# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005 

data_cam201
_database_code_depnum_ccdc_archive 'CCDC 272583'
_audit_creation_date 03-12-05
_audit_creation_method CRYSTALS_ver_12-03-99
#=============================================================================
_chemical_name_systematic # IUPAC name, in full
;
?
;

_chemical_melting_point ?
_refine_ls_matrix_type full
_atom_sites_solution_primary direct
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment noref

#=============================================================

_cell_length_a 12.5372(7)
_cell_angle_alpha 90
_cell_length_b 11.5468(6)
_cell_angle_beta 98.6880(10)
_cell_length_c 28.4282(15)
_cell_angle_gamma 90
_cell_volume 4068.2(4)

_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M 'P 1 21/c 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

# choose from: rm (reference molecule of
# known chirality), ad (anomolous
# dispersion - ie. Flack param), rmad
# (both rm and ad), syn (known from
# synthetic pathway), unk (unknown)
# or . (not applicable).

_chemical_absolute_configuration .

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'B ' 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'Si ' 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 International_Tables_Vol_IV_Table_2.2B


_cell_formula_units_Z 4
_chemical_formula_sum ' C40 H64 B2 O4 Si '
_chemical_formula_moiety ' C40 H64 B2 O4 Si '
_chemical_compound_source
;
?
;
_chemical_formula_weight 658.62


_cell_measurement_reflns_used 31943
_cell_measurement_theta_min 1
_cell_measurement_theta_max 24
_cell_measurement_temperature 150

_exptl_crystal_description ' block '
_exptl_crystal_colour ' white '
_exptl_crystal_size_min 0.02
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_max 0.05

_exptl_crystal_density_diffrn 1.075
_exptl_crystal_density_meas ?
# Non-dispersive F(000):
_exptl_crystal_F_000 1440
_exptl_absorpt_coefficient_mu 0.094
_computing_data_collection 'Bruker SMART (Bruker AXS, 1994)'
_computing_cell_refinement 'Bruker SAINT (Bruker AXS, 1994)'
_computing_data_reduction 'Bruker SAINT (Bruker AXS, 1994)'
_computing_structure_solution 'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_diffrn_radiation_wavelength 0.6771
_diffrn_radiation_type synchrotron
_diffrn_radiation_source 'Daresbury SRS, Station 9.8'
_diffrn_radiation_monochromator 'Silicon 111'
_diffrn_measurement_device_type 'Bruker SMART CCD'
_diffrn_measurement_method 'Thin slice \w-scans'
_exptl_absorpt_process_details
;

Correction applied by SADABS - note that the transmission factors are
not real since they include corrections for beam decay and possibly
crystal decay (the two cannot be distinguished).
The numbers listed in the CIF are those calculated by CRYSTALS.
;
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 1.00
_exptl_absorpt_correction_T_max 1.00
# Sheldrick geometric definitions 1.00 1.00


_diffrn_standards_interval_time 0
_diffrn_standards_interval_count 0
_diffrn_standards_number 0
_diffrn_standards_decay_% 0.00

_diffrn_ambient_temperature 150
_diffrn_reflns_number 31943
_reflns_number_total 6916
_diffrn_reflns_av_R_equivalents 0.04
# Number of reflections with Friedels Law is 6916
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 6940


_diffrn_reflns_theta_min 1.381
_diffrn_reflns_theta_max 23.475
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full 23.475
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min -33
_diffrn_reflns_limit_l_max 33
_reflns_limit_h_min -14
_reflns_limit_h_max 14
_reflns_limit_k_min 0
_reflns_limit_k_max 13
_reflns_limit_l_min 0
_reflns_limit_l_max 33


_refine_diff_density_min -0.25
_refine_diff_density_max 0.34


_refine_ls_number_reflns 3115
_refine_ls_number_restraints 0
_refine_ls_number_parameters 424

#_refine_ls_R_factor_ref 0.0427
_refine_ls_wR_factor_ref 0.0487
_refine_ls_goodness_of_fit_ref 1.1442

#_reflns_number_all 6882
_refine_ls_R_factor_all 0.0952
_refine_ls_wR_factor_all 0.0622

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression I>3.00u(I)
_reflns_number_gt 3115
_refine_ls_R_factor_gt 0.0427
_refine_ls_wR_factor_gt 0.0487


_refine_ls_shift/su_max 0.028922
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.68 -0.134E-01 1.27
;



## -------------------REFERENCES ----------------------##
## Insert your own references - in alphabetic order
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Si1 Si 0.43312(8) 0.09253(8) 0.20918(3) 0.0381 1.0000 Uani . . . . . .
B1 B 0.4245(3) 0.2123(3) 0.42108(14) 0.0390 1.0000 Uani . . . . . .
B2 B 0.1027(3) 0.4939(3) 0.20384(14) 0.0336 1.0000 Uani . . . . . .
O1 O 0.35861(19) 0.2981(2) 0.43334(8) 0.0459 1.0000 Uani . . . . . .
O2 O 0.4773(2) 0.1541(2) 0.45959(8) 0.0472 1.0000 Uani . . . . . .
O3 O 0.03421(17) 0.53551(19) 0.16614(7) 0.0410 1.0000 Uani . . . . . .
O4 O 0.08166(16) 0.53324(18) 0.24668(7) 0.0369 1.0000 Uani . . . . . .
C1 C 0.4560(2) 0.1230(3) 0.27467(11) 0.0338 1.0000 Uani . . . . . .
C2 C 0.3911(2) 0.2178(3) 0.28447(11) 0.0308 1.0000 Uani . . . . . .
C3 C 0.3840(2) 0.2470(3) 0.33122(11) 0.0323 1.0000 Uani . . . . . .
C4 C 0.4398(2) 0.1844(3) 0.36922(11) 0.0354 1.0000 Uani . . . . . .
C5 C 0.5057(3) 0.0926(3) 0.35902(12) 0.0428 1.0000 Uani . . . . . .
C6 C 0.5134(3) 0.0621(3) 0.31248(12) 0.0415 1.0000 Uani . . . . . .
C7 C 0.3421(2) 0.2216(3) 0.19754(11) 0.0329 1.0000 Uani . . . . . .
C8 C 0.2832(3) 0.2649(3) 0.15607(11) 0.0368 1.0000 Uani . . . . . .
C9 C 0.2093(3) 0.3544(3) 0.15731(11) 0.0370 1.0000 Uani . . . . . .
C10 C 0.1946(2) 0.4045(3) 0.20051(11) 0.0320 1.0000 Uani . . . . . .
C11 C 0.2565(2) 0.3648(2) 0.24216(11) 0.0297 1.0000 Uani . . . . . .
C12 C 0.3297(2) 0.2735(2) 0.24151(11) 0.0293 1.0000 Uani . . . . . .
C13 C 0.3519(3) 0.2830(3) 0.48388(12) 0.0450 1.0000 Uani . . . . . .
C14 C 0.2510(3) 0.2146(4) 0.48660(14) 0.0661 1.0000 Uani . . . . . .
C15 C 0.3443(3) 0.4024(3) 0.50567(13) 0.0575 1.0000 Uani . . . . . .
C16 C 0.4593(3) 0.2186(3) 0.50212(12) 0.0494 1.0000 Uani . . . . . .
C17 C 0.4550(4) 0.1348(4) 0.54220(14) 0.0672 1.0000 Uani . . . . . .
C18 C 0.5567(3) 0.2991(4) 0.51342(14) 0.0615 1.0000 Uani . . . . . .
C19 C -0.0527(2) 0.5967(3) 0.18483(11) 0.0361 1.0000 Uani . . . . . .
C20 C -0.1480(3) 0.5146(3) 0.18083(14) 0.0523 1.0000 Uani . . . . . .
C21 C -0.0830(3) 0.7028(3) 0.15450(13) 0.0516 1.0000 Uani . . . . . .
C22 C -0.0015(2) 0.6226(3) 0.23706(11) 0.0361 1.0000 Uani . . . . . .
C23 C -0.0757(3) 0.6093(3) 0.27408(13) 0.0544 1.0000 Uani . . . . . .
C24 C 0.0569(3) 0.7377(3) 0.24323(14) 0.0563 1.0000 Uani . . . . . .
C25 C 0.5485(3) 0.0950(3) 0.17511(13) 0.0468 1.0000 Uani . . . . . .
C26 C 0.6278(3) 0.1929(3) 0.18569(14) 0.0553 1.0000 Uani . . . . . .
C27 C 0.7036(3) 0.2047(3) 0.14730(13) 0.0451 1.0000 Uani . . . . . .
C28 C 0.7633(2) 0.0928(3) 0.13991(12) 0.0413 1.0000 Uani . . . . . .
C29 C 0.8459(3) 0.1044(3) 0.10577(12) 0.0434 1.0000 Uani . . . . . .
C30 C 0.9054(3) -0.0076(3) 0.10096(13) 0.0471 1.0000 Uani . . . . . .
C31 C 0.9815(3) -0.0054(4) 0.06384(14) 0.0611 1.0000 Uani . . . . . .
C32 C 1.0741(3) 0.0784(4) 0.07611(15) 0.0708 1.0000 Uani . . . . . .
C33 C 0.3594(3) -0.0479(3) 0.19710(12) 0.0450 1.0000 Uani . . . . . .
C34 C 0.3352(3) -0.0841(3) 0.14513(12) 0.0449 1.0000 Uani . . . . . .
C35 C 0.2646(3) -0.1911(3) 0.13672(13) 0.0491 1.0000 Uani . . . . . .
C36 C 0.2477(3) -0.2368(3) 0.08591(13) 0.0527 1.0000 Uani . . . . . .
C37 C 0.1842(4) -0.3498(4) 0.08035(15) 0.0666 1.0000 Uani . . . . . .
C38 C 0.1746(4) -0.4063(4) 0.03175(15) 0.0687 1.0000 Uani . . . . . .
C39 C 0.1026(4) -0.3460(4) -0.00596(16) 0.0788 1.0000 Uani . . . . . .
C40 C 0.0950(5) -0.4053(5) -0.05499(16) 0.0900 1.0000 Uani . . . . . .
H31 H 0.3380 0.3141 0.3378 0.0393 1.0000 Uiso . . . . . .
H51 H 0.5479 0.0483 0.3858 0.0517 1.0000 Uiso . . . . . .
H61 H 0.5607 -0.0041 0.3061 0.0504 1.0000 Uiso . . . . . .
H81 H 0.2938 0.2311 0.1247 0.0450 1.0000 Uiso . . . . . .
H91 H 0.1665 0.3831 0.1270 0.0449 1.0000 Uiso . . . . . .
H111 H 0.2484 0.4023 0.2732 0.0365 1.0000 Uiso . . . . . .
H141 H 0.2429 0.2023 0.5207 0.0811 1.0000 Uiso . . . . . .
H142 H 0.1870 0.2584 0.4702 0.0811 1.0000 Uiso . . . . . .
H143 H 0.2557 0.1381 0.4707 0.0811 1.0000 Uiso . . . . . .
H151 H 0.3396 0.3944 0.5403 0.0707 1.0000 Uiso . . . . . .
H152 H 0.4099 0.4485 0.5017 0.0707 1.0000 Uiso . . . . . .
H153 H 0.2785 0.4430 0.4893 0.0707 1.0000 Uiso . . . . . .
H171 H 0.4429 0.1783 0.5714 0.0817 1.0000 Uiso . . . . . .
H172 H 0.5248 0.0915 0.5488 0.0817 1.0000 Uiso . . . . . .
H173 H 0.3945 0.0789 0.5331 0.0817 1.0000 Uiso . . . . . .
H181 H 0.5495 0.3460 0.5423 0.0740 1.0000 Uiso . . . . . .
H182 H 0.6244 0.2520 0.5194 0.0740 1.0000 Uiso . . . . . .
H183 H 0.5600 0.3521 0.4858 0.0740 1.0000 Uiso . . . . . .
H201 H -0.2094 0.5533 0.1933 0.0623 1.0000 Uiso . . . . . .
H202 H -0.1269 0.4431 0.1999 0.0623 1.0000 Uiso . . . . . .
H203 H -0.1707 0.4931 0.1467 0.0623 1.0000 Uiso . . . . . .
H211 H -0.1423 0.7455 0.1668 0.0624 1.0000 Uiso . . . . . .
H212 H -0.0186 0.7546 0.1557 0.0624 1.0000 Uiso . . . . . .
H213 H -0.1078 0.6786 0.1208 0.0624 1.0000 Uiso . . . . . .
H231 H -0.1339 0.6691 0.2686 0.0671 1.0000 Uiso . . . . . .
H232 H -0.0335 0.6194 0.3066 0.0671 1.0000 Uiso . . . . . .
H233 H -0.1090 0.5303 0.2714 0.0671 1.0000 Uiso . . . . . .
H241 H 0.0033 0.8022 0.2371 0.0672 1.0000 Uiso . . . . . .
H242 H 0.0961 0.7440 0.2765 0.0672 1.0000 Uiso . . . . . .
H243 H 0.1097 0.7429 0.2203 0.0672 1.0000 Uiso . . . . . .
H251 H 0.5891 0.0207 0.1817 0.0583 1.0000 Uiso . . . . . .
H252 H 0.5181 0.0990 0.1405 0.0583 1.0000 Uiso . . . . . .
H261 H 0.6729 0.1786 0.2173 0.0673 1.0000 Uiso . . . . . .
H262 H 0.5868 0.2670 0.1870 0.0673 1.0000 Uiso . . . . . .
H271 H 0.7579 0.2666 0.1575 0.0556 1.0000 Uiso . . . . . .
H272 H 0.6592 0.2273 0.1164 0.0556 1.0000 Uiso . . . . . .
H281 H 0.8018 0.0664 0.1715 0.0511 1.0000 Uiso . . . . . .
H282 H 0.7089 0.0331 0.1269 0.0511 1.0000 Uiso . . . . . .
H291 H 0.8993 0.1657 0.1180 0.0535 1.0000 Uiso . . . . . .
H292 H 0.8075 0.1277 0.0737 0.0535 1.0000 Uiso . . . . . .
H301 H 0.9488 -0.0262 0.1325 0.0583 1.0000 Uiso . . . . . .
H302 H 0.8508 -0.0701 0.0920 0.0583 1.0000 Uiso . . . . . .
H311 H 1.0118 -0.0849 0.0613 0.0758 1.0000 Uiso . . . . . .
H312 H 0.9394 0.0175 0.0325 0.0758 1.0000 Uiso . . . . . .
H321 H 1.1211 0.0764 0.0507 0.0885 1.0000 Uiso . . . . . .
H322 H 1.1173 0.0562 0.1073 0.0885 1.0000 Uiso . . . . . .
H323 H 1.0449 0.1586 0.0785 0.0885 1.0000 Uiso . . . . . .
H331 H 0.4040 -0.1102 0.2148 0.0552 1.0000 Uiso . . . . . .
H332 H 0.2891 -0.0414 0.2095 0.0552 1.0000 Uiso . . . . . .
H341 H 0.4051 -0.1002 0.1335 0.0549 1.0000 Uiso . . . . . .
H342 H 0.2975 -0.0186 0.1265 0.0549 1.0000 Uiso . . . . . .
H351 H 0.2989 -0.2540 0.1581 0.0598 1.0000 Uiso . . . . . .
H352 H 0.1923 -0.1720 0.1454 0.0598 1.0000 Uiso . . . . . .
H361 H 0.3198 -0.2501 0.0760 0.0644 1.0000 Uiso . . . . . .
H362 H 0.2072 -0.1772 0.0647 0.0644 1.0000 Uiso . . . . . .
H371 H 0.2208 -0.4060 0.1043 0.0813 1.0000 Uiso . . . . . .
H372 H 0.1098 -0.3337 0.0872 0.0813 1.0000 Uiso . . . . . .
H381 H 0.1467 -0.4867 0.0344 0.0841 1.0000 Uiso . . . . . .
H382 H 0.2482 -0.4094 0.0223 0.0841 1.0000 Uiso . . . . . .
H391 H 0.0287 -0.3430 0.0032 0.0956 1.0000 Uiso . . . . . .
H392 H 0.1301 -0.2653 -0.0087 0.0956 1.0000 Uiso . . . . . .
H401 H 0.0449 -0.3602 -0.0790 0.1073 1.0000 Uiso . . . . . .
H402 H 0.0666 -0.4858 -0.0529 0.1073 1.0000 Uiso . . . . . .
H403 H 0.1681 -0.4081 -0.0649 0.1073 1.0000 Uiso . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si1 0.0396(5) 0.0349(5) 0.0430(5) 0.0023(5) 0.0169(4) 0.0111(5)
B1 0.040(2) 0.030(2) 0.045(2) 0.0040(18) 0.0011(19) -0.0036(18)
B2 0.034(2) 0.0247(19) 0.042(2) 0.0040(17) 0.0065(18) -0.0004(16)
O1 0.0557(15) 0.0418(14) 0.0414(14) 0.0041(11) 0.0115(12) 0.0105(12)
O2 0.0657(16) 0.0368(13) 0.0385(13) 0.0006(11) 0.0057(12) 0.0100(12)
O3 0.0452(13) 0.0404(13) 0.0379(13) 0.0007(11) 0.0076(11) 0.0164(11)
O4 0.0366(12) 0.0342(12) 0.0405(13) -0.0007(10) 0.0076(10) 0.0130(10)
C1 0.0251(16) 0.0298(18) 0.048(2) 0.0023(15) 0.0106(15) 0.0019(14)
C2 0.0258(15) 0.0281(17) 0.0396(19) -0.0001(14) 0.0090(14) -0.0028(14)
C3 0.0285(17) 0.0217(15) 0.048(2) -0.0002(15) 0.0088(15) -0.0031(13)
C4 0.0315(17) 0.0327(18) 0.042(2) 0.0015(15) 0.0048(15) -0.0009(14)
C5 0.0413(19) 0.0380(19) 0.049(2) 0.0081(17) 0.0071(16) 0.0052(17)
C6 0.0402(19) 0.037(2) 0.049(2) 0.0029(16) 0.0098(17) 0.0091(16)
C7 0.0295(16) 0.0292(17) 0.043(2) 0.0011(15) 0.0149(15) -0.0001(14)
C8 0.0396(19) 0.0391(19) 0.0337(18) -0.0007(15) 0.0123(15) 0.0057(16)
C9 0.0395(18) 0.0327(18) 0.040(2) 0.0037(15) 0.0086(15) 0.0051(16)
C10 0.0312(16) 0.0293(16) 0.0372(18) -0.0011(15) 0.0104(14) -0.0012(15)
C11 0.0266(15) 0.0263(16) 0.0376(18) -0.0046(14) 0.0095(14) -0.0046(14)
C12 0.0256(15) 0.0233(16) 0.0410(19) 0.0006(14) 0.0111(14) -0.0038(13)
C13 0.057(2) 0.041(2) 0.038(2) 0.0033(16) 0.0090(17) 0.0004(18)
C14 0.075(3) 0.072(3) 0.054(2) 0.001(2) 0.019(2) -0.018(2)
C15 0.071(3) 0.045(2) 0.059(2) -0.0022(19) 0.018(2) 0.004(2)
C16 0.069(3) 0.039(2) 0.041(2) -0.0025(17) 0.0071(18) 0.0062(19)
C17 0.097(3) 0.059(3) 0.046(2) 0.007(2) 0.012(2) 0.015(2)
C18 0.063(3) 0.065(3) 0.056(2) -0.009(2) 0.006(2) 0.001(2)
C19 0.0343(17) 0.0296(16) 0.046(2) 0.0041(15) 0.0095(15) 0.0090(15)
C20 0.042(2) 0.042(2) 0.071(3) 0.0009(19) -0.0004(19) 0.0027(17)
C21 0.046(2) 0.050(2) 0.058(2) 0.0107(19) 0.0081(18) 0.0151(18)
C22 0.0358(18) 0.0255(18) 0.047(2) -0.0027(14) 0.0059(16) 0.0103(14)
C23 0.053(2) 0.059(2) 0.054(2) 0.0035(19) 0.0148(19) 0.024(2)
C24 0.058(2) 0.031(2) 0.078(3) -0.0109(19) 0.005(2) 0.0056(18)
C25 0.0417(19) 0.045(2) 0.057(2) -0.0009(18) 0.0194(17) 0.0080(18)
C26 0.046(2) 0.048(2) 0.074(3) -0.013(2) 0.013(2) 0.0058(18)
C27 0.0392(19) 0.039(2) 0.060(2) 0.0005(17) 0.0156(17) -0.0032(16)
C28 0.0379(18) 0.0393(18) 0.049(2) 0.0009(17) 0.0153(16) -0.0004(17)
C29 0.0380(18) 0.050(2) 0.044(2) 0.0072(17) 0.0128(15) 0.0009(17)
C30 0.043(2) 0.050(2) 0.052(2) -0.0051(18) 0.0158(17) 0.0004(17)
C31 0.051(2) 0.077(3) 0.059(2) -0.016(2) 0.022(2) -0.003(2)
C32 0.045(2) 0.098(4) 0.076(3) -0.004(3) 0.031(2) -0.003(2)
C33 0.052(2) 0.0371(19) 0.048(2) 0.0024(16) 0.0137(17) 0.0132(17)
C34 0.048(2) 0.045(2) 0.044(2) 0.0003(17) 0.0143(16) 0.0102(18)
C35 0.055(2) 0.042(2) 0.052(2) -0.0062(18) 0.0139(18) 0.0052(18)
C36 0.053(2) 0.057(2) 0.050(2) -0.0033(19) 0.0144(18) 0.007(2)
C37 0.077(3) 0.062(3) 0.064(3) -0.020(2) 0.019(2) -0.011(2)
C38 0.082(3) 0.055(2) 0.071(3) -0.009(2) 0.020(2) -0.005(2)
C39 0.101(4) 0.075(3) 0.063(3) 0.005(2) 0.018(3) 0.017(3)
C40 0.123(4) 0.085(3) 0.058(3) -0.009(3) 0.002(3) -0.005(3)
_refine_ls_extinction_method None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 . C1 . 1.874(3) yes
Si1 . C7 . 1.876(3) yes
Si1 . C25 . 1.859(3) yes
Si1 . C33 . 1.873(4) yes
B1 . O1 . 1.368(4) yes
B1 . O2 . 1.368(4) yes
B1 . C4 . 1.549(5) yes
B2 . O3 . 1.356(4) yes
B2 . O4 . 1.363(4) yes
B2 . C10 . 1.561(5) yes
O1 . C13 . 1.462(4) yes
O2 . C16 . 1.466(4) yes
O3 . C19 . 1.465(3) yes
O4 . C22 . 1.462(3) yes
C1 . C2 . 1.416(4) yes
C1 . C6 . 1.391(4) yes
C2 . C3 . 1.387(4) yes
C2 . C12 . 1.488(4) yes
C3 . C4 . 1.397(4) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.401(4) yes
C5 . C6 . 1.387(5) yes
C5 . H51 . 1.001 no
C6 . H61 . 1.001 no
C7 . C8 . 1.387(4) yes
C7 . C12 . 1.415(4) yes
C8 . C9 . 1.392(4) yes
C8 . H81 . 1.001 no
C9 . C10 . 1.394(4) yes
C9 . H91 . 1.000 no
C10 . C11 . 1.391(4) yes
C11 . C12 . 1.400(4) yes
C11 . H111 . 1.001 no
C13 . C14 . 1.503(5) yes
C13 . C15 . 1.521(5) yes
C13 . C16 . 1.558(5) yes
C14 . H141 . 1.000 no
C14 . H142 . 1.001 no
C14 . H143 . 0.999 no
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C15 . H153 . 1.001 no
C16 . C17 . 1.502(5) yes
C16 . C18 . 1.530(5) yes
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C17 . H173 . 1.000 no
C18 . H181 . 1.000 no
C18 . H182 . 1.000 no
C18 . H183 . 1.000 no
C19 . C20 . 1.516(5) yes
C19 . C21 . 1.513(5) yes
C19 . C22 . 1.555(4) yes
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . H211 . 0.999 no
C21 . H212 . 1.002 no
C21 . H213 . 1.000 no
C22 . C23 . 1.515(5) yes
C22 . C24 . 1.515(5) yes
C23 . H231 . 1.000 no
C23 . H232 . 0.999 no
C23 . H233 . 1.001 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 0.999 no
C25 . C26 . 1.506(5) yes
C25 . H251 . 1.000 no
C25 . H252 . 1.001 no
C26 . C27 . 1.558(5) yes
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C27 . C28 . 1.523(5) yes
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C28 . C29 . 1.528(4) yes
C28 . H281 . 1.000 no
C28 . H282 . 1.001 no
C29 . C30 . 1.510(5) yes
C29 . H291 . 1.000 no
C29 . H292 . 1.001 no
C30 . C31 . 1.526(5) yes
C30 . H301 . 1.000 no
C30 . H302 . 1.001 no
C31 . C32 . 1.511(6) yes
C31 . H311 . 1.001 no
C31 . H312 . 1.000 no
C32 . H321 . 0.999 no
C32 . H322 . 1.000 no
C32 . H323 . 1.002 no
C33 . C34 . 1.521(5) yes
C33 . H331 . 1.000 no
C33 . H332 . 1.001 no
C34 . C35 . 1.517(5) yes
C34 . H341 . 1.000 no
C34 . H342 . 1.000 no
C35 . C36 . 1.523(5) yes
C35 . H351 . 1.001 no
C35 . H352 . 1.000 no
C36 . C37 . 1.523(6) yes
C36 . H361 . 0.999 no
C36 . H362 . 1.001 no
C37 . C38 . 1.516(6) yes
C37 . H371 . 1.002 no
C37 . H372 . 0.999 no
C38 . C39 . 1.468(6) yes
C38 . H381 . 0.999 no
C38 . H382 . 1.000 no
C39 . C40 . 1.543(6) yes
C39 . H391 . 1.000 no
C39 . H392 . 1.001 no
C40 . H401 . 1.001 no
C40 . H402 . 1.000 no
C40 . H403 . 0.999 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . Si1 . C7 . 91.36(14) yes
C1 . Si1 . C25 . 120.04(15) yes
C7 . Si1 . C25 . 113.37(15) yes
C1 . Si1 . C33 . 109.99(15) yes
C7 . Si1 . C33 . 112.66(14) yes
C25 . Si1 . C33 . 108.61(16) yes
O1 . B1 . O2 . 113.0(3) yes
O1 . B1 . C4 . 124.0(3) yes
O2 . B1 . C4 . 123.0(3) yes
O3 . B2 . O4 . 113.8(3) yes
O3 . B2 . C10 . 124.9(3) yes
O4 . B2 . C10 . 121.3(3) yes
B1 . O1 . C13 . 106.9(3) yes
B1 . O2 . C16 . 107.1(3) yes
B2 . O3 . C19 . 107.6(2) yes
B2 . O4 . C22 . 107.3(2) yes
Si1 . C1 . C2 . 109.5(2) yes
Si1 . C1 . C6 . 131.1(2) yes
C2 . C1 . C6 . 119.0(3) yes
C1 . C2 . C3 . 119.9(3) yes
C1 . C2 . C12 . 114.5(3) yes
C3 . C2 . C12 . 125.5(3) yes
C2 . C3 . C4 . 121.2(3) yes
C2 . C3 . H31 . 119.389 no
C4 . C3 . H31 . 119.434 no
B1 . C4 . C3 . 120.6(3) yes
B1 . C4 . C5 . 121.1(3) yes
C3 . C4 . C5 . 118.3(3) yes
C4 . C5 . C6 . 121.2(3) yes
C4 . C5 . H51 . 119.365 no
C6 . C5 . H51 . 119.428 no
C1 . C6 . C5 . 120.4(3) yes
C1 . C6 . H61 . 119.796 no
C5 . C6 . H61 . 119.778 no
Si1 . C7 . C8 . 131.9(2) yes
Si1 . C7 . C12 . 109.0(2) yes
C8 . C7 . C12 . 118.9(3) yes
C7 . C8 . C9 . 121.1(3) yes
C7 . C8 . H81 . 119.445 no
C9 . C8 . H81 . 119.412 no
C8 . C9 . C10 . 120.5(3) yes
C8 . C9 . H91 . 119.753 no
C10 . C9 . H91 . 119.782 no
B2 . C10 . C9 . 121.6(3) yes
B2 . C10 . C11 . 119.2(3) yes
C9 . C10 . C11 . 118.8(3) yes
C10 . C11 . C12 . 121.3(3) yes
C10 . C11 . H111 . 119.347 no
C12 . C11 . H111 . 119.398 no
C2 . C12 . C7 . 115.4(3) yes
C2 . C12 . C11 . 125.0(3) yes
C7 . C12 . C11 . 119.3(3) yes
O1 . C13 . C14 . 106.7(3) yes
O1 . C13 . C15 . 108.0(3) yes
C14 . C13 . C15 . 110.5(3) yes
O1 . C13 . C16 . 102.0(3) yes
C14 . C13 . C16 . 115.1(3) yes
C15 . C13 . C16 . 113.7(3) yes
C13 . C14 . H141 . 109.484 no
C13 . C14 . H142 . 109.380 no
H141 . C14 . H142 . 109.406 no
C13 . C14 . H143 . 109.497 no
H141 . C14 . H143 . 109.598 no
H142 . C14 . H143 . 109.461 no
C13 . C15 . H151 . 109.510 no
C13 . C15 . H152 . 109.499 no
H151 . C15 . H152 . 109.489 no
C13 . C15 . H153 . 109.472 no
H151 . C15 . H153 . 109.417 no
H152 . C15 . H153 . 109.440 no
C13 . C16 . O2 . 101.6(3) yes
C13 . C16 . C17 . 115.6(3) yes
O2 . C16 . C17 . 109.0(3) yes
C13 . C16 . C18 . 113.7(3) yes
O2 . C16 . C18 . 105.4(3) yes
C17 . C16 . C18 . 110.6(3) yes
C16 . C17 . H171 . 109.422 no
C16 . C17 . H172 . 109.521 no
H171 . C17 . H172 . 109.480 no
C16 . C17 . H173 . 109.446 no
H171 . C17 . H173 . 109.465 no
H172 . C17 . H173 . 109.494 no
C16 . C18 . H181 . 109.446 no
C16 . C18 . H182 . 109.488 no
H181 . C18 . H182 . 109.483 no
C16 . C18 . H183 . 109.432 no
H181 . C18 . H183 . 109.511 no
H182 . C18 . H183 . 109.467 no
O3 . C19 . C20 . 107.0(3) yes
O3 . C19 . C21 . 108.7(3) yes
C20 . C19 . C21 . 109.7(3) yes
O3 . C19 . C22 . 102.5(2) yes
C20 . C19 . C22 . 113.5(3) yes
C21 . C19 . C22 . 114.9(3) yes
C19 . C20 . H201 . 109.451 no
C19 . C20 . H202 . 109.509 no
H201 . C20 . H202 . 109.485 no
C19 . C20 . H203 . 109.474 no
H201 . C20 . H203 . 109.429 no
H202 . C20 . H203 . 109.479 no
C19 . C21 . H211 . 109.580 no
C19 . C21 . H212 . 109.409 no
H211 . C21 . H212 . 109.457 no
C19 . C21 . H213 . 109.508 no
H211 . C21 . H213 . 109.551 no
H212 . C21 . H213 . 109.322 no
C19 . C22 . O4 . 102.9(2) yes
C19 . C22 . C23 . 115.8(3) yes
O4 . C22 . C23 . 107.1(2) yes
C19 . C22 . C24 . 113.7(3) yes
O4 . C22 . C24 . 106.2(3) yes
C23 . C22 . C24 . 110.2(3) yes
C22 . C23 . H231 . 109.469 no
C22 . C23 . H232 . 109.517 no
H231 . C23 . H232 . 109.559 no
C22 . C23 . H233 . 109.390 no
H231 . C23 . H233 . 109.439 no
H232 . C23 . H233 . 109.453 no
C22 . C24 . H241 . 109.415 no
C22 . C24 . H242 . 109.443 no
H241 . C24 . H242 . 109.458 no
C22 . C24 . H243 . 109.440 no
H241 . C24 . H243 . 109.543 no
H242 . C24 . H243 . 109.528 no
Si1 . C25 . C26 . 116.7(3) yes
Si1 . C25 . H251 . 107.619 no
C26 . C25 . H251 . 107.745 no
Si1 . C25 . H252 . 107.576 no
C26 . C25 . H252 . 107.679 no
H251 . C25 . H252 . 109.379 no
C25 . C26 . C27 . 112.3(3) yes
C25 . C26 . H261 . 108.773 no
C27 . C26 . H261 . 108.730 no
C25 . C26 . H262 . 108.817 no
C27 . C26 . H262 . 108.760 no
H261 . C26 . H262 . 109.409 no
C26 . C27 . C28 . 112.8(3) yes
C26 . C27 . H271 . 108.668 no
C28 . C27 . H271 . 108.612 no
C26 . C27 . H272 . 108.635 no
C28 . C27 . H272 . 108.669 no
H271 . C27 . H272 . 109.422 no
C27 . C28 . C29 . 114.1(3) yes
C27 . C28 . H281 . 108.381 no
C29 . C28 . H281 . 108.344 no
C27 . C28 . H282 . 108.315 no
C29 . C28 . H282 . 108.298 no
H281 . C28 . H282 . 109.385 no
C28 . C29 . C30 . 112.0(3) yes
C28 . C29 . H291 . 108.856 no
C30 . C29 . H291 . 108.861 no
C28 . C29 . H292 . 108.881 no
C30 . C29 . H292 . 108.856 no
H291 . C29 . H292 . 109.389 no
C29 . C30 . C31 . 114.7(3) yes
C29 . C30 . H301 . 108.189 no
C31 . C30 . H301 . 108.184 no
C29 . C30 . H302 . 108.172 no
C31 . C30 . H302 . 108.149 no
H301 . C30 . H302 . 109.375 no
C30 . C31 . C32 . 113.0(3) yes
C30 . C31 . H311 . 108.622 no
C32 . C31 . H311 . 108.500 no
C30 . C31 . H312 . 108.631 no
C32 . C31 . H312 . 108.650 no
H311 . C31 . H312 . 109.445 no
C31 . C32 . H321 . 109.568 no
C31 . C32 . H322 . 109.546 no
H321 . C32 . H322 . 109.577 no
C31 . C32 . H323 . 109.372 no
H321 . C32 . H323 . 109.399 no
H322 . C32 . H323 . 109.364 no
Si1 . C33 . C34 . 115.9(2) yes
Si1 . C33 . H331 . 107.913 no
C34 . C33 . H331 . 107.815 no
Si1 . C33 . H332 . 107.893 no
C34 . C33 . H332 . 107.819 no
H331 . C33 . H332 . 109.414 no
C33 . C34 . C35 . 113.7(3) yes
C33 . C34 . H341 . 108.423 no
C35 . C34 . H341 . 108.416 no
C33 . C34 . H342 . 108.392 no
C35 . C34 . H342 . 108.361 no
H341 . C34 . H342 . 109.452 no
C34 . C35 . C36 . 115.2(3) yes
C34 . C35 . H351 . 107.996 no
C36 . C35 . H351 . 107.981 no
C34 . C35 . H352 . 108.051 no
C36 . C35 . H352 . 108.068 no
H351 . C35 . H352 . 109.415 no
C35 . C36 . C37 . 113.0(3) yes
C35 . C36 . H361 . 108.625 no
C37 . C36 . H361 . 108.656 no
C35 . C36 . H362 . 108.518 no
C37 . C36 . H362 . 108.480 no
H361 . C36 . H362 . 109.494 no
C36 . C37 . C38 . 115.5(3) yes
C36 . C37 . H371 . 107.867 no
C38 . C37 . H371 . 107.858 no
C36 . C37 . H372 . 108.058 no
C38 . C37 . H372 . 108.026 no
H371 . C37 . H372 . 109.379 no
C37 . C38 . C39 . 114.6(4) yes
C37 . C38 . H381 . 108.195 no
C39 . C38 . H381 . 108.128 no
C37 . C38 . H382 . 108.147 no
C39 . C38 . H382 . 108.116 no
H381 . C38 . H382 . 109.540 no
C38 . C39 . C40 . 113.4(4) yes
C38 . C39 . H391 . 108.474 no
C40 . C39 . H391 . 108.567 no
C38 . C39 . H392 . 108.471 no
C40 . C39 . H392 . 108.519 no
H391 . C39 . H392 . 109.385 no
C39 . C40 . H401 . 109.392 no
C39 . C40 . H402 . 109.455 no
H401 . C40 . H402 . 109.407 no
C39 . C40 . H403 . 109.512 no
H401 . C40 . H403 . 109.464 no
H402 . C40 . H403 . 109.596 no