# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_140703_c2_13_11_7
_database_code_depnum_ccdc_archive 'CCDC 1485582'
_audit_update_record             
;
2016-06-14 deposited with the CCDC.
2016-07-24 downloaded from the CCDC.
;
_audit_creation_date             2014-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C54 H60 B2 Si'
_chemical_formula_sum            'C54 H60 B2 Si'
_chemical_formula_weight         758.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 b1 Si1'
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'
B B 0.0013 0.0007 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.8899(13)
_cell_length_b                   20.4880(10)
_cell_length_c                   23.843(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.869(8)
_cell_angle_gamma                90.00
_cell_volume                     9765.7(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2968
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5026
_cell_measurement_theta_min      3.0836
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20381
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.09
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0056140000
_diffrn_orient_matrix_UB_12      0.0045119000
_diffrn_orient_matrix_UB_13      -0.0305363000
_diffrn_orient_matrix_UB_21      0.0046171000
_diffrn_orient_matrix_UB_22      0.0341230000
_diffrn_orient_matrix_UB_23      0.0044328000
_diffrn_orient_matrix_UB_31      0.0347237000
_diffrn_orient_matrix_UB_32      -0.0038067000
_diffrn_orient_matrix_UB_33      0.0036580000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4565
_reflns_number_total             8940
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8940
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1068P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2273
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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 Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C16(H16), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27),
 C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C39(H39),
  C48(H48), C50(H50)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Si1 Si 0.17694(4) 0.70292(4) 0.16642(4) 0.0595(3) Uani 1 d . . .
C1 C 0.09860(14) 0.72429(14) 0.10534(14) 0.0524(8) Uani 1 d . . .
C2 C 0.09059(14) 0.79000(14) 0.10957(13) 0.0490(7) Uani 1 d . . .
C3 C 0.13745(14) 0.82399(13) 0.16124(14) 0.0485(7) Uani 1 d . . .
C4 C 0.18505(14) 0.78705(14) 0.19880(14) 0.0510(7) Uani 1 d . . .
C5 C 0.10576(15) 0.63523(14) 0.02582(13) 0.0521(8) Uani 1 d . . .
C6 C 0.14500(17) 0.66498(16) -0.00571(16) 0.0640(9) Uani 1 d . . .
C7 C 0.1829(2) 0.6274(2) -0.03285(18) 0.0831(11) Uani 1 d . . .
H7 H 0.2083 0.6478 -0.0540 0.100 Uiso 1 calc . . R
C8 C 0.1833(3) 0.5600(2) -0.0288(2) 0.1040(15) Uani 1 d . . .
C9 C 0.1466(2) 0.53097(18) 0.00341(19) 0.0902(13) Uani 1 d . . .
H9 H 0.1483 0.4858 0.0076 0.108 Uiso 1 calc . . R
C10 C 0.10705(17) 0.56666(15) 0.03012(14) 0.0609(9) Uani 1 d . . .
C11 C 0.06799(19) 0.53093(16) 0.06410(17) 0.0756(10) Uani 1 d . . .
H11A H 0.0775 0.5493 0.1027 0.113 Uiso 1 calc . . GR
H11B H 0.0804 0.4857 0.0670 0.113 Uiso 1 calc . . GR
H11C H 0.0210 0.5349 0.0444 0.113 Uiso 1 calc . . GR
C12 C 0.1453(2) 0.73750(17) -0.01424(18) 0.0827(11) Uani 1 d . . .
H12A H 0.1009 0.7543 -0.0201 0.124 Uiso 1 calc . . GR
H12B H 0.1599 0.7472 -0.0479 0.124 Uiso 1 calc . . GR
H12C H 0.1751 0.7574 0.0198 0.124 Uiso 1 calc . . GR
C13 C 0.2253(4) 0.5189(3) -0.0594(3) 0.186(3) Uani 1 d . . .
H13A H 0.1964 0.4908 -0.0879 0.280 Uiso 1 calc . . GR
H13B H 0.2569 0.4930 -0.0308 0.280 Uiso 1 calc . . GR
H13C H 0.2489 0.5474 -0.0785 0.280 Uiso 1 calc . . GR
C14 C -0.01679(15) 0.66559(13) 0.04063(14) 0.0498(8) Uani 1 d . . .
C15 C -0.05585(15) 0.66481(14) -0.01888(15) 0.0550(8) Uani 1 d . . .
C16 C -0.12492(16) 0.66129(15) -0.03287(16) 0.0615(9) Uani 1 d . . .
H16 H -0.1497 0.6617 -0.0722 0.074 Uiso 1 calc . . R
C17 C -0.15825(16) 0.65730(16) 0.00884(17) 0.0647(9) Uani 1 d . . .
C18 C -0.12049(17) 0.65486(15) 0.06716(17) 0.0648(9) Uani 1 d . . .
H18 H -0.1421 0.6501 0.0960 0.078 Uiso 1 calc . . R
C19 C -0.05118(16) 0.65941(14) 0.08352(15) 0.0558(8) Uani 1 d . . .
C20 C -0.02589(18) 0.6681(2) -0.06908(16) 0.0767(11) Uani 1 d . . .
H20A H 0.0021 0.7061 -0.0648 0.115 Uiso 1 calc . . GR
H20B H -0.0610 0.6707 -0.1054 0.115 Uiso 1 calc . . GR
H20C H 0.0004 0.6297 -0.0691 0.115 Uiso 1 calc . . GR
C21 C -0.23440(17) 0.6535(2) -0.0082(2) 0.0894(12) Uani 1 d . . .
H21A H -0.2482 0.6427 0.0257 0.134 Uiso 1 calc . . GR
H21B H -0.2498 0.6205 -0.0376 0.134 Uiso 1 calc . . GR
H21C H -0.2530 0.6950 -0.0234 0.134 Uiso 1 calc . . GR
C22 C -0.01455(19) 0.65583(19) 0.14789(16) 0.0777(10) Uani 1 d . . .
H22A H 0.0192 0.6226 0.1545 0.117 Uiso 1 calc . . GR
H22B H -0.0456 0.6454 0.1694 0.117 Uiso 1 calc . . GR
H22C H 0.0061 0.6972 0.1609 0.117 Uiso 1 calc . . GR
C23 C 0.04125(15) 0.83031(13) 0.06477(14) 0.0510(8) Uani 1 d . . .
C24 C -0.02672(16) 0.82330(15) 0.05590(16) 0.0627(9) Uani 1 d . . .
H24 H -0.0427 0.7924 0.0771 0.075 Uiso 1 calc . . R
C25 C -0.07122(18) 0.86285(19) 0.01502(18) 0.0776(11) Uani 1 d . . .
H25 H -0.1169 0.8582 0.0094 0.093 Uiso 1 calc . . R
C26 C -0.0493(2) 0.9079(2) -0.01670(19) 0.0857(12) Uani 1 d . . .
H26 H -0.0796 0.9339 -0.0438 0.103 Uiso 1 calc . . R
C27 C 0.0176(2) 0.91484(17) -0.00848(18) 0.0822(12) Uani 1 d . . .
H27 H 0.0330 0.9452 -0.0305 0.099 Uiso 1 calc . . R
C28 C 0.06322(19) 0.87676(15) 0.03264(16) 0.0664(9) Uani 1 d . . .
H28 H 0.1088 0.8826 0.0385 0.080 Uiso 1 calc . . R
C29 C 0.12933(15) 0.89532(14) 0.16919(14) 0.0552(8) Uani 1 d . . .
C30 C 0.07156(19) 0.91971(17) 0.17813(18) 0.0776(11) Uani 1 d . . .
H30 H 0.0358 0.8918 0.1760 0.093 Uiso 1 calc . . R
C31 C 0.0662(3) 0.9857(2) 0.1904(2) 0.1037(15) Uani 1 d . . .
H31 H 0.0274 1.0013 0.1974 0.124 Uiso 1 calc . . R
C32 C 0.1168(3) 1.0266(2) 0.1920(2) 0.1158(18) Uani 1 d . . .
H32 H 0.1129 1.0706 0.2002 0.139 Uiso 1 calc . . R
C33 C 0.1745(3) 1.0043(2) 0.1817(2) 0.1022(15) Uani 1 d . . .
H33 H 0.2091 1.0330 0.1819 0.123 Uiso 1 calc . . R
C34 C 0.18022(18) 0.93818(16) 0.17106(17) 0.0739(10) Uani 1 d . . .
H34 H 0.2195 0.9227 0.1650 0.089 Uiso 1 calc . . R
C35 C 0.21053(14) 0.85841(14) 0.29977(14) 0.0505(7) Uani 1 d . . .
C36 C 0.14956(16) 0.85261(16) 0.31372(16) 0.0616(9) Uani 1 d . . .
C37 C 0.12992(19) 0.9002(2) 0.34650(17) 0.0770(11) Uani 1 d . . .
H37 H 0.0902 0.8947 0.3562 0.092 Uiso 1 calc . . R
C38 C 0.1679(2) 0.9558(2) 0.36533(19) 0.0840(12) Uani 1 d . . .
C39 C 0.2270(2) 0.96169(18) 0.35185(17) 0.0759(10) Uani 1 d . . .
H39 H 0.2531 0.9987 0.3640 0.091 Uiso 1 calc . . R
C40 C 0.24928(16) 0.91407(16) 0.32059(14) 0.0604(8) Uani 1 d . . .
C41 C 0.24696(18) 0.6784(2) 0.1375(2) 0.0959(14) Uani 1 d . . .
H41A H 0.2862 0.6702 0.1696 0.144 Uiso 1 calc . . GR
H41B H 0.2560 0.7128 0.1135 0.144 Uiso 1 calc . . GR
H41C H 0.2349 0.6395 0.1144 0.144 Uiso 1 calc . . GR
C42 C 0.1675(2) 0.63798(17) 0.21761(19) 0.0928(13) Uani 1 d . . .
H42A H 0.1338 0.6506 0.2357 0.139 Uiso 1 calc . . GR
H42B H 0.2093 0.6317 0.2473 0.139 Uiso 1 calc . . GR
H42C H 0.1544 0.5980 0.1964 0.139 Uiso 1 calc . . GR
C43 C 0.10482(18) 0.7941(2) 0.2966(2) 0.0899(13) Uani 1 d . . .
H43A H 0.0751 0.8003 0.2579 0.135 Uiso 1 calc . . GR
H43B H 0.0792 0.7887 0.3239 0.135 Uiso 1 calc . . GR
H43C H 0.1316 0.7559 0.2972 0.135 Uiso 1 calc . . GR
C44 C 0.1433(3) 1.0102(3) 0.3983(3) 0.141(2) Uani 1 d . . .
H44A H 0.1091 1.0351 0.3711 0.212 Uiso 1 calc . . GR
H44B H 0.1800 1.0383 0.4170 0.212 Uiso 1 calc . . GR
H44C H 0.1254 0.9912 0.4273 0.212 Uiso 1 calc . . GR
C45 C 0.31471(17) 0.92702(18) 0.30698(18) 0.0771(11) Uani 1 d . . .
H45A H 0.3421 0.8885 0.3151 0.116 Uiso 1 calc . . GR
H45B H 0.3378 0.9624 0.3309 0.116 Uiso 1 calc . . GR
H45C H 0.3057 0.9383 0.2664 0.116 Uiso 1 calc . . GR
C46 C 0.30337(13) 0.77151(14) 0.28039(14) 0.0497(7) Uani 1 d . . .
C47 C 0.35107(15) 0.77788(15) 0.24997(14) 0.0548(8) Uani 1 d . . .
C48 C 0.41258(15) 0.74669(17) 0.26997(16) 0.0623(9) Uani 1 d . . .
H48 H 0.4440 0.7525 0.2497 0.075 Uiso 1 calc . . R
C49 C 0.42835(16) 0.70744(15) 0.31888(16) 0.0605(9) Uani 1 d . . .
C50 C 0.38084(16) 0.70027(15) 0.34805(15) 0.0616(9) Uani 1 d . . .
H50 H 0.3904 0.6737 0.3811 0.074 Uiso 1 calc . . R
C51 C 0.31890(14) 0.73135(14) 0.33004(14) 0.0526(8) Uani 1 d . . .
C52 C 0.34016(18) 0.81968(19) 0.19536(17) 0.0761(10) Uani 1 d . . .
H52A H 0.3529 0.8639 0.2065 0.114 Uiso 1 calc . . GR
H52B H 0.2938 0.8184 0.1732 0.114 Uiso 1 calc . . GR
H52C H 0.3669 0.8032 0.1719 0.114 Uiso 1 calc . . GR
C53 C 0.49617(18) 0.6750(2) 0.3410(2) 0.0898(13) Uani 1 d . . .
H53A H 0.5289 0.7068 0.3605 0.135 Uiso 1 calc . . GR
H53B H 0.5086 0.6568 0.3086 0.135 Uiso 1 calc . . GR
H53C H 0.4941 0.6409 0.3680 0.135 Uiso 1 calc . . GR
C54 C 0.26994(18) 0.71866(18) 0.36437(16) 0.0740(10) Uani 1 d . . .
H54A H 0.2317 0.6959 0.3401 0.111 Uiso 1 calc . . GR
H54B H 0.2559 0.7594 0.3767 0.111 Uiso 1 calc . . GR
H54C H 0.2910 0.6926 0.3982 0.111 Uiso 1 calc . . GR
B1 B 0.06083(18) 0.67596(16) 0.05692(16) 0.0508(9) Uani 1 d . . .
B2 B 0.23257(17) 0.80782(17) 0.25905(17) 0.0535(9) Uani 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 C1 1.899(3) . ?
Si1 C4 1.876(3) . ?
Si1 C41 1.859(4) . ?
Si1 C42 1.854(4) . ?
C1 C2 1.364(4) . ?
C1 B1 1.552(5) . ?
C2 C3 1.504(4) . ?
C2 C23 1.499(4) . ?
C3 C4 1.359(4) . ?
C3 C29 1.490(4) . ?
C4 B2 1.550(5) . ?
C5 C6 1.402(4) . ?
C5 C10 1.408(4) . ?
C5 B1 1.591(5) . ?
C6 C7 1.391(5) . ?
C6 C12 1.500(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(5) . ?
C8 C9 1.367(6) . ?
C8 C13 1.544(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(5) . ?
C10 C11 1.497(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.417(4) . ?
C14 C19 1.416(4) . ?
C14 B1 1.568(5) . ?
C15 C16 1.385(4) . ?
C15 C20 1.505(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(5) . ?
C17 C18 1.386(5) . ?
C17 C21 1.525(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(5) . ?
C19 C22 1.505(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.381(4) . ?
C23 C28 1.381(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.395(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.356(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.361(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(4) . ?
C29 C34 1.370(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.394(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.342(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.390(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.412(4) . ?
C35 C40 1.403(4) . ?
C35 B2 1.578(5) . ?
C36 C37 1.384(5) . ?
C36 C43 1.502(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(5) . ?
C38 C39 1.370(5) . ?
C38 C44 1.535(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.387(5) . ?
C40 C45 1.517(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.398(4) . ?
C46 C51 1.400(4) . ?
C46 B2 1.601(4) . ?
C47 C48 1.390(4) . ?
C47 C52 1.519(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.375(5) . ?
C49 C50 1.375(5) . ?
C49 C53 1.515(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.393(4) . ?
C51 C54 1.506(4) . ?
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 . ?

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
C4 Si1 C1 93.36(13) . . ?
C41 Si1 C1 111.93(17) . . ?
C41 Si1 C4 114.49(16) . . ?
C42 Si1 C1 115.95(16) . . ?
C42 Si1 C4 113.72(17) . . ?
C42 Si1 C41 107.2(2) . . ?
C2 C1 Si1 105.5(2) . . ?
C2 C1 B1 129.7(3) . . ?
B1 C1 Si1 124.2(2) . . ?
C1 C2 C3 116.9(3) . . ?
C1 C2 C23 124.4(3) . . ?
C23 C2 C3 118.6(2) . . ?
C4 C3 C2 117.4(2) . . ?
C4 C3 C29 123.4(3) . . ?
C29 C3 C2 119.2(3) . . ?
C3 C4 Si1 106.2(2) . . ?
C3 C4 B2 127.4(3) . . ?
B2 C4 Si1 126.2(2) . . ?
C6 C5 C10 118.1(3) . . ?
C6 C5 B1 122.5(3) . . ?
C10 C5 B1 119.4(3) . . ?
C5 C6 C12 121.9(3) . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 C12 117.4(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C13 120.2(4) . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 C13 121.1(4) . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.2(4) . . ?
C10 C9 H9 118.9 . . ?
C5 C10 C11 121.7(3) . . ?
C9 C10 C5 119.5(3) . . ?
C9 C10 C11 118.8(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 B1 120.2(3) . . ?
C19 C14 C15 117.2(3) . . ?
C19 C14 B1 122.6(3) . . ?
C14 C15 C20 123.0(3) . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 C20 117.1(3) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.7(3) . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C18 117.9(3) . . ?
C16 C17 C21 121.3(4) . . ?
C18 C17 C21 120.7(3) . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.5(3) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C22 121.8(3) . . ?
C18 C19 C14 120.6(3) . . ?
C18 C19 C22 117.6(3) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C2 121.1(3) . . ?
C24 C23 C28 118.6(3) . . ?
C28 C23 C2 120.3(3) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.3(4) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(4) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 120.5(3) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C3 120.8(3) . . ?
C34 C29 C3 121.1(3) . . ?
C34 C29 C30 117.9(3) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.7(4) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.9(4) . . ?
C34 C33 H33 120.6 . . ?
C29 C34 C33 121.6(4) . . ?
C29 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C36 C35 B2 122.3(3) . . ?
C40 C35 C36 116.9(3) . . ?
C40 C35 B2 120.7(3) . . ?
C35 C36 C43 122.4(3) . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 C43 116.9(3) . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.8(3) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C44 121.2(4) . . ?
C39 C38 C37 117.8(3) . . ?
C39 C38 C44 121.0(4) . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 122.0(3) . . ?
C40 C39 H39 119.0 . . ?
C35 C40 C45 122.0(3) . . ?
C39 C40 C35 120.9(3) . . ?
C39 C40 C45 117.0(3) . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C43 H43A 109.5 . . ?
C36 C43 H43B 109.5 . . ?
C36 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 117.9(3) . . ?
C47 C46 B2 121.6(3) . . ?
C51 C46 B2 120.5(3) . . ?
C46 C47 C52 123.0(3) . . ?
C48 C47 C46 120.4(3) . . ?
C48 C47 C52 116.6(3) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 C47 122.0(3) . . ?
C49 C48 H48 119.0 . . ?
C48 C49 C53 121.5(3) . . ?
C50 C49 C48 117.4(3) . . ?
C50 C49 C53 121.1(3) . . ?
C49 C50 H50 118.8 . . ?
C49 C50 C51 122.5(3) . . ?
C51 C50 H50 118.8 . . ?
C46 C51 C54 122.2(3) . . ?
C50 C51 C46 119.7(3) . . ?
C50 C51 C54 118.0(3) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 B1 C5 116.1(3) . . ?
C1 B1 C14 122.5(3) . . ?
C14 B1 C5 121.4(3) . . ?
C4 B2 C35 121.9(3) . . ?
C4 B2 C46 116.8(3) . . ?
C35 B2 C46 121.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C1 C2 C3 -6.2(3) . . . . ?
Si1 C1 C2 C23 170.3(2) . . . . ?
Si1 C1 B1 C5 -47.2(4) . . . . ?
Si1 C1 B1 C14 130.8(3) . . . . ?
Si1 C4 B2 C35 -141.7(3) . . . . ?
Si1 C4 B2 C46 33.9(4) . . . . ?
C1 Si1 C4 C3 -6.3(2) . . . . ?
C1 Si1 C4 B2 168.9(3) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C1 C2 C3 C29 -177.8(3) . . . . ?
C1 C2 C23 C24 68.2(4) . . . . ?
C1 C2 C23 C28 -113.7(3) . . . . ?
C2 C1 B1 C5 122.6(3) . . . . ?
C2 C1 B1 C14 -59.4(5) . . . . ?
C2 C3 C4 Si1 4.1(3) . . . . ?
C2 C3 C4 B2 -171.0(3) . . . . ?
C2 C3 C29 C30 62.5(4) . . . . ?
C2 C3 C29 C34 -121.1(3) . . . . ?
C2 C23 C24 C25 178.2(3) . . . . ?
C2 C23 C28 C27 -179.2(3) . . . . ?
C3 C2 C23 C24 -115.4(3) . . . . ?
C3 C2 C23 C28 62.7(4) . . . . ?
C3 C4 B2 C35 32.5(5) . . . . ?
C3 C4 B2 C46 -152.0(3) . . . . ?
C3 C29 C30 C31 174.7(4) . . . . ?
C3 C29 C34 C33 -176.3(4) . . . . ?
C4 Si1 C1 C2 7.1(2) . . . . ?
C4 Si1 C1 B1 178.9(3) . . . . ?
C4 C3 C29 C30 -116.8(4) . . . . ?
C4 C3 C29 C34 59.6(5) . . . . ?
C5 C6 C7 C8 -0.8(6) . . . . ?
C6 C5 C10 C9 0.0(5) . . . . ?
C6 C5 C10 C11 178.5(3) . . . . ?
C6 C5 B1 C1 -61.1(4) . . . . ?
C6 C5 B1 C14 120.9(3) . . . . ?
C6 C7 C8 C9 -1.2(7) . . . . ?
C6 C7 C8 C13 179.7(5) . . . . ?
C7 C8 C9 C10 2.6(8) . . . . ?
C8 C9 C10 C5 -2.1(6) . . . . ?
C8 C9 C10 C11 179.4(4) . . . . ?
C10 C5 C6 C7 1.3(5) . . . . ?
C10 C5 C6 C12 178.1(3) . . . . ?
C10 C5 B1 C1 118.4(3) . . . . ?
C10 C5 B1 C14 -59.6(4) . . . . ?
C12 C6 C7 C8 -177.7(4) . . . . ?
C13 C8 C9 C10 -178.3(5) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C15 C14 C19 C18 -1.9(4) . . . . ?
C15 C14 C19 C22 176.5(3) . . . . ?
C15 C14 B1 C1 133.6(3) . . . . ?
C15 C14 B1 C5 -48.5(4) . . . . ?
C15 C16 C17 C18 -1.9(5) . . . . ?
C15 C16 C17 C21 180.0(3) . . . . ?
C16 C17 C18 C19 3.0(5) . . . . ?
C17 C18 C19 C14 -1.1(5) . . . . ?
C17 C18 C19 C22 -179.6(3) . . . . ?
C19 C14 C15 C16 3.0(4) . . . . ?
C19 C14 C15 C20 -177.4(3) . . . . ?
C19 C14 B1 C1 -43.7(4) . . . . ?
C19 C14 B1 C5 134.2(3) . . . . ?
C20 C15 C16 C17 179.2(3) . . . . ?
C21 C17 C18 C19 -178.8(3) . . . . ?
C23 C2 C3 C4 -175.1(3) . . . . ?
C23 C2 C3 C29 5.6(4) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C24 C23 C28 C27 -1.1(5) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C26 C27 C28 C23 1.5(6) . . . . ?
C28 C23 C24 C25 0.1(5) . . . . ?
C29 C3 C4 Si1 -176.6(2) . . . . ?
C29 C3 C4 B2 8.4(5) . . . . ?
C29 C30 C31 C32 1.8(7) . . . . ?
C30 C29 C34 C33 0.2(6) . . . . ?
C30 C31 C32 C33 0.0(8) . . . . ?
C31 C32 C33 C34 -1.6(8) . . . . ?
C32 C33 C34 C29 1.5(7) . . . . ?
C34 C29 C30 C31 -1.8(6) . . . . ?
C35 C36 C37 C38 1.9(5) . . . . ?
C36 C35 C40 C39 -1.9(5) . . . . ?
C36 C35 C40 C45 -178.1(3) . . . . ?
C36 C35 B2 C4 49.6(4) . . . . ?
C36 C35 B2 C46 -125.8(3) . . . . ?
C36 C37 C38 C39 -1.8(6) . . . . ?
C36 C37 C38 C44 176.1(4) . . . . ?
C37 C38 C39 C40 -0.2(6) . . . . ?
C38 C39 C40 C35 2.1(6) . . . . ?
C38 C39 C40 C45 178.4(4) . . . . ?
C40 C35 C36 C37 0.0(5) . . . . ?
C40 C35 C36 C43 -177.1(3) . . . . ?
C40 C35 B2 C4 -126.1(3) . . . . ?
C40 C35 B2 C46 58.6(4) . . . . ?
C41 Si1 C1 C2 -111.1(2) . . . . ?
C41 Si1 C1 B1 60.8(3) . . . . ?
C41 Si1 C4 C3 109.7(3) . . . . ?
C41 Si1 C4 B2 -75.2(3) . . . . ?
C42 Si1 C1 C2 125.5(2) . . . . ?
C42 Si1 C1 B1 -62.6(3) . . . . ?
C42 Si1 C4 C3 -126.6(2) . . . . ?
C42 Si1 C4 B2 48.6(3) . . . . ?
C43 C36 C37 C38 179.1(4) . . . . ?
C44 C38 C39 C40 -178.1(4) . . . . ?
C46 C47 C48 C49 1.7(5) . . . . ?
C47 C46 C51 C50 1.1(4) . . . . ?
C47 C46 C51 C54 -177.1(3) . . . . ?
C47 C46 B2 C4 64.3(4) . . . . ?
C47 C46 B2 C35 -120.2(3) . . . . ?
C47 C48 C49 C50 -0.5(5) . . . . ?
C47 C48 C49 C53 -178.5(3) . . . . ?
C48 C49 C50 C51 -0.5(5) . . . . ?
C49 C50 C51 C46 0.2(5) . . . . ?
C49 C50 C51 C54 178.5(3) . . . . ?
C51 C46 C47 C48 -2.0(4) . . . . ?
C51 C46 C47 C52 179.7(3) . . . . ?
C51 C46 B2 C4 -114.8(3) . . . . ?
C51 C46 B2 C35 60.8(4) . . . . ?
C52 C47 C48 C49 -179.9(3) . . . . ?
C53 C49 C50 C51 177.6(3) . . . . ?
B1 C1 C2 C3 -177.5(3) . . . . ?
B1 C1 C2 C23 -1.0(5) . . . . ?
B1 C5 C6 C7 -179.2(3) . . . . ?
B1 C5 C6 C12 -2.4(5) . . . . ?
B1 C5 C10 C9 -179.5(3) . . . . ?
B1 C5 C10 C11 -1.0(5) . . . . ?
B1 C14 C15 C16 -174.4(3) . . . . ?
B1 C14 C15 C20 5.1(4) . . . . ?
B1 C14 C19 C18 175.5(3) . . . . ?
B1 C14 C19 C22 -6.1(4) . . . . ?
B2 C35 C36 C37 -175.8(3) . . . . ?
B2 C35 C36 C43 7.1(5) . . . . ?
B2 C35 C40 C39 174.0(3) . . . . ?
B2 C35 C40 C45 -2.2(5) . . . . ?
B2 C46 C47 C48 178.9(3) . . . . ?
B2 C46 C47 C52 0.6(5) . . . . ?
B2 C46 C51 C50 -179.8(3) . . . . ?
B2 C46 C51 C54 1.9(4) . . . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.028 0.250 204 23 ' '
2 0.500 0.028 0.750 204 23 ' '
3 0.116 0.102 0.300 8 0 ' '
4 0.884 0.102 0.200 8 0 ' '
5 0.000 0.472 0.250 204 23 ' '
6 0.384 0.398 0.700 8 0 ' '
7 0.616 0.398 0.800 8 0 ' '
8 0.000 0.528 0.750 204 23 ' '
9 0.384 0.602 0.200 8 0 ' '
10 0.616 0.602 0.300 8 0 ' '
11 0.116 0.898 0.800 8 0 ' '
12 0.884 0.898 0.700 8 0 ' '
_platon_squeeze_details          
;
;
