#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:18:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178558 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/66/4066607.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4066607
loop_
_publ_author_name
'Corey, Joyce Y.'
'Trankler, Kevin A.'
'Braddock-Wilking, Janet'
'Rath, Nigam P.'
_publ_section_title
;
 Reactions of (Et2NCH2CH2NEt2)·H2SiCl2with Selected
 Diorganometallic Reagents of Magnesium and Lithium†
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5708
_journal_paper_doi               10.1021/om100544f
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         '3(C40 H48 Si), C2 H6 O'
_chemical_formula_sum            'C122 H150 O Si3'
_chemical_formula_weight         1716.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.695(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.1635(14)
_cell_length_b                   15.3773(9)
_cell_length_c                   29.543(2)
_cell_measurement_reflns_used    9596
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      2.60
_cell_volume                     10457.9(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            230998
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.36
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9738
_exptl_absorpt_correction_T_min  0.9583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         15726
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0638P)²+9.6729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                12546
_reflns_number_total             15726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100544f_si_001.cif
_cod_data_source_block           j4410_compd5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        10457.8(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4066607
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.766560(13) 0.55886(2) 0.130855(11) 0.01527(7) Uani 1 1 d . . .
Si2 Si 0.5000 0.44688(3) 0.2500 0.01817(9) Uani 1 2 d S . .
C1 C 0.78865(5) 0.67478(7) 0.13112(4) 0.0164(2) Uani 1 1 d . . .
C2 C 0.77980(5) 0.73571(7) 0.09496(4) 0.0183(2) Uani 1 1 d . . .
H2 H 0.7592 0.7190 0.0634 0.022 Uiso 1 1 calc R . .
C3 C 0.80044(5) 0.82120(8) 0.10370(4) 0.0197(2) Uani 1 1 d . . .
C4 C 0.83082(5) 0.84293(8) 0.15053(4) 0.0224(2) Uani 1 1 d . . .
H4 H 0.8456 0.9003 0.1574 0.027 Uiso 1 1 calc R . .
C5 C 0.84013(5) 0.78308(8) 0.18734(4) 0.0216(2) Uani 1 1 d . . .
H5 H 0.8610 0.7999 0.2189 0.026 Uiso 1 1 calc R . .
C6 C 0.81902(5) 0.69876(7) 0.17822(4) 0.0174(2) Uani 1 1 d . . .
C7 C 0.82453(5) 0.62958(8) 0.21417(4) 0.0191(2) Uani 1 1 d . . .
C8 C 0.84954(6) 0.63966(9) 0.26303(5) 0.0270(3) Uani 1 1 d . . .
H8 H 0.8657 0.6940 0.2757 0.032 Uiso 1 1 calc R . .
C9 C 0.85072(6) 0.57013(9) 0.29298(5) 0.0289(3) Uani 1 1 d . . .
H9 H 0.8673 0.5784 0.3262 0.035 Uiso 1 1 calc R . .
C10 C 0.82854(5) 0.48836(9) 0.27643(4) 0.0242(2) Uani 1 1 d . . .
C11 C 0.80373(5) 0.47889(8) 0.22737(4) 0.0208(2) Uani 1 1 d . . .
H11 H 0.7883 0.4240 0.2149 0.025 Uiso 1 1 calc R . .
C12 C 0.80107(5) 0.54814(8) 0.19625(4) 0.0180(2) Uani 1 1 d . . .
C13 C 0.79116(6) 0.88600(8) 0.06278(5) 0.0240(2) Uani 1 1 d . . .
C14 C 0.72824(6) 0.88281(10) 0.03006(5) 0.0316(3) Uani 1 1 d . . .
H14A H 0.7227 0.9270 0.0052 0.047 Uiso 1 1 calc R . .
H14B H 0.7017 0.8943 0.0487 0.047 Uiso 1 1 calc R . .
H14C H 0.7201 0.8251 0.0155 0.047 Uiso 1 1 calc R . .
C15 C 0.83146(7) 0.86315(11) 0.03328(6) 0.0354(3) Uani 1 1 d . . .
H15A H 0.8233 0.9018 0.0056 0.053 Uiso 1 1 calc R . .
H15B H 0.8249 0.8027 0.0225 0.053 Uiso 1 1 calc R . .
H15C H 0.8720 0.8704 0.0528 0.053 Uiso 1 1 calc R . .
C16 C 0.80403(9) 0.97930(10) 0.08045(6) 0.0418(4) Uani 1 1 d . . .
H16A H 0.8448 0.9840 0.0997 0.063 Uiso 1 1 calc R . .
H16B H 0.7790 0.9950 0.0998 0.063 Uiso 1 1 calc R . .
H16C H 0.7965 1.0187 0.0532 0.063 Uiso 1 1 calc R . .
C17 C 0.83273(6) 0.41478(10) 0.31215(5) 0.0301(3) Uani 1 1 d . . .
C18 C 0.89661(8) 0.39024(12) 0.33447(7) 0.0452(4) Uani 1 1 d . . .
H18A H 0.9129 0.3713 0.3095 0.068 Uiso 1 1 calc R . .
H18B H 0.8996 0.3428 0.3573 0.068 Uiso 1 1 calc R . .
H18C H 0.9182 0.4409 0.3509 0.068 Uiso 1 1 calc R . .
C19 C 0.80696(9) 0.44482(12) 0.35107(6) 0.0443(4) Uani 1 1 d . . .
H19A H 0.8305 0.4924 0.3692 0.066 Uiso 1 1 calc R . .
H19B H 0.8069 0.3961 0.3724 0.066 Uiso 1 1 calc R . .
H19C H 0.7671 0.4651 0.3364 0.066 Uiso 1 1 calc R . .
C20 C 0.79911(8) 0.33355(11) 0.28933(6) 0.0393(4) Uani 1 1 d . . .
H20A H 0.7585 0.3490 0.2734 0.059 Uiso 1 1 calc R . .
H20B H 0.8009 0.2900 0.3139 0.059 Uiso 1 1 calc R . .
H20C H 0.8164 0.3096 0.2660 0.059 Uiso 1 1 calc R . .
C21 C 0.68787(5) 0.53315(7) 0.10694(4) 0.0159(2) Uani 1 1 d . . .
C22 C 0.64014(5) 0.57011(7) 0.11682(4) 0.0172(2) Uani 1 1 d . . .
H22 H 0.6463 0.6130 0.1410 0.021 Uiso 1 1 calc R . .
C23 C 0.58345(5) 0.54542(7) 0.09195(4) 0.0170(2) Uani 1 1 d . . .
C24 C 0.57645(5) 0.48049(8) 0.05767(4) 0.0212(2) Uani 1 1 d . . .
H24 H 0.5383 0.4619 0.0408 0.025 Uiso 1 1 calc R . .
C25 C 0.62321(5) 0.44213(8) 0.04738(4) 0.0211(2) Uani 1 1 d . . .
H25 H 0.6169 0.3978 0.0239 0.025 Uiso 1 1 calc R . .
C26 C 0.67951(5) 0.46891(7) 0.07160(4) 0.0162(2) Uani 1 1 d . . .
C27 C 0.73305(5) 0.43991(7) 0.06151(4) 0.0159(2) Uani 1 1 d . . .
C28 C 0.73552(5) 0.38018(7) 0.02695(4) 0.0193(2) Uani 1 1 d . . .
H28 H 0.7014 0.3501 0.0094 0.023 Uiso 1 1 calc R . .
C29 C 0.78793(5) 0.36427(8) 0.01799(4) 0.0203(2) Uani 1 1 d . . .
H29 H 0.7888 0.3237 -0.0060 0.024 Uiso 1 1 calc R . .
C30 C 0.83924(5) 0.40642(7) 0.04332(4) 0.0188(2) Uani 1 1 d . . .
C31 C 0.83646(5) 0.46427(7) 0.07921(4) 0.0179(2) Uani 1 1 d . . .
H31 H 0.8710 0.4925 0.0976 0.021 Uiso 1 1 calc R . .
C32 C 0.78456(5) 0.48154(7) 0.08866(4) 0.0164(2) Uani 1 1 d . . .
C33 C 0.53034(5) 0.59108(8) 0.09871(4) 0.0187(2) Uani 1 1 d . . .
C34 C 0.54420(6) 0.63867(9) 0.14647(5) 0.0246(2) Uani 1 1 d . . .
H34A H 0.5742 0.6826 0.1484 0.037 Uiso 1 1 calc R . .
H34B H 0.5582 0.5968 0.1724 0.037 Uiso 1 1 calc R . .
H34C H 0.5090 0.6671 0.1491 0.037 Uiso 1 1 calc R . .
C35 C 0.48109(6) 0.52620(9) 0.09546(5) 0.0264(3) Uani 1 1 d . . .
H35A H 0.4952 0.4796 0.1187 0.040 Uiso 1 1 calc R . .
H35B H 0.4679 0.5013 0.0634 0.040 Uiso 1 1 calc R . .
H35C H 0.4487 0.5563 0.1022 0.040 Uiso 1 1 calc R . .
C36 C 0.50955(6) 0.65832(9) 0.05882(5) 0.0280(3) Uani 1 1 d . . .
H36A H 0.4749 0.6879 0.0618 0.042 Uiso 1 1 calc R . .
H36B H 0.5001 0.6289 0.0280 0.042 Uiso 1 1 calc R . .
H36C H 0.5404 0.7011 0.0612 0.042 Uiso 1 1 calc R . .
C37 C 0.89594(5) 0.39431(8) 0.03132(5) 0.0224(2) Uani 1 1 d . . .
C38 C 0.89384(6) 0.31451(10) -0.00009(5) 0.0312(3) Uani 1 1 d . . .
H38A H 0.8844 0.2629 0.0156 0.047 Uiso 1 1 calc R . .
H38B H 0.9317 0.3066 -0.0052 0.047 Uiso 1 1 calc R . .
H38C H 0.8640 0.3230 -0.0307 0.047 Uiso 1 1 calc R . .
C39 C 0.90614(7) 0.47509(10) 0.00431(6) 0.0357(3) Uani 1 1 d . . .
H39A H 0.8750 0.4798 -0.0259 0.054 Uiso 1 1 calc R . .
H39B H 0.9436 0.4698 -0.0019 0.054 Uiso 1 1 calc R . .
H39C H 0.9063 0.5272 0.0235 0.054 Uiso 1 1 calc R . .
C40 C 0.94728(6) 0.38377(10) 0.07675(5) 0.0298(3) Uani 1 1 d . . .
H40A H 0.9511 0.4363 0.0962 0.045 Uiso 1 1 calc R . .
H40B H 0.9831 0.3748 0.0683 0.045 Uiso 1 1 calc R . .
H40C H 0.9405 0.3335 0.0947 0.045 Uiso 1 1 calc R . .
C41 C 0.52462(5) 0.38319(8) 0.20581(4) 0.0197(2) Uani 1 1 d . . .
C42 C 0.49660(5) 0.31891(8) 0.17375(4) 0.0207(2) Uani 1 1 d . . .
H42 H 0.4591 0.2999 0.1735 0.025 Uiso 1 1 calc R . .
C43 C 0.52245(5) 0.28169(8) 0.14187(4) 0.0207(2) Uani 1 1 d . . .
C44 C 0.57830(5) 0.31020(8) 0.14428(4) 0.0223(2) Uani 1 1 d . . .
H44 H 0.5969 0.2857 0.1231 0.027 Uiso 1 1 calc R . .
C45 C 0.60737(5) 0.37275(8) 0.17639(4) 0.0220(2) Uani 1 1 d . . .
H45 H 0.6455 0.3900 0.1773 0.026 Uiso 1 1 calc R . .
C46 C 0.58084(5) 0.41060(8) 0.20746(4) 0.0194(2) Uani 1 1 d . . .
C47 C 0.49100(6) 0.21636(8) 0.10359(5) 0.0230(2) Uani 1 1 d . . .
C48 C 0.43207(6) 0.18912(9) 0.10818(5) 0.0279(3) Uani 1 1 d . . .
H48A H 0.4075 0.2406 0.1058 0.042 Uiso 1 1 calc R . .
H48B H 0.4377 0.1609 0.1390 0.042 Uiso 1 1 calc R . .
H48C H 0.4133 0.1484 0.0826 0.042 Uiso 1 1 calc R . .
C49 C 0.52759(6) 0.13388(9) 0.10658(6) 0.0314(3) Uani 1 1 d . . .
H49A H 0.5333 0.1058 0.1375 0.047 Uiso 1 1 calc R . .
H49B H 0.5654 0.1493 0.1030 0.047 Uiso 1 1 calc R . .
H49C H 0.5074 0.0937 0.0811 0.047 Uiso 1 1 calc R . .
C50 C 0.48167(6) 0.25865(10) 0.05473(5) 0.0293(3) Uani 1 1 d . . .
H50A H 0.4616 0.2176 0.0297 0.044 Uiso 1 1 calc R . .
H50B H 0.5194 0.2741 0.0510 0.044 Uiso 1 1 calc R . .
H50C H 0.4580 0.3112 0.0523 0.044 Uiso 1 1 calc R . .
C51 C 0.60582(5) 0.48072(8) 0.24184(4) 0.0197(2) Uani 1 1 d . . .
C52 C 0.65930(5) 0.52009(9) 0.24834(5) 0.0240(2) Uani 1 1 d . . .
H52 H 0.6846 0.4992 0.2316 0.029 Uiso 1 1 calc R . .
C53 C 0.67603(6) 0.59016(9) 0.27929(5) 0.0266(3) Uani 1 1 d . . .
H53 H 0.7129 0.6161 0.2835 0.032 Uiso 1 1 calc R . .
C54 C 0.64011(6) 0.62351(8) 0.30445(5) 0.0236(2) Uani 1 1 d . . .
C55 C 0.58684(5) 0.58135(8) 0.29826(4) 0.0226(2) Uani 1 1 d . . .
H55 H 0.5619 0.6019 0.3153 0.027 Uiso 1 1 calc R . .
C56 C 0.56927(5) 0.51067(8) 0.26803(4) 0.0208(2) Uani 1 1 d . . .
C57 C 0.65529(6) 0.70587(9) 0.33491(5) 0.0283(3) Uani 1 1 d . . .
C58 C 0.64683(8) 0.69239(10) 0.38375(5) 0.0364(3) Uani 1 1 d . . .
H58A H 0.6068 0.6738 0.3797 0.055 Uiso 1 1 calc R . .
H58B H 0.6544 0.7471 0.4016 0.055 Uiso 1 1 calc R . .
H58C H 0.6738 0.6477 0.4012 0.055 Uiso 1 1 calc R . .
C59 C 0.61435(7) 0.77943(10) 0.30954(6) 0.0376(3) Uani 1 1 d . . .
H59A H 0.5741 0.7631 0.3061 0.056 Uiso 1 1 calc R . .
H59B H 0.6189 0.7891 0.2781 0.056 Uiso 1 1 calc R . .
H59C H 0.6240 0.8329 0.3283 0.056 Uiso 1 1 calc R . .
C60 C 0.71805(7) 0.73451(11) 0.34297(6) 0.0385(3) Uani 1 1 d . . .
H60A H 0.7256 0.7877 0.3621 0.058 Uiso 1 1 calc R . .
H60B H 0.7244 0.7457 0.3123 0.058 Uiso 1 1 calc R . .
H60C H 0.7444 0.6885 0.3597 0.058 Uiso 1 1 calc R . .
O1S O 1.06025(13) 0.5148(2) 0.30610(12) 0.0655(8) Uani 0.50 1 d PD A -1
H1S H 1.0892 0.5105 0.2961 0.098 Uiso 0.50 1 calc PR A -1
C2S C 1.0121(3) 0.5568(5) 0.2696(3) 0.148(5) Uani 0.50 1 d PD A -1
H2S1 H 0.9817 0.5743 0.2839 0.177 Uiso 0.50 1 calc PR A -1
H2S2 H 1.0267 0.6099 0.2581 0.177 Uiso 0.50 1 calc PR A -1
C1S C 0.9870(4) 0.4995(6) 0.2299(2) 0.106(3) Uani 0.50 1 d PD A -1
H1S1 H 0.9831 0.4409 0.2417 0.160 Uiso 0.50 1 calc PR A -1
H1S2 H 1.0121 0.4975 0.2094 0.160 Uiso 0.50 1 calc PR A -1
H1S3 H 0.9485 0.5213 0.2116 0.160 Uiso 0.50 1 calc PR A -1
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C21 Si1 C1 117.68(5) . .
C21 Si1 C12 117.31(5) . .
C1 Si1 C12 92.46(5) . .
C21 Si1 C32 91.70(5) . .
C1 Si1 C32 119.23(5) . .
C12 Si1 C32 120.93(5) . .
C41 Si2 C41 116.76(8) . 2_655
C41 Si2 C56 91.52(5) . .
C41 Si2 C56 121.53(5) 2_655 .
C41 Si2 C56 121.53(5) . 2_655
C41 Si2 C56 91.52(5) 2_655 2_655
C56 Si2 C56 116.81(8) . 2_655
C2 C1 C6 119.68(10) . .
C2 C1 Si1 131.82(9) . .
C6 C1 Si1 108.50(8) . .
C1 C2 C3 121.89(11) . .
C1 C2 H2 119.1 . .
C3 C2 H2 119.1 . .
C4 C3 C2 117.24(11) . .
C4 C3 C13 122.29(11) . .
C2 C3 C13 120.44(11) . .
C5 C4 C3 121.91(11) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C6 C5 C4 120.23(11) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C1 119.05(11) . .
C5 C6 C7 125.72(10) . .
C1 C6 C7 115.23(10) . .
C8 C7 C12 119.08(11) . .
C8 C7 C6 125.40(11) . .
C12 C7 C6 115.51(10) . .
C9 C8 C7 119.66(12) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C9 C10 122.78(12) . .
C8 C9 H9 118.6 . .
C10 C9 H9 118.6 . .
C9 C10 C11 117.07(12) . .
C9 C10 C17 119.15(12) . .
C11 C10 C17 123.78(12) . .
C12 C11 C10 121.54(12) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C11 C12 C7 119.85(11) . .
C11 C12 Si1 131.82(9) . .
C7 C12 Si1 108.22(8) . .
C16 C13 C3 112.11(11) . .
C16 C13 C15 108.15(13) . .
C3 C13 C15 109.53(11) . .
C16 C13 C14 107.78(12) . .
C3 C13 C14 110.87(11) . .
C15 C13 C14 108.29(12) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C10 C17 C18 109.05(12) . .
C10 C17 C20 112.65(12) . .
C18 C17 C20 108.63(13) . .
C10 C17 C19 109.70(12) . .
C18 C17 C19 109.70(14) . .
C20 C17 C19 107.07(13) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C26 120.03(10) . .
C22 C21 Si1 130.52(9) . .
C26 C21 Si1 109.33(8) . .
C21 C22 C23 121.39(10) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C24 C23 C22 117.36(10) . .
C24 C23 C33 120.15(10) . .
C22 C23 C33 122.34(10) . .
C25 C24 C23 122.43(11) . .
C25 C24 H24 118.8 . .
C23 C24 H24 118.8 . .
C24 C25 C26 119.65(11) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C25 C26 C21 119.10(10) . .
C25 C26 C27 125.71(10) . .
C21 C26 C27 115.06(10) . .
C28 C27 C32 119.35(10) . .
C28 C27 C26 125.62(10) . .
C32 C27 C26 114.94(10) . .
C27 C28 C29 120.08(11) . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 C30 121.79(11) . .
C28 C29 H29 119.1 . .
C30 C29 H29 119.1 . .
C29 C30 C31 117.45(11) . .
C29 C30 C37 122.10(11) . .
C31 C30 C37 120.38(10) . .
C32 C31 C30 121.78(11) . .
C32 C31 H31 119.1 . .
C30 C31 H31 119.1 . .
C31 C32 C27 119.48(10) . .
C31 C32 Si1 131.52(9) . .
C27 C32 Si1 108.90(8) . .
C23 C33 C36 107.54(10) . .
C23 C33 C35 111.07(10) . .
C36 C33 C35 108.90(10) . .
C23 C33 C34 112.47(10) . .
C36 C33 C34 108.32(10) . .
C35 C33 C34 108.45(10) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C30 C37 C38 111.82(11) . .
C30 C37 C40 110.70(11) . .
C38 C37 C40 108.35(10) . .
C30 C37 C39 108.59(10) . .
C38 C37 C39 108.34(12) . .
C40 C37 C39 108.97(12) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C46 119.98(11) . .
C42 C41 Si2 130.89(9) . .
C46 C41 Si2 109.12(9) . .
C41 C42 C43 121.53(11) . .
C41 C42 H42 119.2 . .
C43 C42 H42 119.2 . .
C44 C43 C42 117.24(11) . .
C44 C43 C47 119.84(11) . .
C42 C43 C47 122.83(11) . .
C45 C44 C43 122.23(11) . .
C45 C44 H44 118.9 . .
C43 C44 H44 118.9 . .
C44 C45 C46 120.11(11) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C45 C46 C41 118.89(11) . .
C45 C46 C51 125.62(11) . .
C41 C46 C51 115.46(10) . .
C48 C47 C43 112.39(10) . .
C48 C47 C49 107.73(11) . .
C43 C47 C49 110.62(11) . .
C48 C47 C50 108.94(11) . .
C43 C47 C50 108.34(11) . .
C49 C47 C50 108.76(11) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52 C51 C56 119.47(12) . .
C52 C51 C46 125.61(11) . .
C56 C51 C46 114.85(10) . .
C51 C52 C53 120.10(12) . .
C51 C52 H52 119.9 . .
C53 C52 H52 119.9 . .
C52 C53 C54 121.96(12) . .
C52 C53 H53 119.0 . .
C54 C53 H53 119.0 . .
C53 C54 C55 116.99(12) . .
C53 C54 C57 122.55(12) . .
C55 C54 C57 120.34(12) . .
C56 C55 C54 122.32(12) . .
C56 C55 H55 118.8 . .
C54 C55 H55 118.8 . .
C55 C56 C51 119.10(11) . .
C55 C56 Si2 131.69(9) . .
C51 C56 Si2 109.03(9) . .
C60 C57 C58 107.62(13) . .
C60 C57 C54 112.29(12) . .
C58 C57 C54 111.38(11) . .
C60 C57 C59 108.96(12) . .
C58 C57 C59 107.94(13) . .
C54 C57 C59 108.53(12) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C1S C2S O1S 111.8(5) . .
C1S C2S H2S1 109.3 . .
O1S C2S H2S1 109.3 . .
C1S C2S H2S2 109.3 . .
O1S C2S H2S2 109.3 . .
H2S1 C2S H2S2 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C21 1.8586(11) .
Si1 C1 1.8601(12) .
Si1 C12 1.8644(12) .
Si1 C32 1.8671(12) .
Si2 C41 1.8680(12) .
Si2 C41 1.8680(12) 2_655
Si2 C56 1.8724(13) .
Si2 C56 1.8725(13) 2_655
C1 C2 1.3880(16) .
C1 C6 1.4105(15) .
C2 C3 1.4018(16) .
C2 H2 0.9500 .
C3 C4 1.3953(17) .
C3 C13 1.5297(17) .
C4 C5 1.3899(17) .
C4 H4 0.9500 .
C5 C6 1.3895(16) .
C5 H5 0.9500 .
C6 C7 1.4804(16) .
C7 C8 1.3936(17) .
C7 C12 1.4097(16) .
C8 C9 1.3826(19) .
C8 H8 0.9500 .
C9 C10 1.3956(19) .
C9 H9 0.9500 .
C10 C11 1.3975(17) .
C10 C17 1.5293(18) .
C11 C12 1.3955(16) .
C11 H11 0.9500 .
C13 C16 1.5261(19) .
C13 C15 1.532(2) .
C13 C14 1.5344(19) .
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 C18 1.530(2) .
C17 C20 1.530(2) .
C17 C19 1.536(2) .
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 C22 1.3940(15) .
C21 C26 1.4066(15) .
C22 C23 1.3959(16) .
C22 H22 0.9500 .
C23 C24 1.3954(16) .
C23 C33 1.5282(16) .
C24 C25 1.3876(17) .
C24 H24 0.9500 .
C25 C26 1.3931(16) .
C25 H25 0.9500 .
C26 C27 1.4819(15) .
C27 C28 1.3879(15) .
C27 C32 1.4126(15) .
C28 C29 1.3921(16) .
C28 H28 0.9500 .
C29 C30 1.3976(17) .
C29 H29 0.9500 .
C30 C31 1.4011(16) .
C30 C37 1.5275(16) .
C31 C32 1.3908(16) .
C31 H31 0.9500 .
C33 C36 1.5332(17) .
C33 C35 1.5333(17) .
C33 C34 1.5333(17) .
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 C38 1.5300(18) .
C37 C40 1.5344(19) .
C37 C39 1.5362(19) .
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 C42 1.3938(17) .
C41 C46 1.4090(16) .
C42 C43 1.4008(16) .
C42 H42 0.9500 .
C43 C44 1.4000(17) .
C43 C47 1.5308(18) .
C44 C45 1.3833(18) .
C44 H44 0.9500 .
C45 C46 1.3964(17) .
C45 H45 0.9500 .
C46 C51 1.4785(17) .
C47 C48 1.5292(19) .
C47 C49 1.5333(18) .
C47 C50 1.5362(18) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.3864(17) .
C51 C56 1.4165(16) .
C52 C53 1.3913(19) .
C52 H52 0.9500 .
C53 C54 1.4003(19) .
C53 H53 0.9500 .
C54 C55 1.4027(18) .
C54 C57 1.5322(18) .
C55 C56 1.3886(18) .
C55 H55 0.9500 .
C57 C60 1.527(2) .
C57 C58 1.532(2) .
C57 C59 1.539(2) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
O1S C2S 1.473(5) .
O1S H1S 0.8400 .
C2S C1S 1.445(5) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
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
C21 Si1 C1 C2 -57.03(13) .
C12 Si1 C1 C2 -179.79(11) .
C32 Si1 C1 C2 52.37(13) .
C21 Si1 C1 C6 122.30(8) .
C12 Si1 C1 C6 -0.46(8) .
C32 Si1 C1 C6 -128.31(8) .
C6 C1 C2 C3 0.23(17) .
Si1 C1 C2 C3 179.49(9) .
C1 C2 C3 C4 0.38(17) .
C1 C2 C3 C13 178.51(11) .
C2 C3 C4 C5 -0.49(18) .
C13 C3 C4 C5 -178.59(12) .
C3 C4 C5 C6 -0.02(19) .
C4 C5 C6 C1 0.63(18) .
C4 C5 C6 C7 -178.31(12) .
C2 C1 C6 C5 -0.74(17) .
Si1 C1 C6 C5 179.84(9) .
C2 C1 C6 C7 178.31(10) .
Si1 C1 C6 C7 -1.11(12) .
C5 C6 C7 C8 3.0(2) .
C1 C6 C7 C8 -175.96(12) .
C5 C6 C7 C12 -178.23(11) .
C1 C6 C7 C12 2.80(15) .
C12 C7 C8 C9 -0.3(2) .
C6 C7 C8 C9 178.44(13) .
C7 C8 C9 C10 1.1(2) .
C8 C9 C10 C11 -0.8(2) .
C8 C9 C10 C17 178.89(13) .
C9 C10 C11 C12 -0.16(19) .
C17 C10 C11 C12 -179.88(12) .
C10 C11 C12 C7 0.92(18) .
C10 C11 C12 Si1 -174.73(10) .
C8 C7 C12 C11 -0.69(17) .
C6 C7 C12 C11 -179.53(10) .
C8 C7 C12 Si1 175.90(10) .
C6 C7 C12 Si1 -2.94(12) .
C21 Si1 C12 C11 54.90(13) .
C1 Si1 C12 C11 177.95(12) .
C32 Si1 C12 C11 -55.49(13) .
C21 Si1 C12 C7 -121.13(8) .
C1 Si1 C12 C7 1.92(9) .
C32 Si1 C12 C7 128.48(8) .
C4 C3 C13 C16 -15.04(18) .
C2 C3 C13 C16 166.92(13) .
C4 C3 C13 C15 105.01(14) .
C2 C3 C13 C15 -73.03(15) .
C4 C3 C13 C14 -135.55(13) .
C2 C3 C13 C14 46.41(16) .
C9 C10 C17 C18 -67.40(17) .
C11 C10 C17 C18 112.32(15) .
C9 C10 C17 C20 171.92(13) .
C11 C10 C17 C20 -8.37(19) .
C9 C10 C17 C19 52.77(18) .
C11 C10 C17 C19 -127.52(15) .
C1 Si1 C21 C22 -49.33(13) .
C12 Si1 C21 C22 59.66(12) .
C32 Si1 C21 C22 -173.89(11) .
C1 Si1 C21 C26 126.64(8) .
C12 Si1 C21 C26 -124.37(8) .
C32 Si1 C21 C26 2.08(9) .
C26 C21 C22 C23 -0.66(17) .
Si1 C21 C22 C23 174.95(9) .
C21 C22 C23 C24 1.74(17) .
C21 C22 C23 C33 -173.90(10) .
C22 C23 C24 C25 -1.24(18) .
C33 C23 C24 C25 174.50(11) .
C23 C24 C25 C26 -0.37(19) .
C24 C25 C26 C21 1.49(18) .
C24 C25 C26 C27 -174.13(11) .
C22 C21 C26 C25 -0.99(17) .
Si1 C21 C26 C25 -177.45(9) .
C22 C21 C26 C27 175.09(10) .
Si1 C21 C26 C27 -1.38(12) .
C25 C26 C27 C28 -1.38(19) .
C21 C26 C27 C28 -177.15(11) .
C25 C26 C27 C32 175.36(11) .
C21 C26 C27 C32 -0.42(14) .
C32 C27 C28 C29 -2.54(17) .
C26 C27 C28 C29 174.06(11) .
C27 C28 C29 C30 0.66(18) .
C28 C29 C30 C31 1.52(18) .
C28 C29 C30 C37 -175.49(11) .
C29 C30 C31 C32 -1.84(17) .
C37 C30 C31 C32 175.23(11) .
C30 C31 C32 C27 0.00(17) .
C30 C31 C32 Si1 -175.85(9) .
C28 C27 C32 C31 2.22(16) .
C26 C27 C32 C31 -174.73(10) .
C28 C27 C32 Si1 178.94(9) .
C26 C27 C32 Si1 1.98(12) .
C21 Si1 C32 C31 173.89(11) .
C1 Si1 C32 C31 50.58(13) .
C12 Si1 C32 C31 -62.54(13) .
C21 Si1 C32 C27 -2.29(8) .
C1 Si1 C32 C27 -125.60(8) .
C12 Si1 C32 C27 121.28(8) .
C24 C23 C33 C36 -78.40(14) .
C22 C23 C33 C36 97.12(13) .
C24 C23 C33 C35 40.67(15) .
C22 C23 C33 C35 -143.81(11) .
C24 C23 C33 C34 162.42(11) .
C22 C23 C33 C34 -22.05(16) .
C29 C30 C37 C38 -16.27(17) .
C31 C30 C37 C38 166.81(11) .
C29 C30 C37 C40 -137.19(12) .
C31 C30 C37 C40 45.89(15) .
C29 C30 C37 C39 103.22(14) .
C31 C30 C37 C39 -73.70(15) .
C41 Si2 C41 C42 55.37(11) 2_655
C56 Si2 C41 C42 -177.83(12) .
C56 Si2 C41 C42 -54.76(14) 2_655
C41 Si2 C41 C46 -125.83(9) 2_655
C56 Si2 C41 C46 0.98(9) .
C56 Si2 C41 C46 124.05(9) 2_655
C46 C41 C42 C43 -1.56(18) .
Si2 C41 C42 C43 177.14(9) .
C41 C42 C43 C44 1.50(17) .
C41 C42 C43 C47 -174.97(11) .
C42 C43 C44 C45 -0.30(18) .
C47 C43 C44 C45 176.28(11) .
C43 C44 C45 C46 -0.82(19) .
C44 C45 C46 C41 0.77(17) .
C44 C45 C46 C51 -177.03(11) .
C42 C41 C46 C45 0.40(17) .
Si2 C41 C46 C45 -178.56(9) .
C42 C41 C46 C51 178.41(10) .
Si2 C41 C46 C51 -0.55(13) .
C44 C43 C47 C48 176.86(11) .
C42 C43 C47 C48 -6.76(16) .
C44 C43 C47 C49 56.41(15) .
C42 C43 C47 C49 -127.21(13) .
C44 C43 C47 C50 -62.72(14) .
C42 C43 C47 C50 113.66(13) .
C45 C46 C51 C52 0.43(19) .
C41 C46 C51 C52 -177.43(12) .
C45 C46 C51 C56 177.46(11) .
C41 C46 C51 C56 -0.40(15) .
C56 C51 C52 C53 -1.94(18) .
C46 C51 C52 C53 174.97(12) .
C51 C52 C53 C54 -0.4(2) .
C52 C53 C54 C55 1.93(19) .
C52 C53 C54 C57 -173.95(12) .
C53 C54 C55 C56 -1.17(19) .
C57 C54 C55 C56 174.81(12) .
C54 C55 C56 C51 -1.08(18) .
C54 C55 C56 Si2 -175.64(10) .
C52 C51 C56 C55 2.65(17) .
C46 C51 C56 C55 -174.58(11) .
C52 C51 C56 Si2 178.35(9) .
C46 C51 C56 Si2 1.13(13) .
C41 Si2 C56 C55 173.78(12) .
C41 Si2 C56 C55 -63.22(14) 2_655
C56 Si2 C56 C55 46.95(11) 2_655
C41 Si2 C56 C51 -1.19(9) .
C41 Si2 C56 C51 121.80(9) 2_655
C56 Si2 C56 C51 -128.02(9) 2_655
C53 C54 C57 C60 -12.28(19) .
C55 C54 C57 C60 171.97(13) .
C53 C54 C57 C58 -133.07(14) .
C55 C54 C57 C58 51.18(17) .
C53 C54 C57 C59 108.23(15) .
C55 C54 C57 C59 -67.51(16) .
