5) . . ?
C38 O3 K2 114.3(5) . . ?
C38 O3 C37 112.9(7) . . ?
C39 O4 K2 114.9(5) . . ?
C45 O4 K2 117.2(5) . . ?
C45 O4 C39 113.4(7) . . ?
C40 O5 K2 121.8(5) . . ?
C42 O5 K2 118.6(5) . . ?
C42 O5 C40 114.5(7) . . ?
C43 O6 K2 98.7(5) . . ?
C43 O6 C44 113.1(7) . . ?
C44 O6 K2 105.4(5) . . ?
C15 Si1 Si2 111.4(3) . . ?
C15 Si1 C23 107.7(4) . . ?
C15 Si1 C24 104.7(4) . . ?
C23 Si1 Si2 115.7(3) . . ?
C24 Si1 Si2 115.1(3) . . ?
C24 Si1 C23 101.1(4) . . ?
Si1 Si2 K1 127.76(12) . . ?
Si3 Si2 Si1 102.41(13) . . ?
Si3 Si2 Si4 98.54(14) . . ?
Si3 Si2 K1 100.51(11) . . ?
Si4 Si2 Si1 103.74(13) . . ?
Si4 Si2 K1 118.35(12) . . ?
C29 Si3 Si2 120.7(4) . . ?
C30 Si3 Si2 110.4(4) . . ?
C30 Si3 C29 104.6(5) . . ?
C30 Si3 C31 105.0(5) . . ?
C31 Si3 Si2 111.2(4) . . ?
C31 Si3 C29 103.5(6) . . ?
C28 Si4 Si2 110.6(4) . . ?
C28 Si4 C33 104.5(5) . . ?
C28 Si4 C46 102.9(5) . . ?
C33 Si4 Si2 119.1(4) . . ?
C46 Si4 Si2 113.7(4) . . ?
C46 Si4 C33 104.4(6) . . ?
C15 Si5 C16 96.0(4) . . ?
C15 Si5 C32 110.7(5) . . ?
C27 Si5 C15 115.7(4) . . ?
C27 Si5 C16 113.8(4) . . ?
C27 Si5 C32 107.6(6) . . ?
C32 Si5 C16 112.8(5) . . ?
C19 Si7 Si8 111.7(3) . . ?
C19 Si7 C20 104.1(4) . . ?
C19 Si7 C25 104.6(4) . . ?
C20 Si7 Si8 111.7(3) . . ?
C20 Si7 C25 104.5(4) . . ?
C25 Si7 Si8 118.9(3) . . ?
Si7 Si8 Si9 101.63(11) . . ?
Si7 Si8 K2 109.39(10) . . ?
Si9 Si8 K2 130.50(10) . . ?
Si10 Si8 Si7 97.40(12) . . ?
Si10 Si8 Si9 104.31(12) . . ?
Si10 Si8 K2 108.67(9) . . ?
C16 Si9 Si8 110.4(3) . . ?
C16 Si9 C17 107.2(4) . . ?
C16 Si9 C18 105.1(4) . . ?
C17 Si9 Si8 116.1(3) . . ?
C17 Si9 C18 102.6(4) . . ?
C18 Si9 Si8 114.6(3) . . ?
C21 Si10 Si8 120.0(3) . . ?
C22 Si10 Si8 113.4(3) . . ?
C22 Si10 C21 105.1(4) . . ?
C22 Si10 C26 103.1(4) . . ?
C26 Si10 Si8 110.3(3) . . ?
C26 Si10 C21 103.2(4) . . ?
O7 K1 O10 154.3(4) . . ?
O7 K1 O11 109.6(5) . . ?
O7 K1 O12 58.2(5) . . ?
O8 K1 O7 60.9(5) . . ?
O8 K1 O9 60.3(4) . . ?
O8 K1 O10 119.7(5) . . ?
O8 K1 O11 155.0(4) . . ?
O8 K1 O12 104.1(4) . . ?
O9 K1 O7 116.7(5) . . ?
O9 K1 O10 59.6(5) . . ?
O9 K1 O11 113.2(4) . . ?
O9 K1 O12 118.3(4) . . ?
O10 K1 O11 57.7(5) . . ?
O10 K1 O12 99.6(5) . . ?
O11 K1 O12 55.7(4) . . ?
O14 K1 O13 55.9(5) . . ?
O14 K1 O15 106.1(4) . . ?
O15 K1 O13 55.8(5) . . ?
O16 K1 O13 102.8(5) . . ?
O16 K1 O14 156.6(4) . . ?
O16 K1 O15 61.0(5) . . ?
O17 K1 O13 121.2(5) . . ?
O17 K1 O14 118.0(5) . . ?
O17 K1 O15 118.7(6) . . ?
O17 K1 O16 61.9(6) . . ?
O18 K1 O13 102.2(6) . . ?
O18 K1 O14 59.7(6) . . ?
O18 K1 O15 156.4(6) . . ?
O18 K1 O16 124.2(6) . . ?
O18 K1 O17 62.4(7) . . ?
O1 K2 Si8 123.50(14) . . ?
O2 K2 O1 61.72(19) . . ?
O2 K2 O3 61.2(2) . . ?
O2 K2 O4 121.2(2) . . ?
O2 K2 O6 166.00(18) . . ?
O2 K2 Si8 98.85(14) . . ?
O3 K2 O1 97.20(19) . . ?
O3 K2 O4 60.6(2) . . ?
O3 K2 O6 115.9(2) . . ?
O3 K2 Si8 119.86(14) . . ?
O4 K2 O1 133.37(18) . . ?
O4 K2 O6 59.85(18) . . ?
O4 K2 Si8 102.68(14) . . ?
O5 K2 O1 58.88(19) . . ?
O5 K2 O2 114.2(2) . . ?
O5 K2 O3 148.47(19) . . ?
O5 K2 O4 119.1(2) . . ?
O5 K2 O6 60.26(19) . . ?
O5 K2 Si8 91.49(15) . . ?
O6 K2 O1 106.67(18) . . ?
O6 K2 Si8 94.25(13) . . ?
C3 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C6 C1 C3 120.6(9) . . ?
C4 C2 H2 120.2 . . ?
C5 C2 H2 120.2 . . ?
C5 C2 C4 119.6(9) . . ?
C1 C3 C14 120.0(8) . . ?
C4 C3 C1 119.6(8) . . ?
C4 C3 C14 120.3(7) . . ?
C2 C4 H4 120.1 . . ?
C3 C4 C2 119.8(8) . . ?
C3 C4 H4 120.1 . . ?
C2 C5 H5 119.8 . . ?
C6 C5 C2 120.4(8) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(9) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C9 117.7(8) . . ?
C8 C7 C13 120.6(8) . . ?
C9 C7 C13 121.7(8) . . ?
C7 C8 H8 119.4 . . ?
C12 C8 C7 121.2(9) . . ?
C12 C8 H8 119.4 . . ?
C7 C9 H9 119.3 . . ?
C10 C9 C7 121.5(8) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.9(9) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(9) . . ?
C12 C11 H11 120.2 . . ?
C8 C12 C11 120.0(9) . . ?
C8 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C13 C14 118.0(7) . . ?
C15 C13 C7 124.5(8) . . ?
C15 C13 C14 117.5(8) . . ?
C3 C14 C13 117.0(7) . . ?
C16 C14 C3 125.5(8) . . ?
C16 C14 C13 117.3(8) . . ?
Si5 C15 Si1 127.7(5) . . ?
C13 C15 Si1 128.3(6) . . ?
C13 C15 Si5 104.0(6) . . ?
Si5 C16 Si9 126.7(5) . . ?
C14 C16 Si5 104.8(6) . . ?
C14 C16 Si9 128.4(7) . . ?
Si9 C17 H17A 109.5 . . ?
Si9 C17 H17B 109.5 . . ?
Si9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si9 C18 H18A 109.5 . . ?
Si9 C18 H18B 109.5 . . ?
Si9 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si7 C19 H19A 109.5 . . ?
Si7 C19 H19B 109.5 . . ?
Si7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si7 C20 H20A 109.5 . . ?
Si7 C20 H20B 109.5 . . ?
Si7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si10 C21 H21A 109.5 . . ?
Si10 C21 H21B 109.5 . . ?
Si10 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si10 C22 H22A 109.5 . . ?
Si10 C22 H22B 109.5 . . ?
Si10 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si7 C25 H25A 109.5 . . ?
Si7 C25 H25B 109.5 . . ?
Si7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si10 C26 H26A 109.5 . . ?
Si10 C26 H26B 109.5 . . ?
Si10 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si5 C27 H27A 109.5 . . ?
Si5 C27 H27B 109.5 . . ?
Si5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C32 H32A 109.5 . . ?
Si5 C32 H32B 109.5 . . ?
Si5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C34 H34A 109.1 . . ?
O1 C34 H34B 109.1 . . ?
O1 C34 C35 112.5(8) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
O2 C35 C34 112.0(8) . . ?
O2 C35 H35A 109.2 . . ?
O2 C35 H35B 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
O2 C36 H36A 110.0 . . ?
O2 C36 H36B 110.0 . . ?
O2 C36 C37 108.5(8) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
O3 C37 C36 110.6(8) . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
O3 C38 H38A 109.7 . . ?
O3 C38 H38B 109.7 . . ?
O3 C38 C39 110.0(7) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
O4 C39 C38 108.6(8) . . ?
O4 C39 H39A 110.0 . . ?
O4 C39 H39B 110.0 . . ?
C38 C39 H39A 110.0 . . ?
C38 C39 H39B 110.0 . . ?
H39A C39 H39B 108.3 . . ?
O5 C40 H40A 109.6 . . ?
O5 C40 H40B 109.6 . . ?
O5 C40 C41 110.2(7) . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
O1 C41 C40 109.0(8) . . ?
O1 C41 H41A 109.9 . . ?
O1 C41 H41B 109.9 . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
O5 C42 H42A 110.0 . . ?
O5 C42 H42B 110.0 . . ?
O5 C42 C43 108.6(7) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 110.0 . . ?
C43 C42 H42B 110.0 . . ?
O6 C43 C42 109.9(7) . . ?
O6 C43 H43A 109.7 . . ?
O6 C43 H43B 109.7 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
O6 C44 H44A 110.2 . . ?
O6 C44 H44B 110.2 . . ?
O6 C44 C45 107.6(8) . . ?
H44A C44 H44B 108.5 . . ?
C45 C44 H44A 110.2 . . ?
C45 C44 H44B 110.2 . . ?
O4 C45 C44 108.2(7) . . ?
O4 C45 H45A 110.1 . . ?
O4 C45 H45B 110.1 . . ?
C44 C45 H45A 110.1 . . ?
C44 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
Si4 C46 H46A 109.5 . . ?
Si4 C46 H46B 109.5 . . ?
Si4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
O8 C50 C49 O7 68(3) . . . . ?
O8 C70 C69 O9 -36(3) . . . . ?
O10 C54 C53 O11 -63(2) . . . . ?
O10 C55 C56 O9 59(3) . . . . ?
O12 C48 C47 O11 -99(2) . . . . ?
O12 C52 C51 O7 73(2) . . . . ?
C48 O12 C52 C51 -156.1(18) . . . . ?
C47 O11 C53 C54 -71(3) . . . . ?
C50 O8 C70 C69 164(3) . . . . ?
C52 O12 C48 C47 -161.1(15) . . . . ?
C51 O7 C49 C50 72(3) . . . . ?
C54 O10 C55 C56 179.4(18) . . . . ?
C53 O11 C47 C48 -166.7(17) . . . . ?
C55 O10 C54 C53 -177(2) . . . . ?
C56 O9 C69 C70 169(2) . . . . ?
C49 O7 C51 C52 174(2) . . . . ?
C70 O8 C50 C49 175(2) . . . . ?
C69 O9 C56 C55 157(2) . . . . ?
O13 C65 C66 O14 93(2) . . . . ?
O13 C63 C64 O15 -62(2) . . . . ?
O16 C58 C57 O15 -57(3) . . . . ?
O16 C68 C67 O17 29(5) . . . . ?
O18 C62 C61 O14 50(4) . . . . ?
O18 C59 C60 O17 -59(4) . . . . ?
C62 O18 C59 C60 -168(3) . . . . ?
C58 O16 C68 C67 -169(4) . . . . ?
C59 O18 C62 C61 176(2) . . . . ?
C57 O15 C64 C63 -177(2) . . . . ?
C60 O17 C67 C68 -160(2) . . . . ?
C61 O14 C66 C65 170(2) . . . . ?
C65 O13 C63 C64 161(2) . . . . ?
C63 O13 C65 C66 165(2) . . . . ?
C66 O14 C61 C62 79(3) . . . . ?
C68 O16 C58 C57 175(2) . . . . ?
C67 O17 C60 C59 -147(2) . . . . ?
C64 O15 C57 C58 -84(3) . . . . ?
O1 C34 C35 O2 -61.8(11) . . . . ?
O2 C36 C37 O3 -64.4(9) . . . . ?
O3 C38 C39 O4 64.6(9) . . . . ?
O5 C40 C41 O1 -60.7(10) . . . . ?
O5 C42 C43 O6 63.6(9) . . . . ?
O6 C44 C45 O4 -70.4(9) . . . . ?
Si2 Si1 C15 Si5 88.6(5) . . . . ?
Si2 Si1 C15 C13 -89.8(7) . . . . ?
Si8 Si9 C16 Si5 103.5(5) . . . . ?
Si8 Si9 C16 C14 -81.2(8) . . . . ?
K1 O7 C51 C52 -63(2) . . . . ?
K1 O7 C49 C50 -52(2) . . . . ?
K1 O8 C50 C49 -45(3) . . . . ?
K1 O8 C70 C69 25(3) . . . . ?
K1 O9 C56 C55 -59(2) . . . . ?
K1 O9 C69 C70 30(3) . . . . ?
K1 O10 C54 C53 31.1(19) . . . . ?
K1 O10 C55 C56 -28(3) . . . . ?
K1 O11 C47 C48 63.8(15) . . . . ?
K1 O11 C53 C54 60.5(18) . . . . ?
K1 O12 C48 C47 78.8(16) . . . . ?
K1 O12 C52 C51 -44.2(17) . . . . ?
K1 O13 C65 C66 -67(3) . . . . ?
K1 O13 C63 C64 42(2) . . . . ?
K1 O14 C61 C62 -49(3) . . . . ?
K1 O14 C66 C65 -64.4(17) . . . . ?
K1 O15 C57 C58 48(2) . . . . ?
K1 O15 C64 C63 54(2) . . . . ?
K1 O16 C58 C57 36(2) . . . . ?
K1 O16 C68 C67 -25(5) . . . . ?
K1 O17 C60 C59 61(3) . . . . ?
K1 O17 C67 C68 -19(2) . . . . ?
K1 O18 C62 C61 -23(4) . . . . ?
K1 O18 C59 C60 29(4) . . . . ?
K2 O1 C34 C35 36.7(9) . . . . ?
K2 O1 C41 C40 61.0(8) . . . . ?
K2 O2 C35 C34 52.5(9) . . . . ?
K2 O2 C36 C37 38.3(8) . . . . ?
K2 O3 C37 C36 57.0(8) . . . . ?
K2 O3 C38 C39 -49.3(8) . . . . ?
K2 O4 C39 C38 -46.9(8) . . . . ?
K2 O4 C45 C44 34.9(9) . . . . ?
K2 O5 C40 C41 27.2(10) . . . . ?
K2 O5 C42 C43 -14.9(8) . . . . ?
K2 O6 C43 C42 -72.4(7) . . . . ?
K2 O6 C44 C45 66.6(7) . . . . ?
C1 C3 C4 C2 -2.2(12) . . . . ?
C1 C3 C14 C13 55.8(10) . . . . ?
C1 C3 C14 C16 -120.1(10) . . . . ?
C2 C5 C6 C1 -0.2(14) . . . . ?
C3 C1 C6 C5 0.3(14) . . . . ?
C3 C14 C16 Si5 171.6(6) . . . . ?
C3 C14 C16 Si9 -4.5(12) . . . . ?
C4 C2 C5 C6 -1.1(13) . . . . ?
C4 C3 C14 C13 -126.3(8) . . . . ?
C4 C3 C14 C16 57.8(11) . . . . ?
C5 C2 C4 C3 2.3(12) . . . . ?
C6 C1 C3 C4 0.9(13) . . . . ?
C6 C1 C3 C14 178.8(8) . . . . ?
C7 C8 C12 C11 3.3(14) . . . . ?
C7 C9 C10 C11 -0.3(13) . . . . ?
C7 C13 C14 C3 5.5(10) . . . . ?
C7 C13 C14 C16 -178.3(7) . . . . ?
C7 C13 C15 Si1 1.1(12) . . . . ?
C7 C13 C15 Si5 -177.6(7) . . . . ?
C8 C7 C9 C10 0.3(12) . . . . ?
C8 C7 C13 C14 -126.8(8) . . . . ?
C8 C7 C13 C15 54.6(11) . . . . ?
C9 C7 C8 C12 -1.8(12) . . . . ?
C9 C7 C13 C14 52.4(10) . . . . ?
C9 C7 C13 C15 -126.2(9) . . . . ?
C9 C10 C11 C12 1.8(14) . . . . ?
C10 C11 C12 C8 -3.3(14) . . . . ?
C13 C7 C8 C12 177.5(8) . . . . ?
C13 C7 C9 C10 -179.0(8) . . . . ?
C13 C14 C16 Si5 -4.3(8) . . . . ?
C13 C14 C16 Si9 179.5(6) . . . . ?
C14 C3 C4 C2 179.9(7) . . . . ?
C14 C13 C15 Si1 -177.5(6) . . . . ?
C14 C13 C15 Si5 3.8(8) . . . . ?
C15 Si5 C16 Si9 -178.3(5) . . . . ?
C15 Si5 C16 C14 5.5(6) . . . . ?
C15 C13 C14 C3 -175.8(7) . . . . ?
C15 C13 C14 C16 0.4(11) . . . . ?
C16 Si5 C15 Si1 176.0(5) . . . . ?
C16 Si5 C15 C13 -5.2(6) . . . . ?
C17 Si9 C16 Si5 -129.1(5) . . . . ?
C17 Si9 C16 C14 46.2(8) . . . . ?
C18 Si9 C16 Si5 -20.5(6) . . . . ?
C18 Si9 C16 C14 154.8(7) . . . . ?
C23 Si1 C15 Si5 -143.4(5) . . . . ?
C23 Si1 C15 C13 38.2(8) . . . . ?
C24 Si1 C15 Si5 -36.3(6) . . . . ?
C24 Si1 C15 C13 145.2(7) . . . . ?
C27 Si5 C15 Si1 55.9(7) . . . . ?
C27 Si5 C15 C13 -125.3(6) . . . . ?
C27 Si5 C16 Si9 -56.7(7) . . . . ?
C27 Si5 C16 C14 127.1(6) . . . . ?
C32 Si5 C15 Si1 -66.8(7) . . . . ?
C32 Si5 C15 C13 111.9(7) . . . . ?
C32 Si5 C16 Si9 66.3(7) . . . . ?
C32 Si5 C16 C14 -109.9(7) . . . . ?
C34 O1 C41 C40 -174.0(7) . . . . ?
C35 O2 C36 C37 171.3(7) . . . . ?
C36 O2 C35 C34 -82.0(10) . . . . ?
C37 O3 C38 C39 -176.9(7) . . . . ?
C38 O3 C37 C36 -173.5(8) . . . . ?
C39 O4 C45 C44 172.5(7) . . . . ?
C40 O5 C42 C43 -170.2(7) . . . . ?
C41 O1 C34 C35 -85.5(10) . . . . ?
C42 O5 C40 C41 -178.3(8) . . . . ?
C43 O6 C44 C45 173.3(7) . . . . ?
C44 O6 C43 C42 176.7(7) . . . . ?
C45 O4 C39 C38 174.5(7) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT213_sad1_K23a_1281j     
;
PROBLEM: Atom C55 has ADP max/min Ratio ..... 5.6 prolat
RESPONSE: Disordered crown ether
;
_vrf_PLAT220_sad1_K23a_1281j     
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 10.0 Ratio
RESPONSE: Disordered crown ether
;
_vrf_PLAT234_sad1_K23a_1281j     
;
PROBLEM: Large Hirshfeld Difference O12 --C48 . 0.44 Ang.
RESPONSE: Disordered crown ether
;
_vrf_PLAT340_sad1_K23a_1281j     
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01417 Ang.
RESPONSE: Disordered crown ether
;
_vrf_PLAT930_sad1_K23a_1281j     
;
PROBLEM: FCF-based Twin Law ( 2 1 1) Est.d BASF 0.29 Check
RESPONSE: No twin treatment
;
####################################################################### 
# 
# 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_sad1_5b_1295j
_database_code_depnum_ccdc_archive 'CCDC 2075662'
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;

_audit_creation_date             2021-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C45.038 H93.038 N Si11'
_chemical_formula_sum            'C45 H93 N Si11'
_chemical_formula_weight         957.19
_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'
N N 0.0061 0.0033 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.205(10)
_cell_length_b                   13.523(3)
_cell_length_c                   25.072(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.287(8)
_cell_angle_gamma                90.00
_cell_volume                     12538(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9724
_exptl_absorpt_correction_T_min  0.578308
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0896 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.5783.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43762
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.603
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           5.0
_diffrn_source_power             0.1
_diffrn_source_voltage           20.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9846
_reflns_number_total             11026
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         11026
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.1381
_refine_ls_restrained_S_all      1.009
_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)+(0.0337P)²+457.5678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2682
_refine_ls_wR_factor_ref         0.2779
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C23: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C23) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Sof(C23)=Sof(H23)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C2(H2), C6(H6), C11(H11)
4.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C45(H45)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,
 H7B,H7C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C)
;
_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
Si1 Si 0.13231(5) 0.36200(15) -0.04233(8) 0.0162(4) Uani 1 1 d . . . . .
Si2 Si 0.07960(6) 0.44270(17) 0.04494(9) 0.0228(5) Uani 1 1 d . . . . .
Si3 Si 0.09747(5) 0.47797(16) 0.13468(8) 0.0186(4) Uani 1 1 d . . . . .
Si4 Si 0.11575(6) 0.64400(16) 0.14518(10) 0.0264(5) Uani 1 1 d . . . . .
Si5 Si 0.05387(6) 0.4399(2) 0.19190(10) 0.0331(6) Uani 1 1 d . . . . .
Si6 Si 0.13791(6) 0.13022(15) -0.08269(8) 0.0185(5) Uani 1 1 d . . . . .
Si7 Si 0.09041(6) 0.01933(15) -0.11191(8) 0.0197(5) Uani 1 1 d . . . . .
Si8 Si 0.07671(6) -0.10594(18) -0.05194(10) 0.0283(5) Uani 1 1 d . . . . .
Si9 Si 0.10890(8) -0.06882(19) -0.18612(10) 0.0367(6) Uani 1 1 d . . . . .
Si10 Si 0.03676(7) 0.10526(19) -0.13947(12) 0.0389(7) Uani 1 1 d . . . . .
Si11 Si 0.23440(6) 0.40859(18) 0.21952(9) 0.0273(5) Uani 1 1 d . . . . .
N1 N 0.17206(16) 0.4038(5) -0.0645(2) 0.0196(14) Uani 1 1 d . . . . .
C1 C 0.0936(2) 0.3984(7) -0.0920(3) 0.0307(19) Uani 1 1 d . . . . .
H1A H 0.091301 0.470588 -0.092538 0.046 Uiso 1 1 calc R U . . .
H1B H 0.071323 0.368818 -0.081899 0.046 Uiso 1 1 calc R U . . .
H1C H 0.097984 0.374955 -0.127734 0.046 Uiso 1 1 calc R U . . .
C2 C 0.1777(2) 0.5052(5) -0.0845(3) 0.0246(18) Uani 1 1 d . . . . .
H2 H 0.204380 0.516942 -0.081545 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1615(3) 0.5842(7) -0.0508(5) 0.048(3) Uani 1 1 d . . . . .
H3A H 0.135368 0.573208 -0.051639 0.072 Uiso 1 1 calc R U . . .
H3B H 0.165790 0.649761 -0.065559 0.072 Uiso 1 1 calc R U . . .
H3C H 0.172783 0.580449 -0.013726 0.072 Uiso 1 1 calc R U . . .
C4 C 0.1633(3) 0.5164(8) -0.1433(4) 0.048(3) Uani 1 1 d . . . . .
H4A H 0.174447 0.466445 -0.164500 0.072 Uiso 1 1 calc R U . . .
H4B H 0.169218 0.582556 -0.155726 0.072 Uiso 1 1 calc R U . . .
H4C H 0.137022 0.507556 -0.147449 0.072 Uiso 1 1 calc R U . . .
C5 C 0.2310(2) 0.3440(7) -0.0924(4) 0.040(2) Uani 1 1 d . . . . .
H5A H 0.217346 0.318244 -0.125106 0.060 Uiso 1 1 calc R U . . .
H5B H 0.251118 0.299340 -0.081033 0.060 Uiso 1 1 calc R U . . .
H5C H 0.240481 0.409739 -0.099565 0.060 Uiso 1 1 calc R U . . .
C6 C 0.2062(2) 0.3514(6) -0.0482(3) 0.0271(18) Uani 1 1 d . . . . .
H6 H 0.199358 0.281964 -0.040125 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2265(2) 0.3909(8) 0.0027(4) 0.045(3) Uani 1 1 d . . . . .
H7A H 0.233633 0.459612 -0.002807 0.067 Uiso 1 1 calc R U . . .
H7B H 0.248198 0.350715 0.012321 0.067 Uiso 1 1 calc R U . . .
H7C H 0.210950 0.388036 0.031774 0.067 Uiso 1 1 calc R U . . .
C8 C 0.13541(18) 0.2261(5) -0.0275(3) 0.0148(15) Uani 1 1 d . . . . .
C9 C 0.13723(19) 0.2155(5) 0.0268(3) 0.0163(15) Uani 1 1 d . . . . .
C10 C 0.13658(18) 0.3045(5) 0.0619(3) 0.0129(14) Uani 1 1 d . . . . .
C11 C 0.12517(18) 0.3969(5) 0.0283(3) 0.0133(14) Uani 1 1 d . . . . .
H11 H 0.143139 0.449860 0.039709 0.016 Uiso 1 1 calc R U . . .
C12 C 0.0433(2) 0.3457(8) 0.0343(4) 0.046(3) Uani 1 1 d . . . . .
H12A H 0.022683 0.365018 0.053097 0.069 Uiso 1 1 calc R U . . .
H12B H 0.052888 0.282194 0.048333 0.069 Uiso 1 1 calc R U . . .
H12C H 0.035494 0.339244 -0.004183 0.069 Uiso 1 1 calc R U . . .
C13 C 0.0628(3) 0.5553(7) 0.0055(4) 0.042(2) Uani 1 1 d . . . . .
H13A H 0.082074 0.604955 0.007102 0.064 Uiso 1 1 calc R U . . .
H13B H 0.041862 0.582866 0.020918 0.064 Uiso 1 1 calc R U . . .
H13C H 0.055726 0.536654 -0.031917 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1551(2) 0.6640(6) 0.1050(4) 0.040(2) Uani 1 1 d . . . . .
H14A H 0.146951 0.656171 0.066683 0.060 Uiso 1 1 calc R U . . .
H14B H 0.174038 0.615368 0.115735 0.060 Uiso 1 1 calc R U . . .
H14C H 0.164744 0.730843 0.111566 0.060 Uiso 1 1 calc R U . . .
C15 C 0.0779(2) 0.7311(6) 0.1214(4) 0.039(2) Uani 1 1 d . . . . .
H15A H 0.086657 0.799385 0.124445 0.059 Uiso 1 1 calc R U . . .
H15B H 0.057959 0.722550 0.143548 0.059 Uiso 1 1 calc R U . . .
H15C H 0.069288 0.716626 0.083869 0.059 Uiso 1 1 calc R U . . .
C16 C 0.1304(3) 0.6785(8) 0.2170(4) 0.052(3) Uani 1 1 d . . . . .
H16A H 0.151030 0.637484 0.230959 0.078 Uiso 1 1 calc R U . . .
H16B H 0.110328 0.667709 0.238639 0.078 Uiso 1 1 calc R U . . .
H16C H 0.137453 0.748371 0.218950 0.078 Uiso 1 1 calc R U . . .
C17 C 0.0183(3) 0.5388(12) 0.1819(6) 0.094(6) Uani 1 1 d . . . . .
H17A H 0.006532 0.536024 0.144966 0.141 Uiso 1 1 calc R U . . .
H17B H 0.029537 0.603793 0.188538 0.141 Uiso 1 1 calc R U . . .
H17C H 0.000180 0.528191 0.206930 0.141 Uiso 1 1 calc R U . . .
C18 C 0.0332(4) 0.3169(10) 0.1758(5) 0.073(4) Uani 1 1 d . . . . .
H18A H 0.051770 0.270986 0.166086 0.109 Uiso 1 1 calc R U . . .
H18B H 0.014187 0.323346 0.145714 0.109 Uiso 1 1 calc R U . . .
H18C H 0.022644 0.291358 0.207263 0.109 Uiso 1 1 calc R U . . .
C19 C 0.0743(3) 0.4357(10) 0.2637(4) 0.056(3) Uani 1 1 d . . . . .
H19A H 0.057770 0.401260 0.285352 0.083 Uiso 1 1 calc R U . . .
H19B H 0.078251 0.503318 0.277214 0.083 Uiso 1 1 calc R U . . .
H19C H 0.097394 0.400499 0.266133 0.083 Uiso 1 1 calc R U . . .
C20 C 0.13914(18) 0.3971(5) 0.1492(3) 0.0140(14) Uani 1 1 d . . . . .
C21 C 0.14717(19) 0.3090(5) 0.1170(3) 0.0186(16) Uani 1 1 d . . . . .
C22 C 0.1684(2) 0.2347(6) 0.1476(3) 0.0273(19) Uani 1 1 d . . . . .
H22 H 0.169042 0.170105 0.132843 0.033 Uiso 1 1 calc R U . A 1
C23 C 0.1872(2) 0.2508(5) 0.1952(3) 0.027(3) Uani 1.04(3) 1 d . U P B 1
H23 H 0.200382 0.197462 0.212617 0.032 Uiso 1.04(3) 1 calc R U P B 1
C24 C 0.1884(2) 0.3493(6) 0.2223(3) 0.0216(17) Uani 1 1 d . . . . .
C25 C 0.2374(3) 0.5245(9) 0.2589(6) 0.067(4) Uani 1 1 d . . . . .
H25A H 0.259434 0.560176 0.252595 0.100 Uiso 1 1 calc R U . . .
H25B H 0.237973 0.508892 0.297138 0.100 Uiso 1 1 calc R U . . .
H25C H 0.216236 0.565885 0.247767 0.100 Uiso 1 1 calc R U . . .
C26 C 0.2707(3) 0.3230(9) 0.2484(5) 0.055(3) Uani 1 1 d . . . . .
H26A H 0.272965 0.268006 0.223528 0.083 Uiso 1 1 calc R U . . .
H26B H 0.264578 0.297261 0.282764 0.083 Uiso 1 1 calc R U . . .
H26C H 0.293718 0.358886 0.254002 0.083 Uiso 1 1 calc R U . . .
C27 C 0.2398(3) 0.4368(9) 0.1487(4) 0.051(3) Uani 1 1 d . . . . .
H27A H 0.220777 0.482548 0.134296 0.077 Uiso 1 1 calc R U . . .
H27B H 0.238093 0.375500 0.127721 0.077 Uiso 1 1 calc R U . . .
H27C H 0.263538 0.467265 0.146552 0.077 Uiso 1 1 calc R U . . .
C28 C 0.1394(2) 0.1169(5) 0.0543(3) 0.0169(15) Uani 1 1 d . . . . .
C29 C 0.1708(2) 0.0589(6) 0.0574(3) 0.0242(17) Uani 1 1 d . . . . .
H29 H 0.189700 0.076354 0.036624 0.029 Uiso 1 1 calc R U . . .
C30 C 0.1119(2) 0.0865(6) 0.0838(3) 0.0293(19) Uani 1 1 d . . . . .
H30 H 0.090135 0.123522 0.081908 0.035 Uiso 1 1 calc R U . . .
C31 C 0.1159(3) 0.0031(7) 0.1160(4) 0.038(2) Uani 1 1 d . . . . .
H31 H 0.096648 -0.017478 0.135462 0.046 Uiso 1 1 calc R U . . .
C32 C 0.1748(3) -0.0248(6) 0.0910(4) 0.037(2) Uani 1 1 d . . . . .
H32 H 0.196300 -0.063248 0.093428 0.044 Uiso 1 1 calc R U . . .
C33 C 0.1473(3) -0.0494(6) 0.1197(3) 0.040(3) Uani 1 1 d . . . . .
H33 H 0.150002 -0.104815 0.143138 0.048 Uiso 1 1 calc R U . . .
C34 C 0.1787(2) 0.0462(7) -0.0713(3) 0.034(2) Uani 1 1 d . . . . .
H34A H 0.179884 0.004178 -0.102905 0.051 Uiso 1 1 calc R U . . .
H34B H 0.176592 0.004604 -0.039796 0.051 Uiso 1 1 calc R U . . .
H34C H 0.200689 0.086336 -0.065335 0.051 Uiso 1 1 calc R U . . .
C35 C 0.1451(3) 0.2031(6) -0.1439(3) 0.035(2) Uani 1 1 d . . . . .
H35A H 0.121712 0.217213 -0.164354 0.052 Uiso 1 1 calc R U . . .
H35B H 0.160126 0.164847 -0.166234 0.052 Uiso 1 1 calc R U . . .
H35C H 0.157323 0.265361 -0.133253 0.052 Uiso 1 1 calc R U . . .
C36 C 0.0261(2) 0.1840(7) -0.0818(5) 0.051(3) Uani 1 1 d . . . . .
H36A H 0.007648 0.232730 -0.094452 0.077 Uiso 1 1 calc R U . . .
H36B H 0.048098 0.218310 -0.066573 0.077 Uiso 1 1 calc R U . . .
H36C H 0.017126 0.142159 -0.054280 0.077 Uiso 1 1 calc R U . . .
C37 C 0.0417(3) 0.1870(9) -0.1986(5) 0.064(4) Uani 1 1 d . . . . .
H37A H 0.019467 0.225596 -0.207115 0.096 Uiso 1 1 calc R U . . .
H37B H 0.045936 0.146238 -0.229606 0.096 Uiso 1 1 calc R U . . .
H37C H 0.062129 0.232020 -0.190055 0.096 Uiso 1 1 calc R U . . .
C38 C -0.0031(3) 0.0211(9) -0.1559(6) 0.071(4) Uani 1 1 d . . . . .
H38A H -0.008995 -0.011479 -0.123068 0.106 Uiso 1 1 calc R U . . .
H38B H 0.002926 -0.028996 -0.181759 0.106 Uiso 1 1 calc R U . . .
H38C H -0.023872 0.059855 -0.171446 0.106 Uiso 1 1 calc R U . . .
C39 C 0.1358(4) 0.0040(10) -0.2321(4) 0.073(4) Uani 1 1 d . . . . .
H39A H 0.140614 -0.037386 -0.262601 0.109 Uiso 1 1 calc R U . . .
H39B H 0.158737 0.024865 -0.212409 0.109 Uiso 1 1 calc R U . . .
H39C H 0.121972 0.062498 -0.245243 0.109 Uiso 1 1 calc R U . . .
C40 C 0.0684(4) -0.1159(9) -0.2286(5) 0.067(4) Uani 1 1 d . . . . .
H40A H 0.075854 -0.164205 -0.254324 0.100 Uiso 1 1 calc R U . . .
H40B H 0.055889 -0.060720 -0.248004 0.100 Uiso 1 1 calc R U . . .
H40C H 0.051961 -0.147683 -0.205740 0.100 Uiso 1 1 calc R U . . .
C41 C 0.1377(3) -0.1791(8) -0.1646(4) 0.054(3) Uani 1 1 d . . . . .
H41A H 0.123691 -0.225440 -0.145093 0.081 Uiso 1 1 calc R U . . .
H41B H 0.159062 -0.157351 -0.141235 0.081 Uiso 1 1 calc R U . . .
H41C H 0.145331 -0.211897 -0.196367 0.081 Uiso 1 1 calc R U . . .
C42 C 0.0510(3) -0.2087(8) -0.0891(5) 0.055(3) Uani 1 1 d . . . . .
H42A H 0.065664 -0.237066 -0.115437 0.083 Uiso 1 1 calc R U . . .
H42B H 0.028409 -0.182629 -0.107621 0.083 Uiso 1 1 calc R U . . .
H42C H 0.045469 -0.260031 -0.063642 0.083 Uiso 1 1 calc R U . . .
C43 C 0.1191(2) -0.1586(7) -0.0160(4) 0.033(2) Uani 1 1 d . . . . .
H43A H 0.113406 -0.220057 0.002012 0.050 Uiso 1 1 calc R U . . .
H43B H 0.129675 -0.110955 0.010617 0.050 Uiso 1 1 calc R U . . .
H43C H 0.136327 -0.172483 -0.041936 0.050 Uiso 1 1 calc R U . . .
C44 C 0.0472(3) -0.0572(10) -0.0025(5) 0.060(3) Uani 1 1 d . . . . .
H44A H 0.047115 -0.103757 0.027455 0.090 Uiso 1 1 calc R U . . .
H44B H 0.022494 -0.049105 -0.019979 0.090 Uiso 1 1 calc R U . . .
H44C H 0.056448 0.006937 0.011080 0.090 Uiso 1 1 calc R U . . .
C45 C 0.1580(2) 0.4117(6) 0.1980(3) 0.0211(16) Uani 1 1 d . . . . .
H45 H 0.151213 0.466362 0.218496 0.025 Uiso 1 1 calc R U . . .
H24 H 0.1866(17) 0.337(5) 0.263(3) 0.003(16) 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
Si1 N1 1.731(6) . ?
Si1 C1 1.863(8) . ?
Si1 C8 1.877(7) . ?
Si1 C11 1.880(7) . ?
Si2 Si3 2.325(3) . ?
Si2 C11 1.894(7) . ?
Si2 C12 1.880(9) . ?
Si2 C13 1.884(9) . ?
Si3 Si4 2.352(3) . ?
Si3 Si5 2.338(3) . ?
Si3 C20 1.899(7) . ?
Si4 C14 1.886(8) . ?
Si4 C15 1.882(8) . ?
Si4 C16 1.883(9) . ?
Si5 C17 1.880(12) . ?
Si5 C18 1.859(12) . ?
Si5 C19 1.877(10) . ?
Si6 Si7 2.372(3) . ?
Si6 C8 1.906(7) . ?
Si6 C34 1.892(9) . ?
Si6 C35 1.868(8) . ?
Si7 Si8 2.358(3) . ?
Si7 Si9 2.374(3) . ?
Si7 Si10 2.347(3) . ?
Si8 C42 1.876(10) . ?
Si8 C43 1.868(9) . ?
Si8 C44 1.865(11) . ?
Si9 C39 1.885(11) . ?
Si9 C40 1.861(11) . ?
Si9 C41 1.880(11) . ?
Si10 C36 1.872(11) . ?
Si10 C37 1.875(12) . ?
Si10 C38 1.878(10) . ?
Si11 C24 1.897(8) . ?
Si11 C25 1.849(11) . ?
Si11 C26 1.864(10) . ?
Si11 C27 1.849(10) . ?
N1 C2 1.483(9) . ?
N1 C6 1.474(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2 1.0000 . ?
C2 C3 1.527(12) . ?
C2 C4 1.519(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.519(12) . ?
C6 H6 1.0000 . ?
C6 C7 1.509(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.363(10) . ?
C9 C10 1.493(9) . ?
C9 C28 1.499(10) . ?
C10 C11 1.540(9) . ?
C10 C21 1.394(10) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.489(10) . ?
C20 C45 1.357(10) . ?
C21 C22 1.447(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.333(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.494(10) . ?
C24 C45 1.486(11) . ?
C24 H24 1.03(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.402(11) . ?
C28 C30 1.388(11) . ?
C29 H29 0.9500 . ?
C29 C32 1.409(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(12) . ?
C31 H31 0.9500 . ?
C31 C33 1.362(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.356(14) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C1 108.9(3) . . ?
N1 Si1 C8 110.3(3) . . ?
N1 Si1 C11 115.7(3) . . ?
C1 Si1 C8 114.7(4) . . ?
C1 Si1 C11 112.7(4) . . ?
C8 Si1 C11 94.1(3) . . ?
C11 Si2 Si3 96.4(2) . . ?
C12 Si2 Si3 113.9(3) . . ?
C12 Si2 C11 112.7(4) . . ?
C12 Si2 C13 107.3(5) . . ?
C13 Si2 Si3 112.6(3) . . ?
C13 Si2 C11 113.8(4) . . ?
Si2 Si3 Si4 110.65(12) . . ?
Si2 Si3 Si5 113.87(12) . . ?
Si5 Si3 Si4 110.68(12) . . ?
C20 Si3 Si2 102.1(2) . . ?
C20 Si3 Si4 107.9(2) . . ?
C20 Si3 Si5 111.2(2) . . ?
C14 Si4 Si3 108.0(3) . . ?
C15 Si4 Si3 111.4(3) . . ?
C15 Si4 C14 109.8(4) . . ?
C15 Si4 C16 106.0(5) . . ?
C16 Si4 Si3 113.2(3) . . ?
C16 Si4 C14 108.4(5) . . ?
C17 Si5 Si3 106.7(4) . . ?
C18 Si5 Si3 111.3(4) . . ?
C18 Si5 C17 109.8(7) . . ?
C18 Si5 C19 107.2(5) . . ?
C19 Si5 Si3 111.2(4) . . ?
C19 Si5 C17 110.7(7) . . ?
C8 Si6 Si7 124.1(2) . . ?
C34 Si6 Si7 103.0(3) . . ?
C34 Si6 C8 113.6(3) . . ?
C35 Si6 Si7 104.4(3) . . ?
C35 Si6 C8 105.1(4) . . ?
C35 Si6 C34 104.8(4) . . ?
Si6 Si7 Si9 106.82(12) . . ?
Si8 Si7 Si6 117.59(11) . . ?
Si8 Si7 Si9 103.92(12) . . ?
Si10 Si7 Si6 111.02(12) . . ?
Si10 Si7 Si8 107.90(13) . . ?
Si10 Si7 Si9 109.14(13) . . ?
C42 Si8 Si7 110.5(4) . . ?
C43 Si8 Si7 110.6(3) . . ?
C43 Si8 C42 108.3(5) . . ?
C44 Si8 Si7 110.7(4) . . ?
C44 Si8 C42 106.7(5) . . ?
C44 Si8 C43 110.0(5) . . ?
C39 Si9 Si7 115.8(4) . . ?
C40 Si9 Si7 109.5(4) . . ?
C40 Si9 C39 106.3(6) . . ?
C40 Si9 C41 107.0(5) . . ?
C41 Si9 Si7 112.2(4) . . ?
C41 Si9 C39 105.4(6) . . ?
C36 Si10 Si7 107.4(3) . . ?
C36 Si10 C37 108.8(6) . . ?
C36 Si10 C38 106.6(5) . . ?
C37 Si10 Si7 111.8(4) . . ?
C37 Si10 C38 109.1(6) . . ?
C38 Si10 Si7 112.9(4) . . ?
C25 Si11 C24 109.9(4) . . ?
C25 Si11 C26 108.7(6) . . ?
C26 Si11 C24 110.0(4) . . ?
C27 Si11 C24 108.4(4) . . ?
C27 Si11 C25 109.4(6) . . ?
C27 Si11 C26 110.5(5) . . ?
C2 N1 Si1 124.6(5) . . ?
C6 N1 Si1 119.7(5) . . ?
C6 N1 C2 112.9(6) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2 107.3 . . ?
N1 C2 C3 112.4(6) . . ?
N1 C2 C4 111.9(7) . . ?
C3 C2 H2 107.3 . . ?
C4 C2 H2 107.3 . . ?
C4 C2 C3 110.3(8) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N1 C6 C5 113.8(7) . . ?
N1 C6 H6 106.0 . . ?
N1 C6 C7 113.6(7) . . ?
C5 C6 H6 106.0 . . ?
C7 C6 C5 110.7(7) . . ?
C7 C6 H6 106.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 Si6 121.9(4) . . ?
C9 C8 Si1 107.2(5) . . ?
C9 C8 Si6 130.8(6) . . ?
C8 C9 C10 120.2(7) . . ?
C8 C9 C28 123.1(6) . . ?
C10 C9 C28 116.7(6) . . ?
C9 C10 C11 110.6(6) . . ?
C21 C10 C9 126.7(6) . . ?
C21 C10 C11 122.5(6) . . ?
Si1 C11 Si2 120.8(4) . . ?
Si1 C11 H11 106.8 . . ?
Si2 C11 H11 106.8 . . ?
C10 C11 Si1 104.7(4) . . ?
C10 C11 Si2 110.2(5) . . ?
C10 C11 H11 106.8 . . ?
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 . . ?
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 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si5 C17 H17A 109.5 . . ?
Si5 C17 H17B 109.5 . . ?
Si5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si5 C18 H18A 109.5 . . ?
Si5 C18 H18B 109.5 . . ?
Si5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si5 C19 H19A 109.5 . . ?
Si5 C19 H19B 109.5 . . ?
Si5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 Si3 124.3(5) . . ?
C45 C20 Si3 114.9(5) . . ?
C45 C20 C21 119.4(7) . . ?
C10 C21 C20 121.4(7) . . ?
C10 C21 C22 125.1(7) . . ?
C22 C21 C20 113.4(6) . . ?
C21 C22 H22 117.8 . . ?
C23 C22 C21 124.4(7) . . ?
C23 C22 H22 117.8 . . ?
C22 C23 H23 118.7 . . ?
C22 C23 C24 122.6(7) . . ?
C24 C23 H23 118.7 . . ?
Si11 C24 H24 105(4) . . ?
C23 C24 Si11 110.0(5) . . ?
C23 C24 H24 107(4) . . ?
C45 C24 Si11 113.3(6) . . ?
C45 C24 C23 109.7(6) . . ?
C45 C24 H24 111(4) . . ?
Si11 C25 H25A 109.5 . . ?
Si11 C25 H25B 109.5 . . ?
Si11 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si11 C26 H26A 109.5 . . ?
Si11 C26 H26B 109.5 . . ?
Si11 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si11 C27 H27A 109.5 . . ?
Si11 C27 H27B 109.5 . . ?
Si11 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C9 121.8(7) . . ?
C30 C28 C9 120.2(7) . . ?
C30 C28 C29 117.5(7) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C32 121.1(8) . . ?
C32 C29 H29 119.5 . . ?
C28 C30 H30 119.5 . . ?
C31 C30 C28 121.0(8) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.0 . . ?
C33 C31 C30 119.9(9) . . ?
C33 C31 H31 120.0 . . ?
C29 C32 H32 120.7 . . ?
C33 C32 C29 118.5(9) . . ?
C33 C32 H32 120.7 . . ?
C31 C33 H33 119.1 . . ?
C32 C33 C31 121.9(8) . . ?
C32 C33 H33 119.1 . . ?
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 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si10 C36 H36A 109.5 . . ?
Si10 C36 H36B 109.5 . . ?
Si10 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si10 C37 H37A 109.5 . . ?
Si10 C37 H37B 109.5 . . ?
Si10 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si10 C38 H38A 109.5 . . ?
Si10 C38 H38B 109.5 . . ?
Si10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si9 C39 H39A 109.5 . . ?
Si9 C39 H39B 109.5 . . ?
Si9 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si9 C40 H40A 109.5 . . ?
Si9 C40 H40B 109.5 . . ?
Si9 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si9 C41 H41A 109.5 . . ?
Si9 C41 H41B 109.5 . . ?
Si9 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si8 C42 H42A 109.5 . . ?
Si8 C42 H42B 109.5 . . ?
Si8 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si8 C43 H43A 109.5 . . ?
Si8 C43 H43B 109.5 . . ?
Si8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si8 C44 H44A 109.5 . . ?
Si8 C44 H44B 109.5 . . ?
Si8 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C20 C45 C24 125.6(7) . . ?
C20 C45 H45 117.2 . . ?
C24 C45 H45 117.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 N1 C2 C3 41.6(10) . . . . ?
Si1 N1 C2 C4 -83.2(8) . . . . ?
Si1 N1 C6 C5 141.3(6) . . . . ?
Si1 N1 C6 C7 -90.8(8) . . . . ?
Si1 C8 C9 C10 -0.1(8) . . . . ?
Si1 C8 C9 C28 179.0(6) . . . . ?
Si2 Si3 C20 C21 -20.8(6) . . . . ?
Si2 Si3 C20 C45 172.6(5) . . . . ?
Si3 Si2 C11 Si1 -175.6(3) . . . . ?
Si3 Si2 C11 C10 62.3(5) . . . . ?
Si3 C20 C21 C10 32.4(9) . . . . ?
Si3 C20 C21 C22 -151.3(6) . . . . ?
Si3 C20 C45 C24 171.1(6) . . . . ?
Si4 Si3 C20 C21 -137.4(5) . . . . ?
Si4 Si3 C20 C45 55.9(6) . . . . ?
Si5 Si3 C20 C21 101.0(6) . . . . ?
Si5 Si3 C20 C45 -65.7(6) . . . . ?
Si6 C8 C9 C10 176.6(5) . . . . ?
Si6 C8 C9 C28 -4.3(11) . . . . ?
Si11 C24 C45 C20 103.8(8) . . . . ?
N1 Si1 C8 Si6 -67.4(5) . . . . ?
N1 Si1 C8 C9 109.7(5) . . . . ?
N1 Si1 C11 Si2 136.2(4) . . . . ?
N1 Si1 C11 C10 -99.0(5) . . . . ?
C1 Si1 N1 C2 47.4(7) . . . . ?
C1 Si1 N1 C6 -152.9(6) . . . . ?
C1 Si1 C8 Si6 56.0(5) . . . . ?
C1 Si1 C8 C9 -127.0(5) . . . . ?
C1 Si1 C11 Si2 10.0(5) . . . . ?
C1 Si1 C11 C10 134.8(5) . . . . ?
C2 N1 C6 C5 -56.7(9) . . . . ?
C2 N1 C6 C7 71.2(9) . . . . ?
C6 N1 C2 C3 -119.3(8) . . . . ?
C6 N1 C2 C4 115.9(8) . . . . ?
C8 Si1 N1 C2 174.1(6) . . . . ?
C8 Si1 N1 C6 -26.2(7) . . . . ?
C8 Si1 C11 Si2 -108.9(4) . . . . ?
C8 Si1 C11 C10 15.9(5) . . . . ?
C8 C9 C10 C11 12.9(9) . . . . ?
C8 C9 C10 C21 -162.6(7) . . . . ?
C8 C9 C28 C29 71.8(10) . . . . ?
C8 C9 C28 C30 -117.1(8) . . . . ?
C9 C10 C11 Si1 -18.2(6) . . . . ?
C9 C10 C11 Si2 113.1(5) . . . . ?
C9 C10 C21 C20 -168.9(6) . . . . ?
C9 C10 C21 C22 15.3(12) . . . . ?
C9 C28 C29 C32 168.9(7) . . . . ?
C9 C28 C30 C31 -170.2(7) . . . . ?
C10 C9 C28 C29 -109.1(8) . . . . ?
C10 C9 C28 C30 62.0(9) . . . . ?
C10 C21 C22 C23 159.3(8) . . . . ?
C11 Si1 N1 C2 -80.7(7) . . . . ?
C11 Si1 N1 C6 79.1(6) . . . . ?
C11 Si1 C8 Si6 173.2(4) . . . . ?
C11 Si1 C8 C9 -9.7(5) . . . . ?
C11 C10 C21 C20 16.2(10) . . . . ?
C11 C10 C21 C22 -159.6(7) . . . . ?
C12 Si2 C11 Si1 65.1(5) . . . . ?
C12 Si2 C11 C10 -57.1(6) . . . . ?
C13 Si2 C11 Si1 -57.3(6) . . . . ?
C13 Si2 C11 C10 -179.5(5) . . . . ?
C20 C21 C22 C23 -16.8(12) . . . . ?
C21 C10 C11 Si1 157.5(6) . . . . ?
C21 C10 C11 Si2 -71.2(7) . . . . ?
C21 C20 C45 C24 3.7(11) . . . . ?
C21 C22 C23 C24 -0.3(14) . . . . ?
C22 C23 C24 Si11 -107.6(9) . . . . ?
C22 C23 C24 C45 17.7(11) . . . . ?
C23 C24 C45 C20 -19.6(10) . . . . ?
C25 Si11 C24 C23 -174.3(7) . . . . ?
C25 Si11 C24 C45 62.5(8) . . . . ?
C26 Si11 C24 C23 -54.7(7) . . . . ?
C26 Si11 C24 C45 -177.9(6) . . . . ?
C27 Si11 C24 C23 66.2(7) . . . . ?
C27 Si11 C24 C45 -57.0(7) . . . . ?
C28 C9 C10 C11 -166.3(6) . . . . ?
C28 C9 C10 C21 18.2(10) . . . . ?
C28 C29 C32 C33 1.0(12) . . . . ?
C28 C30 C31 C33 1.2(13) . . . . ?
C29 C28 C30 C31 1.3(12) . . . . ?
C29 C32 C33 C31 1.6(13) . . . . ?
C30 C28 C29 C32 -2.4(11) . . . . ?
C30 C31 C33 C32 -2.7(14) . . . . ?
C45 C20 C21 C10 -161.5(7) . . . . ?
C45 C20 C21 C22 14.7(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.044 0.422 0.375 8.8 0.0 ?
2 0.044 0.578 0.875 8.8 0.0 ?
3 0.250 0.250 0.500 248.4 0.0 '2 pentane'
4 0.250 0.750 0.000 248.4 0.0 '2 pentane'
5 0.456 0.078 0.625 8.8 0.0 ?
6 0.456 0.922 0.125 8.8 0.0 ?
7 0.544 0.078 0.875 8.8 0.0 ?
8 0.544 0.922 0.375 8.8 0.0 ?
9 0.750 0.250 0.000 248.4 0.0 '2 pentane'
10 0.750 0.750 0.500 248.4 0.0 '2 pentane'
11 0.956 0.422 0.125 8.8 0.0 ?
12 0.956 0.578 0.625 8.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT075_sad1_5b_1295j       
;
PROBLEM: Occupancy 1.040 Greater Than 1.0 for ...... C23
RESPONSE: Low quality structure
;
_vrf_PLAT213_sad1_5b_1295j       
;
PROBLEM: Atom C23 has ADP max/min Ratio ..... 5.3 prolat
RESPONSE: Low quality structure
;
_vrf_PLAT220_sad1_5b_1295j       
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 7.5 Ratio
RESPONSE: Low quality structure
;
_vrf_PLAT340_sad1_5b_1295j       
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01158 Ang.
RESPONSE: Low quality structure
;
# end Validation Reply Form
####################################################################### 
# 
# 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_sadp-1_BrMg[4a]_1354j
_database_code_depnum_ccdc_archive 'CCDC 2075661'
loop_
_audit_author_name
_audit_author_address
'Judith Baumgartner'
;TU Graz
Austria
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;

_audit_creation_date             2021-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C37 H73 Si10, C20 H40 Br Mg O5, C4 H8 O'
_chemical_formula_sum            'C61 H119 Br Mg O6 Si10'
_chemical_formula_weight         1333.67
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.567(3)
_cell_length_b                   16.634(3)
_cell_length_c                   17.495(3)
_cell_angle_alpha                101.384(4)
_cell_angle_beta                 98.071(4)
_cell_angle_gamma                119.395(4)
_cell_volume                     3955.8(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1022
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.83
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_correction_T_min  0.700900
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0574 before and 0.0411 after correction.
The Ratio of minimum to maximum transmission is 0.7009.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.1387
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29478
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.422
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           5.0
_diffrn_source_power             0.1
_diffrn_source_voltage           20.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8407
_reflns_number_total             14514
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         14514
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0836
_refine_ls_restrained_S_all      0.996
_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)+(0.0836P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1899
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Uiso/Uaniso restraints and constraints
C25 \\sim C25A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C24 \\sim C24A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Sof(H26C)=Sof(H26D)=Sof(H27C)=Sof(H27D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=
 Sof(C24A)=Sof(H24C)=Sof(H24D)=1-FVAR(1)
 Sof(H26A)=Sof(H26B)=Sof(H27A)=Sof(H27B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C3(H3)
4.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C26(H26C,H26D), C27(H27A,H27B), C27(H27C,H27D), C42(H42A,
 H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
 C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
  C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
 C65(H65A,H65B), C24(H24A,H24B), C25(H25A,H25B), C25A(H25C,H25D), C24A(H24C,
 H24D)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C28(H28), C31(H31), C32(H32),
 C33(H33)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.07503(11) 0.38970(11) 0.13056(9) 0.0252(4) Uani 1 1 d . . . . .
Si2 Si -0.11112(10) 0.24811(10) 0.18868(9) 0.0220(3) Uani 1 1 d . . . . .
Si3 Si -0.19961(10) 0.08055(11) 0.10648(9) 0.0242(4) Uani 1 1 d . . . . .
Si4 Si -0.24890(11) 0.05686(12) -0.03324(10) 0.0337(4) Uani 1 1 d . . . . .
Si5 Si -0.34124(11) -0.00233(12) 0.14656(11) 0.0373(4) Uani 1 1 d . . . . .
Si6 Si -0.11362(11) 0.00359(12) 0.11984(10) 0.0313(4) Uani 1 1 d . . . . .
Si7 Si 0.15974(11) 0.60464(11) 0.24762(9) 0.0256(4) Uani 1 1 d . . . . .
Si8 Si 0.28799(10) 0.69811(11) 0.36623(9) 0.0222(3) Uani 1 1 d . . . . .
Si9 Si 0.42107(11) 0.82166(11) 0.34033(10) 0.0299(4) Uani 1 1 d . . . . .
Si10 Si 0.24619(12) 0.75946(12) 0.47538(10) 0.0337(4) Uani 1 1 d . . . . .
Mg1 Mg 0.66483(13) 0.56301(14) 0.19849(11) 0.0278(4) Uani 1 1 d . . . . .
Br1 Br 0.64104(5) 0.67181(5) 0.12539(4) 0.0422(2) Uani 1 1 d . . . . .
O1 O 0.6883(3) 0.4758(3) 0.2608(2) 0.0409(11) Uani 1 1 d . . . . .
O2 O 0.8167(3) 0.6469(3) 0.2156(2) 0.0383(10) Uani 1 1 d . . . . .
O3 O 0.5185(3) 0.4714(3) 0.1858(2) 0.0354(10) Uani 1 1 d . . . . .
O4 O 0.6530(3) 0.4679(3) 0.0902(2) 0.0354(10) Uani 1 1 d . . . . .
O5 O 0.6808(3) 0.6493(3) 0.3158(2) 0.0347(10) Uani 1 1 d . . . . .
O6 O 0.6432(6) 0.7779(6) 0.6784(5) 0.148(3) Uani 1 1 d . . . . .
C1 C 0.1242(4) 0.3282(4) 0.0685(3) 0.0376(15) Uani 1 1 d . . . . .
H1A H 0.156669 0.306915 0.103136 0.056 Uiso 1 1 calc R U . . .
H1B H 0.170492 0.373688 0.045478 0.056 Uiso 1 1 calc R U . . .
H1C H 0.071249 0.271758 0.024488 0.056 Uiso 1 1 calc R U . . .
C2 C 0.0053(4) 0.4134(4) 0.0532(3) 0.0404(16) Uani 1 1 d . . . . .
H2A H -0.046124 0.351667 0.013177 0.061 Uiso 1 1 calc R U . . .
H2B H 0.048730 0.454587 0.025837 0.061 Uiso 1 1 calc R U . . .
H2C H -0.023191 0.446252 0.080435 0.061 Uiso 1 1 calc R U . . .
C3 C 0.1774(4) 0.5021(4) 0.2126(3) 0.0225(12) Uani 1 1 d . . . . .
H3 H 0.239175 0.525677 0.197077 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1796(4) 0.4605(4) 0.2833(3) 0.0233(12) Uani 1 1 d . . . . .
C5 C 0.0945(4) 0.3742(4) 0.2742(3) 0.0208(12) Uani 1 1 d . . . . .
C6 C 0.0168(3) 0.3277(4) 0.2004(3) 0.0197(11) Uani 1 1 d . . . . .
C7 C 0.0820(3) 0.3342(4) 0.3445(3) 0.0217(12) Uani 1 1 d . . . . .
C8 C 0.0504(4) 0.2061(5) 0.4038(4) 0.0443(17) Uani 1 1 d . . . . .
H8 H 0.039850 0.143645 0.399406 0.053 Uiso 1 1 calc R U . . .
C9 C 0.0638(4) 0.2423(4) 0.3374(4) 0.0328(14) Uani 1 1 d . . . . .
H9 H 0.060389 0.203543 0.287695 0.039 Uiso 1 1 calc R U . . .
C10 C 0.0524(4) 0.2602(5) 0.4745(4) 0.0466(17) Uani 1 1 d . . . . .
H10 H 0.041626 0.234759 0.518689 0.056 Uiso 1 1 calc R U . . .
C11 C 0.0854(4) 0.3885(4) 0.4179(3) 0.0296(13) Uani 1 1 d . . . . .
H11 H 0.098628 0.452144 0.423959 0.035 Uiso 1 1 calc R U . . .
C12 C 0.0699(4) 0.3517(5) 0.4817(4) 0.0408(16) Uani 1 1 d . . . . .
H12 H 0.071370 0.389459 0.530888 0.049 Uiso 1 1 calc R U . . .
C13 C -0.1803(4) 0.2965(4) 0.1405(4) 0.0345(14) Uani 1 1 d . . . . .
H13A H -0.158328 0.361257 0.175552 0.052 Uiso 1 1 calc R U . . .
H13B H -0.249330 0.252897 0.133416 0.052 Uiso 1 1 calc R U . . .
H13C H -0.169058 0.300508 0.087432 0.052 Uiso 1 1 calc R U . . .
C14 C -0.1425(4) 0.2463(4) 0.2881(3) 0.0323(14) Uani 1 1 d . . . . .
H14A H -0.118332 0.212714 0.314836 0.048 Uiso 1 1 calc R U . . .
H14B H -0.212716 0.212142 0.277966 0.048 Uiso 1 1 calc R U . . .
H14C H -0.112836 0.312959 0.323202 0.048 Uiso 1 1 calc R U . . .
C15 C -0.4295(5) -0.1289(5) 0.0791(4) 0.0570(19) Uani 1 1 d . . . . .
H15A H -0.481692 -0.161231 0.103571 0.086 Uiso 1 1 calc R U . . .
H15B H -0.396846 -0.164404 0.072081 0.086 Uiso 1 1 calc R U . . .
H15C H -0.456236 -0.127443 0.026065 0.086 Uiso 1 1 calc R U . . .
C16 C -0.4070(4) 0.0623(5) 0.1491(5) 0.057(2) Uani 1 1 d . . . . .
H16A H -0.426930 0.064576 0.094465 0.086 Uiso 1 1 calc R U . . .
H16B H -0.364480 0.128562 0.186285 0.086 Uiso 1 1 calc R U . . .
H16C H -0.464150 0.027735 0.167756 0.086 Uiso 1 1 calc R U . . .
C17 C -0.3133(5) -0.0131(5) 0.2509(4) 0.0542(19) Uani 1 1 d . . . . .
H17A H -0.367516 -0.025717 0.273782 0.081 Uiso 1 1 calc R U . . .
H17B H -0.254988 0.047538 0.286032 0.081 Uiso 1 1 calc R U . . .
H17C H -0.302859 -0.066687 0.247111 0.081 Uiso 1 1 calc R U . . .
C18 C -0.3386(5) -0.0731(5) -0.0953(4) 0.062(2) Uani 1 1 d . . . . .
H18A H -0.353851 -0.077678 -0.152745 0.093 Uiso 1 1 calc R U . . .
H18B H -0.397627 -0.097080 -0.077655 0.093 Uiso 1 1 calc R U . . .
H18C H -0.311158 -0.112423 -0.087777 0.093 Uiso 1 1 calc R U . . .
C19 C -0.3079(5) 0.1237(5) -0.0568(4) 0.059(2) Uani 1 1 d . . . . .
H19A H -0.259425 0.193397 -0.039289 0.088 Uiso 1 1 calc R U . . .
H19B H -0.357459 0.111346 -0.027961 0.088 Uiso 1 1 calc R U . . .
H19C H -0.337887 0.101321 -0.115334 0.088 Uiso 1 1 calc R U . . .
C20 C -0.1430(5) 0.0997(5) -0.0768(4) 0.059(2) Uani 1 1 d . . . . .
H20A H -0.164897 0.090641 -0.134605 0.088 Uiso 1 1 calc R U . . .
H20B H -0.113174 0.062271 -0.070233 0.088 Uiso 1 1 calc R U . . .
H20C H -0.095690 0.168673 -0.048231 0.088 Uiso 1 1 calc R U . . .
C21 C 0.0115(4) 0.0841(4) 0.1113(4) 0.0400(15) Uani 1 1 d . . . . .
H21A H 0.051948 0.059501 0.127771 0.060 Uiso 1 1 calc R U . . .
H21B H 0.039508 0.150306 0.146774 0.060 Uiso 1 1 calc R U . . .
H21C H 0.008178 0.084393 0.055014 0.060 Uiso 1 1 calc R U . . .
C22 C -0.1717(5) -0.1164(4) 0.0395(4) 0.0484(17) Uani 1 1 d . . . . .
H22A H -0.171190 -0.106452 -0.013855 0.073 Uiso 1 1 calc R U . . .
H22B H -0.238373 -0.158176 0.040446 0.073 Uiso 1 1 calc R U . . .
H22C H -0.135759 -0.147444 0.049855 0.073 Uiso 1 1 calc R U . . .
C23 C -0.1038(5) -0.0209(5) 0.2199(4) 0.0430(16) Uani 1 1 d . . . . .
H23A H -0.163441 -0.080160 0.216992 0.065 Uiso 1 1 calc R U . . .
H23B H -0.093537 0.033830 0.262635 0.065 Uiso 1 1 calc R U . . .
H23C H -0.049291 -0.029181 0.232325 0.065 Uiso 1 1 calc R U . . .
C26 C 0.6134(6) 0.3881(6) 0.2726(5) 0.070(2) Uani 1 1 d . . . . .
H26A H 0.584719 0.405648 0.313798 0.084 Uiso 0.61(3) 1 calc R U P A 1
H26B H 0.561743 0.346639 0.221063 0.084 Uiso 0.61(3) 1 calc R U P A 1
H26C H 0.582594 0.330601 0.223837 0.084 Uiso 0.39(3) 1 calc R U P A 2
H26D H 0.563957 0.396261 0.292391 0.084 Uiso 0.39(3) 1 calc R U P A 2
C27 C 0.7817(5) 0.4937(6) 0.2998(4) 0.064(2) Uani 1 1 d . . . . .
H27A H 0.826845 0.563000 0.331446 0.077 Uiso 0.61(3) 1 calc R U P A 1
H27B H 0.810243 0.474962 0.259095 0.077 Uiso 0.61(3) 1 calc R U P A 1
H27C H 0.820766 0.502631 0.260663 0.077 Uiso 0.39(3) 1 calc R U P A 2
H27D H 0.816280 0.554126 0.346223 0.077 Uiso 0.39(3) 1 calc R U P A 2
C28 C 0.4031(4) 0.6498(4) 0.4581(3) 0.0279(13) Uani 1 1 d . . . . .
H28 H 0.439842 0.717855 0.484412 0.033 Uiso 1 1 calc R U . . .
C29 C 0.3219(4) 0.6107(4) 0.3923(3) 0.0231(12) Uani 1 1 d . . . . .
C30 C 0.2664(3) 0.5100(4) 0.3524(3) 0.0200(12) Uani 1 1 d . . . . .
C31 C 0.2994(4) 0.4549(4) 0.3815(3) 0.0274(13) Uani 1 1 d . . . . .
H31 H 0.265048 0.387086 0.354811 0.033 Uiso 1 1 calc R U . . .
C32 C 0.3793(4) 0.4949(4) 0.4467(3) 0.0307(14) Uani 1 1 d . . . . .
H32 H 0.397838 0.454347 0.464256 0.037 Uiso 1 1 calc R U . . .
C33 C 0.4320(4) 0.5930(4) 0.4864(3) 0.0334(14) Uani 1 1 d . . . . .
H33 H 0.486513 0.621001 0.531752 0.040 Uiso 1 1 calc R U . . .
C34 C 0.3949(5) 0.9108(4) 0.3116(4) 0.0482(17) Uani 1 1 d . . . . .
H34A H 0.450500 0.959083 0.298038 0.072 Uiso 1 1 calc R U . . .
H34B H 0.382372 0.943332 0.357255 0.072 Uiso 1 1 calc R U . . .
H34C H 0.338121 0.876601 0.264451 0.072 Uiso 1 1 calc R U . . .
C35 C 0.5320(4) 0.8930(4) 0.4290(4) 0.0456(17) Uani 1 1 d . . . . .
H35A H 0.587102 0.936429 0.411881 0.068 Uiso 1 1 calc R U . . .
H35B H 0.544998 0.848352 0.449186 0.068 Uiso 1 1 calc R U . . .
H35C H 0.521838 0.931370 0.472321 0.068 Uiso 1 1 calc R U . . .
C36 C 0.4484(5) 0.7609(5) 0.2548(4) 0.0552(19) Uani 1 1 d . . . . .
H36A H 0.400775 0.741057 0.203665 0.083 Uiso 1 1 calc R U . . .
H36B H 0.445572 0.703575 0.264353 0.083 Uiso 1 1 calc R U . . .
H36C H 0.513044 0.806175 0.251540 0.083 Uiso 1 1 calc R U . . .
C37 C 0.3493(5) 0.8327(5) 0.5699(4) 0.0475(17) Uani 1 1 d . . . . .
H37A H 0.325921 0.848472 0.615603 0.071 Uiso 1 1 calc R U . . .
H37B H 0.398257 0.892843 0.562454 0.071 Uiso 1 1 calc R U . . .
H37C H 0.377676 0.795212 0.581273 0.071 Uiso 1 1 calc R U . . .
C38 C 0.2018(5) 0.8392(5) 0.4506(4) 0.062(2) Uani 1 1 d . . . . .
H38A H 0.179514 0.859284 0.495380 0.093 Uiso 1 1 calc R U . . .
H38B H 0.148289 0.802774 0.400724 0.093 Uiso 1 1 calc R U . . .
H38C H 0.254456 0.896667 0.442846 0.093 Uiso 1 1 calc R U . . .
C39 C 0.1474(4) 0.6539(5) 0.4966(3) 0.0459(17) Uani 1 1 d . . . . .
H39A H 0.170219 0.612647 0.509922 0.069 Uiso 1 1 calc R U . . .
H39B H 0.091555 0.616138 0.448537 0.069 Uiso 1 1 calc R U . . .
H39C H 0.128720 0.677601 0.542502 0.069 Uiso 1 1 calc R U . . .
C40 C 0.0395(4) 0.5611(4) 0.2688(3) 0.0339(14) Uani 1 1 d . . . . .
H40A H -0.011047 0.531893 0.217431 0.051 Uiso 1 1 calc R U . . .
H40B H 0.040285 0.616116 0.302716 0.051 Uiso 1 1 calc R U . . .
H40C H 0.026398 0.512700 0.297191 0.051 Uiso 1 1 calc R U . . .
C41 C 0.1681(4) 0.6733(4) 0.1723(4) 0.0412(16) Uani 1 1 d . . . . .
H41A H 0.228738 0.693979 0.157754 0.062 Uiso 1 1 calc R U . . .
H41B H 0.166042 0.730499 0.196461 0.062 Uiso 1 1 calc R U . . .
H41C H 0.113698 0.631262 0.123405 0.062 Uiso 1 1 calc R U . . .
C42 C 0.6351(6) 0.4027(5) -0.0477(4) 0.0563(19) Uani 1 1 d . . . . .
H42A H 0.666217 0.431033 -0.087949 0.068 Uiso 1 1 calc R U . . .
H42B H 0.571049 0.343473 -0.077012 0.068 Uiso 1 1 calc R U . . .
C43 C 0.6248(5) 0.4722(5) 0.0081(3) 0.0489(18) Uani 1 1 d . . . . .
H43A H 0.557218 0.455408 -0.005754 0.059 Uiso 1 1 calc R U . . .
H43B H 0.666984 0.538346 0.004987 0.059 Uiso 1 1 calc R U . . .
C44 C 0.6957(5) 0.3787(5) 0.0018(4) 0.0508(18) Uani 1 1 d . . . . .
H44A H 0.764959 0.423017 0.007176 0.061 Uiso 1 1 calc R U . . .
H44B H 0.677378 0.310973 -0.022330 0.061 Uiso 1 1 calc R U . . .
C45 C 0.6745(5) 0.3926(5) 0.0828(4) 0.0545(19) Uani 1 1 d . . . . .
H45A H 0.618666 0.331668 0.084328 0.065 Uiso 1 1 calc R U . . .
H45B H 0.731005 0.412788 0.127355 0.065 Uiso 1 1 calc R U . . .
C46 C 0.3601(5) 0.3407(5) 0.1417(5) 0.068(2) Uani 1 1 d . . . . .
H46A H 0.360136 0.299623 0.175619 0.082 Uiso 1 1 calc R U . . .
H46B H 0.303259 0.300839 0.093533 0.082 Uiso 1 1 calc R U . . .
C47 C 0.4511(4) 0.3858(5) 0.1173(4) 0.0519(19) Uani 1 1 d . . . . .
H47A H 0.474268 0.341018 0.107507 0.062 Uiso 1 1 calc R U . . .
H47B H 0.441684 0.403575 0.067529 0.062 Uiso 1 1 calc R U . . .
C48 C 0.3606(5) 0.4261(5) 0.1890(5) 0.068(2) Uani 1 1 d . . . . .
H48A H 0.331043 0.448904 0.152564 0.081 Uiso 1 1 calc R U . . .
H48B H 0.324578 0.409371 0.229810 0.081 Uiso 1 1 calc R U . . .
C49 C 0.4622(4) 0.5002(5) 0.2284(4) 0.056(2) Uani 1 1 d . . . . .
H49A H 0.478718 0.504762 0.286319 0.068 Uiso 1 1 calc R U . . .
H49B H 0.476052 0.564272 0.224948 0.068 Uiso 1 1 calc R U . . .
C50 C 0.9747(5) 0.7815(6) 0.2625(6) 0.078(3) Uani 1 1 d . . . . .
H50A H 1.011436 0.853338 0.280760 0.093 Uiso 1 1 calc R U . . .
H50B H 1.011851 0.759340 0.291362 0.093 Uiso 1 1 calc R U . . .
C51 C 0.9525(6) 0.7425(7) 0.1736(5) 0.082(3) Uani 1 1 d . . . . .
H51A H 1.003500 0.732919 0.159160 0.098 Uiso 1 1 calc R U . . .
H51B H 0.946928 0.787144 0.146479 0.098 Uiso 1 1 calc R U . . .
C52 C 0.8772(5) 0.7404(5) 0.2755(4) 0.060(2) Uani 1 1 d . . . . .
H52A H 0.879441 0.734296 0.330790 0.072 Uiso 1 1 calc R U . . .
H52B H 0.852428 0.782758 0.268844 0.072 Uiso 1 1 calc R U . . .
C53 C 0.8593(5) 0.6486(6) 0.1494(4) 0.069(2) Uani 1 1 d . . . . .
H53A H 0.816202 0.641912 0.099988 0.082 Uiso 1 1 calc R U . . .
H53B H 0.869824 0.594271 0.137537 0.082 Uiso 1 1 calc R U . . .
C54 C 0.6772(5) 0.7361(5) 0.3292(4) 0.0483(17) Uani 1 1 d . . . . .
H54A H 0.626072 0.727621 0.285441 0.058 Uiso 1 1 calc R U . . .
H54B H 0.739748 0.792685 0.331242 0.058 Uiso 1 1 calc R U . . .
C55 C 0.6552(6) 0.7498(6) 0.4091(5) 0.072(2) Uani 1 1 d . . . . .
H55A H 0.681921 0.819189 0.436688 0.087 Uiso 1 1 calc R U . . .
H55B H 0.584727 0.712795 0.401985 0.087 Uiso 1 1 calc R U . . .
C56 C 0.7026(6) 0.7119(5) 0.4556(4) 0.058(2) Uani 1 1 d . . . . .
H56A H 0.672277 0.691771 0.498928 0.069 Uiso 1 1 calc R U . . .
H56B H 0.772230 0.760879 0.480201 0.069 Uiso 1 1 calc R U . . .
C57 C 0.6862(5) 0.6258(5) 0.3914(3) 0.0463(17) Uani 1 1 d . . . . .
H57A H 0.740117 0.615790 0.404063 0.056 Uiso 1 1 calc R U . . .
H57B H 0.625364 0.566051 0.387756 0.056 Uiso 1 1 calc R U . . .
C61 C 0.7963(7) 0.9062(8) 0.6923(7) 0.103(3) Uani 1 1 d . . . . .
H61A H 0.827871 0.895312 0.650794 0.124 Uiso 1 1 calc R U . . .
H61B H 0.846669 0.958635 0.741211 0.124 Uiso 1 1 calc R U . . .
C62 C 0.7406(8) 0.8197(9) 0.7117(7) 0.112(4) Uani 1 1 d . . . . .
H62A H 0.759099 0.773088 0.691091 0.134 Uiso 1 1 calc R U . . .
H62B H 0.754566 0.834649 0.771375 0.134 Uiso 1 1 calc R U . . .
C63 C 0.7274(9) 0.9318(8) 0.6605(7) 0.119(4) Uani 1 1 d . . . . .
H63A H 0.737869 0.990177 0.699607 0.143 Uiso 1 1 calc R U . . .
H63B H 0.734857 0.944703 0.608287 0.143 Uiso 1 1 calc R U . . .
C65 C 0.6327(9) 0.8486(10) 0.6494(7) 0.123(4) Uani 1 1 d . . . . .
H65A H 0.596287 0.868776 0.679942 0.148 Uiso 1 1 calc R U . . .
H65B H 0.596511 0.819905 0.591239 0.148 Uiso 1 1 calc R U . . .
C24 C 0.759(4) 0.429(3) 0.356(2) 0.099(12) Uani 0.61(3) 1 d . U P A 1
H24A H 0.753648 0.460775 0.407646 0.119 Uiso 0.61(3) 1 calc R U P A 1
H24B H 0.807526 0.412077 0.367205 0.119 Uiso 0.61(3) 1 calc R U P A 1
C25 C 0.6543(16) 0.3351(16) 0.2993(14) 0.080(6) Uani 0.61(3) 1 d . U P A 1
H25A H 0.660624 0.294855 0.253504 0.096 Uiso 0.61(3) 1 calc R U P A 1
H25B H 0.617335 0.294419 0.331059 0.096 Uiso 0.61(3) 1 calc R U P A 1
C25A C 0.693(2) 0.388(3) 0.347(3) 0.076(10) Uani 0.39(3) 1 d . U P A 2
H25C H 0.703830 0.431867 0.399755 0.091 Uiso 0.39(3) 1 calc R U P A 2
H25D H 0.665991 0.321697 0.351162 0.091 Uiso 0.39(3) 1 calc R U P A 2
C24A C 0.771(6) 0.416(5) 0.327(3) 0.085(12) Uani 0.39(3) 1 d . U P A 2
H24C H 0.765754 0.364691 0.283679 0.102 Uiso 0.39(3) 1 calc R U P A 2
H24D H 0.825277 0.438419 0.374515 0.102 Uiso 0.39(3) 1 calc R U P A 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
Si1 C1 1.876(6) . ?
Si1 C2 1.881(5) . ?
Si1 C3 1.891(5) . ?
Si1 C6 1.827(5) . ?
Si2 Si3 2.408(2) . ?
Si2 C6 1.817(5) . ?
Si2 C13 1.891(5) . ?
Si2 C14 1.886(5) . ?
Si3 Si4 2.354(2) . ?
Si3 Si5 2.359(2) . ?
Si3 Si6 2.353(2) . ?
Si4 C18 1.878(6) . ?
Si4 C19 1.870(7) . ?
Si4 C20 1.879(6) . ?
Si5 C15 1.864(7) . ?
Si5 C16 1.869(6) . ?
Si5 C17 1.884(6) . ?
Si6 C21 1.885(6) . ?
Si6 C22 1.875(6) . ?
Si6 C23 1.877(6) . ?
Si7 Si8 2.342(2) . ?
Si7 C3 1.870(5) . ?
Si7 C40 1.878(5) . ?
Si7 C41 1.885(6) . ?
Si8 Si9 2.343(2) . ?
Si8 Si10 2.337(2) . ?
Si8 C29 1.905(5) . ?
Si9 C34 1.871(6) . ?
Si9 C35 1.878(6) . ?
Si9 C36 1.873(6) . ?
Si10 C37 1.873(6) . ?
Si10 C38 1.893(7) . ?
Si10 C39 1.873(6) . ?
Mg1 Br1 2.5571(19) . ?
Mg1 O1 2.122(4) . ?
Mg1 O2 2.132(4) . ?
Mg1 O3 2.083(4) . ?
Mg1 O4 2.130(4) . ?
Mg1 O5 2.157(4) . ?
O1 C26 1.457(8) . ?
O1 C27 1.455(7) . ?
O2 C52 1.434(7) . ?
O2 C53 1.436(7) . ?
O3 C47 1.450(7) . ?
O3 C49 1.464(7) . ?
O4 C43 1.475(7) . ?
O4 C45 1.450(7) . ?
O5 C54 1.450(7) . ?
O5 C57 1.455(7) . ?
O6 C62 1.379(11) . ?
O6 C65 1.442(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 1.0000 . ?
C3 C4 1.536(7) . ?
C4 C5 1.392(7) . ?
C4 C30 1.471(7) . ?
C5 C6 1.445(7) . ?
C5 C7 1.502(7) . ?
C7 C9 1.381(7) . ?
C7 C11 1.393(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.407(8) . ?
C8 C10 1.363(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C12 1.378(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(8) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C25 1.455(17) . ?
C26 C25A 1.71(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C24 1.54(5) . ?
C27 C24A 1.40(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.403(7) . ?
C28 C33 1.389(7) . ?
C29 C30 1.410(7) . ?
C30 C31 1.411(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(8) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.453(8) . ?
C42 C44 1.485(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.508(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.487(9) . ?
C46 C48 1.491(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.459(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.477(11) . ?
C50 C52 1.486(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C53 1.479(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.495(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.478(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.512(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.418(13) . ?
C61 C63 1.479(13) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C65 1.446(14) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.64(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C24A 1.27(7) . ?
C24A H24C 0.9900 . ?
C24A H24D 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
C1 Si1 C2 103.5(3) . . ?
C1 Si1 C3 109.8(2) . . ?
C2 Si1 C3 114.7(3) . . ?
C6 Si1 C1 113.9(3) . . ?
C6 Si1 C2 119.6(3) . . ?
C6 Si1 C3 95.4(2) . . ?
C6 Si2 Si3 121.42(17) . . ?
C6 Si2 C13 109.6(2) . . ?
C6 Si2 C14 113.6(2) . . ?
C13 Si2 Si3 102.43(18) . . ?
C14 Si2 Si3 105.13(19) . . ?
C14 Si2 C13 102.5(3) . . ?
Si4 Si3 Si2 113.77(8) . . ?
Si4 Si3 Si5 106.70(8) . . ?
Si5 Si3 Si2 107.80(8) . . ?
Si6 Si3 Si2 113.63(8) . . ?
Si6 Si3 Si4 106.27(8) . . ?
Si6 Si3 Si5 108.34(8) . . ?
C18 Si4 Si3 114.1(2) . . ?
C18 Si4 C20 106.5(3) . . ?
C19 Si4 Si3 113.3(2) . . ?
C19 Si4 C18 104.9(3) . . ?
C19 Si4 C20 106.6(3) . . ?
C20 Si4 Si3 110.8(2) . . ?
C15 Si5 Si3 114.4(2) . . ?
C15 Si5 C16 106.3(3) . . ?
C15 Si5 C17 105.5(3) . . ?
C16 Si5 Si3 111.2(2) . . ?
C16 Si5 C17 107.6(3) . . ?
C17 Si5 Si3 111.4(2) . . ?
C21 Si6 Si3 108.8(2) . . ?
C22 Si6 Si3 112.7(2) . . ?
C22 Si6 C21 108.0(3) . . ?
C22 Si6 C23 106.4(3) . . ?
C23 Si6 Si3 112.0(2) . . ?
C23 Si6 C21 108.8(3) . . ?
C3 Si7 Si8 100.02(17) . . ?
C3 Si7 C40 111.6(2) . . ?
C3 Si7 C41 113.2(3) . . ?
C40 Si7 Si8 112.21(19) . . ?
C40 Si7 C41 107.6(3) . . ?
C41 Si7 Si8 112.27(19) . . ?
Si7 Si8 Si9 110.31(8) . . ?
Si10 Si8 Si7 113.36(8) . . ?
Si10 Si8 Si9 111.64(8) . . ?
C29 Si8 Si7 104.59(18) . . ?
C29 Si8 Si9 107.87(16) . . ?
C29 Si8 Si10 108.68(17) . . ?
C34 Si9 Si8 111.6(2) . . ?
C34 Si9 C35 106.8(3) . . ?
C34 Si9 C36 110.2(3) . . ?
C35 Si9 Si8 113.6(2) . . ?
C36 Si9 Si8 106.5(2) . . ?
C36 Si9 C35 108.1(3) . . ?
C37 Si10 Si8 112.7(2) . . ?
C37 Si10 C38 107.8(3) . . ?
C37 Si10 C39 108.2(3) . . ?
C38 Si10 Si8 111.2(2) . . ?
C39 Si10 Si8 107.8(2) . . ?
C39 Si10 C38 109.1(3) . . ?
O1 Mg1 Br1 178.51(15) . . ?
O1 Mg1 O2 87.60(17) . . ?
O1 Mg1 O4 86.87(16) . . ?
O1 Mg1 O5 86.25(16) . . ?
O2 Mg1 Br1 91.07(13) . . ?
O2 Mg1 O5 90.72(16) . . ?
O3 Mg1 Br1 94.43(12) . . ?
O3 Mg1 O1 86.91(17) . . ?
O3 Mg1 O2 174.43(18) . . ?
O3 Mg1 O4 90.18(16) . . ?
O3 Mg1 O5 89.88(16) . . ?
O4 Mg1 Br1 93.76(12) . . ?
O4 Mg1 O2 88.56(16) . . ?
O4 Mg1 O5 173.11(17) . . ?
O5 Mg1 Br1 93.11(12) . . ?
C26 O1 Mg1 125.7(4) . . ?
C27 O1 Mg1 126.0(4) . . ?
C27 O1 C26 108.3(5) . . ?
C52 O2 Mg1 121.7(4) . . ?
C52 O2 C53 107.1(5) . . ?
C53 O2 Mg1 122.6(4) . . ?
C47 O3 Mg1 125.3(3) . . ?
C47 O3 C49 107.6(4) . . ?
C49 O3 Mg1 124.1(3) . . ?
C43 O4 Mg1 124.1(3) . . ?
C45 O4 Mg1 127.9(3) . . ?
C45 O4 C43 108.0(4) . . ?
C54 O5 Mg1 124.1(3) . . ?
C54 O5 C57 108.9(4) . . ?
C57 O5 Mg1 126.7(3) . . ?
C62 O6 C65 106.5(8) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3 110.5 . . ?
Si7 C3 Si1 117.3(3) . . ?
Si7 C3 H3 110.5 . . ?
C4 C3 Si1 100.4(3) . . ?
C4 C3 Si7 107.2(3) . . ?
C4 C3 H3 110.5 . . ?
C5 C4 C3 114.0(4) . . ?
C5 C4 C30 125.0(5) . . ?
C30 C4 C3 121.0(4) . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 C7 119.0(5) . . ?
C6 C5 C7 120.6(4) . . ?
Si2 C6 Si1 128.7(3) . . ?
C5 C6 Si1 102.9(3) . . ?
C5 C6 Si2 127.1(4) . . ?
C9 C7 C5 121.2(5) . . ?
C9 C7 C11 118.5(5) . . ?
C11 C7 C5 120.3(5) . . ?
C9 C8 H8 119.8 . . ?
C10 C8 H8 119.8 . . ?
C10 C8 C9 120.4(6) . . ?
C7 C9 C8 119.8(6) . . ?
C7 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C10 H10 120.1 . . ?
C8 C10 C12 119.9(6) . . ?
C12 C10 H10 120.1 . . ?
C7 C11 H11 119.4 . . ?
C12 C11 C7 121.3(6) . . ?
C12 C11 H11 119.4 . . ?
C10 C12 H12 119.9 . . ?
C11 C12 C10 120.1(6) . . ?
C11 C12 H12 119.9 . . ?
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 . . ?
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 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si5 C16 H16A 109.5 . . ?
Si5 C16 H16B 109.5 . . ?
Si5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si5 C17 H17A 109.5 . . ?
Si5 C17 H17B 109.5 . . ?
Si5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si6 C21 H21A 109.5 . . ?
Si6 C21 H21B 109.5 . . ?
Si6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si6 C22 H22A 109.5 . . ?
Si6 C22 H22B 109.5 . . ?
Si6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si6 C23 H23A 109.5 . . ?
Si6 C23 H23B 109.5 . . ?
Si6 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C26 H26A 109.7 . . ?
O1 C26 H26B 109.7 . . ?
O1 C26 H26C 113.0 . . ?
O1 C26 H26D 113.0 . . ?
O1 C26 C25A 93.4(11) . . ?
H26A C26 H26B 108.2 . . ?
H26C C26 H26D 110.4 . . ?
C25 C26 O1 109.9(10) . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C25A C26 H26C 113.0 . . ?
C25A C26 H26D 113.0 . . ?
O1 C27 H27A 111.0 . . ?
O1 C27 H27B 111.0 . . ?
O1 C27 H27C 109.5 . . ?
O1 C27 H27D 109.5 . . ?
O1 C27 C24 104.0(18) . . ?
H27A C27 H27B 109.0 . . ?
H27C C27 H27D 108.0 . . ?
C24 C27 H27A 111.0 . . ?
C24 C27 H27B 111.0 . . ?
C24A C27 O1 111(3) . . ?
C24A C27 H27C 109.5 . . ?
C24A C27 H27D 109.5 . . ?
C29 C28 H28 118.7 . . ?
C33 C28 H28 118.7 . . ?
C33 C28 C29 122.6(5) . . ?
C28 C29 Si8 117.0(4) . . ?
C28 C29 C30 119.7(5) . . ?
C30 C29 Si8 123.2(4) . . ?
C29 C30 C4 124.7(4) . . ?
C29 C30 C31 116.1(5) . . ?
C31 C30 C4 119.2(5) . . ?
C30 C31 H31 118.4 . . ?
C32 C31 C30 123.3(5) . . ?
C32 C31 H31 118.4 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 121.0 . . ?
C32 C33 C28 118.0(5) . . ?
C32 C33 H33 121.0 . . ?
Si9 C34 H34A 109.5 . . ?
Si9 C34 H34B 109.5 . . ?
Si9 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si9 C35 H35A 109.5 . . ?
Si9 C35 H35B 109.5 . . ?
Si9 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si9 C36 H36A 109.5 . . ?
Si9 C36 H36B 109.5 . . ?
Si9 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si10 C37 H37A 109.5 . . ?
Si10 C37 H37B 109.5 . . ?
Si10 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si10 C38 H38A 109.5 . . ?
Si10 C38 H38B 109.5 . . ?
Si10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si10 C39 H39A 109.5 . . ?
Si10 C39 H39B 109.5 . . ?
Si10 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si7 C40 H40A 109.5 . . ?
Si7 C40 H40B 109.5 . . ?
Si7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si7 C41 H41A 109.5 . . ?
Si7 C41 H41B 109.5 . . ?
Si7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 108.6 . . ?
C43 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
C43 C42 C44 107.0(6) . . ?
C44 C42 H42A 110.3 . . ?
C44 C42 H42B 110.3 . . ?
O4 C43 H43A 110.3 . . ?
O4 C43 H43B 110.3 . . ?
C42 C43 O4 106.9(5) . . ?
C42 C43 H43A 110.3 . . ?
C42 C43 H43B 110.3 . . ?
H43A C43 H43B 108.6 . . ?
C42 C44 H44A 111.1 . . ?
C42 C44 H44B 111.1 . . ?
C42 C44 C45 103.2(5) . . ?
H44A C44 H44B 109.1 . . ?
C45 C44 H44A 111.1 . . ?
C45 C44 H44B 111.1 . . ?
O4 C45 C44 105.3(5) . . ?
O4 C45 H45A 110.7 . . ?
O4 C45 H45B 110.7 . . ?
C44 C45 H45A 110.7 . . ?
C44 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?
H46A C46 H46B 109.1 . . ?
C47 C46 H46A 111.1 . . ?
C47 C46 H46B 111.1 . . ?
C47 C46 C48 103.2(6) . . ?
C48 C46 H46A 111.1 . . ?
C48 C46 H46B 111.1 . . ?
O3 C47 C46 104.3(5) . . ?
O3 C47 H47A 110.9 . . ?
O3 C47 H47B 110.9 . . ?
C46 C47 H47A 110.9 . . ?
C46 C47 H47B 110.9 . . ?
H47A C47 H47B 108.9 . . ?
C46 C48 H48A 110.7 . . ?
C46 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?
C49 C48 C46 105.1(6) . . ?
C49 C48 H48A 110.7 . . ?
C49 C48 H48B 110.7 . . ?
O3 C49 H49A 110.3 . . ?
O3 C49 H49B 110.3 . . ?
C48 C49 O3 107.1(5) . . ?
C48 C49 H49A 110.3 . . ?
C48 C49 H49B 110.3 . . ?
H49A C49 H49B 108.5 . . ?
H50A C50 H50B 109.2 . . ?
C51 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
C51 C50 C52 102.5(6) . . ?
C52 C50 H50A 111.3 . . ?
C52 C50 H50B 111.3 . . ?
C50 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
C50 C51 C53 105.3(7) . . ?
H51A C51 H51B 108.8 . . ?
C53 C51 H51A 110.7 . . ?
C53 C51 H51B 110.7 . . ?
O2 C52 C50 106.3(6) . . ?
O2 C52 H52A 110.5 . . ?
O2 C52 H52B 110.5 . . ?
C50 C52 H52A 110.5 . . ?
C50 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
O2 C53 C51 107.6(6) . . ?
O2 C53 H53A 110.2 . . ?
O2 C53 H53B 110.2 . . ?
C51 C53 H53A 110.2 . . ?
C51 C53 H53B 110.2 . . ?
H53A C53 H53B 108.5 . . ?
O5 C54 H54A 110.8 . . ?
O5 C54 H54B 110.8 . . ?
O5 C54 C55 104.9(5) . . ?
H54A C54 H54B 108.8 . . ?
C55 C54 H54A 110.8 . . ?
C55 C54 H54B 110.8 . . ?
C54 C55 H55A 111.0 . . ?
C54 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?
C56 C55 C54 104.0(6) . . ?
C56 C55 H55A 111.0 . . ?
C56 C55 H55B 111.0 . . ?
C55 C56 H56A 111.2 . . ?
C55 C56 H56B 111.2 . . ?
C55 C56 C57 102.6(6) . . ?
H56A C56 H56B 109.2 . . ?
C57 C56 H56A 111.2 . . ?
C57 C56 H56B 111.2 . . ?
O5 C57 C56 105.5(5) . . ?
O5 C57 H57A 110.6 . . ?
O5 C57 H57B 110.6 . . ?
C56 C57 H57A 110.6 . . ?
C56 C57 H57B 110.6 . . ?
H57A C57 H57B 108.8 . . ?
H61A C61 H61B 108.8 . . ?
C62 C61 H61A 110.6 . . ?
C62 C61 H61B 110.6 . . ?
C62 C61 C63 105.6(9) . . ?
C63 C61 H61A 110.6 . . ?
C63 C61 H61B 110.6 . . ?
O6 C62 C61 111.7(9) . . ?
O6 C62 H62A 109.3 . . ?
O6 C62 H62B 109.3 . . ?
C61 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C61 C63 H63A 110.6 . . ?
C61 C63 H63B 110.6 . . ?
H63A C63 H63B 108.8 . . ?
C65 C63 C61 105.6(9) . . ?
C65 C63 H63A 110.6 . . ?
C65 C63 H63B 110.6 . . ?
O6 C65 C63 109.0(9) . . ?
O6 C65 H65A 109.9 . . ?
O6 C65 H65B 109.9 . . ?
C63 C65 H65A 109.9 . . ?
C63 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?
C27 C24 H24A 111.7 . . ?
C27 C24 H24B 111.7 . . ?
C27 C24 C25 100(2) . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24A 111.7 . . ?
C25 C24 H24B 111.7 . . ?
C26 C25 C24 97.2(18) . . ?
C26 C25 H25A 112.3 . . ?
C26 C25 H25B 112.3 . . ?
C24 C25 H25A 112.3 . . ?
C24 C25 H25B 112.3 . . ?
H25A C25 H25B 109.9 . . ?
C26 C25A H25C 110.2 . . ?
C26 C25A H25D 110.2 . . ?
H25C C25A H25D 108.5 . . ?
C24A C25A C26 108(4) . . ?
C24A C25A H25C 110.2 . . ?
C24A C25A H25D 110.2 . . ?
C27 C24A H24C 111.3 . . ?
C27 C24A H24D 111.3 . . ?
C25A C24A C27 102(4) . . ?
C25A C24A H24C 111.3 . . ?
C25A C24A H24D 111.3 . . ?
H24C C24A H24D 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C3 C4 C5 -20.2(5) . . . . ?
Si1 C3 C4 C30 159.1(4) . . . . ?
Si3 Si2 C6 Si1 79.6(4) . . . . ?
Si3 Si2 C6 C5 -115.8(4) . . . . ?
Si7 C3 C4 C5 102.9(4) . . . . ?
Si7 C3 C4 C30 -77.8(5) . . . . ?
Si8 Si7 C3 Si1 166.2(2) . . . . ?
Si8 Si7 C3 C4 54.4(3) . . . . ?
Si8 C29 C30 C4 3.9(7) . . . . ?
Si8 C29 C30 C31 -177.4(4) . . . . ?
Mg1 O1 C26 C25 165.7(11) . . . . ?
Mg1 O1 C26 C25A -164.8(19) . . . . ?
Mg1 O1 C27 C24 163.5(12) . . . . ?
Mg1 O1 C27 C24A -173.4(18) . . . . ?
Mg1 O2 C52 C50 -172.9(5) . . . . ?
Mg1 O2 C53 C51 153.4(5) . . . . ?
Mg1 O3 C47 C46 173.8(4) . . . . ?
Mg1 O3 C49 C48 166.1(5) . . . . ?
Mg1 O4 C43 C42 174.2(4) . . . . ?
Mg1 O4 C45 C44 -156.1(4) . . . . ?
Mg1 O5 C54 C55 159.8(4) . . . . ?
Mg1 O5 C57 C56 177.0(4) . . . . ?
O1 C26 C25 C24 36(2) . . . . ?
O1 C26 C25A C24A -37(5) . . . . ?
O1 C27 C24 C25 37(2) . . . . ?
O1 C27 C24A C25A -33(5) . . . . ?
O5 C54 C55 C56 32.4(8) . . . . ?
C1 Si1 C3 Si7 150.8(3) . . . . ?
C1 Si1 C3 C4 -93.6(4) . . . . ?
C1 Si1 C6 Si2 -100.5(4) . . . . ?
C1 Si1 C6 C5 92.0(4) . . . . ?
C2 Si1 C3 Si7 34.7(4) . . . . ?
C2 Si1 C3 C4 150.3(3) . . . . ?
C2 Si1 C6 Si2 22.6(5) . . . . ?
C2 Si1 C6 C5 -144.8(3) . . . . ?
C3 Si1 C6 Si2 145.0(3) . . . . ?
C3 Si1 C6 C5 -22.4(3) . . . . ?
C3 C4 C5 C6 4.7(6) . . . . ?
C3 C4 C5 C7 -170.8(4) . . . . ?
C3 C4 C30 C29 44.4(7) . . . . ?
C3 C4 C30 C31 -134.4(5) . . . . ?
C4 C5 C6 Si1 14.3(5) . . . . ?
C4 C5 C6 Si2 -153.3(4) . . . . ?
C4 C5 C7 C9 -122.6(5) . . . . ?
C4 C5 C7 C11 59.6(6) . . . . ?
C4 C30 C31 C32 -179.0(5) . . . . ?
C5 C4 C30 C29 -136.4(5) . . . . ?
C5 C4 C30 C31 44.9(7) . . . . ?
C5 C7 C9 C8 -178.6(5) . . . . ?
C5 C7 C11 C12 177.1(5) . . . . ?
C6 Si1 C3 Si7 -91.4(3) . . . . ?
C6 Si1 C3 C4 24.2(3) . . . . ?
C6 C5 C7 C9 62.0(6) . . . . ?
C6 C5 C7 C11 -115.9(5) . . . . ?
C7 C5 C6 Si1 -170.3(4) . . . . ?
C7 C5 C6 Si2 22.1(7) . . . . ?
C7 C11 C12 C10 1.2(8) . . . . ?
C8 C10 C12 C11 0.0(9) . . . . ?
C9 C7 C11 C12 -0.8(8) . . . . ?
C9 C8 C10 C12 -1.6(9) . . . . ?
C10 C8 C9 C7 1.9(9) . . . . ?
C11 C7 C9 C8 -0.7(8) . . . . ?
C13 Si2 C6 Si1 -39.4(4) . . . . ?
C13 Si2 C6 C5 125.1(4) . . . . ?
C14 Si2 C6 Si1 -153.4(3) . . . . ?
C14 Si2 C6 C5 11.1(5) . . . . ?
C26 O1 C27 C24 -15.9(14) . . . . ?
C26 O1 C27 C24A 7.2(19) . . . . ?
C26 C25A C24A C27 42(5) . . . . ?
C27 O1 C26 C25 -14.9(13) . . . . ?
C27 O1 C26 C25A 14.6(19) . . . . ?
C27 C24 C25 C26 -43(2) . . . . ?
C28 C29 C30 C4 179.6(5) . . . . ?
C28 C29 C30 C31 -1.6(7) . . . . ?
C29 C28 C33 C32 1.3(8) . . . . ?
C29 C30 C31 C32 2.1(7) . . . . ?
C30 C4 C5 C6 -174.6(4) . . . . ?
C30 C4 C5 C7 10.0(7) . . . . ?
C30 C31 C32 C33 -0.9(8) . . . . ?
C31 C32 C33 C28 -0.8(8) . . . . ?
C33 C28 C29 Si8 176.0(4) . . . . ?
C33 C28 C29 C30 0.0(8) . . . . ?
C40 Si7 C3 Si1 47.3(4) . . . . ?
C40 Si7 C3 C4 -64.5(4) . . . . ?
C41 Si7 C3 Si1 -74.2(4) . . . . ?
C41 Si7 C3 C4 174.0(3) . . . . ?
C42 C44 C45 O4 -30.5(7) . . . . ?
C43 O4 C45 C44 21.1(7) . . . . ?
C43 C42 C44 C45 28.9(8) . . . . ?
C44 C42 C43 O4 -16.5(8) . . . . ?
C45 O4 C43 C42 -3.2(7) . . . . ?
C46 C48 C49 O3 17.3(8) . . . . ?
C47 O3 C49 C48 5.0(8) . . . . ?
C47 C46 C48 C49 -32.5(9) . . . . ?
C48 C46 C47 O3 35.4(8) . . . . ?
C49 O3 C47 C46 -25.3(7) . . . . ?
C50 C51 C53 O2 15.8(9) . . . . ?
C51 C50 C52 O2 33.6(8) . . . . ?
C52 O2 C53 C51 5.3(8) . . . . ?
C52 C50 C51 C53 -29.7(9) . . . . ?
C53 O2 C52 C50 -24.5(8) . . . . ?
C54 O5 C57 C56 -9.3(7) . . . . ?
C54 C55 C56 C57 -37.4(8) . . . . ?
C55 C56 C57 O5 29.0(7) . . . . ?
C57 O5 C54 C55 -14.0(7) . . . . ?
C61 C63 C65 O6 3.8(14) . . . . ?
C62 O6 C65 C63 4.4(14) . . . . ?
C62 C61 C63 C65 -10.3(14) . . . . ?
C63 C61 C62 O6 13.8(14) . . . . ?
C65 O6 C62 C61 -11.5(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 171.0 36.8 ?

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

data_sad1_K[4a]_1303j
_database_code_depnum_ccdc_archive 'CCDC 2075664'
loop_
_audit_author_name
_audit_author_address
'Judith Baumgartner'
;TU Graz
Austria
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;

_audit_creation_date             2021-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C74 H146 K2 Si20'
_chemical_formula_sum            'C74 H146 K2 Si20'
_chemical_formula_weight         1675.90
_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'
Si Si 0.0817 0.0704 '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'

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

_cell_length_a                   16.821(3)
_cell_length_b                   17.503(3)
_cell_length_c                   18.760(3)
_cell_angle_alpha                110.608(3)
_cell_angle_beta                 93.224(3)
_cell_angle_gamma                101.578(3)
_cell_volume                     5016.0(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    974
_cell_measurement_temperature    496(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.702544
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0727 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.7025.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36177
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.248
_diffrn_ambient_temperature      496.30
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14766
_reflns_number_total             17515
_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 v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         17515
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.1429
_refine_ls_restrained_S_all      1.013
_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)+(0.0032P)²+110.3815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2678
_refine_ls_wR_factor_ref         0.2805
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Ternary CH refined with riding coordinates:
 C17(H17), C4(H4)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C7(H7), C11(H11), C8(H8), C20(H20), C12(H12), C32(H32), C33(H33),
 C34(H34), C30(H30), C21(H21), C35(H35), C41(H41), C42(H42), C43(H43), C45(H45),
  C48(H48), C50(H50)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.41873(16) 0.03077(14) 0.25298(13) 0.0357(6) Uani 1 1 d . . . . .
Si1 Si 0.32212(15) -0.39127(16) 0.14056(15) 0.0218(6) Uani 1 1 d . . . . .
Si12 Si 0.38182(15) 0.23596(16) 0.37605(14) 0.0199(5) Uani 1 1 d . . . . .
Si2 Si 0.51699(15) -0.36769(16) 0.14519(15) 0.0207(5) Uani 1 1 d . . . . .
Si13 Si 0.56613(15) 0.34671(15) 0.43276(14) 0.0204(5) Uani 1 1 d . . . . .
Si3 Si 0.23709(15) -0.32753(16) 0.08938(15) 0.0213(6) Uani 1 1 d . . . . .
Si4 Si 0.62208(15) -0.24106(16) 0.31286(14) 0.0212(6) Uani 1 1 d . . . . .
Si5 Si 0.76128(15) -0.17117(17) 0.31474(15) 0.0231(6) Uani 1 1 d . . . . .
Si14 Si 0.15201(15) 0.20295(16) 0.20137(15) 0.0204(5) Uani 1 1 d . . . . .
Si15 Si 0.28964(15) 0.28659(16) 0.24575(15) 0.0211(6) Uani 1 1 d . . . . .
Si16 Si 0.69022(16) 0.31587(16) 0.39760(14) 0.0218(6) Uani 1 1 d . . . . .
Si17 Si 0.14965(16) 0.06462(16) 0.12192(15) 0.0245(6) Uani 1 1 d . . . . .
Si6 Si 0.80104(18) -0.02888(18) 0.39736(18) 0.0333(7) Uani 1 1 d . . . . .
Si18 Si 0.08104(18) 0.26192(19) 0.12960(18) 0.0326(7) Uani 1 1 d . . . . .
Si19 Si 0.76437(18) 0.29854(19) 0.49940(16) 0.0321(7) Uani 1 1 d . . . . .
Si7 Si 0.85769(18) -0.23552(19) 0.35409(18) 0.0327(7) Uani 1 1 d . . . . .
Si8 Si 0.13919(17) -0.27977(19) 0.16654(17) 0.0310(7) Uani 1 1 d . . . . .
Si20 Si 0.07130(17) 0.19258(19) 0.29798(17) 0.0318(7) Uani 1 1 d . . . . .
Si9 Si 0.79126(17) -0.17724(18) 0.19245(16) 0.0284(6) Uani 1 1 d . . . . .
K2 K 0.64816(18) 0.23104(17) 0.10799(17) 0.0507(7) Uani 1 1 d . . . . .
Si10 Si 0.18203(18) -0.42461(19) -0.03485(17) 0.0341(7) Uani 1 1 d . . . . .
Si22 Si 0.7735(2) 0.42010(19) 0.36536(18) 0.0369(7) Uani 1 1 d . . . . .
C14 C 0.6584(5) 0.2181(5) 0.3055(5) 0.0192(19) Uani 1 1 d . . . . .
C5 C 0.3940(5) -0.2038(5) 0.1155(5) 0.0135(17) Uani 1 1 d . . . . .
C9 C 0.5011(5) -0.1304(5) 0.2720(5) 0.0158(18) Uani 1 1 d . U . . .
C19 C 0.4514(5) 0.2258(6) 0.1696(5) 0.023(2) Uani 1 1 d . . . . .
C6 C 0.3089(5) -0.2327(5) 0.0794(5) 0.0195(19) Uani 1 1 d . . . . .
C10 C 0.5655(6) -0.0618(6) 0.2896(6) 0.028(2) Uani 1 1 d . . . . .
H10 H 0.607827 -0.064840 0.259631 0.034 Uiso 1 1 calc R U . . .
C1 C 0.4349(5) -0.2511(5) 0.1469(5) 0.0182(19) Uani 1 1 d . . . . .
C13 C 0.4954(5) 0.2396(5) 0.3783(5) 0.0176(18) Uani 1 1 d . . . . .
C15 C 0.5774(5) 0.1864(5) 0.2630(5) 0.0153(18) Uani 1 1 d . . . . .
C17 C 0.3685(5) 0.2434(5) 0.2801(5) 0.0147(17) Uani 1 1 d . . . . .
H17 H 0.335858 0.185515 0.255895 0.018 Uiso 1 1 calc R U . . .
C2 C 0.4989(5) -0.2152(6) 0.2122(5) 0.0199(19) Uani 1 1 d . . . . .
C7 C 0.4352(6) -0.1260(5) 0.1126(5) 0.025(2) Uani 1 1 d . . . . .
H7 H 0.488955 -0.103082 0.136859 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5483(5) -0.2649(5) 0.2271(5) 0.0168(18) Uani 1 1 d . . . . .
C18 C 0.4401(5) 0.2226(5) 0.2469(5) 0.0170(18) Uani 1 1 d . . . . .
C11 C 0.4368(6) -0.1217(7) 0.3151(6) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.390723 -0.166063 0.301545 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2750(6) -0.1874(6) 0.0442(6) 0.028(2) Uani 1 1 d . . . . .
H8 H 0.220324 -0.206936 0.022107 0.034 Uiso 1 1 calc R U . . .
C20 C 0.4965(5) 0.2972(6) 0.1616(5) 0.022(2) Uani 1 1 d . . . . .
H20 H 0.522710 0.342641 0.205668 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4188(5) -0.3463(5) 0.1104(5) 0.0169(18) Uani 1 1 d . . . . .
H4 H 0.412285 -0.364063 0.054265 0.020 Uiso 1 1 calc R U . . .
C16 C 0.7916(8) 0.4015(7) 0.5838(6) 0.048(3) Uani 1 1 d . . . . .
H16A H 0.819474 0.394622 0.626382 0.071 Uiso 1 1 calc R U . . .
H16B H 0.742475 0.419378 0.598057 0.071 Uiso 1 1 calc R U . . .
H16C H 0.826671 0.443012 0.569943 0.071 Uiso 1 1 calc R U . . .
C12 C 0.4390(7) -0.0500(6) 0.3771(6) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.395825 -0.047172 0.406026 0.037 Uiso 1 1 calc R U . . .
C40 C 0.5058(5) 0.2149(5) 0.2922(5) 0.0158(18) Uani 1 1 d . . . . .
C25 C 0.4992(7) -0.4666(6) 0.1669(6) 0.035(3) Uani 1 1 d . . . . .
H25A H 0.550921 -0.476767 0.180267 0.053 Uiso 1 1 calc R U . . .
H25B H 0.469458 -0.513164 0.122398 0.053 Uiso 1 1 calc R U . . .
H25C H 0.468023 -0.460239 0.209110 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2868(6) -0.5080(6) 0.0973(6) 0.027(2) Uani 1 1 d . . . . .
H27A H 0.286229 -0.526654 0.042633 0.040 Uiso 1 1 calc R U . . .
H27B H 0.232621 -0.524836 0.108653 0.040 Uiso 1 1 calc R U . . .
H27C H 0.323491 -0.532564 0.118481 0.040 Uiso 1 1 calc R U . . .
C32 C 0.4205(7) 0.1645(6) 0.0308(6) 0.034(3) Uani 1 1 d . . . . .
H32 H 0.395023 0.119033 -0.013464 0.041 Uiso 1 1 calc R U . . .
C38 C 0.5385(6) 0.4273(6) 0.3985(6) 0.028(2) Uani 1 1 d . . . . .
H38A H 0.485532 0.435080 0.411501 0.042 Uiso 1 1 calc R U . . .
H38B H 0.537168 0.408719 0.343691 0.042 Uiso 1 1 calc R U . . .
H38C H 0.578555 0.479513 0.422588 0.042 Uiso 1 1 calc R U . . .
C39 C 0.3541(7) 0.3173(7) 0.4605(6) 0.037(3) Uani 1 1 d . . . . .
H39A H 0.381520 0.372267 0.463499 0.055 Uiso 1 1 calc R U . . .
H39B H 0.370793 0.309639 0.506793 0.055 Uiso 1 1 calc R U . . .
H39C H 0.295957 0.311642 0.454318 0.055 Uiso 1 1 calc R U . . .
C33 C 0.4675(7) 0.2370(7) 0.0250(6) 0.032(2) Uani 1 1 d . . . . .
H33 H 0.473879 0.239944 -0.022923 0.039 Uiso 1 1 calc R U . . .
C34 C 0.5041(6) 0.3035(7) 0.0907(6) 0.035(3) Uani 1 1 d . . . . .
H34 H 0.534085 0.352796 0.087686 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6325(7) -0.3443(7) 0.3202(6) 0.038(3) Uani 1 1 d . . . . .
H23A H 0.580224 -0.374408 0.325530 0.057 Uiso 1 1 calc R U . . .
H23B H 0.671314 -0.333135 0.364194 0.057 Uiso 1 1 calc R U . . .
H23C H 0.651104 -0.377397 0.274536 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5858(6) -0.3873(6) 0.0679(6) 0.029(2) Uani 1 1 d . . . . .
H26A H 0.598596 -0.339186 0.053461 0.044 Uiso 1 1 calc R U . . .
H26B H 0.558340 -0.435681 0.023784 0.044 Uiso 1 1 calc R U . . .
H26C H 0.635502 -0.396934 0.086972 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3201(6) -0.1131(6) 0.0410(6) 0.030(2) Uani 1 1 d . . . . .
H30 H 0.296953 -0.084163 0.015533 0.036 Uiso 1 1 calc R U . . .
C28 C 0.3315(6) -0.3603(6) 0.2473(6) 0.031(2) Uani 1 1 d . . . . .
H28A H 0.350999 -0.401576 0.261432 0.046 Uiso 1 1 calc R U . . .
H28B H 0.278876 -0.356647 0.263651 0.046 Uiso 1 1 calc R U . . .
H28C H 0.369455 -0.306647 0.271535 0.046 Uiso 1 1 calc R U . . .
C31 C 0.2204(7) 0.0249(6) 0.1753(6) 0.035(3) Uani 1 1 d . . . . .
H31A H 0.197076 0.018870 0.219095 0.052 Uiso 1 1 calc R U . . .
H31B H 0.272714 0.064260 0.192063 0.052 Uiso 1 1 calc R U . . .
H31C H 0.227165 -0.028554 0.141670 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5685(7) 0.0120(7) 0.3511(6) 0.038(3) Uani 1 1 d . . . . .
H21 H 0.612886 0.057715 0.362259 0.045 Uiso 1 1 calc R U . . .
C29 C 0.0599(7) -0.2506(9) 0.1142(7) 0.054(3) Uani 1 1 d . . . . .
H29A H 0.029174 -0.219073 0.150266 0.081 Uiso 1 1 calc R U . . .
H29B H 0.023655 -0.300618 0.077894 0.081 Uiso 1 1 calc R U . . .
H29C H 0.086197 -0.217017 0.087357 0.081 Uiso 1 1 calc R U . . .
C36 C 0.7012(8) 0.2183(7) 0.5317(7) 0.046(3) Uani 1 1 d . . . . .
H36A H 0.684339 0.165478 0.489087 0.070 Uiso 1 1 calc R U . . .
H36B H 0.653650 0.236740 0.550292 0.070 Uiso 1 1 calc R U . . .
H36C H 0.733305 0.211593 0.572064 0.070 Uiso 1 1 calc R U . . .
C37 C 0.5647(6) 0.3825(6) 0.5395(5) 0.032(2) Uani 1 1 d . . . . .
H37A H 0.605489 0.433921 0.564796 0.048 Uiso 1 1 calc R U . . .
H37B H 0.576267 0.340222 0.557320 0.048 Uiso 1 1 calc R U . . .
H37C H 0.511641 0.391528 0.550783 0.048 Uiso 1 1 calc R U . . .
C35 C 0.4116(6) 0.1602(6) 0.1025(6) 0.029(2) Uani 1 1 d . . . . .
H35 H 0.378457 0.112493 0.105688 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5844(6) -0.1840(6) 0.4064(5) 0.032(2) Uani 1 1 d . . . . .
H22A H 0.576838 -0.130834 0.407046 0.048 Uiso 1 1 calc R U . . .
H22B H 0.624029 -0.175063 0.449089 0.048 Uiso 1 1 calc R U . . .
H22C H 0.533159 -0.217369 0.410158 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8409(8) -0.3508(8) 0.3002(8) 0.053(3) Uani 1 1 d . . . . .
H24A H 0.848779 -0.361209 0.247641 0.080 Uiso 1 1 calc R U . . .
H24B H 0.786032 -0.378289 0.302117 0.080 Uiso 1 1 calc R U . . .
H24C H 0.879190 -0.372295 0.323146 0.080 Uiso 1 1 calc R U . . .
C41 C 0.5692(6) 0.1192(6) 0.1917(5) 0.024(2) Uani 1 1 d . . . . .
H41 H 0.517280 0.095836 0.163259 0.029 Uiso 1 1 calc R U . . .
C42 C 0.7224(6) 0.1827(6) 0.2720(5) 0.025(2) Uani 1 1 d . . . . .
H42 H 0.775059 0.204620 0.298890 0.031 Uiso 1 1 calc R U . . .
C43 C 0.4010(6) -0.0832(6) 0.0768(5) 0.029(2) Uani 1 1 d . . . . .
H43 H 0.431950 -0.033183 0.076032 0.034 Uiso 1 1 calc R U . . .
C44 C 0.3269(6) 0.1330(6) 0.3826(5) 0.027(2) Uani 1 1 d . . . . .
H44A H 0.298554 0.095391 0.332942 0.041 Uiso 1 1 calc R U . . .
H44B H 0.288152 0.143574 0.418530 0.041 Uiso 1 1 calc R U . . .
H44C H 0.366159 0.108050 0.399782 0.041 Uiso 1 1 calc R U . . .
C45 C 0.5049(7) 0.0180(6) 0.3966(5) 0.033(2) Uani 1 1 d . . . . .
H45 H 0.507156 0.066734 0.438866 0.039 Uiso 1 1 calc R U . . .
C46 C 0.2795(7) 0.3847(7) 0.3247(7) 0.043(3) Uani 1 1 d . . . . .
H46A H 0.269420 0.372781 0.370072 0.064 Uiso 1 1 calc R U . . .
H46B H 0.234710 0.404010 0.308764 0.064 Uiso 1 1 calc R U . . .
H46C H 0.329285 0.427309 0.335792 0.064 Uiso 1 1 calc R U . . .
C47 C 0.2680(7) -0.4566(7) -0.0878(6) 0.041(3) Uani 1 1 d . . . . .
H47A H 0.247770 -0.486720 -0.141385 0.062 Uiso 1 1 calc R U . . .
H47B H 0.290805 -0.492047 -0.067532 0.062 Uiso 1 1 calc R U . . .
H47C H 0.309576 -0.407470 -0.081603 0.062 Uiso 1 1 calc R U . . .
C48 C 0.6323(7) 0.0864(6) 0.1621(5) 0.030(2) Uani 1 1 d . . . . .
H48 H 0.622476 0.042485 0.114486 0.036 Uiso 1 1 calc R U . . .
C49 C 0.7105(7) -0.1537(7) 0.1369(6) 0.039(3) Uani 1 1 d . . . . .
H49A H 0.711560 -0.094942 0.158923 0.059 Uiso 1 1 calc R U . . .
H49B H 0.657739 -0.185954 0.138637 0.059 Uiso 1 1 calc R U . . .
H49C H 0.720444 -0.168126 0.084395 0.059 Uiso 1 1 calc R U . . .
C50 C 0.7108(6) 0.1177(6) 0.2018(6) 0.029(2) Uani 1 1 d . . . . .
H50 H 0.754226 0.095663 0.181811 0.034 Uiso 1 1 calc R U . . .
C51 C -0.0415(7) 0.1657(9) 0.2635(7) 0.052(3) Uani 1 1 d . . . . .
H51A H -0.055304 0.114926 0.218607 0.078 Uiso 1 1 calc R U . . .
H51B H -0.055144 0.210649 0.250977 0.078 Uiso 1 1 calc R U . . .
H51C H -0.071823 0.157897 0.303258 0.078 Uiso 1 1 calc R U . . .
C52 C 0.8049(7) -0.2851(7) 0.1365(6) 0.039(3) Uani 1 1 d . . . . .
H52A H 0.765617 -0.326138 0.147354 0.059 Uiso 1 1 calc R U . . .
H52B H 0.859276 -0.288725 0.151024 0.059 Uiso 1 1 calc R U . . .
H52C H 0.796847 -0.295647 0.082498 0.059 Uiso 1 1 calc R U . . .
C53 C 0.0460(6) -0.0063(7) 0.1016(7) 0.042(3) Uani 1 1 d . . . . .
H53A H 0.008206 0.014101 0.076838 0.062 Uiso 1 1 calc R U . . .
H53B H 0.028319 -0.007842 0.148932 0.062 Uiso 1 1 calc R U . . .
H53C H 0.047862 -0.061856 0.068443 0.062 Uiso 1 1 calc R U . . .
C54 C 0.7837(7) 0.0401(7) 0.3431(7) 0.046(3) Uani 1 1 d . . . . .
H54A H 0.731475 0.016460 0.311145 0.070 Uiso 1 1 calc R U . . .
H54B H 0.826215 0.043606 0.311557 0.070 Uiso 1 1 calc R U . . .
H54C H 0.784468 0.095247 0.378917 0.070 Uiso 1 1 calc R U . . .
C55 C 0.1243(8) 0.2611(9) 0.0404(7) 0.052(3) Uani 1 1 d . . . . .
H55A H 0.088669 0.278531 0.010527 0.077 Uiso 1 1 calc R U . . .
H55B H 0.129070 0.205344 0.010873 0.077 Uiso 1 1 calc R U . . .
H55C H 0.177414 0.298988 0.053682 0.077 Uiso 1 1 calc R U . . .
C56 C 0.8889(7) -0.1005(8) 0.1973(7) 0.046(3) Uani 1 1 d . . . . .
H56A H 0.902215 -0.109767 0.146286 0.069 Uiso 1 1 calc R U . . .
H56B H 0.932467 -0.108322 0.227431 0.069 Uiso 1 1 calc R U . . .
H56C H 0.882129 -0.044297 0.220677 0.069 Uiso 1 1 calc R U . . .
C57 C 0.1838(8) 0.0570(8) 0.0279(6) 0.043(3) Uani 1 1 d . . . . .
H57A H 0.188365 0.000677 0.000265 0.065 Uiso 1 1 calc R U . . .
H57B H 0.236099 0.095215 0.036156 0.065 Uiso 1 1 calc R U . . .
H57C H 0.144504 0.071144 -0.001481 0.065 Uiso 1 1 calc R U . . .
C58 C 0.8643(8) 0.2710(9) 0.4769(8) 0.059(4) Uani 1 1 d . . . . .
H58A H 0.893449 0.270218 0.522002 0.089 Uiso 1 1 calc R U . . .
H58B H 0.896457 0.312147 0.460547 0.089 Uiso 1 1 calc R U . . .
H58C H 0.854336 0.216648 0.436550 0.089 Uiso 1 1 calc R U . . .
C59 C 0.0881(7) -0.3651(9) 0.1980(8) 0.056(4) Uani 1 1 d . . . . .
H59A H 0.045947 -0.347489 0.227739 0.085 Uiso 1 1 calc R U . . .
H59B H 0.127857 -0.377074 0.228819 0.085 Uiso 1 1 calc R U . . .
H59C H 0.064356 -0.414790 0.153651 0.085 Uiso 1 1 calc R U . . .
C60 C 0.3150(7) 0.3243(8) 0.1656(7) 0.046(3) Uani 1 1 d . . . . .
H60A H 0.368216 0.362130 0.179782 0.070 Uiso 1 1 calc R U . . .
H60B H 0.274831 0.353000 0.156430 0.070 Uiso 1 1 calc R U . . .
H60C H 0.314864 0.277145 0.119746 0.070 Uiso 1 1 calc R U . . .
C61 C 0.0908(8) 0.1095(8) 0.3333(7) 0.053(3) Uani 1 1 d . . . . .
H61A H 0.059038 0.108598 0.374027 0.079 Uiso 1 1 calc R U . . .
H61B H 0.147992 0.121571 0.352135 0.079 Uiso 1 1 calc R U . . .
H61C H 0.075502 0.055769 0.291810 0.079 Uiso 1 1 calc R U . . .
C62 C 0.0831(8) 0.3735(7) 0.1884(7) 0.052(3) Uani 1 1 d . . . . .
H62A H 0.138026 0.407059 0.197329 0.077 Uiso 1 1 calc R U . . .
H62B H 0.064824 0.376913 0.236743 0.077 Uiso 1 1 calc R U . . .
H62C H 0.047585 0.393919 0.161358 0.077 Uiso 1 1 calc R U . . .
C63 C 0.9643(7) -0.1921(8) 0.3425(8) 0.054(3) Uani 1 1 d . . . . .
H63A H 1.001647 -0.213333 0.366854 0.080 Uiso 1 1 calc R U . . .
H63B H 0.976895 -0.131936 0.365950 0.080 Uiso 1 1 calc R U . . .
H63C H 0.969426 -0.208660 0.288798 0.080 Uiso 1 1 calc R U . . .
C64 C 0.8555(8) -0.2168(9) 0.4583(7) 0.056(3) Uani 1 1 d . . . . .
H64A H 0.901556 -0.232111 0.477581 0.083 Uiso 1 1 calc R U . . .
H64B H 0.805670 -0.250280 0.464443 0.083 Uiso 1 1 calc R U . . .
H64C H 0.858309 -0.158489 0.486310 0.083 Uiso 1 1 calc R U . . .
C65 C -0.0292(7) 0.2026(8) 0.0953(8) 0.052(3) Uani 1 1 d . . . . .
H65A H -0.050795 0.217427 0.054805 0.077 Uiso 1 1 calc R U . . .
H65B H -0.060561 0.216763 0.137212 0.077 Uiso 1 1 calc R U . . .
H65C H -0.032305 0.143307 0.076273 0.077 Uiso 1 1 calc R U . . .
C66 C 0.1912(8) -0.1848(8) 0.2521(8) 0.057(4) Uani 1 1 d . . . . .
H66A H 0.213499 -0.139718 0.235761 0.085 Uiso 1 1 calc R U . . .
H66B H 0.234583 -0.197470 0.278141 0.085 Uiso 1 1 calc R U . . .
H66C H 0.152226 -0.168258 0.286529 0.085 Uiso 1 1 calc R U . . .
C67 C 0.1109(7) -0.5216(7) -0.0324(7) 0.051(3) Uani 1 1 d . . . . .
H67A H 0.066399 -0.506029 -0.005258 0.077 Uiso 1 1 calc R U . . .
H67B H 0.140438 -0.548280 -0.006784 0.077 Uiso 1 1 calc R U . . .
H67C H 0.089680 -0.559769 -0.084057 0.077 Uiso 1 1 calc R U . . .
C68 C 0.7487(8) -0.0032(7) 0.4861(7) 0.052(3) Uani 1 1 d . . . . .
H68A H 0.768823 0.055164 0.517639 0.079 Uiso 1 1 calc R U . . .
H68B H 0.759903 -0.036932 0.514407 0.079 Uiso 1 1 calc R U . . .
H68C H 0.690643 -0.014718 0.471362 0.079 Uiso 1 1 calc R U . . .
C69 C 0.9149(7) 0.0072(8) 0.4336(8) 0.053(3) Uani 1 1 d . . . . .
H69A H 0.945100 -0.000675 0.390684 0.080 Uiso 1 1 calc R U . . .
H69B H 0.929235 -0.025135 0.462276 0.080 Uiso 1 1 calc R U . . .
H69C H 0.927971 0.065564 0.466191 0.080 Uiso 1 1 calc R U . . .
C70 C 0.1231(9) -0.3819(9) -0.0937(8) 0.068(5) Uani 1 1 d . . . . .
H70A H 0.158308 -0.333955 -0.098481 0.102 Uiso 1 1 calc R U . . .
H70B H 0.077587 -0.365401 -0.068797 0.102 Uiso 1 1 calc R U . . .
H70C H 0.103337 -0.424325 -0.143803 0.102 Uiso 1 1 calc R U . . .
C71 C 0.7821(10) 0.5258(7) 0.4400(8) 0.066(4) Uani 1 1 d . . . . .
H71A H 0.822397 0.566487 0.429695 0.099 Uiso 1 1 calc R U . . .
H71B H 0.798274 0.525279 0.489701 0.099 Uiso 1 1 calc R U . . .
H71C H 0.730062 0.540383 0.439261 0.099 Uiso 1 1 calc R U . . .
C72 C 0.0911(9) 0.2957(8) 0.3822(7) 0.060(4) Uani 1 1 d . . . . .
H72A H 0.086453 0.339657 0.363951 0.090 Uiso 1 1 calc R U . . .
H72B H 0.145198 0.307681 0.408801 0.090 Uiso 1 1 calc R U . . .
H72C H 0.051565 0.292132 0.416562 0.090 Uiso 1 1 calc R U . . .
C73 C 0.7262(12) 0.4148(10) 0.2717(8) 0.105(8) Uani 1 1 d . . . . .
H73A H 0.742467 0.468634 0.267441 0.157 Uiso 1 1 calc R U . . .
H73B H 0.667578 0.399384 0.268204 0.157 Uiso 1 1 calc R U . . .
H73C H 0.743888 0.373508 0.230740 0.157 Uiso 1 1 calc R U . . .
C74 C 0.8782(11) 0.4054(13) 0.3536(16) 0.135(10) Uani 1 1 d . . . . .
H74A H 0.875621 0.352290 0.313433 0.203 Uiso 1 1 calc R U . . .
H74B H 0.904319 0.406501 0.400914 0.203 Uiso 1 1 calc R U . . .
H74C H 0.909024 0.449760 0.340436 0.203 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 C9 3.496(9) . ?
K1 C10 3.374(10) . ?
K1 C15 3.354(8) . ?
K1 C7 3.137(9) . ?
K1 C18 3.347(8) . ?
K1 C11 3.324(11) . ?
K1 C12 3.154(10) . ?
K1 C40 3.064(8) . ?
K1 C21 3.175(11) . ?
K1 C41 3.182(9) . ?
K1 C43 3.163(9) . ?
K1 C45 3.086(10) . ?
Si1 Si3 2.335(4) . ?
Si1 C4 1.867(9) . ?
Si1 C27 1.864(9) . ?
Si1 C28 1.869(10) . ?
Si12 C13 1.897(9) . ?
Si12 C17 1.854(9) . ?
Si12 C39 1.874(10) . ?
Si12 C44 1.902(10) . ?
Si2 C3 1.859(9) . ?
Si2 C4 1.895(9) . ?
Si2 C25 1.885(10) . ?
Si2 C26 1.887(10) . ?
Si13 Si16 2.332(4) . ?
Si13 C13 1.896(9) . ?
Si13 C38 1.868(9) . ?
Si13 C37 1.878(10) . ?
Si3 Si8 2.340(4) . ?
Si3 Si10 2.348(4) . ?
Si3 C6 1.921(9) . ?
Si4 Si5 2.407(4) . ?
Si4 C3 1.843(9) . ?
Si4 C23 1.900(11) . ?
Si4 C22 1.904(10) . ?
Si5 Si6 2.356(4) . ?
Si5 Si7 2.372(4) . ?
Si5 Si9 2.347(4) . ?
Si14 Si15 2.400(3) . ?
Si14 Si17 2.345(4) . ?
Si14 Si18 2.366(4) . ?
Si14 Si20 2.360(4) . ?
Si15 C17 1.843(8) . ?
Si15 C46 1.878(11) . ?
Si15 C60 1.880(10) . ?
Si16 Si19 2.364(4) . ?
Si16 Si22 2.345(4) . ?
Si16 C14 1.909(9) . ?
Si17 C31 1.894(11) . ?
Si17 C53 1.857(10) . ?
Si17 C57 1.854(10) . ?
Si6 C54 1.884(12) . ?
Si6 C68 1.882(12) . ?
Si6 C69 1.896(11) . ?
Si18 C55 1.859(12) . ?
Si18 C62 1.866(12) . ?
Si18 C65 1.885(11) . ?
Si19 C16 1.882(11) . ?
Si19 C36 1.882(12) . ?
Si19 C58 1.870(13) . ?
Si7 C24 1.865(12) . ?
Si7 C63 1.858(12) . ?
Si7 C64 1.868(12) . ?
Si8 C29 1.867(12) . ?
Si8 C59 1.866(12) . ?
Si8 C66 1.868(12) . ?
Si20 C51 1.879(12) . ?
Si20 C61 1.872(13) . ?
Si20 C72 1.885(12) . ?
Si9 C49 1.863(11) . ?
Si9 C52 1.878(11) . ?
Si9 C56 1.877(11) . ?
K2 C15 3.478(8) . ?
K2 C8 3.113(10) 2_655 ?
K2 C20 3.084(9) . ?
K2 C33 3.372(11) . ?
K2 C34 3.003(10) . ?
K2 C30 2.984(10) 2_655 ?
K2 C41 3.069(9) . ?
K2 C43 3.450(10) 2_655 ?
K2 C48 3.012(10) . ?
K2 C50 3.351(10) . ?
Si10 C47 1.867(11) . ?
Si10 C67 1.887(12) . ?
Si10 C70 1.875(12) . ?
Si22 C71 1.858(12) . ?
Si22 C73 1.852(15) . ?
Si22 C74 1.844(16) . ?
C14 C15 1.436(12) . ?
C14 C42 1.416(12) . ?
C5 C6 1.457(12) . ?
C5 C1 1.425(12) . ?
C5 C7 1.419(11) . ?
C9 C10 1.372(12) . ?
C9 C2 1.505(12) . ?
C9 C11 1.388(13) . ?
C19 C18 1.493(12) . ?
C19 C20 1.386(13) . ?
C19 C35 1.389(13) . ?
C6 C8 1.377(13) . ?
C10 H10 0.9300 . ?
C10 C21 1.386(14) . ?
C1 C2 1.447(12) . ?
C1 C4 1.522(11) . ?
C13 C40 1.548(12) . ?
C15 C40 1.457(11) . ?
C15 C41 1.414(12) . ?
C17 H17 0.9800 . ?
C17 C18 1.440(12) . ?
C2 C3 1.401(12) . ?
C7 H7 0.9300 . ?
C7 C43 1.351(13) . ?
C18 C40 1.412(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(14) . ?
C8 H8 0.9300 . ?
C8 C30 1.391(14) . ?
C20 H20 0.9300 . ?
C20 C34 1.384(13) . ?
C4 H4 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C45 1.377(15) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C33 1.397(15) . ?
C32 C35 1.387(14) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.367(15) . ?
C34 H34 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C43 1.393(14) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C45 1.404(15) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C35 H35 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C48 1.360(13) . ?
C42 H42 0.9300 . ?
C42 C50 1.376(13) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48 0.9300 . ?
C48 C50 1.383(14) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 K1 C9 22.9(2) . . ?
C15 K1 C9 106.8(2) . . ?
C15 K1 C10 84.2(2) . . ?
C7 K1 C9 56.6(2) . . ?
C7 K1 C10 66.1(2) . . ?
C7 K1 C15 105.5(2) . . ?
C7 K1 C18 123.2(2) . . ?
C7 K1 C11 71.4(2) . . ?
C7 K1 C12 95.4(3) . . ?
C7 K1 C21 90.1(3) . . ?
C7 K1 C41 81.3(2) . . ?
C7 K1 C43 24.8(2) . . ?
C18 K1 C9 151.4(2) . . ?
C18 K1 C10 128.6(2) . . ?
C18 K1 C15 44.6(2) . . ?
C11 K1 C9 23.3(2) . . ?
C11 K1 C10 41.3(2) . . ?
C11 K1 C15 123.2(2) . . ?
C11 K1 C18 160.7(2) . . ?
C12 K1 C9 42.2(2) . . ?
C12 K1 C10 49.8(3) . . ?
C12 K1 C15 114.7(3) . . ?
C12 K1 C18 138.2(2) . . ?
C12 K1 C11 24.2(2) . . ?
C12 K1 C21 44.3(3) . . ?
C12 K1 C41 123.5(3) . . ?
C12 K1 C43 119.0(3) . . ?
C40 K1 C9 128.2(2) . . ?
C40 K1 C10 105.4(2) . . ?
C40 K1 C15 25.7(2) . . ?
C40 K1 C7 127.4(2) . . ?
C40 K1 C18 24.9(2) . . ?
C40 K1 C11 137.0(3) . . ?
C40 K1 C12 118.6(3) . . ?
C40 K1 C21 88.9(3) . . ?
C40 K1 C41 47.0(2) . . ?
C40 K1 C43 114.2(2) . . ?
C40 K1 C45 94.7(3) . . ?
C21 K1 C9 41.9(2) . . ?
C21 K1 C10 24.2(2) . . ?
C21 K1 C15 74.0(2) . . ?
C21 K1 C18 113.8(3) . . ?
C21 K1 C11 49.7(3) . . ?
C21 K1 C41 79.1(3) . . ?
C41 K1 C9 98.1(2) . . ?
C41 K1 C10 79.0(2) . . ?
C41 K1 C15 24.8(2) . . ?
C41 K1 C18 56.5(2) . . ?
C41 K1 C11 120.1(3) . . ?
C43 K1 C9 81.4(2) . . ?
C43 K1 C10 89.0(3) . . ?
C43 K1 C15 99.9(2) . . ?
C43 K1 C18 102.0(2) . . ?
C43 K1 C11 94.7(3) . . ?
C43 K1 C21 112.1(3) . . ?
C43 K1 C41 75.6(3) . . ?
C45 K1 C9 49.9(2) . . ?
C45 K1 C10 43.7(2) . . ?
C45 K1 C15 89.4(3) . . ?
C45 K1 C7 106.2(3) . . ?
C45 K1 C18 117.3(2) . . ?
C45 K1 C11 43.5(3) . . ?
C45 K1 C12 25.5(3) . . ?
C45 K1 C21 25.9(3) . . ?
C45 K1 C41 101.5(3) . . ?
C45 K1 C43 130.8(3) . . ?
C4 Si1 Si3 96.8(3) . . ?
C4 Si1 C28 111.4(4) . . ?
C27 Si1 Si3 111.2(3) . . ?
C27 Si1 C4 115.1(4) . . ?
C27 Si1 C28 107.2(5) . . ?
C28 Si1 Si3 115.2(3) . . ?
C13 Si12 K1 68.5(3) . . ?
C13 Si12 C44 108.8(4) . . ?
C17 Si12 K1 79.7(3) . . ?
C17 Si12 C13 95.0(4) . . ?
C17 Si12 C39 118.9(4) . . ?
C17 Si12 C44 116.0(4) . . ?
C39 Si12 K1 159.5(4) . . ?
C39 Si12 C13 114.9(4) . . ?
C39 Si12 C44 103.2(5) . . ?
C44 Si12 K1 58.1(3) . . ?
C3 Si2 C4 94.4(4) . . ?
C3 Si2 C25 118.3(4) . . ?
C3 Si2 C26 116.6(4) . . ?
C25 Si2 C4 113.0(4) . . ?
C25 Si2 C26 103.8(5) . . ?
C26 Si2 C4 110.9(4) . . ?
C13 Si13 Si16 99.0(3) . . ?
C38 Si13 Si16 112.8(3) . . ?
C38 Si13 C13 110.8(4) . . ?
C38 Si13 C37 108.8(5) . . ?
C37 Si13 Si16 112.6(3) . . ?
C37 Si13 C13 112.7(4) . . ?
Si1 Si3 Si8 114.30(14) . . ?
Si1 Si3 Si10 105.77(14) . . ?
Si8 Si3 Si10 114.33(14) . . ?
C6 Si3 Si1 105.5(3) . . ?
C6 Si3 Si8 108.6(3) . . ?
C6 Si3 Si10 107.9(3) . . ?
C3 Si4 Si5 117.7(3) . . ?
C3 Si4 C23 108.2(4) . . ?
C3 Si4 C22 113.0(4) . . ?
C23 Si4 Si5 103.2(4) . . ?
C23 Si4 C22 104.1(5) . . ?
C22 Si4 Si5 109.3(3) . . ?
Si6 Si5 Si4 115.37(14) . . ?
Si6 Si5 Si7 104.90(14) . . ?
Si7 Si5 Si4 112.37(14) . . ?
Si9 Si5 Si4 112.77(14) . . ?
Si9 Si5 Si6 106.93(15) . . ?
Si9 Si5 Si7 103.51(14) . . ?
Si17 Si14 Si15 111.55(13) . . ?
Si17 Si14 Si18 108.12(14) . . ?
Si17 Si14 Si20 106.04(14) . . ?
Si18 Si14 Si15 109.34(14) . . ?
Si20 Si14 Si15 115.85(14) . . ?
Si20 Si14 Si18 105.53(14) . . ?
C17 Si15 Si14 119.9(3) . . ?
C17 Si15 C46 109.4(4) . . ?
C17 Si15 C60 115.0(4) . . ?
C46 Si15 Si14 104.8(4) . . ?
C46 Si15 C60 102.7(6) . . ?
C60 Si15 Si14 103.2(4) . . ?
Si13 Si16 Si19 109.98(14) . . ?
Si13 Si16 Si22 113.21(15) . . ?
Si22 Si16 Si19 108.21(15) . . ?
C14 Si16 Si13 103.8(3) . . ?
C14 Si16 Si19 115.0(3) . . ?
C14 Si16 Si22 106.7(3) . . ?
C31 Si17 Si14 107.1(3) . . ?
C53 Si17 Si14 112.4(4) . . ?
C53 Si17 C31 107.7(5) . . ?
C57 Si17 Si14 112.7(4) . . ?
C57 Si17 C31 109.6(5) . . ?
C57 Si17 C53 107.1(5) . . ?
C54 Si6 Si5 109.9(4) . . ?
C54 Si6 C69 103.9(6) . . ?
C68 Si6 Si5 113.9(4) . . ?
C68 Si6 C54 110.2(6) . . ?
C68 Si6 C69 105.5(6) . . ?
C69 Si6 Si5 112.8(4) . . ?
C55 Si18 Si14 113.6(4) . . ?
C55 Si18 C62 107.1(6) . . ?
C55 Si18 C65 104.4(6) . . ?
C62 Si18 Si14 110.6(4) . . ?
C62 Si18 C65 108.4(6) . . ?
C65 Si18 Si14 112.4(4) . . ?
C16 Si19 Si16 108.6(4) . . ?
C36 Si19 Si16 111.4(4) . . ?
C36 Si19 C16 107.6(5) . . ?
C58 Si19 Si16 113.8(4) . . ?
C58 Si19 C16 105.4(6) . . ?
C58 Si19 C36 109.6(6) . . ?
C24 Si7 Si5 115.3(4) . . ?
C24 Si7 C64 108.2(6) . . ?
C63 Si7 Si5 112.9(4) . . ?
C63 Si7 C24 104.0(6) . . ?
C63 Si7 C64 107.6(6) . . ?
C64 Si7 Si5 108.6(4) . . ?
C29 Si8 Si3 112.0(4) . . ?
C29 Si8 C66 108.1(6) . . ?
C59 Si8 Si3 108.5(4) . . ?
C59 Si8 C29 109.1(6) . . ?
C59 Si8 C66 110.0(7) . . ?
C66 Si8 Si3 109.2(4) . . ?
C51 Si20 Si14 112.5(4) . . ?
C51 Si20 C72 105.2(6) . . ?
C61 Si20 Si14 111.5(4) . . ?
C61 Si20 C51 107.0(6) . . ?
C61 Si20 C72 108.9(6) . . ?
C72 Si20 Si14 111.4(4) . . ?
C49 Si9 Si5 113.4(4) . . ?
C49 Si9 C52 109.0(5) . . ?
C49 Si9 C56 106.0(5) . . ?
C52 Si9 Si5 108.7(4) . . ?
C56 Si9 Si5 112.3(4) . . ?
C56 Si9 C52 107.2(5) . . ?
C8 K2 C15 152.8(2) 2_655 . ?
C8 K2 C33 94.1(3) 2_655 . ?
C8 K2 C43 42.3(3) 2_655 2_655 ?
C8 K2 C50 106.4(3) 2_655 . ?
C20 K2 C15 65.1(2) . . ?
C20 K2 C8 135.1(3) . 2_655 ?
C20 K2 C33 43.0(2) . . ?
C20 K2 C43 109.9(3) . 2_655 ?
C20 K2 C50 114.6(3) . . ?
C33 K2 C15 97.8(2) . . ?
C33 K2 C43 69.2(3) . 2_655 ?
C34 K2 C15 90.8(2) . . ?
C34 K2 C8 109.1(3) . 2_655 ?
C34 K2 C20 26.2(3) . . ?
C34 K2 C33 23.9(3) . . ?
C34 K2 C41 97.0(3) . . ?
C34 K2 C43 92.4(3) . 2_655 ?
C34 K2 C48 121.0(3) . . ?
C34 K2 C50 139.3(3) . . ?
C30 K2 C15 128.7(2) 2_655 . ?
C30 K2 C8 26.3(3) 2_655 2_655 ?
C30 K2 C20 133.2(3) 2_655 . ?
C30 K2 C33 91.2(3) 2_655 . ?
C30 K2 C34 113.0(3) 2_655 . ?
C30 K2 C41 105.4(3) 2_655 . ?
C30 K2 C43 23.6(3) 2_655 2_655 ?
C30 K2 C48 86.3(3) 2_655 . ?
C30 K2 C50 91.0(3) 2_655 . ?
C41 K2 C15 23.9(2) . . ?
C41 K2 C8 131.1(3) . 2_655 ?
C41 K2 C20 75.5(3) . . ?
C41 K2 C33 94.2(3) . . ?
C41 K2 C43 97.8(3) . 2_655 ?
C41 K2 C50 43.3(2) . . ?
C43 K2 C15 121.3(2) 2_655 . ?
C48 K2 C15 43.7(2) . . ?
C48 K2 C8 109.2(3) . 2_655 ?
C48 K2 C20 101.3(3) . . ?
C48 K2 C33 112.2(3) . . ?
C48 K2 C41 25.8(2) . . ?
C48 K2 C43 87.1(3) . 2_655 ?
C48 K2 C50 24.4(3) . . ?
C50 K2 C15 49.5(2) . . ?
C50 K2 C33 136.1(3) . . ?
C50 K2 C43 100.7(2) . 2_655 ?
C47 Si10 Si3 108.6(4) . . ?
C47 Si10 C67 108.6(5) . . ?
C47 Si10 C70 106.7(6) . . ?
C67 Si10 Si3 111.8(4) . . ?
C70 Si10 Si3 113.9(4) . . ?
C70 Si10 C67 107.0(7) . . ?
C71 Si22 Si16 110.8(4) . . ?
C73 Si22 Si16 107.6(5) . . ?
C73 Si22 C71 110.1(8) . . ?
C74 Si22 Si16 113.4(6) . . ?
C74 Si22 C71 107.7(9) . . ?
C74 Si22 C73 107.0(11) . . ?
C15 C14 Si16 124.5(6) . . ?
C42 C14 Si16 116.4(7) . . ?
C42 C14 C15 118.4(8) . . ?
C1 C5 C6 123.7(7) . . ?
C7 C5 C6 114.1(8) . . ?
C7 C5 C1 122.1(8) . . ?
C10 C9 K1 73.5(5) . . ?
C10 C9 C2 123.7(8) . . ?
C10 C9 C11 117.6(8) . . ?
C2 C9 K1 128.7(5) . . ?
C11 C9 K1 71.4(5) . . ?
C11 C9 C2 118.5(8) . . ?
C20 C19 C18 121.4(8) . . ?
C20 C19 C35 116.9(9) . . ?
C35 C19 C18 121.5(8) . . ?
C5 C6 Si3 121.1(6) . . ?
C8 C6 Si3 117.6(7) . . ?
C8 C6 C5 120.9(8) . . ?
K1 C10 H10 117.8 . . ?
C9 C10 K1 83.5(5) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C21 121.2(9) . . ?
C21 C10 K1 69.8(6) . . ?
C21 C10 H10 119.4 . . ?
C5 C1 C2 124.8(8) . . ?
C5 C1 C4 122.3(7) . . ?
C2 C1 C4 112.8(7) . . ?
Si12 C13 K1 81.2(3) . . ?
Si13 C13 K1 162.6(4) . . ?
Si13 C13 Si12 115.3(4) . . ?
C40 C13 K1 60.9(4) . . ?
C40 C13 Si12 102.1(5) . . ?
C40 C13 Si13 107.8(6) . . ?
K1 C15 K2 126.0(3) . . ?
C14 C15 K1 133.6(5) . . ?
C14 C15 K2 91.0(5) . . ?
C14 C15 C40 123.8(8) . . ?
C40 C15 K1 66.0(4) . . ?
C40 C15 K2 118.8(5) . . ?
C41 C15 K1 70.8(5) . . ?
C41 C15 K2 61.6(5) . . ?
C41 C15 C14 115.4(8) . . ?
C41 C15 C40 120.6(8) . . ?
Si12 C17 H17 93.0 . . ?
Si15 C17 Si12 125.6(5) . . ?
Si15 C17 H17 93.0 . . ?
C18 C17 Si12 104.5(6) . . ?
C18 C17 Si15 129.1(6) . . ?
C18 C17 H17 93.0 . . ?
C1 C2 C9 119.2(7) . . ?
C3 C2 C9 119.7(8) . . ?
C3 C2 C1 120.0(8) . . ?
K1 C7 H7 77.5 . . ?
C5 C7 K1 113.6(6) . . ?
C5 C7 H7 118.0 . . ?
C43 C7 K1 78.7(5) . . ?
C43 C7 C5 123.9(9) . . ?
C43 C7 H7 118.0 . . ?
Si4 C3 Si2 125.4(5) . . ?
C2 C3 Si2 105.4(6) . . ?
C2 C3 Si4 128.9(7) . . ?
C19 C18 K1 114.1(5) . . ?
C17 C18 K1 99.1(5) . . ?
C17 C18 C19 119.0(8) . . ?
C40 C18 K1 66.2(4) . . ?
C40 C18 C19 119.6(8) . . ?
C40 C18 C17 120.3(7) . . ?
K1 C11 H11 115.0 . . ?
C9 C11 K1 85.3(6) . . ?
C9 C11 H11 118.9 . . ?
C12 C11 K1 70.9(6) . . ?
C12 C11 C9 122.1(10) . . ?
C12 C11 H11 118.9 . . ?
K2 C8 H8 97.3 2_655 . ?
C6 C8 K2 101.0(6) . 2_655 ?
C6 C8 H8 119.1 . . ?
C6 C8 C30 121.8(9) . . ?
C30 C8 K2 71.7(5) . 2_655 ?
C30 C8 H8 119.1 . . ?
K2 C20 H20 98.2 . . ?
C19 C20 K2 98.4(6) . . ?
C19 C20 H20 118.7 . . ?
C34 C20 K2 73.6(5) . . ?
C34 C20 C19 122.5(9) . . ?
C34 C20 H20 118.7 . . ?
Si1 C4 Si2 117.3(4) . . ?
Si1 C4 H4 109.6 . . ?
Si2 C4 H4 109.6 . . ?
C1 C4 Si1 107.7(6) . . ?
C1 C4 Si2 102.6(6) . . ?
C1 C4 H4 109.6 . . ?
Si19 C16 H16A 109.5 . . ?
Si19 C16 H16B 109.5 . . ?
Si19 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
K1 C12 H12 111.1 . . ?
C11 C12 K1 84.8(6) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C45 120.3(10) . . ?
C45 C12 K1 74.5(6) . . ?
C45 C12 H12 119.9 . . ?
C13 C40 K1 92.9(5) . . ?
C15 C40 K1 88.3(5) . . ?
C15 C40 C13 121.5(7) . . ?
C18 C40 K1 88.8(5) . . ?
C18 C40 C13 113.6(7) . . ?
C18 C40 C15 124.8(7) . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C32 H32 119.9 . . ?
C35 C32 H32 119.9 . . ?
C35 C32 C33 120.1(9) . . ?
Si13 C38 H38A 109.5 . . ?
Si13 C38 H38B 109.5 . . ?
Si13 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si12 C39 H39A 109.5 . . ?
Si12 C39 H39B 109.5 . . ?
Si12 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
K2 C33 H33 109.1 . . ?
C32 C33 K2 97.3(6) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 K2 62.7(6) . . ?
C34 C33 C32 119.2(9) . . ?
C34 C33 H33 120.4 . . ?
K2 C34 H34 96.4 . . ?
C20 C34 K2 80.2(6) . . ?
C20 C34 H34 120.1 . . ?
C33 C34 K2 93.4(6) . . ?
C33 C34 C20 119.8(9) . . ?
C33 C34 H34 120.1 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
K2 C30 H30 90.6 2_655 . ?
C8 C30 K2 82.0(6) . 2_655 ?
C8 C30 H30 120.9 . . ?
C8 C30 C43 118.3(9) . . ?
C43 C30 K2 97.3(6) . 2_655 ?
C43 C30 H30 120.9 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si17 C31 H31A 109.5 . . ?
Si17 C31 H31B 109.5 . . ?
Si17 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
K1 C21 H21 110.8 . . ?
C10 C21 K1 86.0(6) . . ?
C10 C21 H21 119.9 . . ?
C10 C21 C45 120.2(10) . . ?
C45 C21 K1 73.5(6) . . ?
C45 C21 H21 119.9 . . ?
Si8 C29 H29A 109.5 . . ?
Si8 C29 H29B 109.5 . . ?
Si8 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si19 C36 H36A 109.5 . . ?
Si19 C36 H36B 109.5 . . ?
Si19 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si13 C37 H37A 109.5 . . ?
Si13 C37 H37B 109.5 . . ?
Si13 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C19 C35 H35 119.4 . . ?
C32 C35 C19 121.3(9) . . ?
C32 C35 H35 119.4 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si7 C24 H24A 109.5 . . ?
Si7 C24 H24B 109.5 . . ?
Si7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
K1 C41 H41 57.2 . . ?
K2 C41 K1 153.6(3) . . ?
K2 C41 H41 101.4 . . ?
C15 C41 K1 84.4(5) . . ?
C15 C41 K2 94.5(5) . . ?
C15 C41 H41 117.9 . . ?
C48 C41 K1 127.2(7) . . ?
C48 C41 K2 74.7(6) . . ?
C48 C41 C15 124.2(9) . . ?
C48 C41 H41 117.9 . . ?
C14 C42 H42 118.2 . . ?
C50 C42 C14 123.6(9) . . ?
C50 C42 H42 118.2 . . ?
K1 C43 K2 169.4(4) . 2_655 ?
K1 C43 H43 80.4 . . ?
K2 C43 H43 109.6 2_655 . ?
C7 C43 K1 76.5(6) . . ?
C7 C43 K2 100.6(6) . 2_655 ?
C7 C43 C30 120.9(9) . . ?
C7 C43 H43 119.5 . . ?
C30 C43 K1 113.4(6) . . ?
C30 C43 K2 59.1(5) . 2_655 ?
C30 C43 H43 119.5 . . ?
Si12 C44 H44A 109.5 . . ?
Si12 C44 H44B 109.5 . . ?
Si12 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
K1 C45 H45 109.1 . . ?
C12 C45 K1 80.1(6) . . ?
C12 C45 C21 118.4(9) . . ?
C12 C45 H45 120.8 . . ?
C21 C45 K1 80.6(6) . . ?
C21 C45 H45 120.8 . . ?
Si15 C46 H46A 109.5 . . ?
Si15 C46 H46B 109.5 . . ?
Si15 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si10 C47 H47A 109.5 . . ?
Si10 C47 H47B 109.5 . . ?
Si10 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
K2 C48 H48 99.0 . . ?
C41 C48 K2 79.4(6) . . ?
C41 C48 H48 119.6 . . ?
C41 C48 C50 120.8(9) . . ?
C50 C48 K2 91.7(6) . . ?
C50 C48 H48 119.6 . . ?
Si9 C49 H49A 109.5 . . ?
Si9 C49 H49B 109.5 . . ?
Si9 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
K2 C50 H50 112.2 . . ?
C42 C50 K2 92.7(6) . . ?
C42 C50 C48 117.5(8) . . ?
C42 C50 H50 121.2 . . ?
C48 C50 K2 64.0(5) . . ?
C48 C50 H50 121.2 . . ?
Si20 C51 H51A 109.5 . . ?
Si20 C51 H51B 109.5 . . ?
Si20 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si9 C52 H52A 109.5 . . ?
Si9 C52 H52B 109.5 . . ?
Si9 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si17 C53 H53A 109.5 . . ?
Si17 C53 H53B 109.5 . . ?
Si17 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si6 C54 H54A 109.5 . . ?
Si6 C54 H54B 109.5 . . ?
Si6 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si18 C55 H55A 109.5 . . ?
Si18 C55 H55B 109.5 . . ?
Si18 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si9 C56 H56A 109.5 . . ?
Si9 C56 H56B 109.5 . . ?
Si9 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si17 C57 H57A 109.5 . . ?
Si17 C57 H57B 109.5 . . ?
Si17 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si19 C58 H58A 109.5 . . ?
Si19 C58 H58B 109.5 . . ?
Si19 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si8 C59 H59A 109.5 . . ?
Si8 C59 H59B 109.5 . . ?
Si8 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si15 C60 H60A 109.5 . . ?
Si15 C60 H60B 109.5 . . ?
Si15 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si20 C61 H61A 109.5 . . ?
Si20 C61 H61B 109.5 . . ?
Si20 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si18 C62 H62A 109.5 . . ?
Si18 C62 H62B 109.5 . . ?
Si18 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si7 C63 H63A 109.5 . . ?
Si7 C63 H63B 109.5 . . ?
Si7 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si7 C64 H64A 109.5 . . ?
Si7 C64 H64B 109.5 . . ?
Si7 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si18 C65 H65A 109.5 . . ?
Si18 C65 H65B 109.5 . . ?
Si18 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si8 C66 H66A 109.5 . . ?
Si8 C66 H66B 109.5 . . ?
Si8 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si10 C67 H67A 109.5 . . ?
Si10 C67 H67B 109.5 . . ?
Si10 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si6 C68 H68A 109.5 . . ?
Si6 C68 H68B 109.5 . . ?
Si6 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si6 C69 H69A 109.5 . . ?
Si6 C69 H69B 109.5 . . ?
Si6 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si10 C70 H70A 109.5 . . ?
Si10 C70 H70B 109.5 . . ?
Si10 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si22 C71 H71A 109.5 . . ?
Si22 C71 H71B 109.5 . . ?
Si22 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si20 C72 H72A 109.5 . . ?
Si20 C72 H72B 109.5 . . ?
Si20 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si22 C73 H73A 109.5 . . ?
Si22 C73 H73B 109.5 . . ?
Si22 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si22 C74 H74A 109.5 . . ?
Si22 C74 H74B 109.5 . . ?
Si22 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 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 Si12 C13 Si13 174.1(5) . . . . ?
K1 Si12 C13 C40 57.5(4) . . . . ?
K1 Si12 C17 Si15 139.4(5) . . . . ?
K1 Si12 C17 C18 -50.2(5) . . . . ?
K1 C9 C10 C21 61.7(9) . . . . ?
K1 C9 C2 C1 -23.7(11) . . . . ?
K1 C9 C2 C3 168.2(6) . . . . ?
K1 C9 C11 C12 -64.0(9) . . . . ?
K1 C10 C21 C45 68.3(9) . . . . ?
K1 C13 C40 C15 -89.8(7) . . . . ?
K1 C13 C40 C18 90.0(7) . . . . ?
K1 C15 C40 C13 92.4(7) . . . . ?
K1 C15 C40 C18 -87.4(8) . . . . ?
K1 C15 C41 K2 153.5(3) . . . . ?
K1 C15 C41 C48 -131.9(10) . . . . ?
K1 C7 C43 K2 -169.6(3) . . . 2_655 ?
K1 C7 C43 C30 -109.4(9) . . . . ?
K1 C18 C40 C13 -92.7(6) . . . . ?
K1 C18 C40 C15 87.1(8) . . . . ?
K1 C11 C12 C45 -68.6(9) . . . . ?
K1 C12 C45 C21 -73.6(9) . . . . ?
K1 C21 C45 C12 73.3(9) . . . . ?
K1 C41 C48 K2 163.4(6) . . . . ?
K1 C41 C48 C50 -111.0(10) . . . . ?
Si12 C13 C40 K1 -72.6(4) . . . . ?
Si12 C13 C40 C15 -162.4(6) . . . . ?
Si12 C13 C40 C18 17.4(8) . . . . ?
Si12 C17 C18 K1 58.3(5) . . . . ?
Si12 C17 C18 C19 -177.5(6) . . . . ?
Si12 C17 C18 C40 -9.4(9) . . . . ?
Si13 C13 C40 K1 165.5(4) . . . . ?
Si13 C13 C40 C15 75.7(8) . . . . ?
Si13 C13 C40 C18 -104.5(7) . . . . ?
Si3 Si1 C4 Si2 174.1(4) . . . . ?
Si3 Si1 C4 C1 59.1(6) . . . . ?
Si3 C6 C8 K2 -111.2(5) . . . 2_655 ?
Si3 C6 C8 C30 173.6(7) . . . . ?
Si5 Si4 C3 Si2 97.5(5) . . . . ?
Si5 Si4 C3 C2 -89.1(8) . . . . ?
Si14 Si15 C17 Si12 -78.8(6) . . . . ?
Si14 Si15 C17 C18 113.2(7) . . . . ?
Si15 C17 C18 K1 -131.8(6) . . . . ?
Si15 C17 C18 C19 -7.6(12) . . . . ?
Si15 C17 C18 C40 160.5(7) . . . . ?
Si16 Si13 C13 K1 -10.6(14) . . . . ?
Si16 Si13 C13 Si12 -170.8(4) . . . . ?
Si16 Si13 C13 C40 -57.5(5) . . . . ?
Si16 C14 C15 K1 -100.0(8) . . . . ?
Si16 C14 C15 K2 114.1(6) . . . . ?
Si16 C14 C15 C40 -12.2(12) . . . . ?
Si16 C14 C15 C41 172.9(6) . . . . ?
Si16 C14 C42 C50 -173.2(8) . . . . ?
K2 C15 C40 K1 119.2(4) . . . . ?
K2 C15 C40 C13 -148.4(6) . . . . ?
K2 C15 C40 C18 31.9(10) . . . . ?
K2 C15 C41 K1 -153.5(3) . . . . ?
K2 C15 C41 C48 74.6(9) . . . . ?
K2 C8 C30 C43 -94.0(8) 2_655 . . . ?
K2 C20 C34 C33 88.3(9) . . . . ?
K2 C33 C34 C20 -80.6(9) . . . . ?
K2 C30 C43 K1 -171.6(3) 2_655 . . . ?
K2 C30 C43 C7 -83.7(9) 2_655 . . . ?
K2 C41 C48 C50 85.6(9) . . . . ?
K2 C48 C50 C42 78.8(9) . . . . ?
C14 C15 C40 K1 -127.6(7) . . . . ?
C14 C15 C40 C13 -35.2(12) . . . . ?
C14 C15 C40 C18 145.0(9) . . . . ?
C14 C15 C41 K1 130.0(7) . . . . ?
C14 C15 C41 K2 -76.5(7) . . . . ?
C14 C15 C41 C48 -1.9(13) . . . . ?
C14 C42 C50 K2 62.6(10) . . . . ?
C14 C42 C50 C48 0.7(15) . . . . ?
C5 C6 C8 K2 75.9(8) . . . 2_655 ?
C5 C6 C8 C30 0.7(14) . . . . ?
C5 C1 C2 C9 27.3(13) . . . . ?
C5 C1 C2 C3 -164.7(8) . . . . ?
C5 C1 C4 Si1 -80.0(9) . . . . ?
C5 C1 C4 Si2 155.6(7) . . . . ?
C5 C7 C43 K1 110.9(9) . . . . ?
C5 C7 C43 K2 -58.7(10) . . . 2_655 ?
C5 C7 C43 C30 1.5(15) . . . . ?
C9 C10 C21 K1 -68.7(9) . . . . ?
C9 C10 C21 C45 -0.4(16) . . . . ?
C9 C2 C3 Si2 172.9(6) . . . . ?
C9 C2 C3 Si4 -1.5(12) . . . . ?
C9 C11 C12 K1 71.4(9) . . . . ?
C9 C11 C12 C45 2.7(16) . . . . ?
C19 C18 C40 K1 -105.2(7) . . . . ?
C19 C18 C40 C13 162.1(7) . . . . ?
C19 C18 C40 C15 -18.1(12) . . . . ?
C19 C20 C34 K2 -89.5(9) . . . . ?
C19 C20 C34 C33 -1.2(15) . . . . ?
C6 C5 C1 C2 -148.3(8) . . . . ?
C6 C5 C1 C4 36.1(13) . . . . ?
C6 C5 C7 K1 89.2(7) . . . . ?
C6 C5 C7 C43 -2.9(13) . . . . ?
C6 C8 C30 K2 91.8(9) . . . 2_655 ?
C6 C8 C30 C43 -2.2(14) . . . . ?
C10 C9 C2 C1 -119.3(10) . . . . ?
C10 C9 C2 C3 72.6(12) . . . . ?
C10 C9 C11 K1 59.0(8) . . . . ?
C10 C9 C11 C12 -4.9(15) . . . . ?
C10 C21 C45 K1 -75.1(9) . . . . ?
C10 C21 C45 C12 -1.9(15) . . . . ?
C1 C5 C6 Si3 13.0(11) . . . . ?
C1 C5 C6 C8 -174.3(9) . . . . ?
C1 C5 C7 K1 -94.7(8) . . . . ?
C1 C5 C7 C43 173.2(9) . . . . ?
C1 C2 C3 Si2 5.0(10) . . . . ?
C1 C2 C3 Si4 -169.4(7) . . . . ?
C13 Si12 C17 Si15 -153.5(5) . . . . ?
C13 Si12 C17 C18 16.9(6) . . . . ?
C15 C14 C42 C50 -2.0(14) . . . . ?
C15 C41 C48 K2 -85.0(9) . . . . ?
C15 C41 C48 C50 0.6(15) . . . . ?
C17 Si12 C13 K1 -76.8(3) . . . . ?
C17 Si12 C13 Si13 97.3(5) . . . . ?
C17 Si12 C13 C40 -19.3(6) . . . . ?
C17 C18 C40 K1 86.8(7) . . . . ?
C17 C18 C40 C13 -5.9(11) . . . . ?
C17 C18 C40 C15 173.9(8) . . . . ?
C2 C9 C10 K1 125.9(8) . . . . ?
C2 C9 C10 C21 -172.4(9) . . . . ?
C2 C9 C11 K1 -124.6(7) . . . . ?
C2 C9 C11 C12 171.4(9) . . . . ?
C2 C1 C4 Si1 103.8(7) . . . . ?
C2 C1 C4 Si2 -20.5(8) . . . . ?
C7 C5 C6 Si3 -170.9(6) . . . . ?
C7 C5 C6 C8 1.7(12) . . . . ?
C7 C5 C1 C2 36.0(13) . . . . ?
C7 C5 C1 C4 -139.7(9) . . . . ?
C3 Si2 C4 Si1 -97.8(5) . . . . ?
C3 Si2 C4 C1 20.0(6) . . . . ?
C18 C19 C20 K2 107.9(8) . . . . ?
C18 C19 C20 C34 -176.3(9) . . . . ?
C18 C19 C35 C32 178.1(9) . . . . ?
C11 C9 C10 K1 -57.9(8) . . . . ?
C11 C9 C10 C21 3.7(14) . . . . ?
C11 C9 C2 C1 64.5(11) . . . . ?
C11 C9 C2 C3 -103.5(10) . . . . ?
C11 C12 C45 K1 74.3(9) . . . . ?
C11 C12 C45 C21 0.7(15) . . . . ?
C8 C30 C43 K1 -86.8(9) . . . . ?
C8 C30 C43 K2 84.9(8) . . . 2_655 ?
C8 C30 C43 C7 1.1(14) . . . . ?
C20 C19 C18 K1 -150.0(7) . . . . ?
C20 C19 C18 C17 93.5(10) . . . . ?
C20 C19 C18 C40 -74.7(11) . . . . ?
C20 C19 C35 C32 3.4(14) . . . . ?
C4 Si2 C3 Si4 159.7(5) . . . . ?
C4 Si2 C3 C2 -14.9(6) . . . . ?
C4 C1 C2 C9 -156.7(7) . . . . ?
C4 C1 C2 C3 11.3(11) . . . . ?
C40 C15 C41 K1 -45.0(7) . . . . ?
C40 C15 C41 K2 108.5(7) . . . . ?
C40 C15 C41 C48 -177.0(9) . . . . ?
C25 Si2 C3 Si4 40.7(7) . . . . ?
C25 Si2 C3 C2 -134.0(6) . . . . ?
C25 Si2 C4 Si1 25.5(7) . . . . ?
C25 Si2 C4 C1 143.3(6) . . . . ?
C27 Si1 C4 Si2 -68.7(6) . . . . ?
C27 Si1 C4 C1 176.4(6) . . . . ?
C32 C33 C34 K2 82.8(9) . . . . ?
C32 C33 C34 C20 2.2(15) . . . . ?
C38 Si13 C13 K1 108.1(13) . . . . ?
C38 Si13 C13 Si12 -52.2(6) . . . . ?
C38 Si13 C13 C40 61.2(7) . . . . ?
C39 Si12 C13 K1 158.0(4) . . . . ?
C39 Si12 C13 Si13 -27.9(7) . . . . ?
C39 Si12 C13 C40 -144.5(6) . . . . ?
C39 Si12 C17 Si15 -31.3(8) . . . . ?
C39 Si12 C17 C18 139.0(6) . . . . ?
C33 C32 C35 C19 -2.5(15) . . . . ?
C23 Si4 C3 Si2 -18.8(7) . . . . ?
C23 Si4 C3 C2 154.5(8) . . . . ?
C26 Si2 C3 Si4 -84.3(6) . . . . ?
C26 Si2 C3 C2 101.1(7) . . . . ?
C26 Si2 C4 Si1 141.5(5) . . . . ?
C26 Si2 C4 C1 -100.7(6) . . . . ?
C28 Si1 C4 Si2 53.6(6) . . . . ?
C28 Si1 C4 C1 -61.3(7) . . . . ?
C37 Si13 C13 K1 -129.8(13) . . . . ?
C37 Si13 C13 Si12 70.0(6) . . . . ?
C37 Si13 C13 C40 -176.7(6) . . . . ?
C35 C19 C18 K1 35.5(10) . . . . ?
C35 C19 C18 C17 -81.0(11) . . . . ?
C35 C19 C18 C40 110.8(10) . . . . ?
C35 C19 C20 K2 -77.4(8) . . . . ?
C35 C19 C20 C34 -1.5(14) . . . . ?
C35 C32 C33 K2 62.3(10) . . . . ?
C35 C32 C33 C34 -0.4(15) . . . . ?
C22 Si4 C3 Si2 -133.6(6) . . . . ?
C22 Si4 C3 C2 39.7(9) . . . . ?
C41 C15 C40 K1 47.0(8) . . . . ?
C41 C15 C40 C13 139.4(8) . . . . ?
C41 C15 C40 C18 -40.3(12) . . . . ?
C41 C48 C50 K2 -78.7(9) . . . . ?
C41 C48 C50 C42 0.1(15) . . . . ?
C42 C14 C15 K1 89.6(10) . . . . ?
C42 C14 C15 K2 -56.3(8) . . . . ?
C42 C14 C15 C40 177.4(8) . . . . ?
C42 C14 C15 C41 2.5(12) . . . . ?
C44 Si12 C13 K1 42.8(4) . . . . ?
C44 Si12 C13 Si13 -143.0(5) . . . . ?
C44 Si12 C13 C40 100.4(6) . . . . ?
C44 Si12 C17 Si15 92.8(6) . . . . ?
C44 Si12 C17 C18 -96.9(6) . . . . ?
C46 Si15 C17 Si12 42.2(7) . . . . ?
C46 Si15 C17 C18 -125.7(8) . . . . ?
C60 Si15 C17 Si12 157.2(6) . . . . ?
C60 Si15 C17 C18 -10.7(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT213_sad1_K4a_1303j      
;
PROBLEM: Atom C40 has ADP max/min Ratio ..... 4.7 oblate
RESPONSE: Low quality structure
;
_vrf_PLAT220_sad1_K4a_1303j      
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 9.8 Ratio
RESPONSE: Low quality structure
;
_vrf_PLAT340_sad1_K4a_1303j      
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01391 Ang.
RESPONSE: Low quality structure
;
_vrf_PLAT601_sad1_K4a_1303j      
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of . 118 Ang**3
RESPONSE: Residual Solvent 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_sad1_K[4b]_1292j
_database_code_depnum_ccdc_archive 'CCDC 2075660'
loop_
_audit_author_name
_audit_author_address
'Judith Baumgartner'
;TU Graz
Austria
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;

_audit_creation_date             2021-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C46 H92 K N O Si10'
_chemical_formula_sum            'C46 H92 K N O Si10'
_chemical_formula_weight         995.20
_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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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                   17.893(4)
_cell_length_b                   13.437(3)
_cell_length_c                   25.350(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.669(4)
_cell_angle_gamma                90
_cell_volume                     6092(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.9632
_exptl_absorpt_correction_T_min  0.657813
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0600 before and 0.0427 after correction.
The Ratio of minimum to maximum transmission is 0.6578.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47608
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.374
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11289
_reflns_number_total             12439
_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 v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         12439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0846
_refine_ls_restrained_S_all      1.017
_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)+(0.0297P)²+34.1848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1708
_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), C21(H21), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_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
Si1 Si 0.24923(6) 0.12633(8) 0.05858(4) 0.0152(2) Uani 1 1 d . . . . .
Si2 Si 0.19524(6) 0.35087(8) 0.03283(4) 0.0166(2) Uani 1 1 d . . . . .
Si3 Si 0.24226(6) 0.47565(8) -0.02613(4) 0.0173(2) Uani 1 1 d . . . . .
Si4 Si 0.30992(7) 0.60908(9) 0.01168(5) 0.0229(3) Uani 1 1 d . . . . .
Si5 Si 0.14204(7) 0.55415(9) -0.07237(5) 0.0231(3) Uani 1 1 d . . . . .
Si6 Si 0.31955(7) 0.40197(9) -0.08819(5) 0.0239(3) Uani 1 1 d . . . . .
Si7 Si 0.42071(6) 0.06816(8) 0.09340(4) 0.0169(2) Uani 1 1 d . . . . .
Si8 Si 0.47268(6) 0.04874(8) 0.17817(4) 0.0161(2) Uani 1 1 d . . . . .
Si9 Si 0.59826(6) 0.09692(10) 0.18517(5) 0.0244(3) Uani 1 1 d . . . . .
Si10 Si 0.45435(7) -0.11533(8) 0.20656(5) 0.0208(2) Uani 1 1 d . . . . .
K1 K 0.43871(7) 0.35966(8) 0.24360(4) 0.0374(3) Uani 1 1 d . . . . .
N1 N 0.16107(18) 0.0769(2) 0.07188(13) 0.0181(7) Uani 1 1 d . . . . .
O1 O 0.5504(2) 0.4317(3) 0.29928(16) 0.0546(11) Uani 1 1 d . . . . .
C1 C 0.2782(4) 0.5101(4) 0.20224(18) 0.0438(15) Uani 1 1 d . . . . .
H1 H 0.245105 0.541727 0.225601 0.053 Uiso 1 1 calc R U . . .
C2 C 0.3473(4) 0.5523(4) 0.1923(2) 0.0511(17) Uani 1 1 d . . . . .
H2 H 0.361795 0.612507 0.209366 0.061 Uiso 1 1 calc R U . . .
C3 C 0.3945(3) 0.5079(4) 0.1580(2) 0.0407(14) Uani 1 1 d . . . . .
H3 H 0.440814 0.538338 0.150328 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3745(3) 0.4178(3) 0.13438(19) 0.0283(10) Uani 1 1 d . . . . .
H4 H 0.407877 0.387201 0.110823 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3067(2) 0.3717(3) 0.14456(15) 0.0191(8) Uani 1 1 d . . . . .
C6 C 0.2579(3) 0.4212(3) 0.17778(16) 0.0289(10) Uani 1 1 d . . . . .
H6 H 0.209966 0.393477 0.183704 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4296(2) 0.1301(3) 0.27579(16) 0.0212(9) Uani 1 1 d . . . . .
H7 H 0.472975 0.095389 0.288123 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3880(2) 0.1813(3) 0.31230(16) 0.0240(9) Uani 1 1 d . . . . .
H8 H 0.403128 0.183316 0.348518 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3231(2) 0.2297(3) 0.29421(16) 0.0236(9) Uani 1 1 d . . . . .
H9 H 0.292711 0.263764 0.318454 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3030(2) 0.2283(3) 0.24103(16) 0.0205(8) Uani 1 1 d . . . . .
H10 H 0.257752 0.260070 0.230005 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3468(2) 0.1818(3) 0.20210(14) 0.0140(7) Uani 1 1 d . . . . .
C12 C 0.4112(2) 0.1268(3) 0.22166(15) 0.0160(8) Uani 1 1 d . . . . .
C13 C 0.3217(2) 0.0934(3) 0.11185(15) 0.0157(8) Uani 1 1 d . . . . .
H13 H 0.302951 0.035980 0.132805 0.019 Uiso 1 1 calc R U . . .
C14 C 0.3227(2) 0.1871(3) 0.14664(15) 0.0156(8) Uani 1 1 d . . . . .
C15 C 0.2912(2) 0.2711(3) 0.12073(15) 0.0152(8) Uani 1 1 d . . . . .
C16 C 0.2535(2) 0.2618(3) 0.07075(15) 0.0163(8) Uani 1 1 d . . . . .
C17 C 0.6438(3) 0.5447(5) 0.3286(2) 0.0544(16) Uani 1 1 d . . . . .
H17A H 0.686058 0.582040 0.313922 0.065 Uiso 1 1 calc R U . . .
H17B H 0.624115 0.581859 0.358983 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5833(3) 0.5253(5) 0.2871(2) 0.0547(16) Uani 1 1 d . . . . .
H18A H 0.545126 0.578575 0.287601 0.066 Uiso 1 1 calc R U . . .
H18B H 0.604903 0.523277 0.251641 0.066 Uiso 1 1 calc R U . . .
C19 C 0.5936(4) 0.3855(6) 0.3413(3) 0.067(2) Uani 1 1 d . . . . .
H19A H 0.602147 0.314309 0.333535 0.080 Uiso 1 1 calc R U . . .
H19B H 0.567480 0.390930 0.375070 0.080 Uiso 1 1 calc R U . . .
C20 C 0.6664(4) 0.4414(6) 0.3440(3) 0.0651(19) Uani 1 1 d . . . . .
H20A H 0.688892 0.439865 0.380164 0.078 Uiso 1 1 calc R U . . .
H20B H 0.702425 0.413552 0.319098 0.078 Uiso 1 1 calc R U . . .
C21 C 0.1212(2) 0.1217(3) 0.11565(16) 0.0229(9) Uani 1 1 d . . . . .
H21 H 0.145291 0.187698 0.122853 0.027 Uiso 1 1 calc R U . . .
C22 C 0.0386(2) 0.1428(4) 0.10158(18) 0.0282(10) Uani 1 1 d . . . . .
H22A H 0.035050 0.181966 0.069000 0.042 Uiso 1 1 calc R U . . .
H22B H 0.016221 0.180140 0.130321 0.042 Uiso 1 1 calc R U . . .
H22C H 0.011933 0.079684 0.096455 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1075(3) -0.0270(4) -0.0025(2) 0.0379(12) Uani 1 1 d . . . . .
H23A H 0.072914 0.028113 -0.010069 0.057 Uiso 1 1 calc R U . . .
H23B H 0.082026 -0.090368 -0.009513 0.057 Uiso 1 1 calc R U . . .
H23C H 0.150905 -0.021305 -0.024938 0.057 Uiso 1 1 calc R U . . .
C24 C 0.1334(2) -0.0228(3) 0.05558(18) 0.0259(9) Uani 1 1 d . . . . .
H24 H 0.087929 -0.035656 0.076606 0.031 Uiso 1 1 calc R U . . .
C25 C 0.2771(2) 0.0843(3) -0.00847(16) 0.0236(9) Uani 1 1 d . . . . .
H25A H 0.276309 0.011418 -0.009998 0.035 Uiso 1 1 calc R U . . .
H25B H 0.327645 0.108223 -0.015315 0.035 Uiso 1 1 calc R U . . .
H25C H 0.241959 0.111225 -0.035186 0.035 Uiso 1 1 calc R U . . .
C26 C 0.1273(2) 0.4215(3) 0.07474(17) 0.0249(9) Uani 1 1 d . . . . .
H26A H 0.101411 0.374730 0.097612 0.037 Uiso 1 1 calc R U . . .
H26B H 0.090590 0.455832 0.051793 0.037 Uiso 1 1 calc R U . . .
H26C H 0.154653 0.470361 0.096504 0.037 Uiso 1 1 calc R U . . .
C27 C 0.1347(2) 0.2750(3) -0.01488(17) 0.0260(10) Uani 1 1 d . . . . .
H27A H 0.162923 0.259908 -0.046452 0.039 Uiso 1 1 calc R U . . .
H27B H 0.089827 0.313167 -0.024962 0.039 Uiso 1 1 calc R U . . .
H27C H 0.120023 0.212774 0.002113 0.039 Uiso 1 1 calc R U . . .
C28 C 0.0692(3) 0.4669(4) -0.10048(18) 0.0312(10) Uani 1 1 d . . . . .
H28A H 0.039972 0.439339 -0.071805 0.047 Uiso 1 1 calc R U . . .
H28B H 0.093607 0.412623 -0.119208 0.047 Uiso 1 1 calc R U . . .
H28C H 0.035872 0.503177 -0.125106 0.047 Uiso 1 1 calc R U . . .
C29 C 0.0928(3) 0.6453(4) -0.0290(2) 0.0359(11) Uani 1 1 d . . . . .
H29A H 0.051537 0.676558 -0.049143 0.054 Uiso 1 1 calc R U . . .
H29B H 0.128208 0.696611 -0.016807 0.054 Uiso 1 1 calc R U . . .
H29C H 0.073092 0.610241 0.001484 0.054 Uiso 1 1 calc R U . . .
C30 C 0.1771(3) 0.6261(4) -0.13078(18) 0.0336(11) Uani 1 1 d . . . . .
H30A H 0.199768 0.580032 -0.155661 0.050 Uiso 1 1 calc R U . . .
H30B H 0.214600 0.674782 -0.118565 0.050 Uiso 1 1 calc R U . . .
H30C H 0.135226 0.660910 -0.148394 0.050 Uiso 1 1 calc R U . . .
C31 C 0.2667(2) 0.6436(3) 0.07537(16) 0.0248(9) Uani 1 1 d . . . . .
H31A H 0.267487 0.585901 0.099032 0.037 Uiso 1 1 calc R U . . .
H31B H 0.214872 0.664709 0.068584 0.037 Uiso 1 1 calc R U . . .
H31C H 0.295037 0.698283 0.091903 0.037 Uiso 1 1 calc R U . . .
C32 C 0.3102(3) 0.7240(3) -0.03113(18) 0.0349(12) Uani 1 1 d . . . . .
H32A H 0.258772 0.747494 -0.037051 0.052 Uiso 1 1 calc R U . . .
H32B H 0.332060 0.708004 -0.065098 0.052 Uiso 1 1 calc R U . . .
H32C H 0.339869 0.776207 -0.013478 0.052 Uiso 1 1 calc R U . . .
C33 C 0.4115(3) 0.5775(4) 0.0235(2) 0.0374(12) Uani 1 1 d . . . . .
H33A H 0.434975 0.628261 0.046286 0.056 Uiso 1 1 calc R U . . .
H33B H 0.436656 0.575550 -0.010277 0.056 Uiso 1 1 calc R U . . .
H33C H 0.415659 0.512378 0.040718 0.056 Uiso 1 1 calc R U . . .
C34 C 0.3884(3) 0.3233(4) -0.05061(19) 0.0342(11) Uani 1 1 d . . . . .
H34A H 0.361872 0.280509 -0.026030 0.051 Uiso 1 1 calc R U . . .
H34B H 0.423496 0.366108 -0.030799 0.051 Uiso 1 1 calc R U . . .
H34C H 0.415878 0.281849 -0.075248 0.051 Uiso 1 1 calc R U . . .
C35 C 0.2670(3) 0.3205(4) -0.1368(2) 0.0409(13) Uani 1 1 d . . . . .
H35A H 0.301759 0.293631 -0.162394 0.061 Uiso 1 1 calc R U . . .
H35B H 0.228357 0.359822 -0.155397 0.061 Uiso 1 1 calc R U . . .
H35C H 0.243527 0.265529 -0.118033 0.061 Uiso 1 1 calc R U . . .
C36 C 0.3729(3) 0.4947(4) -0.1281(2) 0.0441(14) Uani 1 1 d . . . . .
H36A H 0.403662 0.536393 -0.104403 0.066 Uiso 1 1 calc R U . . .
H36B H 0.337602 0.536644 -0.148339 0.066 Uiso 1 1 calc R U . . .
H36C H 0.405123 0.459183 -0.152429 0.066 Uiso 1 1 calc R U . . .
C37 C 0.4633(2) 0.1768(3) 0.05857(17) 0.0255(9) Uani 1 1 d . . . . .
H37A H 0.451255 0.172387 0.020680 0.038 Uiso 1 1 calc R U . . .
H37B H 0.517696 0.175662 0.064293 0.038 Uiso 1 1 calc R U . . .
H37C H 0.443168 0.238921 0.072562 0.038 Uiso 1 1 calc R U . . .
C38 C 0.4328(3) -0.0484(3) 0.05315(17) 0.0254(9) Uani 1 1 d . . . . .
H38A H 0.406124 -0.103518 0.069555 0.038 Uiso 1 1 calc R U . . .
H38B H 0.486057 -0.064698 0.051668 0.038 Uiso 1 1 calc R U . . .
H38C H 0.412418 -0.037576 0.017302 0.038 Uiso 1 1 calc R U . . .
C39 C 0.3543(3) -0.1488(3) 0.19161(18) 0.0288(10) Uani 1 1 d . . . . .
H39A H 0.344958 -0.148372 0.153326 0.043 Uiso 1 1 calc R U . . .
H39B H 0.321549 -0.100117 0.208147 0.043 Uiso 1 1 calc R U . . .
H39C H 0.344048 -0.215247 0.205542 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1878(3) -0.1066(3) 0.0690(2) 0.0404(13) Uani 1 1 d . . . . .
H40A H 0.233354 -0.097929 0.048989 0.061 Uiso 1 1 calc R U . . .
H40B H 0.164640 -0.170602 0.059870 0.061 Uiso 1 1 calc R U . . .
H40C H 0.200448 -0.105127 0.106894 0.061 Uiso 1 1 calc R U . . .
C41 C 0.5157(3) -0.2056(4) 0.1715(2) 0.0408(13) Uani 1 1 d . . . . .
H41A H 0.506545 -0.273123 0.184425 0.061 Uiso 1 1 calc R U . . .
H41B H 0.568289 -0.188081 0.178228 0.061 Uiso 1 1 calc R U . . .
H41C H 0.504345 -0.202807 0.133451 0.061 Uiso 1 1 calc R U . . .
C42 C 0.4714(3) -0.1319(4) 0.27943(18) 0.0352(11) Uani 1 1 d . . . . .
H42A H 0.438680 -0.086950 0.298617 0.053 Uiso 1 1 calc R U . . .
H42B H 0.523738 -0.116391 0.288520 0.053 Uiso 1 1 calc R U . . .
H42C H 0.460725 -0.200866 0.289194 0.053 Uiso 1 1 calc R U . . .
C43 C 0.1280(3) 0.0620(5) 0.16703(18) 0.0435(14) Uani 1 1 d . . . . .
H43A H 0.104164 -0.003084 0.161984 0.065 Uiso 1 1 calc R U . . .
H43B H 0.103153 0.098194 0.195175 0.065 Uiso 1 1 calc R U . . .
H43C H 0.180900 0.052829 0.176820 0.065 Uiso 1 1 calc R U . . .
C44 C 0.6454(3) 0.0534(4) 0.12452(18) 0.0350(11) Uani 1 1 d . . . . .
H44A H 0.697145 0.077546 0.125091 0.052 Uiso 1 1 calc R U . . .
H44B H 0.618653 0.079397 0.093189 0.052 Uiso 1 1 calc R U . . .
H44C H 0.645266 -0.019487 0.123495 0.052 Uiso 1 1 calc R U . . .
C45 C 0.6486(3) 0.0416(5) 0.24396(19) 0.0448(14) Uani 1 1 d . . . . .
H45A H 0.650352 -0.030965 0.240213 0.067 Uiso 1 1 calc R U . . .
H45B H 0.622244 0.058875 0.276028 0.067 Uiso 1 1 calc R U . . .
H45C H 0.699715 0.067892 0.246399 0.067 Uiso 1 1 calc R U . . .
C46 C 0.6056(3) 0.2361(4) 0.1899(2) 0.0475(14) Uani 1 1 d . . . . .
H46A H 0.657758 0.256230 0.185726 0.071 Uiso 1 1 calc R U . . .
H46B H 0.588668 0.258031 0.224408 0.071 Uiso 1 1 calc R U . . .
H46C H 0.574275 0.266626 0.161971 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.753(3) . ?
Si1 C13 1.897(4) . ?
Si1 C16 1.848(4) . ?
Si1 C25 1.873(4) . ?
Si2 Si3 2.4138(15) . ?
Si2 C16 1.840(4) . ?
Si2 C26 1.893(4) . ?
Si2 C27 1.897(4) . ?
Si3 Si4 2.3518(16) . ?
Si3 Si5 2.3622(16) . ?
Si3 Si6 2.3440(16) . ?
Si4 C31 1.869(4) . ?
Si4 C32 1.888(5) . ?
Si4 C33 1.881(5) . ?
Si5 C28 1.879(5) . ?
Si5 C29 1.882(5) . ?
Si5 C30 1.891(5) . ?
Si6 C34 1.864(5) . ?
Si6 C35 1.880(5) . ?
Si6 C36 1.882(5) . ?
Si7 Si8 2.3312(15) . ?
Si7 C13 1.877(4) . ?
Si7 C37 1.879(4) . ?
Si7 C38 1.885(4) . ?
Si8 Si9 2.3401(16) . ?
Si8 Si10 2.3450(16) . ?
Si8 C12 1.896(4) . ?
Si9 C44 1.869(5) . ?
Si9 C45 1.873(5) . ?
Si9 C46 1.878(6) . ?
Si10 C39 1.874(5) . ?
Si10 C41 1.878(5) . ?
Si10 C42 1.877(5) . ?
K1 O1 2.600(4) . ?
K1 C2 3.309(5) . ?
K1 C3 3.033(5) . ?
K1 C4 3.067(5) . ?
K1 C5 3.400(4) . ?
K1 C7 3.196(4) . ?
K1 C8 3.114(4) . ?
K1 C9 3.021(5) . ?
K1 C10 3.001(4) . ?
K1 C11 3.070(4) . ?
K1 C12 3.214(4) . ?
N1 C21 1.466(5) . ?
N1 C24 1.483(5) . ?
O1 C18 1.425(8) . ?
O1 C19 1.437(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(9) . ?
C1 C6 1.389(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(6) . ?
C5 C6 1.400(6) . ?
C5 C15 1.503(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.388(6) . ?
C7 C12 1.403(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.423(5) . ?
C11 C12 1.444(5) . ?
C11 C14 1.461(5) . ?
C13 H13 1.0000 . ?
C13 C14 1.536(5) . ?
C14 C15 1.415(5) . ?
C15 C16 1.423(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.510(8) . ?
C17 C20 1.494(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.503(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 1.0000 . ?
C21 C22 1.536(6) . ?
C21 C43 1.532(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.531(6) . ?
C24 H24 1.0000 . ?
C24 C40 1.520(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C13 112.01(17) . . ?
N1 Si1 C16 112.00(17) . . ?
N1 Si1 C25 108.98(18) . . ?
C16 Si1 C13 94.97(17) . . ?
C16 Si1 C25 115.97(19) . . ?
C25 Si1 C13 112.42(18) . . ?
C16 Si2 Si3 124.94(13) . . ?
C16 Si2 C26 113.35(18) . . ?
C16 Si2 C27 106.75(19) . . ?
C26 Si2 Si3 103.93(14) . . ?
C26 Si2 C27 105.2(2) . . ?
C27 Si2 Si3 100.45(14) . . ?
Si4 Si3 Si2 117.50(6) . . ?
Si4 Si3 Si5 103.66(6) . . ?
Si5 Si3 Si2 110.13(6) . . ?
Si6 Si3 Si2 110.20(6) . . ?
Si6 Si3 Si4 106.79(6) . . ?
Si6 Si3 Si5 108.04(6) . . ?
C31 Si4 Si3 108.67(15) . . ?
C31 Si4 C32 107.6(2) . . ?
C31 Si4 C33 109.9(2) . . ?
C32 Si4 Si3 113.53(16) . . ?
C33 Si4 Si3 112.12(17) . . ?
C33 Si4 C32 104.9(2) . . ?
C28 Si5 Si3 114.72(15) . . ?
C28 Si5 C29 107.2(2) . . ?
C28 Si5 C30 105.4(2) . . ?
C29 Si5 Si3 111.24(16) . . ?
C29 Si5 C30 107.2(2) . . ?
C30 Si5 Si3 110.63(17) . . ?
C34 Si6 Si3 106.88(16) . . ?
C34 Si6 C35 108.4(2) . . ?
C34 Si6 C36 108.2(2) . . ?
C35 Si6 Si3 113.11(17) . . ?
C35 Si6 C36 106.5(3) . . ?
C36 Si6 Si3 113.56(18) . . ?
C13 Si7 Si8 98.32(12) . . ?
C13 Si7 C37 112.06(19) . . ?
C13 Si7 C38 114.14(19) . . ?
C37 Si7 Si8 111.34(15) . . ?
C37 Si7 C38 109.7(2) . . ?
C38 Si7 Si8 110.92(14) . . ?
Si7 Si8 Si9 113.28(6) . . ?
Si7 Si8 Si10 109.42(6) . . ?
Si9 Si8 Si10 112.30(6) . . ?
C12 Si8 Si7 104.55(13) . . ?
C12 Si8 Si9 112.03(13) . . ?
C12 Si8 Si10 104.64(13) . . ?
C44 Si9 Si8 107.87(16) . . ?
C44 Si9 C45 108.2(2) . . ?
C44 Si9 C46 109.3(3) . . ?
C45 Si9 Si8 112.92(17) . . ?
C45 Si9 C46 108.3(3) . . ?
C46 Si9 Si8 110.22(19) . . ?
C39 Si10 Si8 107.74(15) . . ?
C39 Si10 C41 108.5(2) . . ?
C39 Si10 C42 107.3(2) . . ?
C41 Si10 Si8 111.91(18) . . ?
C42 Si10 Si8 113.15(16) . . ?
C42 Si10 C41 108.0(2) . . ?
O1 K1 C2 106.61(14) . . ?
O1 K1 C3 108.94(14) . . ?
O1 K1 C4 131.05(14) . . ?
O1 K1 C5 152.83(13) . . ?
O1 K1 C7 105.34(13) . . ?
O1 K1 C8 102.41(13) . . ?
O1 K1 C9 120.63(14) . . ?
O1 K1 C10 147.09(14) . . ?
O1 K1 C11 150.63(13) . . ?
O1 K1 C12 124.60(12) . . ?
C2 K1 C5 49.28(11) . . ?
C3 K1 C2 24.38(15) . . ?
C3 K1 C4 26.36(12) . . ?
C3 K1 C5 43.90(11) . . ?
C3 K1 C7 143.33(12) . . ?
C3 K1 C8 146.23(14) . . ?
C3 K1 C11 98.05(12) . . ?
C3 K1 C12 118.68(12) . . ?
C4 K1 C2 43.77(12) . . ?
C4 K1 C5 24.19(11) . . ?
C4 K1 C7 117.12(11) . . ?
C4 K1 C8 126.41(12) . . ?
C4 K1 C11 72.93(11) . . ?
C4 K1 C12 92.32(11) . . ?
C7 K1 C2 145.83(14) . . ?
C7 K1 C5 101.24(10) . . ?
C7 K1 C12 25.28(10) . . ?
C8 K1 C2 132.34(16) . . ?
C8 K1 C5 104.01(11) . . ?
C8 K1 C7 25.37(11) . . ?
C8 K1 C12 45.70(10) . . ?
C9 K1 C2 106.41(16) . . ?
C9 K1 C3 121.04(14) . . ?
C9 K1 C4 106.73(12) . . ?
C9 K1 C5 82.63(11) . . ?
C9 K1 C7 45.03(11) . . ?
C9 K1 C8 26.25(11) . . ?
C9 K1 C11 47.86(11) . . ?
C9 K1 C12 53.66(11) . . ?
C10 K1 C2 93.50(15) . . ?
C10 K1 C3 100.16(13) . . ?
C10 K1 C4 81.31(12) . . ?
C10 K1 C5 57.84(11) . . ?
C10 K1 C7 52.47(11) . . ?
C10 K1 C8 46.41(11) . . ?
C10 K1 C9 26.60(11) . . ?
C10 K1 C11 27.08(10) . . ?
C10 K1 C12 45.88(10) . . ?
C11 K1 C2 102.75(13) . . ?
C11 K1 C5 55.27(10) . . ?
C11 K1 C7 45.99(10) . . ?
C11 K1 C8 55.27(11) . . ?
C11 K1 C12 26.44(9) . . ?
C12 K1 C2 128.48(12) . . ?
C12 K1 C5 79.56(10) . . ?
C21 N1 Si1 116.8(3) . . ?
C21 N1 C24 114.6(3) . . ?
C24 N1 Si1 125.7(3) . . ?
C18 O1 K1 121.8(3) . . ?
C18 O1 C19 108.9(4) . . ?
C19 O1 K1 129.0(4) . . ?
C2 C1 H1 120.2 . . ?
C6 C1 H1 120.2 . . ?
C6 C1 C2 119.5(5) . . ?
K1 C2 H2 111.2 . . ?
C1 C2 K1 92.3(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 K1 66.4(3) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
K1 C3 H3 102.6 . . ?
C2 C3 K1 89.2(3) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(5) . . ?
C4 C3 K1 78.2(3) . . ?
C4 C3 H3 120.1 . . ?
K1 C4 H4 103.4 . . ?
C3 C4 K1 75.4(3) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(5) . . ?
C5 C4 K1 91.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 K1 64.4(2) . . ?
C4 C5 C6 117.6(4) . . ?
C4 C5 C15 118.5(4) . . ?
C6 C5 K1 90.6(3) . . ?
C6 C5 C15 123.9(4) . . ?
C15 C5 K1 111.7(2) . . ?
C1 C6 C5 121.1(5) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
K1 C7 H7 120.7 . . ?
C8 C7 K1 74.0(2) . . ?
C8 C7 H7 118.2 . . ?
C8 C7 C12 123.5(4) . . ?
C12 C7 K1 78.1(2) . . ?
C12 C7 H7 118.2 . . ?
K1 C8 H8 116.0 . . ?
C7 C8 K1 80.7(3) . . ?
C7 C8 H8 121.0 . . ?
C7 C8 C9 118.0(4) . . ?
C9 C8 K1 73.2(2) . . ?
C9 C8 H8 121.0 . . ?
K1 C9 H9 114.1 . . ?
C8 C9 K1 80.6(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 K1 75.9(2) . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
K1 C10 H10 115.1 . . ?
C9 C10 K1 77.5(3) . . ?
C9 C10 H10 118.4 . . ?
C9 C10 C11 123.2(4) . . ?
C11 C10 K1 79.2(2) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 K1 73.7(2) . . ?
C10 C11 C12 115.9(3) . . ?
C10 C11 C14 119.5(3) . . ?
C12 C11 K1 82.3(2) . . ?
C12 C11 C14 124.5(3) . . ?
C14 C11 K1 115.6(2) . . ?
Si8 C12 K1 123.39(17) . . ?
C7 C12 Si8 117.5(3) . . ?
C7 C12 K1 76.7(2) . . ?
C7 C12 C11 118.8(3) . . ?
C11 C12 Si8 123.6(3) . . ?
C11 C12 K1 71.2(2) . . ?
Si1 C13 H13 109.0 . . ?
Si7 C13 Si1 119.7(2) . . ?
Si7 C13 H13 109.0 . . ?
C14 C13 Si1 102.4(2) . . ?
C14 C13 Si7 107.2(3) . . ?
C14 C13 H13 109.0 . . ?
C11 C14 C13 120.7(3) . . ?
C15 C14 C11 126.0(3) . . ?
C15 C14 C13 112.9(3) . . ?
C14 C15 C5 117.7(3) . . ?
C14 C15 C16 121.0(3) . . ?
C16 C15 C5 120.9(3) . . ?
Si2 C16 Si1 122.2(2) . . ?
C15 C16 Si1 104.6(3) . . ?
C15 C16 Si2 130.9(3) . . ?
H17A C17 H17B 109.3 . . ?
C18 C17 H17A 111.4 . . ?
C18 C17 H17B 111.4 . . ?
C20 C17 H17A 111.4 . . ?
C20 C17 H17B 111.4 . . ?
C20 C17 C18 101.8(5) . . ?
O1 C18 C17 107.1(5) . . ?
O1 C18 H18A 110.3 . . ?
O1 C18 H18B 110.3 . . ?
C17 C18 H18A 110.3 . . ?
C17 C18 H18B 110.3 . . ?
H18A C18 H18B 108.6 . . ?
O1 C19 H19A 110.7 . . ?
O1 C19 H19B 110.7 . . ?
O1 C19 C20 105.4(6) . . ?
H19A C19 H19B 108.8 . . ?
C20 C19 H19A 110.7 . . ?
C20 C19 H19B 110.7 . . ?
C17 C20 C19 103.0(5) . . ?
C17 C20 H20A 111.2 . . ?
C17 C20 H20B 111.2 . . ?
C19 C20 H20A 111.2 . . ?
C19 C20 H20B 111.2 . . ?
H20A C20 H20B 109.1 . . ?
N1 C21 H21 106.6 . . ?
N1 C21 C22 112.7(3) . . ?
N1 C21 C43 113.6(4) . . ?
C22 C21 H21 106.6 . . ?
C43 C21 H21 106.6 . . ?
C43 C21 C22 110.2(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
N1 C24 C23 113.0(4) . . ?
N1 C24 H24 106.1 . . ?
N1 C24 C40 113.5(4) . . ?
C23 C24 H24 106.1 . . ?
C40 C24 C23 111.2(4) . . ?
C40 C24 H24 106.1 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si5 C28 H28A 109.5 . . ?
Si5 C28 H28B 109.5 . . ?
Si5 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 . . ?
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 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C36 H36A 109.5 . . ?
Si6 C36 H36B 109.5 . . ?
Si6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si7 C37 H37A 109.5 . . ?
Si7 C37 H37B 109.5 . . ?
Si7 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si7 C38 H38A 109.5 . . ?
Si7 C38 H38B 109.5 . . ?
Si7 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si10 C39 H39A 109.5 . . ?
Si10 C39 H39B 109.5 . . ?
Si10 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C24 C40 H40A 109.5 . . ?
C24 C40 H40B 109.5 . . ?
C24 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si10 C41 H41A 109.5 . . ?
Si10 C41 H41B 109.5 . . ?
Si10 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si10 C42 H42A 109.5 . . ?
Si10 C42 H42B 109.5 . . ?
Si10 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C21 C43 H43A 109.5 . . ?
C21 C43 H43B 109.5 . . ?
C21 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si9 C44 H44A 109.5 . . ?
Si9 C44 H44B 109.5 . . ?
Si9 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si9 C45 H45A 109.5 . . ?
Si9 C45 H45B 109.5 . . ?
Si9 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si9 C46 H46A 109.5 . . ?
Si9 C46 H46B 109.5 . . ?
Si9 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
Si1 N1 C21 C22 134.4(3) . . . . ?
Si1 N1 C21 C43 -99.3(4) . . . . ?
Si1 N1 C24 C23 -78.4(4) . . . . ?
Si1 N1 C24 C40 49.5(5) . . . . ?
Si1 C13 C14 C11 155.5(3) . . . . ?
Si1 C13 C14 C15 -18.2(4) . . . . ?
Si3 Si2 C16 Si1 -114.6(2) . . . . ?
Si3 Si2 C16 C15 85.5(4) . . . . ?
Si7 Si8 C12 K1 -87.68(17) . . . . ?
Si7 Si8 C12 C7 -179.5(3) . . . . ?
Si7 Si8 C12 C11 0.9(3) . . . . ?
Si7 C13 C14 C11 -77.7(4) . . . . ?
Si7 C13 C14 C15 108.5(3) . . . . ?
Si8 Si7 C13 Si1 175.38(19) . . . . ?
Si8 Si7 C13 C14 59.6(2) . . . . ?
Si9 Si8 C12 K1 35.4(2) . . . . ?
Si9 Si8 C12 C7 -56.4(3) . . . . ?
Si9 Si8 C12 C11 124.0(3) . . . . ?
Si10 Si8 C12 K1 157.31(13) . . . . ?
Si10 Si8 C12 C7 65.5(3) . . . . ?
Si10 Si8 C12 C11 -114.1(3) . . . . ?
K1 O1 C18 C17 177.7(4) . . . . ?
K1 O1 C19 C20 158.2(4) . . . . ?
K1 C2 C3 C4 75.9(4) . . . . ?
K1 C3 C4 C5 82.6(4) . . . . ?
K1 C4 C5 C6 76.3(3) . . . . ?
K1 C4 C5 C15 -101.9(3) . . . . ?
K1 C5 C6 C1 57.4(4) . . . . ?
K1 C5 C15 C14 9.5(4) . . . . ?
K1 C5 C15 C16 -163.4(3) . . . . ?
K1 C7 C8 C9 65.2(4) . . . . ?
K1 C7 C12 Si8 120.9(2) . . . . ?
K1 C7 C12 C11 -59.4(3) . . . . ?
K1 C8 C9 C10 67.5(4) . . . . ?
K1 C9 C10 C11 68.0(4) . . . . ?
K1 C10 C11 C12 72.8(3) . . . . ?
K1 C10 C11 C14 -110.6(3) . . . . ?
K1 C11 C12 Si8 -118.2(3) . . . . ?
K1 C11 C12 C7 62.3(3) . . . . ?
K1 C11 C14 C13 142.0(3) . . . . ?
K1 C11 C14 C15 -45.1(5) . . . . ?
N1 Si1 C13 Si7 144.4(2) . . . . ?
N1 Si1 C13 C14 -97.3(3) . . . . ?
N1 Si1 C16 Si2 -63.3(3) . . . . ?
N1 Si1 C16 C15 101.1(3) . . . . ?
O1 C19 C20 C17 32.9(7) . . . . ?
C1 C2 C3 K1 -78.2(5) . . . . ?
C1 C2 C3 C4 -2.4(7) . . . . ?
C2 C1 C6 C5 2.1(7) . . . . ?
C2 C3 C4 K1 -82.1(4) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C3 C4 C5 K1 -73.8(4) . . . . ?
C3 C4 C5 C6 2.6(6) . . . . ?
C3 C4 C5 C15 -175.7(4) . . . . ?
C4 C5 C6 C1 -3.8(6) . . . . ?
C4 C5 C15 C14 81.3(5) . . . . ?
C4 C5 C15 C16 -91.6(5) . . . . ?
C5 C15 C16 Si1 179.2(3) . . . . ?
C5 C15 C16 Si2 -18.3(6) . . . . ?
C6 C1 C2 K1 -62.8(4) . . . . ?
C6 C1 C2 C3 1.1(7) . . . . ?
C6 C5 C15 C14 -96.9(5) . . . . ?
C6 C5 C15 C16 90.2(5) . . . . ?
C7 C8 C9 K1 -69.3(4) . . . . ?
C7 C8 C9 C10 -1.8(7) . . . . ?
C8 C7 C12 Si8 -177.6(3) . . . . ?
C8 C7 C12 K1 61.4(4) . . . . ?
C8 C7 C12 C11 2.0(6) . . . . ?
C8 C9 C10 K1 -70.0(4) . . . . ?
C8 C9 C10 C11 -2.0(7) . . . . ?
C9 C10 C11 K1 -67.1(4) . . . . ?
C9 C10 C11 C12 5.6(6) . . . . ?
C9 C10 C11 C14 -177.8(4) . . . . ?
C10 C11 C12 Si8 174.1(3) . . . . ?
C10 C11 C12 K1 -67.7(3) . . . . ?
C10 C11 C12 C7 -5.4(5) . . . . ?
C10 C11 C14 C13 -132.9(4) . . . . ?
C10 C11 C14 C15 40.0(6) . . . . ?
C11 C14 C15 C5 22.3(6) . . . . ?
C11 C14 C15 C16 -164.8(4) . . . . ?
C12 C7 C8 K1 -63.3(4) . . . . ?
C12 C7 C8 C9 1.8(7) . . . . ?
C12 C11 C14 C13 43.4(5) . . . . ?
C12 C11 C14 C15 -143.7(4) . . . . ?
C13 Si1 N1 C21 70.7(3) . . . . ?
C13 Si1 N1 C24 -88.8(3) . . . . ?
C13 Si1 C16 Si2 -179.4(2) . . . . ?
C13 Si1 C16 C15 -15.0(3) . . . . ?
C13 C14 C15 C5 -164.3(3) . . . . ?
C13 C14 C15 C16 8.6(5) . . . . ?
C14 C11 C12 Si8 -2.3(5) . . . . ?
C14 C11 C12 K1 115.9(4) . . . . ?
C14 C11 C12 C7 178.2(4) . . . . ?
C14 C15 C16 Si1 6.6(4) . . . . ?
C14 C15 C16 Si2 169.1(3) . . . . ?
C15 C5 C6 C1 174.3(4) . . . . ?
C16 Si1 N1 C21 -34.7(3) . . . . ?
C16 Si1 N1 C24 165.8(3) . . . . ?
C16 Si1 C13 Si7 -99.4(2) . . . . ?
C16 Si1 C13 C14 18.8(3) . . . . ?
C18 O1 C19 C20 -15.6(7) . . . . ?
C18 C17 C20 C19 -36.5(7) . . . . ?
C19 O1 C18 C17 -8.0(7) . . . . ?
C20 C17 C18 O1 28.1(6) . . . . ?
C21 N1 C24 C23 121.7(4) . . . . ?
C21 N1 C24 C40 -110.4(4) . . . . ?
C24 N1 C21 C22 -63.8(5) . . . . ?
C24 N1 C21 C43 62.5(5) . . . . ?
C25 Si1 N1 C21 -164.3(3) . . . . ?
C25 Si1 N1 C24 36.2(4) . . . . ?
C25 Si1 C13 Si7 21.3(3) . . . . ?
C25 Si1 C13 C14 139.6(3) . . . . ?
C25 Si1 C16 Si2 62.6(3) . . . . ?
C25 Si1 C16 C15 -132.9(3) . . . . ?
C26 Si2 C16 Si1 116.9(3) . . . . ?
C26 Si2 C16 C15 -43.0(4) . . . . ?
C27 Si2 C16 Si1 1.5(3) . . . . ?
C27 Si2 C16 C15 -158.3(4) . . . . ?
C37 Si7 C13 Si1 58.2(3) . . . . ?
C37 Si7 C13 C14 -57.5(3) . . . . ?
C38 Si7 C13 Si1 -67.2(3) . . . . ?
C38 Si7 C13 C14 177.1(2) . . . . ?

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

data_sad1_1b_1285j
_database_code_depnum_ccdc_archive 'CCDC 2075659'
loop_
_audit_author_name
_audit_author_address
'Judith Baumgartner'
;TU Graz
Austria
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;

_audit_creation_date             2021-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C45 H93 N Si11'
_chemical_formula_sum            'C45 H93 N Si11'
_chemical_formula_weight         957.19
_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'
N N 0.0061 0.0033 '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                   22.157(4)
_cell_length_b                   20.831(4)
_cell_length_c                   14.438(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.511(3)
_cell_angle_gamma                90
_cell_volume                     6572(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.9760
_exptl_absorpt_correction_T_min  0.759505
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0429 before and 0.0311 after correction.
The Ratio of minimum to maximum transmission is 0.7595.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.967
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51722
_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         26.364
_diffrn_reflns_theta_min         1.732
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12371
_reflns_number_total             13350
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         13350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.260
_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)+(0.0382P)²+10.7251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1463
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11),
 C12(H12)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.20188(4) 0.49074(4) 0.27556(5) 0.01466(17) Uani 1 1 d . . . . .
Si2 Si 0.16291(4) 0.41606(4) 0.46222(5) 0.01617(17) Uani 1 1 d . . . . .
Si3 Si 0.19010(4) 0.44809(4) 0.62156(5) 0.01602(17) Uani 1 1 d . . . . .
Si4 Si 0.17275(4) 0.55830(4) 0.64432(6) 0.0234(2) Uani 1 1 d . . . . .
Si5 Si 0.12198(4) 0.39400(4) 0.70385(6) 0.02090(19) Uani 1 1 d . . . . .
Si6 Si 0.29055(4) 0.42325(4) 0.69234(6) 0.02157(19) Uani 1 1 d . . . . .
Si7 Si 0.31172(4) 0.51926(4) 0.14231(5) 0.01464(17) Uani 1 1 d . . . . .
Si8 Si 0.37209(4) 0.61338(4) 0.18341(6) 0.01598(17) Uani 1 1 d . . . . .
Si9 Si 0.31546(4) 0.70744(4) 0.13209(6) 0.02234(19) Uani 1 1 d . . . . .
Si10 Si 0.45607(4) 0.61119(4) 0.10121(6) 0.02201(19) Uani 1 1 d . . . . .
Si11 Si 0.41207(4) 0.62752(4) 0.34483(6) 0.01724(18) Uani 1 1 d . . . . .
N1 N 0.14086(11) 0.46370(12) 0.19394(17) 0.0195(5) Uani 1 1 d . . . . .
C1 C 0.29888(13) 0.34496(14) 0.41869(19) 0.0160(6) Uani 1 1 d . . . . .
C2 C 0.35883(14) 0.34430(15) 0.4708(2) 0.0192(6) Uani 1 1 d . . . . .
H2 H 0.381216 0.383253 0.481188 0.023 Uiso 1 1 calc R U . . .
C3 C 0.38517(14) 0.28736(15) 0.5067(2) 0.0226(7) Uani 1 1 d . . . . .
H3 H 0.425533 0.287705 0.541390 0.027 Uiso 1 1 calc R U . . .
C4 C 0.35355(16) 0.22997(16) 0.4929(2) 0.0266(7) Uani 1 1 d . . . . .
H4 H 0.372068 0.191115 0.517639 0.032 Uiso 1 1 calc R U . . .
C5 C 0.29416(16) 0.22974(15) 0.4422(2) 0.0263(7) Uani 1 1 d . . . . .
H5 H 0.271729 0.190752 0.433103 0.032 Uiso 1 1 calc R U . . .
C6 C 0.26802(14) 0.28669(15) 0.4053(2) 0.0211(6) Uani 1 1 d . . . . .
H6 H 0.227892 0.285855 0.369827 0.025 Uiso 1 1 calc R U . . .
C7 C 0.47845(15) 0.35104(17) 0.2563(2) 0.0280(7) Uani 1 1 d . . . . .
H7 H 0.516564 0.333968 0.246058 0.034 Uiso 1 1 calc R U . . .
C8 C 0.42506(15) 0.31715(15) 0.2272(2) 0.0234(7) Uani 1 1 d . . . . .
H8 H 0.426587 0.276701 0.197264 0.028 Uiso 1 1 calc R U . . .
C9 C 0.36936(14) 0.34196(14) 0.2415(2) 0.0190(6) Uani 1 1 d . . . . .
H9 H 0.332923 0.318078 0.222169 0.023 Uiso 1 1 calc R U . . .
C10 C 0.36632(14) 0.40166(14) 0.28396(19) 0.0170(6) Uani 1 1 d . . . . .
C11 C 0.42037(14) 0.43472(15) 0.3139(2) 0.0210(6) Uani 1 1 d . . . . .
H11 H 0.419027 0.475040 0.344290 0.025 Uiso 1 1 calc R U . . .
C12 C 0.47644(15) 0.40984(17) 0.3003(2) 0.0278(7) Uani 1 1 d . . . . .
H12 H 0.513109 0.433018 0.321097 0.033 Uiso 1 1 calc R U . . .
C13 C 0.27165(13) 0.40359(14) 0.36919(19) 0.0147(6) Uani 1 1 d . . . . .
C14 C 0.30620(13) 0.43065(13) 0.29468(19) 0.0144(6) Uani 1 1 d . . . . .
C15 C 0.21775(13) 0.43236(14) 0.37787(19) 0.0160(6) Uani 1 1 d . . . . .
C16 C 0.27951(13) 0.47936(14) 0.24039(19) 0.0141(6) Uani 1 1 d . . . . .
C17 C 0.13673(15) 0.39380(16) 0.1766(2) 0.0270(7) Uani 1 1 d . . . . .
H17 H 0.161500 0.373927 0.233575 0.032 Uiso 1 1 calc R U . . .
C18 C 0.35465(15) 0.46085(15) 0.0778(2) 0.0216(6) Uani 1 1 d . . . . .
H18A H 0.328526 0.423746 0.057856 0.032 Uiso 1 1 calc R U . . .
H18B H 0.391638 0.446487 0.119523 0.032 Uiso 1 1 calc R U . . .
H18C H 0.366121 0.481908 0.022596 0.032 Uiso 1 1 calc R U . . .
C19 C 0.35968(15) 0.59488(16) 0.4232(2) 0.0248(7) Uani 1 1 d . . . . .
H19A H 0.380667 0.595449 0.488525 0.037 Uiso 1 1 calc R U . . .
H19B H 0.348283 0.550677 0.404743 0.037 Uiso 1 1 calc R U . . .
H19C H 0.322755 0.621463 0.417320 0.037 Uiso 1 1 calc R U . . .
C20 C 0.18879(15) 0.57597(15) 0.3036(2) 0.0228(7) Uani 1 1 d . . . . .
H20A H 0.190938 0.602583 0.248264 0.034 Uiso 1 1 calc R U . . .
H20B H 0.220231 0.589875 0.355611 0.034 Uiso 1 1 calc R U . . .
H20C H 0.148285 0.580480 0.321717 0.034 Uiso 1 1 calc R U . . .
C21 C 0.09126(14) 0.46364(18) 0.4203(2) 0.0272(7) Uani 1 1 d . . . . .
H21A H 0.072595 0.448670 0.357789 0.041 Uiso 1 1 calc R U . . .
H21B H 0.101613 0.509243 0.417292 0.041 Uiso 1 1 calc R U . . .
H21C H 0.062323 0.457741 0.464145 0.041 Uiso 1 1 calc R U . . .
C22 C 0.04028(15) 0.39624(17) 0.6426(2) 0.0277(7) Uani 1 1 d . . . . .
H22A H 0.013741 0.377668 0.683567 0.041 Uiso 1 1 calc R U . . .
H22B H 0.036341 0.371401 0.584255 0.041 Uiso 1 1 calc R U . . .
H22C H 0.028145 0.440825 0.627996 0.041 Uiso 1 1 calc R U . . .
C23 C 0.50529(15) 0.53837(16) 0.1289(3) 0.0291(7) Uani 1 1 d . . . . .
H23A H 0.480510 0.499668 0.113560 0.044 Uiso 1 1 calc R U . . .
H23B H 0.522598 0.538181 0.195930 0.044 Uiso 1 1 calc R U . . .
H23C H 0.538525 0.539151 0.091790 0.044 Uiso 1 1 calc R U . . .
C24 C 0.16670(17) 0.37050(17) 0.0941(2) 0.0315(8) Uani 1 1 d . . . . .
H24A H 0.140429 0.381544 0.034797 0.047 Uiso 1 1 calc R U . . .
H24B H 0.172146 0.323841 0.098069 0.047 Uiso 1 1 calc R U . . .
H24C H 0.206646 0.391252 0.096815 0.047 Uiso 1 1 calc R U . . .
C25 C 0.08502(15) 0.49620(19) 0.0323(2) 0.0316(8) Uani 1 1 d . . . . .
H25A H 0.123338 0.489633 0.008052 0.047 Uiso 1 1 calc R U . . .
H25B H 0.062921 0.532750 0.000098 0.047 Uiso 1 1 calc R U . . .
H25C H 0.059683 0.457518 0.021189 0.047 Uiso 1 1 calc R U . . .
C26 C 0.09928(14) 0.50981(17) 0.1380(2) 0.0241(7) Uani 1 1 d . . . . .
H26 H 0.121150 0.551974 0.144444 0.029 Uiso 1 1 calc R U . . .
C27 C 0.13779(17) 0.33004(17) 0.4614(2) 0.0307(8) Uani 1 1 d . . . . .
H27A H 0.127791 0.314910 0.396369 0.046 Uiso 1 1 calc R U . . .
H27B H 0.101553 0.326489 0.491841 0.046 Uiso 1 1 calc R U . . .
H27C H 0.170900 0.303772 0.495449 0.046 Uiso 1 1 calc R U . . .
C28 C 0.03951(15) 0.52058(19) 0.1766(2) 0.0322(8) Uani 1 1 d . . . . .
H28A H 0.015510 0.480841 0.170692 0.048 Uiso 1 1 calc R U . . .
H28B H 0.015848 0.554794 0.140760 0.048 Uiso 1 1 calc R U . . .
H28C H 0.049020 0.532989 0.242848 0.048 Uiso 1 1 calc R U . . .
C29 C 0.20385(19) 0.60862(17) 0.5561(3) 0.0378(9) Uani 1 1 d . . . . .
H29A H 0.201970 0.654006 0.573203 0.057 Uiso 1 1 calc R U . . .
H29B H 0.179429 0.601707 0.493811 0.057 Uiso 1 1 calc R U . . .
H29C H 0.246456 0.596542 0.554842 0.057 Uiso 1 1 calc R U . . .
C30 C 0.49042(14) 0.59140(16) 0.3801(2) 0.0270(7) Uani 1 1 d . . . . .
H30A H 0.502323 0.593970 0.448463 0.040 Uiso 1 1 calc R U . . .
H30B H 0.520032 0.615096 0.349812 0.040 Uiso 1 1 calc R U . . .
H30C H 0.489662 0.546349 0.360413 0.040 Uiso 1 1 calc R U . . .
C31 C 0.12405(16) 0.43199(19) 0.8218(2) 0.0320(8) Uani 1 1 d . . . . .
H31A H 0.097031 0.408290 0.857014 0.048 Uiso 1 1 calc R U . . .
H31B H 0.110218 0.476630 0.813823 0.048 Uiso 1 1 calc R U . . .
H31C H 0.165992 0.430931 0.856473 0.048 Uiso 1 1 calc R U . . .
C32 C 0.30527(16) 0.4424(2) 0.8213(2) 0.0341(8) Uani 1 1 d . . . . .
H32A H 0.274796 0.420616 0.852208 0.051 Uiso 1 1 calc R U . . .
H32B H 0.302358 0.488868 0.830065 0.051 Uiso 1 1 calc R U . . .
H32C H 0.346325 0.427658 0.848844 0.051 Uiso 1 1 calc R U . . .
C33 C 0.30632(16) 0.33552(17) 0.6834(2) 0.0293(8) Uani 1 1 d . . . . .
H33A H 0.291799 0.320922 0.619018 0.044 Uiso 1 1 calc R U . . .
H33B H 0.284980 0.311790 0.726858 0.044 Uiso 1 1 calc R U . . .
H33C H 0.350445 0.327862 0.699516 0.044 Uiso 1 1 calc R U . . .
C34 C 0.42284(16) 0.71475(15) 0.3752(2) 0.0276(7) Uani 1 1 d . . . . .
H34A H 0.383292 0.736816 0.361782 0.041 Uiso 1 1 calc R U . . .
H34B H 0.451151 0.733898 0.337520 0.041 Uiso 1 1 calc R U . . .
H34C H 0.439705 0.719134 0.442003 0.041 Uiso 1 1 calc R U . . .
C35 C 0.50781(18) 0.68157(18) 0.1359(3) 0.0401(10) Uani 1 1 d . . . . .
H35A H 0.520658 0.681681 0.204182 0.060 Uiso 1 1 calc R U . . .
H35B H 0.485842 0.721451 0.116509 0.060 Uiso 1 1 calc R U . . .
H35C H 0.543929 0.678314 0.105100 0.060 Uiso 1 1 calc R U . . .
C36 C 0.34380(15) 0.47370(18) 0.6342(3) 0.0313(8) Uani 1 1 d . . . . .
H36A H 0.386047 0.459515 0.654904 0.047 Uiso 1 1 calc R U . . .
H36B H 0.339810 0.518821 0.651363 0.047 Uiso 1 1 calc R U . . .
H36C H 0.333336 0.469068 0.565835 0.047 Uiso 1 1 calc R U . . .
C37 C 0.2113(2) 0.58526(18) 0.7635(2) 0.0372(9) Uani 1 1 d . . . . .
H37A H 0.255838 0.583173 0.766812 0.056 Uiso 1 1 calc R U . . .
H37B H 0.199100 0.557160 0.811612 0.056 Uiso 1 1 calc R U . . .
H37C H 0.199260 0.629519 0.774414 0.056 Uiso 1 1 calc R U . . .
C38 C 0.08919(19) 0.5771(2) 0.6345(3) 0.0427(10) Uani 1 1 d . . . . .
H38A H 0.083763 0.623502 0.640569 0.064 Uiso 1 1 calc R U . . .
H38B H 0.072540 0.554889 0.684602 0.064 Uiso 1 1 calc R U . . .
H38C H 0.067575 0.562684 0.573331 0.064 Uiso 1 1 calc R U . . .
C39 C 0.14430(19) 0.30775(18) 0.7256(3) 0.0399(9) Uani 1 1 d . . . . .
H39A H 0.185099 0.305510 0.763952 0.060 Uiso 1 1 calc R U . . .
H39B H 0.144857 0.286135 0.665461 0.060 Uiso 1 1 calc R U . . .
H39C H 0.114620 0.286568 0.758743 0.060 Uiso 1 1 calc R U . . .
C40 C 0.07270(17) 0.3658(2) 0.1719(3) 0.0380(9) Uani 1 1 d . . . . .
H40A H 0.056116 0.378552 0.228063 0.057 Uiso 1 1 calc R U . . .
H40B H 0.074753 0.318903 0.168885 0.057 Uiso 1 1 calc R U . . .
H40C H 0.046072 0.382073 0.115841 0.057 Uiso 1 1 calc R U . . .
C41 C 0.42953(18) 0.61392(17) -0.0290(2) 0.0338(8) Uani 1 1 d . . . . .
H41A H 0.464990 0.611331 -0.061433 0.051 Uiso 1 1 calc R U . . .
H41B H 0.407612 0.654230 -0.045759 0.051 Uiso 1 1 calc R U . . .
H41C H 0.402114 0.577624 -0.047974 0.051 Uiso 1 1 calc R U . . .
C42 C 0.28132(19) 0.70642(19) 0.0039(3) 0.0395(9) Uani 1 1 d . . . . .
H42A H 0.247222 0.675880 -0.006602 0.059 Uiso 1 1 calc R U . . .
H42B H 0.312597 0.693418 -0.033097 0.059 Uiso 1 1 calc R U . . .
H42C H 0.266342 0.749420 -0.015564 0.059 Uiso 1 1 calc R U . . .
C43 C 0.36451(18) 0.78119(17) 0.1468(3) 0.0372(9) Uani 1 1 d . . . . .
H43A H 0.339899 0.818589 0.123073 0.056 Uiso 1 1 calc R U . . .
H43B H 0.398420 0.776152 0.111604 0.056 Uiso 1 1 calc R U . . .
H43C H 0.380880 0.787391 0.213542 0.056 Uiso 1 1 calc R U . . .
C44 C 0.25238(18) 0.72150(18) 0.2010(3) 0.0396(10) Uani 1 1 d . . . . .
H44A H 0.268391 0.717492 0.268157 0.059 Uiso 1 1 calc R U . . .
H44B H 0.219979 0.689667 0.183043 0.059 Uiso 1 1 calc R U . . .
H44C H 0.235650 0.764710 0.187819 0.059 Uiso 1 1 calc R U . . .
C45 C 0.24546(14) 0.54364(16) 0.0510(2) 0.0240(7) Uani 1 1 d . . . . .
H45A H 0.222669 0.505345 0.026127 0.036 Uiso 1 1 calc R U . . .
H45B H 0.260652 0.566118 -0.000198 0.036 Uiso 1 1 calc R U . . .
H45C H 0.218427 0.572219 0.079228 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.734(3) . ?
Si1 C15 1.901(3) . ?
Si1 C16 1.887(3) . ?
Si1 C20 1.854(3) . ?
Si2 Si3 2.3755(12) . ?
Si2 C15 1.888(3) . ?
Si2 C21 1.884(3) . ?
Si2 C27 1.876(3) . ?
Si3 Si4 2.3597(13) . ?
Si3 Si5 2.3562(12) . ?
Si3 Si6 2.3480(12) . ?
Si4 C29 1.867(4) . ?
Si4 C37 1.877(4) . ?
Si4 C38 1.875(4) . ?
Si5 C22 1.879(3) . ?
Si5 C31 1.872(3) . ?
Si5 C39 1.876(4) . ?
Si6 C32 1.879(3) . ?
Si6 C33 1.869(4) . ?
Si6 C36 1.879(4) . ?
Si7 Si8 2.3923(12) . ?
Si7 C16 1.881(3) . ?
Si7 C18 1.883(3) . ?
Si7 C45 1.874(3) . ?
Si8 Si9 2.3780(12) . ?
Si8 Si10 2.3670(12) . ?
Si8 Si11 2.3708(12) . ?
Si9 C42 1.881(4) . ?
Si9 C43 1.874(4) . ?
Si9 C44 1.868(4) . ?
Si10 C23 1.872(3) . ?
Si10 C35 1.877(4) . ?
Si10 C41 1.876(4) . ?
Si11 C19 1.877(3) . ?
Si11 C30 1.883(3) . ?
Si11 C34 1.875(3) . ?
N1 C17 1.478(4) . ?
N1 C26 1.476(4) . ?
C1 C2 1.414(4) . ?
C1 C6 1.391(4) . ?
C1 C13 1.491(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.382(5) . ?
C7 C12 1.384(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(4) . ?
C10 C11 1.387(4) . ?
C10 C14 1.494(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.528(4) . ?
C13 C15 1.361(4) . ?
C14 C16 1.357(4) . ?
C17 H17 1.0000 . ?
C17 C24 1.535(5) . ?
C17 C40 1.525(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.533(4) . ?
C26 H26 1.0000 . ?
C26 C28 1.535(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C15 110.10(13) . . ?
N1 Si1 C16 114.79(12) . . ?
N1 Si1 C20 109.08(14) . . ?
C16 Si1 C15 93.96(13) . . ?
C20 Si1 C15 117.28(14) . . ?
C20 Si1 C16 111.18(14) . . ?
C15 Si2 Si3 119.14(9) . . ?
C21 Si2 Si3 103.21(11) . . ?
C21 Si2 C15 107.23(14) . . ?
C27 Si2 Si3 107.59(12) . . ?
C27 Si2 C15 112.93(14) . . ?
C27 Si2 C21 105.49(17) . . ?
Si4 Si3 Si2 112.77(4) . . ?
Si5 Si3 Si2 105.84(4) . . ?
Si5 Si3 Si4 105.21(4) . . ?
Si6 Si3 Si2 115.47(4) . . ?
Si6 Si3 Si4 108.56(5) . . ?
Si6 Si3 Si5 108.38(5) . . ?
C29 Si4 Si3 111.35(13) . . ?
C29 Si4 C37 107.11(18) . . ?
C29 Si4 C38 107.61(19) . . ?
C37 Si4 Si3 111.02(12) . . ?
C38 Si4 Si3 111.98(14) . . ?
C38 Si4 C37 107.53(19) . . ?
C22 Si5 Si3 113.47(11) . . ?
C31 Si5 Si3 109.59(12) . . ?
C31 Si5 C22 107.14(16) . . ?
C31 Si5 C39 106.64(18) . . ?
C39 Si5 Si3 111.66(13) . . ?
C39 Si5 C22 108.02(18) . . ?
C32 Si6 Si3 112.42(12) . . ?
C33 Si6 Si3 111.09(12) . . ?
C33 Si6 C32 105.80(17) . . ?
C33 Si6 C36 112.17(16) . . ?
C36 Si6 Si3 107.60(12) . . ?
C36 Si6 C32 107.78(17) . . ?
C16 Si7 Si8 116.20(9) . . ?
C16 Si7 C18 111.84(14) . . ?
C18 Si7 Si8 110.17(11) . . ?
C45 Si7 Si8 107.06(11) . . ?
C45 Si7 C16 107.39(14) . . ?
C45 Si7 C18 103.19(15) . . ?
Si9 Si8 Si7 110.69(4) . . ?
Si10 Si8 Si7 108.27(4) . . ?
Si10 Si8 Si9 106.12(4) . . ?
Si10 Si8 Si11 107.36(4) . . ?
Si11 Si8 Si7 116.64(4) . . ?
Si11 Si8 Si9 107.23(4) . . ?
C42 Si9 Si8 113.77(13) . . ?
C43 Si9 Si8 111.95(12) . . ?
C43 Si9 C42 104.63(18) . . ?
C44 Si9 Si8 111.48(12) . . ?
C44 Si9 C42 108.13(19) . . ?
C44 Si9 C43 106.38(19) . . ?
C23 Si10 Si8 112.75(12) . . ?
C23 Si10 C35 105.50(18) . . ?
C23 Si10 C41 108.29(16) . . ?
C35 Si10 Si8 110.31(12) . . ?
C41 Si10 Si8 111.09(13) . . ?
C41 Si10 C35 108.67(18) . . ?
C19 Si11 Si8 112.33(11) . . ?
C19 Si11 C30 109.04(16) . . ?
C30 Si11 Si8 113.22(11) . . ?
C34 Si11 Si8 111.25(11) . . ?
C34 Si11 C19 106.12(15) . . ?
C34 Si11 C30 104.35(16) . . ?
C17 N1 Si1 117.0(2) . . ?
C26 N1 Si1 120.4(2) . . ?
C26 N1 C17 122.2(3) . . ?
C2 C1 C13 122.2(3) . . ?
C6 C1 C2 117.5(3) . . ?
C6 C1 C13 119.8(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 119.1 . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 H6 119.1 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C12 120.0(3) . . ?
C12 C7 H7 120.0 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C14 121.0(3) . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 C14 120.4(3) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 119.5(3) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C1 C13 C14 115.4(2) . . ?
C15 C13 C1 127.5(3) . . ?
C15 C13 C14 116.9(3) . . ?
C10 C14 C13 118.9(2) . . ?
C16 C14 C10 123.6(3) . . ?
C16 C14 C13 117.5(3) . . ?
Si2 C15 Si1 124.08(16) . . ?
C13 C15 Si1 105.2(2) . . ?
C13 C15 Si2 130.4(2) . . ?
Si7 C16 Si1 128.54(16) . . ?
C14 C16 Si1 105.6(2) . . ?
C14 C16 Si7 125.6(2) . . ?
N1 C17 H17 105.0 . . ?
N1 C17 C24 114.9(3) . . ?
N1 C17 C40 114.5(3) . . ?
C24 C17 H17 105.0 . . ?
C40 C17 H17 105.0 . . ?
C40 C17 C24 111.3(3) . . ?
Si7 C18 H18A 109.5 . . ?
Si7 C18 H18B 109.5 . . ?
Si7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si11 C19 H19A 109.5 . . ?
Si11 C19 H19B 109.5 . . ?
Si11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 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 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si10 C23 H23A 109.5 . . ?
Si10 C23 H23B 109.5 . . ?
Si10 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
N1 C26 C25 115.6(3) . . ?
N1 C26 H26 105.8 . . ?
N1 C26 C28 113.2(3) . . ?
C25 C26 H26 105.8 . . ?
C25 C26 C28 109.9(3) . . ?
C28 C26 H26 105.8 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si11 C30 H30A 109.5 . . ?
Si11 C30 H30B 109.5 . . ?
Si11 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 . . ?
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 . . ?
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 . . ?
Si11 C34 H34A 109.5 . . ?
Si11 C34 H34B 109.5 . . ?
Si11 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si10 C35 H35A 109.5 . . ?
Si10 C35 H35B 109.5 . . ?
Si10 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C36 H36A 109.5 . . ?
Si6 C36 H36B 109.5 . . ?
Si6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si5 C39 H39A 109.5 . . ?
Si5 C39 H39B 109.5 . . ?
Si5 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C17 C40 H40A 109.5 . . ?
C17 C40 H40B 109.5 . . ?
C17 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si10 C41 H41A 109.5 . . ?
Si10 C41 H41B 109.5 . . ?
Si10 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si9 C42 H42A 109.5 . . ?
Si9 C42 H42B 109.5 . . ?
Si9 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si9 C43 H43A 109.5 . . ?
Si9 C43 H43B 109.5 . . ?
Si9 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si9 C44 H44A 109.5 . . ?
Si9 C44 H44B 109.5 . . ?
Si9 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si7 C45 H45A 109.5 . . ?
Si7 C45 H45B 109.5 . . ?
Si7 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
Si1 N1 C17 C24 -93.6(3) . . . . ?
Si1 N1 C17 C40 135.8(3) . . . . ?
Si1 N1 C26 C25 132.7(3) . . . . ?
Si1 N1 C26 C28 -99.3(3) . . . . ?
Si3 Si2 C15 Si1 -113.19(15) . . . . ?
Si3 Si2 C15 C13 73.5(3) . . . . ?
Si8 Si7 C16 Si1 94.29(18) . . . . ?
Si8 Si7 C16 C14 -93.2(3) . . . . ?
N1 Si1 C16 Si7 66.9(2) . . . . ?
N1 Si1 C16 C14 -106.9(2) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C1 C13 C14 C10 -6.2(4) . . . . ?
C1 C13 C14 C16 172.6(2) . . . . ?
C1 C13 C15 Si1 -166.6(2) . . . . ?
C1 C13 C15 Si2 7.7(5) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
C2 C1 C13 C14 59.6(4) . . . . ?
C2 C1 C13 C15 -125.8(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
C6 C1 C13 C14 -112.7(3) . . . . ?
C6 C1 C13 C15 61.9(4) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C8 C7 C12 C11 -0.8(5) . . . . ?
C8 C9 C10 C11 -1.8(4) . . . . ?
C8 C9 C10 C14 176.4(3) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
C9 C10 C14 C13 74.4(3) . . . . ?
C9 C10 C14 C16 -104.3(3) . . . . ?
C10 C11 C12 C7 -0.1(5) . . . . ?
C10 C14 C16 Si1 174.3(2) . . . . ?
C10 C14 C16 Si7 0.3(4) . . . . ?
C11 C10 C14 C13 -107.4(3) . . . . ?
C11 C10 C14 C16 73.9(4) . . . . ?
C12 C7 C8 C9 0.3(5) . . . . ?
C13 C1 C2 C3 -172.5(3) . . . . ?
C13 C1 C6 C5 173.5(3) . . . . ?
C13 C14 C16 Si1 -4.4(3) . . . . ?
C13 C14 C16 Si7 -178.38(19) . . . . ?
C14 C10 C11 C12 -176.8(3) . . . . ?
C14 C13 C15 Si1 8.0(3) . . . . ?
C14 C13 C15 Si2 -177.8(2) . . . . ?
C15 Si1 N1 C17 -38.3(3) . . . . ?
C15 Si1 N1 C26 147.9(2) . . . . ?
C15 Si1 C16 Si7 -178.85(19) . . . . ?
C15 Si1 C16 C14 7.4(2) . . . . ?
C15 C13 C14 C10 178.6(3) . . . . ?
C15 C13 C14 C16 -2.6(4) . . . . ?
C16 Si1 N1 C17 66.2(3) . . . . ?
C16 Si1 N1 C26 -107.6(2) . . . . ?
C17 N1 C26 C25 -40.8(4) . . . . ?
C17 N1 C26 C28 87.2(4) . . . . ?
C18 Si7 C16 Si1 -138.03(19) . . . . ?
C18 Si7 C16 C14 34.5(3) . . . . ?
C20 Si1 N1 C17 -168.3(2) . . . . ?
C20 Si1 N1 C26 17.9(3) . . . . ?
C20 Si1 C16 Si7 -57.5(2) . . . . ?
C20 Si1 C16 C14 128.7(2) . . . . ?
C21 Si2 C15 Si1 3.3(2) . . . . ?
C21 Si2 C15 C13 -170.0(3) . . . . ?
C26 N1 C17 C24 80.1(4) . . . . ?
C26 N1 C17 C40 -50.6(4) . . . . ?
C27 Si2 C15 Si1 119.1(2) . . . . ?
C27 Si2 C15 C13 -54.2(3) . . . . ?
C45 Si7 C16 Si1 -25.5(2) . . . . ?
C45 Si7 C16 C14 147.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.063 0.250 -0.923 474.2 12.8 '2 pentane'
2 0.063 0.750 -0.742 474.2 12.8 '2 pentane'
3 0.385 0.591 0.769 16.6 0.0 ?
4 0.385 0.909 0.269 16.6 0.0 ?
5 0.615 0.091 0.731 16.6 0.0 ?
6 0.615 0.409 0.231 16.6 0.0 ?

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