#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/80/4028060.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_4028060
loop_
_publ_author_name
'Anirban Pradhan'
'Pierre Dechambenoit'
'Harald Bock'
'Fabien Durola'
_publ_contact_author
;
        Fabien Durola
        Centre de Recherche Paul Pascal
    115 avenue du Dr Schweitzer
        33600 PESSAC
    FRANCE
;
_publ_contact_author_email       durola@crpp-bordeaux.cnrs.fr
_publ_contact_author_fax         '(33)5 56 84 56 00'
_publ_contact_author_phone       '(33)5 56 84 56 27'
_publ_section_title
;
 Twisted Polycyclic Arenes by Intramolecular Scholl Reactions of
 C3-Symmetric Precursors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2266
_journal_page_last               2274
_journal_paper_doi               10.1021/jo3027752
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         '4(C63 H72 Si3), 2.5(C H2 Cl2) '
_chemical_formula_sum            'C254.5 H293 Cl5 O0 Si12'
_chemical_formula_weight         3866.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.090(15)
_cell_angle_beta                 105.275(15)
_cell_angle_gamma                111.548(14)
_cell_formula_units_Z            1
_cell_length_a                   15.6315(37)
_cell_length_b                   15.9006(37)
_cell_length_c                   26.6120(63)
_cell_measurement_reflns_used    7216
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      18.56
_cell_measurement_theta_min      2.25
_cell_volume                     5885(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  'WINGX (Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'AUTOSTRUCTURE (Bruker)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0940
_diffrn_reflns_av_sigmaI/netI    0.1297
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            79712
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         0.80
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_description       shunk
_exptl_crystal_F_000             2073
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1273
_refine_ls_number_reflns         21230
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.2036
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1345P)²+3.4046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2446
_refine_ls_wR_factor_ref         0.3041
_reflns_number_gt                9482
_reflns_number_total             21230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo3027752_si_002.cif
_cod_data_source_block           20
_cod_original_cell_volume        5885(2)
_cod_original_formula_sum        'C254.50 H293 Cl5 O0 Si12'
_cod_database_code               4028060
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C94 C 0.4268(5) 0.1360(5) 0.7442(2) 0.0824(19) Uani 1 1 d . A 1
H94A H 0.4302 0.1234 0.7095 0.124 Uiso 1 1 calc R A 1
H94B H 0.4591 0.2003 0.7557 0.124 Uiso 1 1 calc R A 1
H94C H 0.3606 0.1168 0.7436 0.124 Uiso 1 1 calc R A 1
C42 C 0.0300(4) 0.5872(4) 0.4099(2) 0.0818(18) Uani 1 1 d . B 1
H42A H 0.0385 0.6228 0.3815 0.123 Uiso 1 1 calc R B 1
H42B H 0.0015 0.6113 0.4313 0.123 Uiso 1 1 calc R B 1
H42C H -0.0113 0.5251 0.3959 0.123 Uiso 1 1 calc R B 1
C52 C 0.5125(6) 1.3551(5) 0.5582(3) 0.110(3) Uani 1 1 d . C 1
H52A H 0.4558 1.3516 0.5316 0.166 Uiso 1 1 calc R C 1
H52B H 0.5524 1.3366 0.5424 0.166 Uiso 1 1 calc R C 1
H52C H 0.5474 1.4167 0.5751 0.166 Uiso 1 1 calc R C 1
C101 C 0.7034(5) 0.3702(5) 0.8923(3) 0.105(2) Uani 1 1 d . D 1
H10A H 0.6656 0.3064 0.8809 0.158 Uiso 1 1 calc R D 1
H10B H 0.6903 0.3885 0.9231 0.158 Uiso 1 1 calc R D 1
H10C H 0.7705 0.3808 0.9004 0.158 Uiso 1 1 calc R D 1
C41 C 0.1237(5) 0.5262(4) 0.4997(3) 0.093(2) Uani 1 1 d . B 1
H41A H 0.0865 0.4633 0.4856 0.139 Uiso 1 1 calc R B 1
H41B H 0.0900 0.5476 0.5189 0.139 Uiso 1 1 calc R B 1
H41C H 0.1848 0.5321 0.5228 0.139 Uiso 1 1 calc R B 1
C53 C 0.4219(6) 1.3139(4) 0.6324(3) 0.117(3) Uani 1 1 d . C 1
H53A H 0.4550 1.3761 0.6486 0.175 Uiso 1 1 calc R C 1
H53B H 0.4134 1.2745 0.6591 0.175 Uiso 1 1 calc R C 1
H53C H 0.3602 1.3061 0.6092 0.175 Uiso 1 1 calc R C 1
C92 C 0.4189(6) -0.0351(5) 0.7659(3) 0.117(3) Uani 1 1 d . A 1
H92A H 0.4098 -0.0464 0.7289 0.175 Uiso 1 1 calc R A 1
H92B H 0.3574 -0.0538 0.7724 0.175 Uiso 1 1 calc R A 1
H92C H 0.4541 -0.0689 0.7845 0.175 Uiso 1 1 calc R A 1
C114 C -0.1007(5) 0.2629(6) 0.8179(3) 0.131(3) Uani 1 1 d . E 1
H11A H -0.1663 0.2563 0.8119 0.197 Uiso 1 1 calc R E 1
H11B H -0.0592 0.3154 0.8432 0.197 Uiso 1 1 calc R E 1
H11C H -0.0930 0.2095 0.8310 0.197 Uiso 1 1 calc R E 1
C102 C 0.7056(5) 0.4074(6) 0.7929(3) 0.121(3) Uani 1 1 d . D 1
H10D H 0.6854 0.4407 0.7657 0.181 Uiso 1 1 calc R D 1
H10E H 0.6745 0.3433 0.7808 0.181 Uiso 1 1 calc R D 1
H10F H 0.7740 0.4253 0.8018 0.181 Uiso 1 1 calc R D 1
C54 C 0.5887(5) 1.2961(5) 0.6460(3) 0.101(2) Uani 1 1 d . C 1
H54A H 0.6270 1.3584 0.6607 0.151 Uiso 1 1 calc R C 1
H54B H 0.6238 1.2729 0.6287 0.151 Uiso 1 1 calc R C 1
H54C H 0.5737 1.2604 0.6735 0.151 Uiso 1 1 calc R C 1
C103 C 0.7256(5) 0.5384(5) 0.8667(3) 0.116(3) Uani 1 1 d . D 1
H10G H 0.7941 0.5588 0.8740 0.173 Uiso 1 1 calc R D 1
H10H H 0.7102 0.5489 0.8982 0.173 Uiso 1 1 calc R D 1
H10I H 0.7018 0.5713 0.8404 0.173 Uiso 1 1 calc R D 1
C43 C 0.1951(5) 0.5504(5) 0.4102(3) 0.114(3) Uani 1 1 d . B 1
H43A H 0.2565 0.5536 0.4316 0.170 Uiso 1 1 calc R B 1
H43B H 0.2038 0.5865 0.3821 0.170 Uiso 1 1 calc R B 1
H43C H 0.1549 0.4882 0.3959 0.170 Uiso 1 1 calc R B 1
C93 C 0.5992(5) 0.1128(5) 0.7874(3) 0.111(3) Uani 1 1 d . A 1
H93A H 0.6306 0.0821 0.8118 0.167 Uiso 1 1 calc R A 1
H93B H 0.6308 0.1775 0.7979 0.167 Uiso 1 1 calc R A 1
H93C H 0.6024 0.0985 0.7529 0.167 Uiso 1 1 calc R A 1
C12 C 0.1741(6) 0.9956(5) 0.9065(3) 0.112(3) Uani 1 1 d . F 1
H12A H 0.1214 1.0154 0.8981 0.168 Uiso 1 1 calc R F 1
H12B H 0.2336 1.0475 0.9131 0.168 Uiso 1 1 calc R F 1
H12C H 0.1736 0.9649 0.9372 0.168 Uiso 1 1 calc R F 1
C33 C 0.4960(6) 0.6061(7) 0.6701(3) 0.137(3) Uani 1 1 d . G 1
H33A H 0.5454 0.5959 0.6589 0.205 Uiso 1 1 calc R G 1
H33B H 0.4596 0.5524 0.6826 0.205 Uiso 1 1 calc R G 1
H33C H 0.5249 0.6564 0.6977 0.205 Uiso 1 1 calc R G 1
C1 C 0.0977(8) 1.1120(7) 0.4489(3) 0.161(4) Uani 1 1 d . H 1
H1A H 0.0773 1.1271 0.4142 0.242 Uiso 1 1 calc R H 1
H1B H 0.0501 1.0560 0.4532 0.242 Uiso 1 1 calc R H 1
H1C H 0.1577 1.1049 0.4538 0.242 Uiso 1 1 calc R H 1
C113 C -0.1016(6) 0.3626(6) 0.7339(3) 0.126(3) Uani 1 1 d . E 1
H11D H -0.0856 0.3709 0.7014 0.188 Uiso 1 1 calc R E 1
H11E H -0.0665 0.4180 0.7578 0.188 Uiso 1 1 calc R E 1
H11F H -0.1693 0.3472 0.7274 0.188 Uiso 1 1 calc R E 1
C34 C 0.4751(8) 0.7083(7) 0.5912(5) 0.170(5) Uani 1 1 d . G 1
H34A H 0.5168 0.6918 0.5759 0.255 Uiso 1 1 calc R G 1
H34B H 0.5121 0.7630 0.6156 0.255 Uiso 1 1 calc R G 1
H34C H 0.4272 0.7187 0.5640 0.255 Uiso 1 1 calc R G 1
C32 C 0.3796(7) 0.5390(8) 0.5765(4) 0.195(5) Uani 1 1 d . G 1
H32A H 0.3498 0.5534 0.5432 0.292 Uiso 1 1 calc R G 1
H32B H 0.3325 0.4904 0.5872 0.292 Uiso 1 1 calc R G 1
H32C H 0.4300 0.5204 0.5733 0.292 Uiso 1 1 calc R G 1
C22 C -0.1879(7) 0.6711(7) 0.7613(5) 0.196(6) Uani 1 1 d . I 1
H22A H -0.2125 0.7097 0.7760 0.294 Uiso 1 1 calc R I 1
H22B H -0.1321 0.6701 0.7868 0.294 Uiso 1 1 calc R I 1
H22C H -0.2363 0.6104 0.7516 0.294 Uiso 1 1 calc R I 1
C74 C 0.2243(11) -0.0415(9) 1.0677(6) 0.239(8) Uani 1 1 d . J 1
H74A H 0.2871 0.0049 1.0726 0.359 Uiso 1 1 calc R J 1
H74B H 0.1932 -0.0615 1.0309 0.359 Uiso 1 1 calc R J 1
H74C H 0.2302 -0.0922 1.0852 0.359 Uiso 1 1 calc R J 1
C21 C -0.1440(7) 0.8224(8) 0.7113(5) 0.182(5) Uani 1 1 d . I 1
H21A H -0.2048 0.8269 0.7082 0.273 Uiso 1 1 calc R I 1
H21B H -0.1200 0.8485 0.6831 0.273 Uiso 1 1 calc R I 1
H21C H -0.0991 0.8549 0.7443 0.273 Uiso 1 1 calc R I 1
C3 C 0.0015(8) 1.2127(8) 0.4758(3) 0.176(5) Uani 1 1 d . H 1
H3A H 0.0035 1.2575 0.5013 0.264 Uiso 1 1 calc R H 1
H3B H -0.0506 1.1561 0.4746 0.264 Uiso 1 1 calc R H 1
H3C H -0.0079 1.2333 0.4419 0.264 Uiso 1 1 calc R H 1
C72 C 0.0445(7) -0.0748(6) 1.0797(5) 0.217(7) Uani 1 1 d . J 1
H72A H 0.0454 -0.1317 1.0907 0.325 Uiso 1 1 calc R J 1
H72B H 0.0145 -0.0831 1.0426 0.325 Uiso 1 1 calc R J 1
H72C H 0.0089 -0.0539 1.0978 0.325 Uiso 1 1 calc R J 1
C2 C 0.2069(10) 1.2937(8) 0.4969(4) 0.229(7) Uani 1 1 d . H 1
H2A H 0.2629 1.2801 0.5000 0.344 Uiso 1 1 calc R H 1
H2B H 0.2180 1.3350 0.5268 0.344 Uiso 1 1 calc R H 1
H2C H 0.1939 1.3213 0.4655 0.344 Uiso 1 1 calc R H 1
C112 C -0.1246(7) 0.1814(8) 0.7184(5) 0.205(6) Uani 1 1 d . E 1
H11G H -0.1115 0.1326 0.7350 0.307 Uiso 1 1 calc R E 1
H11H H -0.0999 0.1911 0.6887 0.307 Uiso 1 1 calc R E 1
H11I H -0.1927 0.1659 0.7070 0.307 Uiso 1 1 calc R E 1
C23 C -0.2462(6) 0.6535(11) 0.6513(4) 0.234(7) Uani 1 1 d . I 1
H23A H -0.2990 0.6077 0.6597 0.352 Uiso 1 1 calc R I 1
H23B H -0.2203 0.6252 0.6304 0.352 Uiso 1 1 calc R I 1
H23C H -0.2684 0.6957 0.6321 0.352 Uiso 1 1 calc R I 1
C73 C 0.2053(12) 0.0331(8) 1.1573(5) 0.266(9) Uani 1 1 d . J 1
H73A H 0.1764 0.0700 1.1695 0.399 Uiso 1 1 calc R J 1
H73B H 0.2731 0.0675 1.1644 0.399 Uiso 1 1 calc R J 1
H73C H 0.1951 -0.0202 1.1750 0.399 Uiso 1 1 calc R J 1
C130 C 0.0716(5) 0.8353(5) 0.8473(3) 0.101(2) Uani 1 1 d . F 1
H13A H 0.0738 0.8054 0.8784 0.152 Uiso 1 1 calc R F 1
H13B H 0.0705 0.7962 0.8191 0.152 Uiso 1 1 calc R F 1
H13C H 0.0146 0.8486 0.8379 0.152 Uiso 1 1 calc R F 1
Cl1 Cl 0.4564(3) 0.0036(4) 0.36468(14) 0.1882(19) Uani 0.75 1 d PDU K .
Cl3B Cl 0.5627 0.4550 0.0170 0.276(6) Uani 0.50 1 d PDU . 2
Cl3A Cl 0.5721 0.4956 -0.0166 0.230(4) Uani 0.50 1 d PDU . 1
Cl2A Cl 0.3521(9) 0.0757(7) 0.2956(4) 0.277(5) Uani 0.50 1 d PD K 1
Cl2B Cl 0.2984(18) 0.0550(13) 0.3560(7) 0.277(5) Uani 0.25 1 d PD K 2
C122 C 0.3692(13) 0.0242(13) 0.3413(8) 0.320(14) Uani 0.75 1 d PDU . .
C121 C 0.5249 0.5327 0.0172 0.248(11) Uani 0.50 1 d PDU . .
Si5 Si 0.14162(14) 0.59151(14) 0.44797(8) 0.0423(5) Uani 0.50 1 d P B 1
Si3 Si -0.15845(17) 0.71098(19) 0.70844(11) 0.0708(8) Uani 0.50 1 d P I 1
C8S C 0.15668(17) 0.00222(18) 1.09389(11) 0.0673(7) Uani 0.50 1 d P J 1
Si11 Si 0.67596(19) 0.42965(19) 0.84523(11) 0.0718(8) Uani 0.50 1 d P D 1
Si1 Si 0.1120(2) 1.19651(17) 0.49384(10) 0.0639(7) Uani 0.50 1 d P H 1
Si7 Si 0.1323(2) 0.57864(19) 0.90642(12) 0.0772(8) Uani 0.50 1 d P L 1
C4S C 0.4251(2) 0.6296(2) 0.62067(12) 0.0853(9) Uani 0.50 1 d P G 1
C2S C 0.1634(2) 0.9272(2) 0.85832(11) 0.0777(8) Uani 0.50 1 d P F 1
Si9 Si 0.5013(2) 0.2904(2) 1.16818(11) 0.0840(9) Uani 0.50 1 d P M 1
C6S C 0.4824(3) 1.2896(2) 0.60053(13) 0.0954(10) Uani 0.50 1 d P C 1
C12S C -0.07199(16) 0.27611(18) 0.76093(10) 0.0646(7) Uani 0.50 1 d P E 1
C10S C 0.48134(16) 0.07777(15) 0.78676(9) 0.0508(6) Uani 0.50 1 d P A 1
C3S C -0.15845(17) 0.71098(19) 0.70844(11) 0.0708(8) Uani 0.50 1 d P I 2
Si8 Si 0.15668(17) 0.00222(18) 1.09389(11) 0.0673(7) Uani 0.50 1 d P J 2
C11S C 0.67596(19) 0.42965(19) 0.84523(11) 0.0718(8) Uani 0.50 1 d P D 2
C1S C 0.1120(2) 1.19651(17) 0.49384(10) 0.0639(7) Uani 0.50 1 d P H 2
C7S C 0.1323(2) 0.57864(19) 0.90642(12) 0.0772(8) Uani 0.50 1 d P L 2
Si4 Si 0.4251(2) 0.6296(2) 0.62067(12) 0.0853(9) Uani 0.50 1 d P G 2
Si2 Si 0.1634(2) 0.9272(2) 0.85832(11) 0.0777(8) Uani 0.50 1 d P F 2
C9S C 0.5013(2) 0.2904(2) 1.16818(11) 0.0840(9) Uani 0.50 1 d P M 2
Si6 Si 0.4824(3) 1.2896(2) 0.60053(13) 0.0954(10) Uani 0.50 1 d P C 2
Si12 Si -0.07199(16) 0.27611(18) 0.76093(10) 0.0646(7) Uani 0.50 1 d P E 2
Si10 Si 0.48134(16) 0.07777(15) 0.78676(9) 0.0508(6) Uani 0.50 1 d P A 2
C5S C 0.14162(14) 0.59151(14) 0.44797(8) 0.0423(5) Uani 0.50 1 d P B 2
C117 C 0.3440(3) 0.2876(3) 0.88204(18) 0.0421(11) Uani 1 1 d . . .
C107 C 0.3527(3) 0.3616(3) 0.80120(19) 0.0455(12) Uani 1 1 d . . .
C118 C 0.2642(3) 0.3068(3) 0.88319(18) 0.0418(11) Uani 1 1 d . . .
C119 C 0.2099(3) 0.3238(3) 0.83274(19) 0.0440(12) Uani 1 1 d . . .
C58 C 0.2543(4) 0.9577(3) 0.59643(19) 0.0516(13) Uani 1 1 d . . .
C108 C 0.2532(3) 0.3490(3) 0.79212(19) 0.0461(12) Uani 1 1 d . . .
C38 C 0.2146(4) 0.8101(3) 0.62961(18) 0.0466(12) Uani 1 1 d . . .
C98 C 0.3773(3) 0.2367(3) 0.92090(18) 0.0444(12) Uani 1 1 d . . .
C116 C 0.3980(3) 0.3316(3) 0.84568(18) 0.0419(11) Uani 1 1 d . . .
C39 C 0.2361(4) 0.7292(3) 0.64077(18) 0.0489(12) Uani 1 1 d . . .
C77 C 0.2342(3) 0.2990(3) 0.92997(18) 0.0431(11) Uani 1 1 d . . .
C55 C 0.2106(4) 0.7409(3) 0.52178(19) 0.0498(13) Uani 1 1 d . B .
H55 H 0.1762 0.7004 0.5409 0.060 Uiso 1 1 calc R . .
C28 C 0.1863(4) 0.6665(3) 0.67010(18) 0.0489(12) Uani 1 1 d . I .
C59 C 0.3200(4) 1.0230(3) 0.57179(19) 0.0531(14) Uani 1 1 d . . .
C19 C 0.1570(4) 0.9712(3) 0.70958(19) 0.0524(13) Uani 1 1 d . . .
C75 C 0.1789(3) 0.4282(3) 0.9200(2) 0.0512(13) Uani 1 1 d . L .
H75 H 0.2101 0.4447 0.8943 0.061 Uiso 1 1 calc R . .
C56 C 0.2597(4) 0.8341(3) 0.54326(19) 0.0517(13) Uani 1 1 d . . .
C115 C 0.4972(3) 0.3534(3) 0.8585(2) 0.0507(13) Uani 1 1 d . D .
H115 H 0.5272 0.3372 0.8896 0.061 Uiso 1 1 calc R . .
C37 C 0.1660(4) 0.8357(3) 0.66077(19) 0.0491(13) Uani 1 1 d . . .
C67 C 0.1391(4) 0.3288(4) 0.9855(2) 0.0602(15) Uani 1 1 d . J .
C57 C 0.2478(4) 0.8683(3) 0.59182(18) 0.0502(13) Uani 1 1 d . . .
C96 C 0.4123(3) 0.2114(3) 1.0138(2) 0.0503(13) Uani 1 1 d . . .
C87 C 0.4760(3) 0.1719(3) 1.0070(2) 0.0535(13) Uani 1 1 d . . .
C36 C 0.0993(4) 0.7625(3) 0.68104(18) 0.0506(13) Uani 1 1 d . . .
C99 C 0.4318(3) 0.1819(3) 0.9120(2) 0.0453(12) Uani 1 1 d . . .
C97 C 0.3485(3) 0.2287(3) 0.96654(19) 0.0453(12) Uani 1 1 d . . .
C47 C 0.3063(4) 0.8949(3) 0.5125(2) 0.0580(14) Uani 1 1 d . C .
C109 C 0.1964(4) 0.3592(3) 0.7440(2) 0.0529(13) Uani 1 1 d . . .
H109 H 0.2242 0.3776 0.7172 0.063 Uiso 1 1 calc R . .
C20 C 0.1651(4) 0.9359(3) 0.7577(2) 0.0543(13) Uani 1 1 d . F .
H20 H 0.1734 0.8809 0.7595 0.065 Uiso 1 1 calc R . .
C110 C 0.1011(4) 0.3427(3) 0.7357(2) 0.0574(14) Uani 1 1 d . E .
H110 H 0.0666 0.3534 0.7040 0.069 Uiso 1 1 calc R . .
C78 C 0.2672(3) 0.2503(3) 0.96845(18) 0.0442(12) Uani 1 1 d . . .
C17 C 0.2043(4) 0.9838(3) 0.62812(19) 0.0504(13) Uani 1 1 d . . .
C111 C 0.0542(4) 0.3102(3) 0.7737(2) 0.0496(13) Uani 1 1 d . . .
C18 C 0.1723(4) 0.9278(3) 0.66482(19) 0.0483(13) Uani 1 1 d . . .
C91 C 0.4784(4) 0.1038(3) 0.8496(2) 0.0565(14) Uani 1 1 d . . .
C106 C 0.4085(4) 0.4046(3) 0.7683(2) 0.0597(15) Uani 1 1 d . . .
H106 H 0.3793 0.4226 0.7376 0.072 Uiso 1 1 calc R . .
C120 C 0.1105(3) 0.3017(3) 0.8215(2) 0.0477(12) Uani 1 1 d . E .
H120 H 0.0812 0.2803 0.8475 0.057 Uiso 1 1 calc R . .
C95 C 0.4207(4) 0.2461(4) 1.0641(2) 0.0563(14) Uani 1 1 d . M .
H95 H 0.3806 0.2756 1.0675 0.068 Uiso 1 1 calc R . .
C88 C 0.4774(3) 0.1477(3) 0.9544(2) 0.0524(13) Uani 1 1 d . A .
C100 C 0.4305(3) 0.1565(3) 0.8611(2) 0.0511(13) Uani 1 1 d . A .
H100 H 0.3955 0.1761 0.8333 0.061 Uiso 1 1 calc R . .
C48 C 0.3480(4) 0.9929(3) 0.5314(2) 0.0586(15) Uani 1 1 d . C .
C60 C 0.3652(4) 1.1166(3) 0.5922(2) 0.0590(14) Uani 1 1 d . C .
H60 H 0.3484 1.1363 0.6199 0.071 Uiso 1 1 calc R . .
C16 C 0.1736(4) 1.0613(3) 0.6193(2) 0.0547(14) Uani 1 1 d . . .
C35 C 0.0159(4) 0.7695(3) 0.6882(2) 0.0613(15) Uani 1 1 d . I .
H35 H 0.0069 0.8235 0.6823 0.074 Uiso 1 1 calc R . .
C7 C 0.1427(4) 1.0947(3) 0.6575(2) 0.0535(13) Uani 1 1 d . F .
C27 C 0.1095(4) 0.6789(3) 0.68595(19) 0.0501(13) Uani 1 1 d . I .
C8 C 0.1470(4) 1.0554(3) 0.7064(2) 0.0506(13) Uani 1 1 d . F .
C68 C 0.1479(4) 0.2531(4) 1.0136(2) 0.0578(14) Uani 1 1 d . J .
C105 C 0.5040(4) 0.4208(4) 0.7799(2) 0.0626(15) Uani 1 1 d . D .
H105 H 0.5375 0.4473 0.7564 0.075 Uiso 1 1 calc R . .
C76 C 0.1799(3) 0.3501(3) 0.94352(19) 0.0470(12) Uani 1 1 d . . .
C40 C 0.3128(4) 0.7183(3) 0.62796(18) 0.0517(13) Uani 1 1 d . G .
H40 H 0.3489 0.7631 0.6115 0.062 Uiso 1 1 calc R . .
C104 C 0.5529(4) 0.3984(3) 0.8266(2) 0.0540(13) Uani 1 1 d . . .
C44 C 0.2117(4) 0.7080(4) 0.47413(19) 0.0558(14) Uani 1 1 d . . .
C31 C 0.3381(4) 0.6440(3) 0.6386(2) 0.0557(13) Uani 1 1 d . . .
C51 C 0.4329(4) 1.1801(3) 0.5734(2) 0.0628(15) Uani 1 1 d . . .
C11 C 0.1615(4) 0.9782(3) 0.8030(2) 0.0546(14) Uani 1 1 d . . .
C4 C 0.1225(4) 1.1589(4) 0.5574(2) 0.0641(15) Uani 1 1 d . . .
C46 C 0.3077(5) 0.8605(4) 0.4640(2) 0.0750(18) Uani 1 1 d . . .
H46 H 0.3399 0.9002 0.4437 0.090 Uiso 1 1 calc R B .
C86 C 0.5392(4) 0.1616(4) 1.0531(2) 0.0655(16) Uani 1 1 d . . .
H86 H 0.5799 0.1326 1.0502 0.079 Uiso 1 1 calc R . .
C9 C 0.1429(4) 1.0979(4) 0.7519(2) 0.0627(15) Uani 1 1 d . . .
H9 H 0.1355 1.1533 0.7504 0.075 Uiso 1 1 calc R F .
C79 C 0.2114(3) 0.2150(3) 1.00574(19) 0.0511(13) Uani 1 1 d . . .
C90 C 0.5269(4) 0.0737(4) 0.8941(3) 0.0681(16) Uani 1 1 d . A .
H90 H 0.5610 0.0388 0.8888 0.082 Uiso 1 1 calc R . .
C64 C 0.1337(4) 0.4818(4) 0.9334(2) 0.0640(15) Uani 1 1 d . . .
C15 C 0.1605(4) 1.0929(3) 0.5698(2) 0.0591(14) Uani 1 1 d . H .
H15 H 0.1782 1.0683 0.5442 0.071 Uiso 1 1 calc R . .
C84 C 0.4849(4) 0.2396(4) 1.1093(2) 0.0614(15) Uani 1 1 d . . .
C5 C 0.0980(5) 1.1945(4) 0.5976(2) 0.0772(18) Uani 1 1 d . H .
H5 H 0.0755 1.2412 0.5918 0.093 Uiso 1 1 calc R . .
C45 C 0.2629(5) 0.7701(4) 0.4460(2) 0.0749(18) Uani 1 1 d . B .
H45 H 0.2666 0.7491 0.4141 0.090 Uiso 1 1 calc R . .
C29 C 0.2124(4) 0.5903(3) 0.6811(2) 0.0611(15) Uani 1 1 d . . .
H29 H 0.1798 0.5472 0.6997 0.073 Uiso 1 1 calc R G .
C6 C 0.1064(4) 1.1620(4) 0.6458(2) 0.0694(16) Uani 1 1 d . . .
H6 H 0.0872 1.1858 0.6711 0.083 Uiso 1 1 calc R H .
C10 C 0.1492(4) 1.0619(4) 0.7984(2) 0.0623(15) Uani 1 1 d . F .
H10 H 0.1453 1.0926 0.8272 0.075 Uiso 1 1 calc R . .
C80 C 0.2116(4) 0.1367(4) 1.02897(19) 0.0581(14) Uani 1 1 d . J .
H80 H 0.2510 0.1090 1.0218 0.070 Uiso 1 1 calc R . .
C24 C -0.0536(4) 0.7004(4) 0.7035(2) 0.0641(15) Uani 1 1 d . . .
C30 C 0.2840(4) 0.5792(4) 0.6649(2) 0.0663(16) Uani 1 1 d . G .
H30 H 0.2973 0.5274 0.6715 0.080 Uiso 1 1 calc R . .
C89 C 0.5259(4) 0.0934(4) 0.9445(2) 0.0652(15) Uani 1 1 d . . .
H89 H 0.5576 0.0706 0.9721 0.078 Uiso 1 1 calc R A .
C71 C 0.1564(4) 0.0978(4) 1.0621(2) 0.0695(17) Uani 1 1 d . . .
C66 C 0.0924(5) 0.3824(4) 0.9985(3) 0.0820(19) Uani 1 1 d . . .
H66 H 0.0623 0.3677 1.0247 0.098 Uiso 1 1 calc R L .
C26 C 0.0425(4) 0.6101(3) 0.7038(2) 0.0615(15) Uani 1 1 d . . .
H26 H 0.0509 0.5558 0.7095 0.074 Uiso 1 1 calc R I .
C50 C 0.4565(5) 1.1478(4) 0.5313(2) 0.0787(19) Uani 1 1 d . C .
H50 H 0.5001 1.1886 0.5167 0.094 Uiso 1 1 calc R . .
C69 C 0.0945(5) 0.2167(5) 1.0488(2) 0.085(2) Uani 1 1 d . . .
H69 H 0.0547 0.2438 1.0559 0.102 Uiso 1 1 calc R J .
C49 C 0.4161(5) 1.0569(4) 0.5117(2) 0.0784(19) Uani 1 1 d . . .
H49 H 0.4344 1.0374 0.4846 0.094 Uiso 1 1 calc R C .
C25 C -0.0350(5) 0.6208(4) 0.7131(2) 0.0694(17) Uani 1 1 d . I .
H25 H -0.0767 0.5743 0.7261 0.083 Uiso 1 1 calc R . .
C65 C 0.0903(5) 0.4552(5) 0.9736(3) 0.083(2) Uani 1 1 d . L .
H65 H 0.0587 0.4892 0.9835 0.100 Uiso 1 1 calc R . .
C14 C 0.2614(5) 0.9023(5) 0.8709(3) 0.099(2) Uani 1 1 d . F 1
H14A H 0.3167 0.9567 0.8731 0.148 Uiso 1 1 calc R F 1
H14B H 0.2539 0.8583 0.8431 0.148 Uiso 1 1 calc R F 1
H14C H 0.2698 0.8775 0.9036 0.148 Uiso 1 1 calc R F 1
C85 C 0.5420(4) 0.1931(4) 1.1018(2) 0.0695(16) Uani 1 1 d . M .
H85 H 0.5835 0.1834 1.1311 0.083 Uiso 1 1 calc R . .
C70 C 0.0994(5) 0.1432(5) 1.0727(3) 0.092(2) Uani 1 1 d . J .
H70 H 0.0646 0.1225 1.0966 0.110 Uiso 1 1 calc R . .
C61 C 0.0187(6) 0.5659(6) 0.8801(3) 0.129(3) Uani 1 1 d . L 1
H61A H 0.0164 0.6236 0.8715 0.193 Uiso 1 1 calc R L 1
H61B H -0.0169 0.5440 0.9048 0.193 Uiso 1 1 calc R L 1
H61C H -0.0091 0.5228 0.8488 0.193 Uiso 1 1 calc R L 1
C63 C 0.1870(7) 0.5901(6) 0.8591(3) 0.136(3) Uani 1 1 d . L 1
H63A H 0.1577 0.5349 0.8350 0.204 Uiso 1 1 calc R L 1
H63B H 0.2539 0.6023 0.8746 0.204 Uiso 1 1 calc R L 1
H63C H 0.1807 0.6398 0.8406 0.204 Uiso 1 1 calc R L 1
C81 C 0.4045(6) 0.3060(9) 1.1708(3) 0.200(6) Uani 1 1 d . M 1
H81A H 0.3514 0.2481 1.1641 0.300 Uiso 1 1 calc R M 1
H81B H 0.3901 0.3437 1.1448 0.300 Uiso 1 1 calc R M 1
H81C H 0.4152 0.3354 1.2050 0.300 Uiso 1 1 calc R M 1
C82 C 0.5335(15) 0.2399(10) 1.2145(4) 0.307(11) Uani 1 1 d . M 1
H82A H 0.5888 0.2292 1.2118 0.460 Uiso 1 1 calc R M 1
H82B H 0.4821 0.1827 1.2131 0.460 Uiso 1 1 calc R M 1
H82C H 0.5495 0.2767 1.2472 0.460 Uiso 1 1 calc R M 1
C62 C 0.1896(7) 0.6678(5) 0.9529(3) 0.142(3) Uani 1 1 d . L 1
H62A H 0.2549 0.6738 0.9676 0.213 Uiso 1 1 calc R L 1
H62B H 0.1581 0.6591 0.9800 0.213 Uiso 1 1 calc R L 1
H62C H 0.1888 0.7221 0.9379 0.213 Uiso 1 1 calc R L 1
C83 C 0.5876(10) 0.3900(7) 1.1784(5) 0.250(8) Uani 1 1 d . M 1
H83A H 0.5994 0.4186 1.2130 0.375 Uiso 1 1 calc R M 1
H83B H 0.5698 0.4269 1.1528 0.375 Uiso 1 1 calc R M 1
H83C H 0.6448 0.3834 1.1755 0.375 Uiso 1 1 calc R M 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'
Cl Cl 0.1484 0.1585 '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
C121 Cl3B C121 47.367(14) 2_665 .
C121 Cl3A C121 49.309(15) 2_665 .
Cl2B C122 Cl1 142.1(18) . .
Cl2B C122 Cl2A 82.9(11) . .
Cl1 C122 Cl2A 127.5(15) . .
C121 C121 Cl3A 70.653(17) 2_665 2_665
C121 C121 Cl3B 68.108(18) 2_665 2_665
Cl3A C121 Cl3B 44.988(14) 2_665 2_665
C121 C121 Cl3A 60.039(17) 2_665 .
Cl3A C121 Cl3A 130.692(16) 2_665 .
Cl3B C121 Cl3A 110.471(18) 2_665 .
C121 C121 Cl3B 64.524(17) 2_665 .
Cl3A C121 Cl3B 115.178(16) 2_665 .
Cl3B C121 Cl3B 132.632(13) 2_665 .
Cl3A C121 Cl3B 42.587(10) . .
C43 Si5 C42 110.4(4) . .
C43 Si5 C41 110.7(4) . .
C42 Si5 C41 108.3(3) . .
C43 Si5 C44 111.5(3) . .
C42 Si5 C44 106.4(3) . .
C41 Si5 C44 109.5(3) . .
C22 Si3 C21 108.4(5) . .
C22 Si3 C23 112.0(7) . .
C21 Si3 C23 108.1(7) . .
C22 Si3 C24 112.3(4) . .
C21 Si3 C24 109.9(4) . .
C23 Si3 C24 106.1(4) . .
C73 C8S C72 111.8(7) . .
C73 C8S C74 110.9(8) . .
C72 C8S C74 109.3(8) . .
C73 C8S C71 109.9(5) . .
C72 C8S C71 109.1(4) . .
C74 C8S C71 105.7(3) . .
C103 Si11 C101 110.6(4) . .
C103 Si11 C102 111.2(4) . .
C101 Si11 C102 111.7(4) . .
C103 Si11 C104 107.8(3) . .
C101 Si11 C104 107.9(3) . .
C102 Si11 C104 107.4(4) . .
C2 Si1 C1 113.5(6) . .
C2 Si1 C3 112.0(6) . .
C1 Si1 C3 105.3(5) . .
C2 Si1 C4 109.8(4) . .
C1 Si1 C4 110.1(3) . .
C3 Si1 C4 105.7(4) . .
C62 Si7 C61 110.9(5) . .
C62 Si7 C63 110.8(5) . .
C61 Si7 C63 109.4(5) . .
C62 Si7 C64 109.3(4) . .
C61 Si7 C64 108.6(4) . .
C63 Si7 C64 107.8(3) . .
C34 C4S C33 116.0(6) . .
C34 C4S C31 112.4(4) . .
C33 C4S C31 110.0(4) . .
C34 C4S C32 103.4(7) . .
C33 C4S C32 105.0(6) . .
C31 C4S C32 109.4(4) . .
C130 C2S C12 113.3(4) . .
C130 C2S C14 108.8(4) . .
C12 C2S C14 108.9(4) . .
C130 C2S C11 109.5(4) . .
C12 C2S C11 110.9(4) . .
C14 C2S C11 105.1(3) . .
C82 Si9 C83 105.1(9) . .
C82 Si9 C81 110.4(8) . .
C83 Si9 C81 107.4(7) . .
C82 Si9 C84 114.0(4) . .
C83 Si9 C84 109.0(5) . .
C81 Si9 C84 110.6(4) . .
C53 C6S C52 116.1(4) . .
C53 C6S C51 112.9(3) . .
C52 C6S C51 110.4(3) . .
C53 C6S C54 106.7(4) . .
C52 C6S C54 106.8(4) . .
C51 C6S C54 102.6(4) . .
C112 C12S C114 113.3(6) . .
C112 C12S C113 110.6(6) . .
C114 C12S C113 108.5(4) . .
C112 C12S C111 107.5(4) . .
C114 C12S C111 109.6(3) . .
C113 C12S C111 107.2(3) . .
C92 C10S C93 112.6(4) . .
C92 C10S C94 107.4(4) . .
C93 C10S C94 109.0(4) . .
C92 C10S C91 110.4(3) . .
C93 C10S C91 108.2(3) . .
C94 C10S C91 109.2(3) . .
C118 C117 C98 118.8(4) . .
C118 C117 C116 118.0(4) . .
C98 C117 C116 122.6(4) . .
C116 C107 C106 117.3(4) . .
C116 C107 C108 119.0(4) . .
C106 C107 C108 123.7(4) . .
C117 C118 C77 119.5(4) . .
C117 C118 C119 115.7(4) . .
C77 C118 C119 124.4(4) . .
C120 C119 C108 118.6(4) . .
C120 C119 C118 120.2(4) . .
C108 C119 C118 120.5(4) . .
C57 C58 C17 119.6(4) . .
C57 C58 C59 116.9(4) . .
C17 C58 C59 123.2(4) . .
C109 C108 C119 117.9(4) . .
C109 C108 C107 122.9(4) . .
C119 C108 C107 119.2(4) . .
C37 C38 C57 119.2(4) . .
C37 C38 C39 117.2(4) . .
C57 C38 C39 123.4(4) . .
C97 C98 C117 119.8(4) . .
C97 C98 C99 117.3(4) . .
C117 C98 C99 122.5(4) . .
C107 C116 C115 119.5(4) . .
C107 C116 C117 119.8(4) . .
C115 C116 C117 120.2(4) . .
C40 C39 C28 119.1(4) . .
C40 C39 C38 120.7(4) . .
C28 C39 C38 119.8(4) . .
C78 C77 C118 119.7(4) . .
C78 C77 C76 116.7(4) . .
C118 C77 C76 123.1(4) . .
C44 C55 C56 122.9(4) . .
C44 C55 H55 118.6 . .
C56 C55 H55 118.6 . .
C39 C28 C29 117.3(5) . .
C39 C28 C27 120.0(4) . .
C29 C28 C27 122.6(4) . .
C48 C59 C60 118.0(4) . .
C48 C59 C58 120.7(4) . .
C60 C59 C58 120.8(4) . .
C20 C19 C8 118.9(4) . .
C20 C19 C18 120.8(4) . .
C8 C19 C18 119.8(4) . .
C64 C75 C76 123.1(5) . .
C64 C75 H75 118.4 . .
C76 C75 H75 118.4 . .
C47 C56 C55 117.7(4) . .
C47 C56 C57 120.5(4) . .
C55 C56 C57 120.9(4) . .
C104 C115 C116 122.8(5) . .
C104 C115 H115 118.6 . .
C116 C115 H115 118.6 . .
C38 C37 C18 119.2(4) . .
C38 C37 C36 117.3(4) . .
C18 C37 C36 122.9(4) . .
C66 C67 C76 118.0(5) . .
C66 C67 C68 122.8(5) . .
C76 C67 C68 119.2(4) . .
C58 C57 C38 119.0(4) . .
C58 C57 C56 116.9(4) . .
C38 C57 C56 123.3(4) . .
C95 C96 C87 119.2(5) . .
C95 C96 C97 121.2(4) . .
C87 C96 C97 118.8(5) . .
C96 C87 C86 116.8(5) . .
C96 C87 C88 119.7(4) . .
C86 C87 C88 123.4(5) . .
C27 C36 C35 118.2(4) . .
C27 C36 C37 120.3(5) . .
C35 C36 C37 120.7(4) . .
C100 C99 C88 119.6(4) . .
C100 C99 C98 120.7(4) . .
C88 C99 C98 119.4(4) . .
C98 C97 C78 119.5(4) . .
C98 C97 C96 117.4(4) . .
C78 C97 C96 122.5(4) . .
C56 C47 C46 118.9(5) . .
C56 C47 C48 118.5(4) . .
C46 C47 C48 122.6(4) . .
C110 C109 C108 121.7(5) . .
C110 C109 H109 119.2 . .
C108 C109 H109 119.2 . .
C11 C20 C19 123.9(5) . .
C11 C20 H20 118.0 . .
C19 C20 H20 118.0 . .
C109 C110 C111 121.6(5) . .
C109 C110 H110 119.2 . .
C111 C110 H110 119.2 . .
C77 C78 C97 118.5(4) . .
C77 C78 C79 118.4(4) . .
C97 C78 C79 122.8(4) . .
C18 C17 C58 119.3(4) . .
C18 C17 C16 117.4(4) . .
C58 C17 C16 122.9(4) . .
C120 C111 C110 116.7(4) . .
C120 C111 C12S 121.0(4) . .
C110 C111 C12S 122.3(4) . .
C17 C18 C37 119.4(4) . .
C17 C18 C19 117.1(4) . .
C37 C18 C19 123.2(4) . .
C100 C91 C90 114.5(5) . .
C100 C91 C10S 123.4(4) . .
C90 C91 C10S 122.1(4) . .
C105 C106 C107 122.2(5) . .
C105 C106 H106 118.9 . .
C107 C106 H106 118.9 . .
C111 C120 C119 123.2(4) . .
C111 C120 H120 118.4 . .
C119 C120 H120 118.4 . .
C84 C95 C96 124.1(5) . .
C84 C95 H95 117.9 . .
C96 C95 H95 117.9 . .
C99 C88 C89 118.2(5) . .
C99 C88 C87 119.5(4) . .
C89 C88 C87 122.2(5) . .
C91 C100 C99 123.9(5) . .
C91 C100 H100 118.1 . .
C99 C100 H100 118.1 . .
C59 C48 C49 118.8(5) . .
C59 C48 C47 118.3(4) . .
C49 C48 C47 122.9(5) . .
C51 C60 C59 123.7(5) . .
C51 C60 H60 118.2 . .
C59 C60 H60 118.2 . .
C7 C16 C15 118.8(5) . .
C7 C16 C17 119.8(4) . .
C15 C16 C17 120.6(4) . .
C24 C35 C36 123.8(5) . .
C24 C35 H35 118.1 . .
C36 C35 H35 118.1 . .
C6 C7 C16 118.2(5) . .
C6 C7 C8 122.9(4) . .
C16 C7 C8 118.9(4) . .
C26 C27 C36 118.4(5) . .
C26 C27 C28 123.2(4) . .
C36 C27 C28 118.3(4) . .
C9 C8 C19 117.2(4) . .
C9 C8 C7 123.3(4) . .
C19 C8 C7 119.5(4) . .
C79 C68 C69 118.3(5) . .
C79 C68 C67 119.2(4) . .
C69 C68 C67 122.5(5) . .
C106 C105 C104 121.5(5) . .
C106 C105 H105 119.2 . .
C104 C105 H105 119.2 . .
C75 C76 C67 118.6(4) . .
C75 C76 C77 120.6(4) . .
C67 C76 C77 120.3(4) . .
C31 C40 C39 123.4(5) . .
C31 C40 H40 118.3 . .
C39 C40 H40 118.3 . .
C115 C104 C105 116.3(5) . .
C115 C104 Si11 121.6(4) . .
C105 C104 Si11 122.0(4) . .
C55 C44 C45 117.5(5) . .
C55 C44 Si5 120.0(4) . .
C45 C44 Si5 122.3(4) . .
C40 C31 C30 116.7(5) . .
C40 C31 C4S 122.8(4) . .
C30 C31 C4S 120.5(4) . .
C60 C51 C50 116.6(5) . .
C60 C51 C6S 119.9(4) . .
C50 C51 C6S 123.4(4) . .
C20 C11 C10 116.0(5) . .
C20 C11 C2S 121.0(4) . .
C10 C11 C2S 122.8(4) . .
C15 C4 C5 116.1(5) . .
C15 C4 Si1 119.7(4) . .
C5 C4 Si1 124.1(4) . .
C45 C46 C47 121.1(5) . .
C45 C46 H46 119.4 . .
C47 C46 H46 119.4 . .
C85 C86 C87 121.7(5) . .
C85 C86 H86 119.2 . .
C87 C86 H86 119.2 . .
C10 C9 C8 123.3(5) . .
C10 C9 H9 118.4 . .
C8 C9 H9 118.4 . .
C68 C79 C80 118.2(4) . .
C68 C79 C78 119.9(4) . .
C80 C79 C78 121.5(4) . .
C89 C90 C91 123.4(5) . .
C89 C90 H90 118.3 . .
C91 C90 H90 118.3 . .
C75 C64 C65 116.0(5) . .
C75 C64 Si7 124.6(4) . .
C65 C64 Si7 119.4(4) . .
C4 C15 C16 123.4(5) . .
C4 C15 H15 118.3 . .
C16 C15 H15 118.3 . .
C95 C84 C85 115.4(5) . .
C95 C84 Si9 123.2(5) . .
C85 C84 Si9 121.2(4) . .
C6 C5 C4 121.7(5) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C46 C45 C44 121.8(5) . .
C46 C45 H45 119.1 . .
C44 C45 H45 119.1 . .
C30 C29 C28 121.5(5) . .
C30 C29 H29 119.2 . .
C28 C29 H29 119.2 . .
C5 C6 C7 121.7(5) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C9 C10 C11 120.7(5) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C71 C80 C79 123.8(5) . .
C71 C80 H80 118.1 . .
C79 C80 H80 118.1 . .
C35 C24 C25 115.6(5) . .
C35 C24 Si3 121.7(4) . .
C25 C24 Si3 122.7(4) . .
C29 C30 C31 121.7(5) . .
C29 C30 H30 119.1 . .
C31 C30 H30 119.1 . .
C90 C89 C88 120.2(5) . .
C90 C89 H89 119.9 . .
C88 C89 H89 119.9 . .
C80 C71 C70 116.1(5) . .
C80 C71 C8S 125.8(5) . .
C70 C71 C8S 118.1(4) . .
C65 C66 C67 121.3(5) . .
C65 C66 H66 119.3 . .
C67 C66 H66 119.3 . .
C25 C26 C27 121.7(5) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C49 C50 C51 121.1(5) . .
C49 C50 H50 119.5 . .
C51 C50 H50 119.5 . .
C70 C69 C68 122.1(6) . .
C70 C69 H69 118.9 . .
C68 C69 H69 118.9 . .
C50 C49 C48 121.7(5) . .
C50 C49 H49 119.1 . .
C48 C49 H49 119.1 . .
C26 C25 C24 121.8(5) . .
C26 C25 H25 119.1 . .
C24 C25 H25 119.1 . .
C66 C65 C64 122.8(5) . .
C66 C65 H65 118.6 . .
C64 C65 H65 118.6 . .
C86 C85 C84 122.4(5) . .
C86 C85 H85 118.8 . .
C84 C85 H85 118.8 . .
C69 C70 C71 121.1(5) . .
C69 C70 H70 119.4 . .
C71 C70 H70 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C94 C10S 1.727(6) .
C94 H94A 0.9600 .
C94 H94B 0.9600 .
C94 H94C 0.9600 .
C42 Si5 1.748(6) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C52 C6S 1.594(7) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C101 Si11 1.645(7) .
C101 H10A 0.9600 .
C101 H10B 0.9600 .
C101 H10C 0.9600 .
C41 Si5 1.759(6) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C53 C6S 1.563(8) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C92 C10S 1.694(8) .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
C114 C12S 1.687(8) .
C114 H11A 0.9600 .
C114 H11B 0.9600 .
C114 H11C 0.9600 .
C102 Si11 1.648(7) .
C102 H10D 0.9600 .
C102 H10E 0.9600 .
C102 H10F 0.9600 .
C54 C6S 1.744(8) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C103 Si11 1.631(8) .
C103 H10G 0.9600 .
C103 H10H 0.9600 .
C103 H10I 0.9600 .
C43 Si5 1.719(8) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C93 C10S 1.713(8) .
C93 H93A 0.9600 .
C93 H93B 0.9600 .
C93 H93C 0.9600 .
C12 C2S 1.599(7) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C33 C4S 1.628(8) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C1 Si1 1.693(10) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C113 C12S 1.718(8) .
C113 H11D 0.9600 .
C113 H11E 0.9600 .
C113 H11F 0.9600 .
C34 C4S 1.560(8) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C32 C4S 1.644(9) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C22 Si3 1.659(9) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C74 C8S 1.731(9) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C21 Si3 1.699(11) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C3 Si1 1.782(9) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C72 C8S 1.665(10) .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C2 Si1 1.686(11) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C112 C12S 1.661(10) .
C112 H11G 0.9600 .
C112 H11H 0.9600 .
C112 H11I 0.9600 .
C23 Si3 1.719(10) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C73 C8S 1.637(13) .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C130 C2S 1.582(7) .
C130 H13A 0.9600 .
C130 H13B 0.9600 .
C130 H13C 0.9600 .
Cl1 C122 1.497(13) .
Cl3B C121 1.5130(3) 2_665
Cl3B C121 1.5551(3) .
Cl3A C121 1.4089(4) 2_665
Cl3A C121 1.5343(3) .
Cl2A C122 1.500(13) .
Cl2B C122 1.494(14) .
C121 C121 1.2330(4) 2_665
C121 Cl3A 1.4089(4) 2_665
C121 Cl3B 1.5129(3) 2_665
Si5 C44 1.781(6) .
Si3 C24 1.745(6) .
C8S C71 1.755(6) .
Si11 C104 1.726(6) .
Si1 C4 1.793(6) .
Si7 C62 1.661(9) .
Si7 C61 1.663(9) .
Si7 C63 1.677(7) .
Si7 C64 1.716(6) .
C4S C31 1.642(6) .
C2S C14 1.673(7) .
C2S C11 1.694(6) .
Si9 C82 1.558(10) .
Si9 C83 1.619(10) .
Si9 C81 1.640(9) .
Si9 C84 1.663(6) .
C6S C51 1.679(6) .
C12S C111 1.777(5) .
C10S C91 1.733(6) .
C117 C118 1.395(6) .
C117 C98 1.434(6) .
C117 C116 1.470(6) .
C107 C116 1.399(6) .
C107 C106 1.407(6) .
C107 C108 1.446(6) .
C118 C77 1.434(6) .
C118 C119 1.476(6) .
C119 C120 1.407(6) .
C119 C108 1.410(6) .
C58 C57 1.388(6) .
C58 C17 1.437(6) .
C58 C59 1.470(6) .
C108 C109 1.403(7) .
C38 C37 1.406(6) .
C38 C57 1.447(6) .
C38 C39 1.462(6) .
C98 C97 1.395(6) .
C98 C99 1.478(6) .
C116 C115 1.400(6) .
C39 C40 1.397(7) .
C39 C28 1.410(6) .
C77 C78 1.401(6) .
C77 C76 1.472(6) .
C55 C44 1.369(6) .
C55 C56 1.419(7) .
C55 H55 0.9300 .
C28 C29 1.425(7) .
C28 C27 1.449(7) .
C59 C48 1.399(6) .
C59 C60 1.415(7) .
C19 C20 1.402(6) .
C19 C8 1.405(6) .
C19 C18 1.480(6) .
C75 C64 1.384(6) .
C75 C76 1.404(6) .
C75 H75 0.9300 .
C56 C47 1.401(6) .
C56 C57 1.474(6) .
C115 C104 1.395(6) .
C115 H115 0.9300 .
C37 C18 1.431(6) .
C37 C36 1.471(6) .
C67 C66 1.399(7) .
C67 C76 1.414(6) .
C67 C68 1.460(7) .
C96 C95 1.394(7) .
C96 C87 1.402(7) .
C96 C97 1.485(6) .
C87 C86 1.412(7) .
C87 C88 1.453(7) .
C36 C27 1.401(6) .
C36 C35 1.408(7) .
C99 C100 1.398(6) .
C99 C88 1.401(6) .
C97 C78 1.444(6) .
C47 C46 1.403(7) .
C47 C48 1.468(7) .
C109 C110 1.369(7) .
C109 H109 0.9300 .
C20 C11 1.393(7) .
C20 H20 0.9300 .
C110 C111 1.400(7) .
C110 H110 0.9300 .
C78 C79 1.476(6) .
C17 C18 1.400(6) .
C17 C16 1.480(7) .
C111 C120 1.384(6) .
C91 C100 1.387(6) .
C91 C90 1.420(7) .
C106 C105 1.365(7) .
C106 H106 0.9300 .
C120 H120 0.9300 .
C95 C84 1.381(7) .
C95 H95 0.9300 .
C88 C89 1.403(7) .
C100 H100 0.9300 .
C48 C49 1.402(7) .
C60 C51 1.379(7) .
C60 H60 0.9300 .
C16 C7 1.406(6) .
C16 C15 1.408(7) .
C35 C24 1.388(7) .
C35 H35 0.9300 .
C7 C6 1.390(7) .
C7 C8 1.451(7) .
C27 C26 1.399(7) .
C8 C9 1.403(7) .
C68 C79 1.393(7) .
C68 C69 1.409(7) .
C105 C104 1.403(7) .
C105 H105 0.9300 .
C40 C31 1.389(6) .
C40 H40 0.9300 .
C44 C45 1.393(7) .
C31 C30 1.402(7) .
C51 C50 1.411(7) .
C11 C10 1.416(7) .
C4 C15 1.390(7) .
C4 C5 1.402(7) .
C46 C45 1.357(8) .
C46 H46 0.9300 .
C86 C85 1.364(8) .
C86 H86 0.9300 .
C9 C10 1.367(7) .
C9 H9 0.9300 .
C79 C80 1.403(7) .
C90 C89 1.378(7) .
C90 H90 0.9300 .
C64 C65 1.404(7) .
C15 H15 0.9300 .
C84 C85 1.398(8) .
C5 C6 1.384(7) .
C5 H5 0.9300 .
C45 H45 0.9300 .
C29 C30 1.367(7) .
C29 H29 0.9300 .
C6 H6 0.9300 .
C10 H10 0.9300 .
C80 C71 1.390(6) .
C80 H80 0.9300 .
C24 C25 1.414(8) .
C30 H30 0.9300 .
C89 H89 0.9300 .
C71 C70 1.411(8) .
C66 C65 1.351(8) .
C66 H66 0.9300 .
C26 C25 1.365(7) .
C26 H26 0.9300 .
C50 C49 1.373(8) .
C50 H50 0.9300 .
C69 C70 1.357(8) .
C69 H69 0.9300 .
C49 H49 0.9300 .
C25 H25 0.9300 .
C65 H65 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C85 H85 0.9300 .
C70 H70 0.9300 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
