#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/17/1501790.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_1501790
loop_
_publ_author_name
'Roll, Mark F.'
'Kampf, Jeffrey W.'
'Laine, Richard M.'
_publ_section_title
;
 Crystalline Hybrid Polyphenylene Macromolecules from
 Octaalkynylsilsesquioxanes, Crystal Structures, and a Potential Route to
 3-D Graphenes
;
_journal_issue                   9
_journal_name_full               Macromolecules
_journal_page_first              3425
_journal_paper_doi               10.1021/ma200081q
_journal_volume                  44
_journal_year                    2011
_chemical_formula_moiety
;

                         'C368 H296 O12 Si8, 9(C8 H10), C7 H8, (solvent)'

;
_chemical_formula_sum            'C447 H394 O12 Si8'
_chemical_formula_weight         6182.34
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.6146(19)
_cell_length_b                   32.6146(19)
_cell_length_c                   41.178(5)
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      20.60
_cell_measurement_theta_min      2.21
_cell_volume                     43802(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART-APEX'
_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      85(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            511019
_diffrn_reflns_theta_full        20.76
_diffrn_reflns_theta_max         20.76
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_correction_T_min  0.9764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

  Blessing, R. Acta Cryst. (1995) A51 33-38.

  Sheldrick, G.  SADABS (Version 2008/1) Bruker AXS area

  detector absorption and other corrections, University of

  Gottingen, Germany 2008.

;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             13136
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2514
_refine_ls_number_reflns         22627
_refine_ls_number_restraints     1717
_refine_ls_restrained_S_all      1.979
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.1193
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+2.1667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3056
_refine_ls_wR_factor_ref         0.3139
_reflns_number_gt                17779
_reflns_number_total             22627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma200081q_si_004.cif
_cod_data_source_block           whpb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 
;
_cod_original_sg_symbol_H-M      P4/n
_cod_database_code               1501790
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -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
Si1 Si 0.73659(4) 0.68440(3) 0.10021(3) 0.0393(3) Uani 1 1 d . . .
Si2 Si 0.73537(3) 0.68446(3) 0.17666(3) 0.0386(3) Uani 1 1 d . . .
Si3 Si 0.31402(3) 0.22969(3) 0.41933(3) 0.0361(3) Uani 1 1 d . . .
Si4 Si 0.31446(3) 0.23104(3) 0.34280(3) 0.0356(3) Uani 1 1 d . . .
O1 O 0.70236(8) 0.71890(8) 0.09180(7) 0.0473(9) Uani 1 1 d . . .
O2 O 0.73284(9) 0.67464(8) 0.13824(7) 0.0481(9) Uani 1 1 d . . .
O3 O 0.70185(8) 0.71965(8) 0.18508(7) 0.0471(9) Uani 1 1 d . . .
O4 O 0.30042(8) 0.27611(8) 0.42779(7) 0.0422(8) Uani 1 1 d . . .
O5 O 0.32440(8) 0.22714(8) 0.38101(6) 0.0403(8) Uani 1 1 d . . .
O6 O 0.30051(8) 0.27736(8) 0.33482(6) 0.0396(8) Uani 1 1 d . . .
C1 C 0.72413(12) 0.63796(12) 0.20006(11) 0.0426(13) Uani 1 1 d . . .
C2 C 0.74915(14) 0.62207(13) 0.22348(12) 0.0518(14) Uani 1 1 d . . .
H2A H 0.7747 0.6350 0.2277 0.062 Uiso 1 1 calc R . .
C3 C 0.73825(15) 0.58729(14) 0.24137(13) 0.0600(15) Uani 1 1 d . . .
H3B H 0.7565 0.5767 0.2573 0.072 Uiso 1 1 calc R . .
C4 C 0.70107(14) 0.56827(13) 0.23594(12) 0.0522(14) Uani 1 1 d . . .
C5 C 0.67586(15) 0.58377(15) 0.21236(14) 0.0672(17) Uani 1 1 d . . .
H5A H 0.6504 0.5707 0.2081 0.081 Uiso 1 1 calc R . .
C6 C 0.68681(14) 0.61812(14) 0.19454(12) 0.0583(15) Uani 1 1 d . . .
H6A H 0.6687 0.6283 0.1784 0.070 Uiso 1 1 calc R . .
C7 C 0.68739(14) 0.53280(14) 0.25621(12) 0.0556(15) Uani 1 1 d . . .
C8 C 0.70623(14) 0.49435(14) 0.25272(12) 0.0556(15) Uani 1 1 d . B .
C9 C 0.69196(14) 0.46088(14) 0.27036(12) 0.0551(15) Uani 1 1 d . . .
C10 C 0.65883(14) 0.46566(14) 0.29187(12) 0.0551(15) Uani 1 1 d . B .
C11 C 0.63995(15) 0.50434(15) 0.29616(13) 0.0634(16) Uani 1 1 d . . .
C12 C 0.65492(17) 0.53812(15) 0.27794(14) 0.0740(18) Uani 1 1 d . A .
C13 C 0.6236(3) 0.5718(3) 0.2728(4) 0.093(3) Uani 0.404(4) 1 d PDU A 1
C14 C 0.5837(3) 0.5710(4) 0.2616(4) 0.108(3) Uani 0.404(4) 1 d PDU A 1
H14 H 0.5723 0.5453 0.2557 0.130 Uiso 0.404(4) 1 calc PR A 1
C15 C 0.5590(4) 0.6059(3) 0.2584(5) 0.125(3) Uani 0.404(4) 1 d PDU A 1
H15 H 0.5313 0.6045 0.2512 0.150 Uiso 0.404(4) 1 calc PR A 1
C16 C 0.5776(4) 0.6425(4) 0.2666(5) 0.125(3) Uani 0.404(4) 1 d PDU A 1
H16 H 0.5631 0.6676 0.2641 0.150 Uiso 0.404(4) 1 calc PR A 1
C17 C 0.6164(4) 0.6428(4) 0.2780(4) 0.111(3) Uani 0.404(4) 1 d PDU A 1
H17 H 0.6279 0.6684 0.2843 0.133 Uiso 0.404(4) 1 calc PR A 1
C18 C 0.6405(4) 0.6081(3) 0.2811(4) 0.099(3) Uani 0.404(4) 1 d PDU A 1
H18 H 0.6679 0.6098 0.2888 0.119 Uiso 0.404(4) 1 calc PR A 1
C13A C 0.6415(2) 0.5832(2) 0.2864(2) 0.0536(19) Uani 0.596(4) 1 d PDU A 2
C14A C 0.6032(2) 0.5956(2) 0.2766(2) 0.061(2) Uani 0.596(4) 1 d PDU A 2
H14A H 0.5856 0.5762 0.2666 0.073 Uiso 0.596(4) 1 calc PR A 2
C15A C 0.5892(3) 0.6358(3) 0.2809(2) 0.079(2) Uani 0.596(4) 1 d PDU A 2
H15A H 0.5625 0.6439 0.2742 0.095 Uiso 0.596(4) 1 calc PR A 2
C16A C 0.6159(3) 0.6631(3) 0.2951(2) 0.088(2) Uani 0.596(4) 1 d PDU A 2
H16A H 0.6077 0.6908 0.2980 0.106 Uiso 0.596(4) 1 calc PR A 2
C17A C 0.6534(3) 0.6511(2) 0.3049(2) 0.086(2) Uani 0.596(4) 1 d PDU A 2
H17A H 0.6710 0.6704 0.3151 0.103 Uiso 0.596(4) 1 calc PR A 2
C18A C 0.6671(3) 0.6111(2) 0.3004(2) 0.070(2) Uani 0.596(4) 1 d PDU A 2
H18A H 0.6939 0.6034 0.3069 0.084 Uiso 0.596(4) 1 calc PR A 2
C19 C 0.60500(15) 0.50964(15) 0.31885(14) 0.0683(17) Uani 1 1 d . B .
C20 C 0.56889(17) 0.48671(18) 0.31527(14) 0.0816(19) Uani 1 1 d . . .
H20A H 0.5668 0.4672 0.2982 0.098 Uiso 1 1 calc R B .
C21 C 0.53575(17) 0.4921(2) 0.33663(15) 0.090(2) Uani 1 1 d . B .
H21A H 0.5113 0.4768 0.3335 0.108 Uiso 1 1 calc R . .
C22 C 0.53843(18) 0.5201(2) 0.36257(15) 0.085(2) Uani 1 1 d . . .
C23 C 0.57402(18) 0.54258(18) 0.36572(16) 0.088(2) Uani 1 1 d . B .
H23A H 0.5763 0.5619 0.3829 0.105 Uiso 1 1 calc R . .
C24 C 0.60636(18) 0.53771(17) 0.34443(15) 0.0810(19) Uani 1 1 d . . .
H24A H 0.6303 0.5539 0.3473 0.097 Uiso 1 1 calc R B .
C25 C 0.50255(19) 0.5252(2) 0.38453(17) 0.110(3) Uani 1 1 d . B .
H25A H 0.5117 0.5241 0.4072 0.165 Uiso 1 1 calc R . .
H25B H 0.4828 0.5031 0.3805 0.165 Uiso 1 1 calc R . .
H25C H 0.4895 0.5517 0.3803 0.165 Uiso 1 1 calc R . .
C26 C 0.64657(15) 0.42913(15) 0.31201(12) 0.0567(15) Uani 1 1 d . . .
C27 C 0.62082(15) 0.39881(15) 0.30049(13) 0.0653(16) Uani 1 1 d . B .
H27A H 0.6094 0.4012 0.2793 0.078 Uiso 1 1 calc R . .
C28 C 0.61137(16) 0.36478(16) 0.31957(13) 0.0687(17) Uani 1 1 d . . .
H28A H 0.5937 0.3442 0.3112 0.082 Uiso 1 1 calc R B .
C29 C 0.62726(15) 0.36055(14) 0.35038(12) 0.0561(15) Uani 1 1 d . B .
C30 C 0.65367(16) 0.39082(15) 0.36145(13) 0.0634(16) Uani 1 1 d . . .
H30A H 0.6657 0.3883 0.3824 0.076 Uiso 1 1 calc R B .
C31 C 0.66271(15) 0.42444(15) 0.34254(13) 0.0611(16) Uani 1 1 d . B .
H31A H 0.6806 0.4449 0.3509 0.073 Uiso 1 1 calc R . .
C32 C 0.61670(15) 0.32441(13) 0.37163(12) 0.0724(18) Uani 1 1 d . . .
H32A H 0.5973 0.3331 0.3885 0.109 Uiso 1 1 calc R B .
H32B H 0.6417 0.3139 0.3819 0.109 Uiso 1 1 calc R . .
H32C H 0.6042 0.3028 0.3584 0.109 Uiso 1 1 calc R . .
C33 C 0.7129(2) 0.41847(16) 0.2684(2) 0.116(3) Uani 0.396(9) 1 d PRDU B 1
C34 C 0.74591(17) 0.4079(2) 0.2890(2) 0.122(3) Uani 0.396(9) 1 d PRDU B 1
H34 H 0.7547 0.4267 0.3052 0.147 Uiso 0.396(9) 1 calc PR B 1
C35 C 0.76549(19) 0.37066(19) 0.2859(2) 0.126(3) Uani 0.396(9) 1 d PRDU B 1
H35 H 0.7875 0.3636 0.2999 0.151 Uiso 0.396(9) 1 calc PR B 1
C36 C 0.7526(2) 0.34372(16) 0.2621(2) 0.139(3) Uani 0.396(9) 1 d PRDU B 1
C37 C 0.7200(3) 0.35425(14) 0.24168(17) 0.135(3) Uani 0.396(9) 1 d PRDU B 1
H37 H 0.7114 0.3356 0.2253 0.163 Uiso 0.396(9) 1 calc PR B 1
C38 C 0.6999(3) 0.39184(13) 0.24499(16) 0.124(3) Uani 0.396(9) 1 d PRDU B 1
H38 H 0.6776 0.3987 0.2312 0.149 Uiso 0.396(9) 1 calc PR B 1
C39 C 0.76603(12) 0.30104(9) 0.25086(9) 0.162(4) Uani 0.396(9) 1 d PDU B 1
H39A H 0.7922 0.3031 0.2393 0.243 Uiso 0.396(9) 1 calc PR B 1
H39B H 0.7452 0.2896 0.2363 0.243 Uiso 0.396(9) 1 calc PR B 1
H39C H 0.7692 0.2831 0.2698 0.243 Uiso 0.396(9) 1 calc PR B 1
C33A C 0.71124(13) 0.42008(10) 0.26609(10) 0.0424(17) Uani 0.604(9) 1 d PRDU B
2
C34A C 0.74144(14) 0.40514(10) 0.28660(11) 0.0565(18) Uani 0.604(9) 1 d PRDU B
2
H34A H 0.7514 0.4217 0.3039 0.068 Uiso 0.604(9) 1 calc PR B 2
C35A C 0.75728(14) 0.36589(10) 0.28200(11) 0.0757(19) Uani 0.604(9) 1 d PRDU B
2
H35A H 0.7773 0.3553 0.2965 0.091 Uiso 0.604(9) 1 calc PR B 2
C36A C 0.74351(12) 0.34224(10) 0.25600(10) 0.0846(19) Uani 0.604(9) 1 d PRDU B
2
C37A C 0.71345(13) 0.35741(10) 0.23567(10) 0.082(2) Uani 0.604(9) 1 d PRDU B 2
H37A H 0.7037 0.3412 0.2181 0.098 Uiso 0.604(9) 1 calc PR B 2
C38A C 0.69735(13) 0.39634(10) 0.24081(10) 0.066(2) Uani 0.604(9) 1 d PRDU B 2
H38A H 0.6766 0.4066 0.2268 0.079 Uiso 0.604(9) 1 calc PR B 2
C39A C 0.7677(3) 0.3019(2) 0.2512(3) 0.128(3) Uani 0.604(9) 1 d PDU B 2
H39D H 0.7485 0.2795 0.2466 0.192 Uiso 0.604(9) 1 calc PR B 2
H39E H 0.7831 0.2956 0.2710 0.192 Uiso 0.604(9) 1 calc PR B 2
H39F H 0.7867 0.3049 0.2329 0.192 Uiso 0.604(9) 1 calc PR B 2
C40 C 0.74190(14) 0.48939(13) 0.23008(12) 0.0541(15) Uani 1 1 d . . .
C41 C 0.73737(16) 0.48963(16) 0.19619(13) 0.0652(16) Uani 1 1 d . B .
H41A H 0.7112 0.4943 0.1868 0.078 Uiso 1 1 calc R . .
C42 C 0.77119(16) 0.48310(16) 0.17648(14) 0.0698(17) Uani 1 1 d . . .
H42A H 0.7674 0.4829 0.1536 0.084 Uiso 1 1 calc R B .
C43 C 0.81064(16) 0.47677(15) 0.18871(13) 0.0631(16) Uani 1 1 d . B .
C44 C 0.81495(15) 0.47772(15) 0.22256(14) 0.0636(16) Uani 1 1 d . . .
H44A H 0.8414 0.4741 0.2319 0.076 Uiso 1 1 calc R B .
C45 C 0.78157(15) 0.48380(14) 0.24272(13) 0.0613(16) Uani 1 1 d . B .
H45A H 0.7855 0.4842 0.2656 0.074 Uiso 1 1 calc R . .
C46 C 0.84686(16) 0.46892(18) 0.16743(14) 0.0786(19) Uani 1 1 d . . .
H46A H 0.8375 0.4608 0.1458 0.118 Uiso 1 1 calc R B .
H46B H 0.8635 0.4469 0.1768 0.118 Uiso 1 1 calc R . .
H46C H 0.8634 0.4939 0.1658 0.118 Uiso 1 1 calc R . .
C47 C 0.72773(12) 0.63812(12) 0.07634(10) 0.0365(12) Uani 1 1 d . . .
C48 C 0.75015(13) 0.62922(13) 0.04872(11) 0.0464(13) Uani 1 1 d . . .
H48A H 0.7719 0.6469 0.0426 0.056 Uiso 1 1 calc R . .
C49 C 0.74158(13) 0.59484(13) 0.02962(12) 0.0463(13) Uani 1 1 d . . .
H49A H 0.7578 0.5892 0.0110 0.056 Uiso 1 1 calc R . .
C50 C 0.70982(12) 0.56928(12) 0.03781(11) 0.0424(13) Uani 1 1 d . . .
C51 C 0.68795(13) 0.57698(13) 0.06568(12) 0.0502(14) Uani 1 1 d . . .
H51A H 0.6664 0.5590 0.0718 0.060 Uiso 1 1 calc R . .
C52 C 0.69699(13) 0.61095(13) 0.08515(12) 0.0475(13) Uani 1 1 d . . .
H52A H 0.6819 0.6154 0.1046 0.057 Uiso 1 1 calc R . .
C53 C 0.69712(13) 0.53409(12) 0.01643(11) 0.0447(13) Uani 1 1 d . . .
C54 C 0.72147(13) 0.49890(13) 0.01303(11) 0.0472(13) Uani 1 1 d . . .
C55 C 0.70647(13) 0.46586(13) -0.00599(11) 0.0471(13) Uani 1 1 d . . .
C56 C 0.66799(13) 0.46903(13) -0.02146(11) 0.0468(13) Uani 1 1 d . . .
C57 C 0.64438(13) 0.50432(13) -0.01788(11) 0.0473(13) Uani 1 1 d . . .
C58 C 0.65894(13) 0.53701(13) 0.00108(12) 0.0478(14) Uani 1 1 d . . .
C59 C 0.63323(14) 0.57491(14) 0.00571(13) 0.0566(15) Uani 1 1 d . . .
C60 C 0.59658(15) 0.57277(15) 0.02240(13) 0.0637(16) Uani 1 1 d . . .
H60A H 0.5870 0.5471 0.0302 0.076 Uiso 1 1 calc R . .
C61 C 0.57378(17) 0.60806(16) 0.02778(17) 0.090(2) Uani 1 1 d . . .
H61A H 0.5489 0.6068 0.0397 0.108 Uiso 1 1 calc R . .
C62 C 0.58763(17) 0.64510(15) 0.01555(18) 0.093(2) Uani 1 1 d . . .
H62A H 0.5717 0.6692 0.0186 0.112 Uiso 1 1 calc R . .
C63 C 0.62364(16) 0.64740(16) -0.00074(16) 0.081(2) Uani 1 1 d . . .
H63A H 0.6332 0.6732 -0.0084 0.098 Uiso 1 1 calc R . .
C64 C 0.64646(15) 0.61277(14) -0.00625(13) 0.0601(16) Uani 1 1 d . . .
H64A H 0.6713 0.6145 -0.0182 0.072 Uiso 1 1 calc R . .
C65 C 0.60203(14) 0.50688(13) -0.03194(12) 0.0519(14) Uani 1 1 d . . .
C66 C 0.57211(14) 0.47916(14) -0.02231(12) 0.0534(14) Uani 1 1 d . . .
H66A H 0.5794 0.4567 -0.0088 0.064 Uiso 1 1 calc R . .
C67 C 0.53140(15) 0.48401(15) -0.03222(13) 0.0618(16) Uani 1 1 d . . .
H67A H 0.5113 0.4651 -0.0249 0.074 Uiso 1 1 calc R . .
C68 C 0.51981(15) 0.51570(16) -0.05243(13) 0.0659(16) Uani 1 1 d . . .
C69 C 0.55035(16) 0.54267(16) -0.06293(13) 0.0681(17) Uani 1 1 d . . .
H69A H 0.5435 0.5645 -0.0772 0.082 Uiso 1 1 calc R . .
C70 C 0.59029(16) 0.53796(15) -0.05281(13) 0.0657(17) Uani 1 1 d . . .
H70A H 0.6105 0.5567 -0.0604 0.079 Uiso 1 1 calc R . .
C71 C 0.47552(16) 0.5202(2) -0.06224(16) 0.092(2) Uani 1 1 d . . .
H71A H 0.4645 0.4933 -0.0683 0.138 Uiso 1 1 calc R . .
H71B H 0.4735 0.5389 -0.0808 0.138 Uiso 1 1 calc R . .
H71C H 0.4597 0.5313 -0.0440 0.138 Uiso 1 1 calc R . .
C72 C 0.65324(13) 0.43368(13) -0.04110(11) 0.0468(13) Uani 1 1 d . . .
C73 C 0.64335(13) 0.39657(13) -0.02606(12) 0.0488(14) Uani 1 1 d . . .
H73A H 0.6459 0.3942 -0.0032 0.059 Uiso 1 1 calc R . .
C74 C 0.63004(14) 0.36347(14) -0.04384(13) 0.0569(15) Uani 1 1 d . . .
H74A H 0.6230 0.3386 -0.0332 0.068 Uiso 1 1 calc R . .
C75 C 0.62682(14) 0.36660(14) -0.07776(13) 0.0595(15) Uani 1 1 d . . .
C76 C 0.63534(15) 0.40306(15) -0.09236(13) 0.0626(16) Uani 1 1 d . . .
H76A H 0.6325 0.4057 -0.1152 0.075 Uiso 1 1 calc R . .
C77 C 0.64803(14) 0.43619(14) -0.07420(12) 0.0557(15) Uani 1 1 d . . .
H77A H 0.6533 0.4615 -0.0848 0.067 Uiso 1 1 calc R . .
C78 C 0.61390(17) 0.32870(16) -0.09753(15) 0.0831(19) Uani 1 1 d . . .
H78A H 0.6045 0.3373 -0.1191 0.125 Uiso 1 1 calc R . .
H78B H 0.5916 0.3145 -0.0863 0.125 Uiso 1 1 calc R . .
H78C H 0.6374 0.3101 -0.0998 0.125 Uiso 1 1 calc R . .
C79 C 0.73017(13) 0.42730(13) -0.00891(13) 0.0518(14) Uani 1 1 d . . .
C80 C 0.73758(13) 0.40335(13) 0.01822(14) 0.0537(15) Uani 1 1 d . . .
H80A H 0.7276 0.4119 0.0388 0.064 Uiso 1 1 calc R . .
C81 C 0.75952(14) 0.36675(15) 0.01557(15) 0.0697(17) Uani 1 1 d . . .
H81A H 0.7646 0.3504 0.0342 0.084 Uiso 1 1 calc R . .
C82 C 0.77410(14) 0.35424(15) -0.01536(16) 0.0725(18) Uani 1 1 d . . .
C83 C 0.76628(16) 0.37829(16) -0.04212(15) 0.0704(17) Uani 1 1 d . . .
H83A H 0.7757 0.3697 -0.0629 0.084 Uiso 1 1 calc R . .
C84 C 0.74541(14) 0.41406(14) -0.03929(14) 0.0611(16) Uani 1 1 d . . .
H84A H 0.7410 0.4305 -0.0580 0.073 Uiso 1 1 calc R . .
C85 C 0.79803(18) 0.31362(16) -0.01680(19) 0.103(2) Uani 1 1 d . . .
H85A H 0.7801 0.2919 -0.0250 0.154 Uiso 1 1 calc R . .
H85B H 0.8076 0.3064 0.0050 0.154 Uiso 1 1 calc R . .
H85C H 0.8216 0.3167 -0.0313 0.154 Uiso 1 1 calc R . .
C86 C 0.76229(13) 0.49540(12) 0.02979(12) 0.0448(13) Uani 1 1 d . . .
C87 C 0.76666(13) 0.50182(13) 0.06255(12) 0.0481(14) Uani 1 1 d . . .
H87A H 0.7434 0.5094 0.0750 0.058 Uiso 1 1 calc R . .
C88 C 0.80385(14) 0.49755(13) 0.07771(12) 0.0525(14) Uani 1 1 d . . .
H88A H 0.8057 0.5023 0.1004 0.063 Uiso 1 1 calc R . .
C89 C 0.83901(14) 0.48633(13) 0.06057(13) 0.0532(14) Uani 1 1 d . . .
C90 C 0.83480(14) 0.47969(13) 0.02775(13) 0.0556(15) Uani 1 1 d . . .
H90A H 0.8581 0.4718 0.0154 0.067 Uiso 1 1 calc R . .
C91 C 0.79704(13) 0.48431(13) 0.01225(12) 0.0476(13) Uani 1 1 d . . .
H91A H 0.7950 0.4799 -0.0105 0.057 Uiso 1 1 calc R . .
C92 C 0.87982(14) 0.48097(15) 0.07774(13) 0.0642(16) Uani 1 1 d . . .
H92A H 0.9011 0.4745 0.0617 0.096 Uiso 1 1 calc R . .
H92B H 0.8777 0.4585 0.0935 0.096 Uiso 1 1 calc R . .
H92C H 0.8870 0.5064 0.0891 0.096 Uiso 1 1 calc R . .
C93 C 0.36008(13) 0.21811(13) 0.31908(10) 0.0404(12) Uani 1 1 d . . .
C94 C 0.38315(14) 0.24741(14) 0.30309(11) 0.0526(14) Uani 1 1 d . . .
H94A H 0.3745 0.2752 0.3035 0.063 Uiso 1 1 calc R . .
C95 C 0.41896(14) 0.23682(15) 0.28635(12) 0.0584(15) Uani 1 1 d . . .
H95A H 0.4338 0.2573 0.2749 0.070 Uiso 1 1 calc R . .
C96 C 0.43286(14) 0.19712(14) 0.28636(12) 0.0523(14) Uani 1 1 d . . .
C97 C 0.41015(14) 0.16737(14) 0.30171(12) 0.0536(14) Uani 1 1 d . . .
H97A H 0.4192 0.1397 0.3012 0.064 Uiso 1 1 calc R . .
C98 C 0.37441(14) 0.17720(14) 0.31791(11) 0.0498(14) Uani 1 1 d . . .
H98A H 0.3592 0.1562 0.3284 0.060 Uiso 1 1 calc R . .
C99 C 0.47349(14) 0.18645(15) 0.27083(12) 0.0556(15) Uani 1 1 d . . .
C100 C 0.50928(14) 0.20452(14) 0.28301(12) 0.0547(15) Uani 1 1 d . . .
C101 C 0.54715(14) 0.19581(15) 0.26798(12) 0.0551(15) Uani 1 1 d . . .
C102 C 0.54900(15) 0.16825(15) 0.24223(12) 0.0580(15) Uani 1 1 d . . .
C103 C 0.51308(14) 0.14878(15) 0.23084(12) 0.0575(15) Uani 1 1 d . . .
C104 C 0.47523(14) 0.15887(15) 0.24494(13) 0.0591(15) Uani 1 1 d . . .
C105 C 0.43683(15) 0.13900(18) 0.23242(14) 0.0696(17) Uani 1 1 d . D .
C106 C 0.42977(18) 0.0975(2) 0.23504(16) 0.091(2) Uani 1 1 d . . .
H10B H 0.4508 0.0807 0.2439 0.110 Uiso 1 1 calc R . .
C107 C 0.39414(19) 0.0795(3) 0.22553(19) 0.118(3) Uani 1 1 d D D .
H10C H 0.3906 0.0508 0.2282 0.142 Uiso 1 1 calc R . .
C108 C 0.3647(2) 0.1013(3) 0.2128(2) 0.154(4) Uani 1 1 d D . .
H10D H 0.3399 0.0884 0.2063 0.185 Uiso 0.50 1 calc PR C 1
C38B C 0.3238(5) 0.0864(5) 0.2042(4) 0.132(6) Uiso 0.50 1 d P D 2
H38B H 0.3251 0.0718 0.1834 0.199 Uiso 0.50 1 calc PR D 2
H38C H 0.3049 0.1096 0.2023 0.199 Uiso 0.50 1 calc PR D 2
H38D H 0.3140 0.0676 0.2211 0.199 Uiso 0.50 1 calc PR D 2
C109 C 0.3696(2) 0.1450(3) 0.2086(2) 0.139(3) Uani 1 1 d . D .
H10A H 0.3485 0.1613 0.1993 0.167 Uiso 1 1 calc R . .
C110 C 0.40672(19) 0.1626(2) 0.21868(17) 0.104(2) Uani 1 1 d . . .
H11I H 0.4110 0.1912 0.2160 0.125 Uiso 1 1 calc R D .
C111 C 0.51680(14) 0.11849(15) 0.20478(13) 0.0585(15) Uani 1 1 d . . .
C112 C 0.49974(16) 0.12496(17) 0.17403(14) 0.0723(18) Uani 1 1 d . . .
H11B H 0.4850 0.1495 0.1696 0.087 Uiso 1 1 calc R . .
C113 C 0.50454(17) 0.09459(19) 0.14918(14) 0.0789(19) Uani 1 1 d . . .
H11H H 0.4926 0.0986 0.1284 0.095 Uiso 1 1 calc R . .
C114 C 0.52705(16) 0.05878(17) 0.15580(14) 0.0707(17) Uani 1 1 d . . .
C115 C 0.54291(16) 0.05304(17) 0.18563(13) 0.0698(17) Uani 1 1 d . . .
H11C H 0.5573 0.0284 0.1904 0.084 Uiso 1 1 calc R . .
C116 C 0.53856(15) 0.08216(17) 0.20918(14) 0.0677(17) Uani 1 1 d . . .
H11D H 0.5510 0.0774 0.2297 0.081 Uiso 1 1 calc R . .
C117 C 0.53103(18) 0.0271(2) 0.12872(15) 0.093(2) Uani 1 1 d . . .
H11E H 0.5561 0.0111 0.1319 0.139 Uiso 1 1 calc R . .
H11F H 0.5323 0.0412 0.1077 0.139 Uiso 1 1 calc R . .
H11G H 0.5072 0.0088 0.1291 0.139 Uiso 1 1 calc R . .
C118 C 0.58969(14) 0.15892(15) 0.22666(13) 0.0577(15) Uani 1 1 d . . .
C119 C 0.61854(14) 0.13603(15) 0.24284(13) 0.0600(15) Uani 1 1 d . . .
H11A H 0.6130 0.1264 0.2642 0.072 Uiso 1 1 calc R . .
C120 C 0.65606(16) 0.12677(16) 0.22815(13) 0.0657(16) Uani 1 1 d . . .
H12A H 0.6757 0.1109 0.2396 0.079 Uiso 1 1 calc R . .
C121 C 0.66482(14) 0.14042(16) 0.19720(14) 0.0658(17) Uani 1 1 d . . .
C122 C 0.63551(15) 0.16280(17) 0.18088(13) 0.0688(17) Uani 1 1 d . . .
H12F H 0.6409 0.1719 0.1594 0.083 Uiso 1 1 calc R . .
C123 C 0.59810(15) 0.17231(16) 0.19548(13) 0.0645(16) Uani 1 1 d . . .
H12C H 0.5783 0.1880 0.1840 0.077 Uiso 1 1 calc R . .
C124 C 0.70607(15) 0.1311(2) 0.18093(15) 0.085(2) Uani 1 1 d . . .
H12G H 0.7214 0.1566 0.1779 0.128 Uiso 1 1 calc R . .
H12H H 0.7013 0.1181 0.1598 0.128 Uiso 1 1 calc R . .
H12I H 0.7219 0.1124 0.1947 0.128 Uiso 1 1 calc R . .
C125 C 0.58549(14) 0.21636(14) 0.28034(13) 0.0568(15) Uani 1 1 d . . .
C126 C 0.60504(14) 0.24596(14) 0.26186(13) 0.0581(15) Uani 1 1 d . . .
H12B H 0.5951 0.2527 0.2408 0.070 Uiso 1 1 calc R . .
C127 C 0.63953(17) 0.26572(16) 0.27446(14) 0.0724(18) Uani 1 1 d . . .
H12D H 0.6526 0.2863 0.2618 0.087 Uiso 1 1 calc R . .
C128 C 0.65551(15) 0.25644(16) 0.30486(13) 0.0637(16) Uani 1 1 d . . .
C129 C 0.63585(17) 0.22594(16) 0.32260(14) 0.0727(18) Uani 1 1 d . . .
H12E H 0.6465 0.2184 0.3432 0.087 Uiso 1 1 calc R . .
C130 C 0.60131(15) 0.20644(16) 0.31098(13) 0.0635(16) Uani 1 1 d . . .
H13D H 0.5882 0.1862 0.3238 0.076 Uiso 1 1 calc R . .
C131 C 0.69202(18) 0.27869(19) 0.31791(16) 0.090(2) Uani 1 1 d . . .
H13I H 0.6849 0.3075 0.3217 0.135 Uiso 1 1 calc R . .
H13J H 0.7145 0.2771 0.3022 0.135 Uiso 1 1 calc R . .
H13K H 0.7006 0.2661 0.3384 0.135 Uiso 1 1 calc R . .
C132 C 0.50722(14) 0.23000(16) 0.31256(13) 0.0619(16) Uani 1 1 d . F .
C133 C 0.51996(15) 0.27087(18) 0.31287(14) 0.0732(18) Uani 1 1 d . . .
H13E H 0.5303 0.2831 0.2936 0.088 Uiso 1 1 calc R . .
C134 C 0.51749(18) 0.2939(2) 0.34143(16) 0.090(2) Uani 1 1 d . F .
H13F H 0.5264 0.3217 0.3416 0.108 Uiso 1 1 calc R . .
C135 C 0.50184(18) 0.2761(2) 0.36960(15) 0.092(2) Uani 1 1 d D . .
H13L H 0.4993 0.2919 0.3889 0.111 Uiso 0.50 1 calc PR E 2
C136 C 0.49018(17) 0.2358(2) 0.36944(16) 0.086(2) Uani 1 1 d . F .
H13G H 0.4802 0.2234 0.3888 0.104 Uiso 1 1 calc R . .
C137 C 0.49280(15) 0.21308(19) 0.34131(13) 0.0688(17) Uani 1 1 d . . .
H13H H 0.4845 0.1851 0.3416 0.083 Uiso 1 1 calc R F .
C138 C 0.4982(4) 0.2997(4) 0.3990(3) 0.107(5) Uani 0.50 1 d PD F 1
H13A H 0.5218 0.2940 0.4131 0.161 Uiso 0.50 1 calc PR F 1
H13B H 0.4729 0.2921 0.4103 0.161 Uiso 0.50 1 calc PR F 1
H13C H 0.4976 0.3289 0.3936 0.161 Uiso 0.50 1 calc PR F 1
C139 C 0.35938(12) 0.21614(12) 0.44315(10) 0.0374(12) Uani 1 1 d . . .
C140 C 0.39885(14) 0.22146(16) 0.43130(12) 0.0566(15) Uani 1 1 d . . .
H14B H 0.4023 0.2281 0.4090 0.068 Uiso 1 1 calc R . .
C141 C 0.43334(14) 0.21758(15) 0.45044(11) 0.0556(15) Uani 1 1 d . . .
H14C H 0.4597 0.2218 0.4412 0.067 Uiso 1 1 calc R . .
C142 C 0.42968(12) 0.20767(13) 0.48284(11) 0.0421(13) Uani 1 1 d . . .
C143 C 0.39110(14) 0.19883(15) 0.49494(12) 0.0587(15) Uani 1 1 d . . .
H14E H 0.3881 0.1899 0.5168 0.070 Uiso 1 1 calc R . .
C144 C 0.35689(14) 0.20302(16) 0.47538(12) 0.0602(16) Uani 1 1 d . . .
H14D H 0.3307 0.1968 0.4842 0.072 Uiso 1 1 calc R . .
C145 C 0.46647(13) 0.21118(13) 0.50490(11) 0.0436(13) Uani 1 1 d . . .
C146 C 0.48738(12) 0.17700(13) 0.51677(10) 0.0408(12) Uani 1 1 d . . .
C147 C 0.52174(13) 0.18248(14) 0.53685(11) 0.0477(13) Uani 1 1 d . . .
C148 C 0.53539(12) 0.22223(13) 0.54477(11) 0.0428(13) Uani 1 1 d . . .
C149 C 0.51504(13) 0.25672(13) 0.53228(11) 0.0463(13) Uani 1 1 d . . .
C150 C 0.47982(13) 0.25079(13) 0.51277(11) 0.0478(13) Uani 1 1 d . . .
C151 C 0.45633(14) 0.28786(14) 0.50126(12) 0.0542(15) Uani 1 1 d . . .
C152 C 0.41836(16) 0.29677(16) 0.51539(13) 0.0666(17) Uani 1 1 d . . .
H15D H 0.4081 0.2796 0.5321 0.080 Uiso 1 1 calc R . .
C153 C 0.39579(17) 0.32973(16) 0.50556(15) 0.0776(19) Uani 1 1 d . . .
H15F H 0.3700 0.3351 0.5154 0.093 Uiso 1 1 calc R . .
C154 C 0.41016(16) 0.35496(16) 0.48173(15) 0.0752(18) Uani 1 1 d . . .
H15H H 0.3947 0.3782 0.4753 0.090 Uiso 1 1 calc R . .
C155 C 0.44735(17) 0.34658(16) 0.46698(15) 0.0790(19) Uani 1 1 d . . .
H15E H 0.4572 0.3637 0.4500 0.095 Uiso 1 1 calc R . .
C156 C 0.47013(15) 0.31311(15) 0.47707(13) 0.0663(17) Uani 1 1 d . . .
H15G H 0.4958 0.3076 0.4670 0.080 Uiso 1 1 calc R . .
C157 C 0.52997(14) 0.29879(14) 0.53901(12) 0.0521(14) Uani 1 1 d . . .
C158 C 0.56691(15) 0.31203(15) 0.52625(13) 0.0604(15) Uani 1 1 d . . .
H15C H 0.5827 0.2938 0.5133 0.072 Uiso 1 1 calc R . .
C159 C 0.58135(17) 0.35100(16) 0.53195(14) 0.0730(18) Uani 1 1 d . . .
H15B H 0.6070 0.3591 0.5230 0.088 Uiso 1 1 calc R . .
C160 C 0.55964(17) 0.37827(15) 0.55018(14) 0.0715(18) Uani 1 1 d . . .
C161 C 0.52287(18) 0.36522(17) 0.56344(15) 0.082(2) Uani 1 1 d . . .
H16I H 0.5074 0.3834 0.5767 0.098 Uiso 1 1 calc R . .
C162 C 0.50833(16) 0.32585(15) 0.55755(14) 0.0691(17) Uani 1 1 d . . .
H16H H 0.4828 0.3176 0.5666 0.083 Uiso 1 1 calc R . .
C163 C 0.5755(2) 0.42201(17) 0.55624(19) 0.108(3) Uani 1 1 d . . .
H16E H 0.6055 0.4222 0.5551 0.162 Uiso 1 1 calc R . .
H16F H 0.5668 0.4312 0.5778 0.162 Uiso 1 1 calc R . .
H16G H 0.5644 0.4405 0.5397 0.162 Uiso 1 1 calc R . .
C164 C 0.57136(13) 0.22927(13) 0.56607(12) 0.0481(14) Uani 1 1 d . . .
C165 C 0.61112(15) 0.21863(15) 0.55603(13) 0.0649(16) Uani 1 1 d . . .
H16B H 0.6151 0.2040 0.5363 0.078 Uiso 1 1 calc R . .
C166 C 0.64483(16) 0.22967(17) 0.57515(15) 0.0761(19) Uani 1 1 d . . .
H16J H 0.6717 0.2232 0.5679 0.091 Uiso 1 1 calc R . .
C167 C 0.63971(16) 0.24987(16) 0.60450(14) 0.0676(17) Uani 1 1 d . . .
C168 C 0.60052(16) 0.25917(15) 0.61437(13) 0.0642(16) Uani 1 1 d . . .
H16C H 0.5964 0.2728 0.6345 0.077 Uiso 1 1 calc R . .
C169 C 0.56735(15) 0.24897(14) 0.59555(12) 0.0552(15) Uani 1 1 d . . .
H16D H 0.5407 0.2557 0.6031 0.066 Uiso 1 1 calc R . .
C170 C 0.67685(19) 0.2622(2) 0.62470(17) 0.106(2) Uani 1 1 d . . .
H17J H 0.6775 0.2921 0.6270 0.158 Uiso 1 1 calc R . .
H17K H 0.7019 0.2529 0.6139 0.158 Uiso 1 1 calc R . .
H17L H 0.6750 0.2495 0.6462 0.158 Uiso 1 1 calc R . .
C171 C 0.54269(13) 0.14541(13) 0.55094(11) 0.0437(13) Uani 1 1 d . . .
C172 C 0.53451(15) 0.13344(15) 0.58235(12) 0.0595(15) Uani 1 1 d . . .
H17B H 0.5162 0.1492 0.5953 0.071 Uiso 1 1 calc R . .
C173 C 0.55285(15) 0.09825(15) 0.59546(14) 0.0633(16) Uani 1 1 d . . .
H17F H 0.5467 0.0904 0.6171 0.076 Uiso 1 1 calc R . .
C174 C 0.57936(15) 0.07509(14) 0.57755(12) 0.0550(15) Uani 1 1 d . . .
C175 C 0.58766(15) 0.08687(15) 0.54620(13) 0.0627(16) Uani 1 1 d . . .
H17D H 0.6063 0.0712 0.5336 0.075 Uiso 1 1 calc R . .
C176 C 0.56919(14) 0.12142(14) 0.53260(12) 0.0553(15) Uani 1 1 d . . .
H17E H 0.5748 0.1286 0.5107 0.066 Uiso 1 1 calc R . .
C177 C 0.59924(18) 0.03722(16) 0.59233(16) 0.085(2) Uani 1 1 d . . .
H17G H 0.6097 0.0439 0.6140 0.127 Uiso 1 1 calc R . .
H17H H 0.6219 0.0282 0.5785 0.127 Uiso 1 1 calc R . .
H17I H 0.5789 0.0152 0.5940 0.127 Uiso 1 1 calc R . .
C178 C 0.47363(13) 0.13454(14) 0.50878(11) 0.0450(13) Uani 1 1 d . . .
C179 C 0.45685(15) 0.10864(15) 0.53231(13) 0.0640(16) Uani 1 1 d . . .
H17C H 0.4522 0.1189 0.5536 0.077 Uiso 1 1 calc R . .
C180 C 0.44684(16) 0.06848(15) 0.52527(13) 0.0659(16) Uani 1 1 d . . .
H18D H 0.4352 0.0518 0.5418 0.079 Uiso 1 1 calc R . .
C181 C 0.45313(15) 0.05207(15) 0.49529(15) 0.0649(17) Uani 1 1 d . . .
C182 C 0.46895(14) 0.07705(16) 0.47136(14) 0.0660(17) Uani 1 1 d . . .
H18C H 0.4731 0.0664 0.4501 0.079 Uiso 1 1 calc R . .
C183 C 0.47900(14) 0.11795(15) 0.47807(13) 0.0595(16) Uani 1 1 d . . .
H18B H 0.4897 0.1347 0.4612 0.071 Uiso 1 1 calc R . .
C184 C 0.44321(18) 0.00745(15) 0.48788(17) 0.088(2) Uani 1 1 d . . .
H18E H 0.4602 -0.0104 0.5015 0.132 Uiso 1 1 calc R . .
H18F H 0.4488 0.0018 0.4649 0.132 Uiso 1 1 calc R . .
H18G H 0.4142 0.0022 0.4925 0.132 Uiso 1 1 calc R . .
C185 C 0.7366(3) 0.2553(4) 0.1523(2) 0.118(7) Uani 0.50 1 d PD G -1
H18H H 0.7499 0.2639 0.1716 0.142 Uiso 0.50 1 calc PR G -1
C186 C 0.6937(3) 0.2526(3) 0.1505(2) 0.081(3) Uani 0.50 1 d PDU G -1
C187 C 0.6776(3) 0.2392(3) 0.1222(2) 0.086(2) Uani 0.50 1 d PDU G -1
H18J H 0.6486 0.2380 0.1204 0.103 Uiso 0.50 1 calc PR G -1
C188 C 0.6991(3) 0.2278(3) 0.0971(2) 0.101(2) Uani 0.50 1 d PDU G -1
H18K H 0.6858 0.2172 0.0784 0.121 Uiso 0.50 1 calc PR G -1
C189 C 0.7404(3) 0.2312(4) 0.0979(2) 0.114(3) Uani 0.50 1 d PDU G -1
H18I H 0.7566 0.2239 0.0796 0.137 Uiso 0.50 1 calc PR G -1
C190 C 0.7581(4) 0.2451(6) 0.1255(2) 0.127(4) Uani 0.50 1 d PDU G -1
H19A H 0.7871 0.2479 0.1261 0.153 Uiso 0.50 1 calc PR G -1
C191 C 0.6676(5) 0.2636(4) 0.1807(3) 0.113(4) Uani 0.50 1 d PU G -1
H19B H 0.6385 0.2622 0.1751 0.170 Uiso 0.50 1 calc PR G -1
H19C H 0.6744 0.2914 0.1879 0.170 Uiso 0.50 1 calc PR G -1
H19D H 0.6735 0.2441 0.1982 0.170 Uiso 0.50 1 calc PR G -1
C192 C 0.5982(2) 0.0981(2) 0.34957(19) 0.0598(17) Uani 0.50 1 d PDU . .
C193 C 0.6089(3) 0.0635(2) 0.3315(2) 0.0693(19) Uani 0.50 1 d PDU . .
H19E H 0.6353 0.0513 0.3335 0.083 Uiso 0.50 1 calc PR . .
C194 C 0.5791(2) 0.0470(2) 0.3101(2) 0.0654(18) Uani 0.50 1 d PDU . .
C195 C 0.5436(2) 0.0659(2) 0.3066(2) 0.0585(18) Uani 0.50 1 d PDU . .
H19G H 0.5252 0.0556 0.2907 0.070 Uiso 0.50 1 calc PR . .
C196 C 0.5317(3) 0.0989(3) 0.3238(2) 0.0680(19) Uani 0.50 1 d PDU . .
H19H H 0.5055 0.1113 0.3218 0.082 Uiso 0.50 1 calc PR . .
C197 C 0.5609(2) 0.1119(3) 0.3438(2) 0.0608(19) Uani 0.50 1 d PDU . .
H19I H 0.5535 0.1354 0.3563 0.073 Uiso 0.50 1 calc PR . .
C198 C 0.5897(4) 0.0108(3) 0.2914(3) 0.090(2) Uani 0.50 1 d PDU . .
H19J H 0.5738 -0.0127 0.2992 0.135 Uiso 0.50 1 calc PR . .
H19K H 0.6190 0.0050 0.2939 0.135 Uiso 0.50 1 calc PR . .
H19L H 0.5836 0.0157 0.2684 0.135 Uiso 0.50 1 calc PR . .
C199 C 0.6281(2) 0.1194(3) 0.3720(2) 0.056(2) Uani 0.50 1 d PDU . .
H19M H 0.6499 0.1323 0.3592 0.085 Uiso 0.50 1 calc PR . .
H19N H 0.6402 0.0993 0.3869 0.085 Uiso 0.50 1 calc PR . .
H19O H 0.6136 0.1405 0.3846 0.085 Uiso 0.50 1 calc PR . .
C200 C 0.2198(3) 0.5439(3) 0.16084(19) 0.0763(16) Uani 0.50 1 d PDU . .
C201 C 0.1880(3) 0.5584(3) 0.18183(18) 0.0711(15) Uani 0.50 1 d PDU . .
H20B H 0.1707 0.5804 0.1753 0.085 Uiso 0.50 1 calc PR . .
C202 C 0.1830(2) 0.5401(2) 0.21135(18) 0.0632(15) Uani 0.50 1 d PDU . .
C203 C 0.2077(3) 0.5100(3) 0.2197(2) 0.0809(17) Uani 0.50 1 d PDU . .
H20C H 0.2029 0.4968 0.2399 0.097 Uiso 0.50 1 calc PR . .
C204 C 0.2394(3) 0.4967(3) 0.2013(2) 0.0833(18) Uani 0.50 1 d PDU . .
H20D H 0.2579 0.4762 0.2086 0.100 Uiso 0.50 1 calc PR . .
C205 C 0.2429(3) 0.5141(2) 0.1722(2) 0.0669(16) Uani 0.50 1 d PDU . .
H20E H 0.2640 0.5041 0.1584 0.080 Uiso 0.50 1 calc PR . .
C206 C 0.1489(3) 0.5560(3) 0.2321(2) 0.076(2) Uani 0.50 1 d PDU . .
H20F H 0.1265 0.5359 0.2326 0.113 Uiso 0.50 1 calc PR . .
H20G H 0.1387 0.5818 0.2230 0.113 Uiso 0.50 1 calc PR . .
H20H H 0.1590 0.5607 0.2542 0.113 Uiso 0.50 1 calc PR . .
C207 C 0.2264(5) 0.5648(4) 0.1294(2) 0.119(3) Uani 0.50 1 d PDU . .
H20I H 0.2433 0.5474 0.1153 0.179 Uiso 0.50 1 calc PR . .
H20J H 0.2404 0.5910 0.1331 0.179 Uiso 0.50 1 calc PR . .
H20K H 0.1999 0.5698 0.1190 0.179 Uiso 0.50 1 calc PR . .
C208 C 0.0514(2) 0.19479(18) 0.63626(16) 0.0390(14) Uani 0.50 1 d PDU . .
C209 C 0.0659(2) 0.22407(17) 0.61366(17) 0.0337(13) Uani 0.50 1 d PDU . .
H20L H 0.0821 0.2154 0.5958 0.040 Uiso 0.50 1 calc PR . .
C210 C 0.05663(19) 0.26523(17) 0.61735(14) 0.0192(12) Uani 0.50 1 d PDU . .
C211 C 0.03412(19) 0.27621(19) 0.64288(14) 0.0218(13) Uani 0.50 1 d PDU . .
H21B H 0.0272 0.3043 0.6455 0.026 Uiso 0.50 1 calc PR . .
C212 C 0.0207(2) 0.24860(18) 0.66538(16) 0.0254(13) Uani 0.50 1 d PDU . .
H21C H 0.0055 0.2576 0.6837 0.030 Uiso 0.50 1 calc PR . .
C213 C 0.0291(2) 0.20885(19) 0.66140(17) 0.0353(13) Uani 0.50 1 d PDU . .
H21D H 0.0189 0.1898 0.6769 0.042 Uiso 0.50 1 calc PR . .
C214 C 0.0712(2) 0.2954(2) 0.59255(16) 0.0266(13) Uani 0.50 1 d PDU . .
H21E H 0.0534 0.2942 0.5734 0.040 Uiso 0.50 1 calc PR . .
H21F H 0.0994 0.2887 0.5862 0.040 Uiso 0.50 1 calc PR . .
H21G H 0.0705 0.3231 0.6018 0.040 Uiso 0.50 1 calc PR . .
C215 C 0.0612(3) 0.1502(2) 0.6313(2) 0.0522(15) Uani 0.50 1 d PDU . .
H21H H 0.0815 0.1414 0.6474 0.078 Uiso 0.50 1 calc PR . .
H21I H 0.0722 0.1462 0.6094 0.078 Uiso 0.50 1 calc PR . .
H21J H 0.0361 0.1339 0.6338 0.078 Uiso 0.50 1 calc PR . .
C216 C 0.67054(19) 0.2019(2) 0.46617(17) 0.0402(12) Uani 0.50 1 d PDU . .
C217 C 0.62794(18) 0.1974(2) 0.46671(19) 0.0406(13) Uani 0.50 1 d PDU . .
H21K H 0.6161 0.1807 0.4831 0.049 Uiso 0.50 1 calc PR . .
C218 C 0.60218(18) 0.2160(2) 0.44448(16) 0.0343(13) Uani 0.50 1 d PDU . .
C219 C 0.6207(2) 0.2356(2) 0.4201(2) 0.0502(15) Uani 0.50 1 d PDU . .
H21L H 0.6044 0.2471 0.4033 0.060 Uiso 0.50 1 calc PR . .
C220 C 0.6626(2) 0.2397(3) 0.4183(2) 0.0546(15) Uani 0.50 1 d PDU . .
H22A H 0.6750 0.2541 0.4008 0.065 Uiso 0.50 1 calc PR . .
C221 C 0.6861(2) 0.2228(2) 0.44211(18) 0.0516(14) Uani 0.50 1 d PDU . .
H22B H 0.7150 0.2264 0.4412 0.062 Uiso 0.50 1 calc PR . .
C222 C 0.55743(19) 0.2091(3) 0.4450(2) 0.0443(19) Uani 0.50 1 d PDU . .
H22C H 0.5432 0.2349 0.4401 0.066 Uiso 0.50 1 calc PR . .
H22D H 0.5492 0.1994 0.4665 0.066 Uiso 0.50 1 calc PR . .
H22E H 0.5502 0.1886 0.4286 0.066 Uiso 0.50 1 calc PR . .
C223 C 0.6964(2) 0.1826(3) 0.49362(19) 0.0491(18) Uani 0.50 1 d PDU . .
H22F H 0.7155 0.1625 0.4843 0.074 Uiso 0.50 1 calc PR . .
H22G H 0.6782 0.1688 0.5091 0.074 Uiso 0.50 1 calc PR . .
H22H H 0.7119 0.2041 0.5048 0.074 Uiso 0.50 1 calc PR . .
C224 C 0.5884(3) 0.6535(2) 0.14424(17) 0.0395(14) Uani 0.50 1 d PDU . .
C225 C 0.5915(2) 0.61735(19) 0.12579(17) 0.0392(14) Uani 0.50 1 d PDU . .
H22I H 0.5977 0.6179 0.1033 0.047 Uiso 0.50 1 calc PR . .
C226 C 0.5850(2) 0.58078(19) 0.14219(16) 0.0366(14) Uani 0.50 1 d PDU . .
C227 C 0.5726(2) 0.5819(2) 0.17230(15) 0.0305(13) Uani 0.50 1 d PDU . .
H22J H 0.5663 0.5567 0.1828 0.037 Uiso 0.50 1 calc PR . .
C228 C 0.5682(2) 0.61661(19) 0.18909(18) 0.0396(14) Uani 0.50 1 d PDU . .
H22K H 0.5593 0.6156 0.2110 0.047 Uiso 0.50 1 calc PR . .
C229 C 0.5760(2) 0.6523(2) 0.17555(17) 0.0423(14) Uani 0.50 1 d PDU . .
H22L H 0.5731 0.6769 0.1877 0.051 Uiso 0.50 1 calc PR . .
C230 C 0.5920(3) 0.5416(2) 0.1254(2) 0.0629(16) Uani 0.50 1 d PDU . .
H23B H 0.5785 0.5195 0.1375 0.094 Uiso 0.50 1 calc PR . .
H23C H 0.6215 0.5362 0.1243 0.094 Uiso 0.50 1 calc PR . .
H23D H 0.5806 0.5431 0.1034 0.094 Uiso 0.50 1 calc PR . .
C231 C 0.5960(3) 0.6964(3) 0.1290(3) 0.076(3) Uani 0.50 1 d PU . .
H23E H 0.5735 0.7149 0.1350 0.114 Uiso 0.50 1 calc PR . .
H23F H 0.5972 0.6938 0.1053 0.114 Uiso 0.50 1 calc PR . .
H23G H 0.6219 0.7075 0.1371 0.114 Uiso 0.50 1 calc PR . .
C232 C 0.10510(15) 0.61960(15) 0.07013(14) 0.0791(15) Uani 1 1 d DU . .
C233 C 0.12642(17) 0.64350(16) 0.09271(14) 0.0848(15) Uani 1 1 d DU . .
H23H H 0.1544 0.6375 0.0972 0.102 Uiso 1 1 calc R . .
C234 C 0.10741(16) 0.67584(16) 0.10867(15) 0.0849(16) Uani 1 1 d DU . .
C235 C 0.06758(16) 0.68342(17) 0.10244(14) 0.0804(15) Uani 1 1 d DU . .
H23I H 0.0541 0.7050 0.1137 0.097 Uiso 1 1 calc R . .
C236 C 0.04625(16) 0.66079(16) 0.08043(14) 0.0797(16) Uani 1 1 d DU . .
H23J H 0.0183 0.6669 0.0761 0.096 Uiso 1 1 calc R . .
C237 C 0.06508(15) 0.62920(15) 0.06451(14) 0.0749(15) Uani 1 1 d DU . .
H23K H 0.0499 0.6136 0.0492 0.090 Uiso 1 1 calc R . .
C238 C 0.1308(2) 0.7013(2) 0.1322(2) 0.145(3) Uani 1 1 d DU . .
H23L H 0.1520 0.7169 0.1206 0.217 Uiso 1 1 calc R . .
H23M H 0.1438 0.6835 0.1484 0.217 Uiso 1 1 calc R . .
H23N H 0.1121 0.7204 0.1431 0.217 Uiso 1 1 calc R . .
C239 C 0.12662(19) 0.58516(17) 0.05257(16) 0.100(2) Uani 1 1 d DU . .
H23O H 0.1074 0.5718 0.0376 0.150 Uiso 1 1 calc R . .
H23P H 0.1366 0.5651 0.0684 0.150 Uiso 1 1 calc R . .
H23Q H 0.1498 0.5962 0.0403 0.150 Uiso 1 1 calc R . .
C240 C 0.0566(2) 0.1002(2) 0.33956(17) 0.050(2) Uani 0.50 1 d PDU . .
C241 C 0.0706(2) 0.1370(2) 0.35129(16) 0.0369(18) Uani 0.50 1 d PDU . .
H24B H 0.0631 0.1620 0.3410 0.044 Uiso 0.50 1 calc PR . .
C242 C 0.0967(2) 0.13703(19) 0.37933(16) 0.0369(17) Uani 0.50 1 d PDU . .
C243 C 0.1073(2) 0.10101(19) 0.39109(18) 0.0352(18) Uani 0.50 1 d PDU . .
H24C H 0.1253 0.1007 0.4093 0.042 Uiso 0.50 1 calc PR . .
C244 C 0.0947(2) 0.0643(2) 0.37935(18) 0.050(2) Uani 0.50 1 d PDU . .
H24D H 0.1039 0.0393 0.3886 0.060 Uiso 0.50 1 calc PR . .
C245 C 0.0682(2) 0.0649(2) 0.35336(18) 0.048(2) Uani 0.50 1 d PDU . .
H24E H 0.0578 0.0398 0.3451 0.058 Uiso 0.50 1 calc PR . .
C246 C 0.1110(2) 0.1758(2) 0.3906(2) 0.045(2) Uani 0.50 1 d PDU . .
H24F H 0.1389 0.1806 0.3826 0.068 Uiso 0.50 1 calc PR . .
H24G H 0.1111 0.1761 0.4144 0.068 Uiso 0.50 1 calc PR . .
H24H H 0.0928 0.1975 0.3826 0.068 Uiso 0.50 1 calc PR . .
C247 C 0.0266(3) 0.1029(3) 0.3106(2) 0.064(2) Uani 0.50 1 d PDU . .
H24I H 0.0323 0.0805 0.2954 0.096 Uiso 0.50 1 calc PR . .
H24J H 0.0302 0.1292 0.2995 0.096 Uiso 0.50 1 calc PR . .
H24K H -0.0016 0.1006 0.3185 0.096 Uiso 0.50 1 calc PR . .
C248 C 0.0701(3) 0.5356(2) 0.1651(2) 0.077(2) Uani 0.50 1 d PDU . .
C249 C 0.0493(2) 0.5175(3) 0.19070(18) 0.068(2) Uani 0.50 1 d PDU . .
H24L H 0.0485 0.4885 0.1926 0.082 Uiso 0.50 1 calc PR . .
C250 C 0.0294(3) 0.5419(2) 0.21369(19) 0.066(2) Uani 0.50 1 d PDU . .
C251 C 0.0309(3) 0.5819(2) 0.2112(2) 0.078(2) Uani 0.50 1 d PDU . .
H25D H 0.0195 0.5984 0.2280 0.093 Uiso 0.50 1 calc PR . .
C252 C 0.0487(3) 0.6001(3) 0.1850(2) 0.086(3) Uani 0.50 1 d PDU . .
H25E H 0.0479 0.6290 0.1820 0.103 Uiso 0.50 1 calc PR . .
C253 C 0.0676(3) 0.5749(2) 0.1631(2) 0.081(2) Uani 0.50 1 d PDU . .
H25F H 0.0800 0.5875 0.1448 0.098 Uiso 0.50 1 calc PR . .
C254 C 0.0116(4) 0.5192(4) 0.2401(2) 0.105(3) Uani 0.50 1 d PDU . .
H25G H 0.0318 0.5162 0.2575 0.157 Uiso 0.50 1 calc PR . .
H25H H 0.0032 0.4921 0.2324 0.157 Uiso 0.50 1 calc PR . .
H25I H -0.0124 0.5340 0.2483 0.157 Uiso 0.50 1 calc PR . .
C255 C 0.0922(3) 0.5057(3) 0.1426(3) 0.099(3) Uani 0.50 1 d PDU . .
H25J H 0.0852 0.5120 0.1200 0.148 Uiso 0.50 1 calc PR . .
H25K H 0.0838 0.4776 0.1477 0.148 Uiso 0.50 1 calc PR . .
H25L H 0.1219 0.5084 0.1456 0.148 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Si1 O1 110.65(16) . 3_655
O2 Si1 O1 107.07(16) . .
O1 Si1 O1 108.9(2) 3_655 .
O2 Si1 C47 110.49(17) . .
O1 Si1 C47 109.24(17) 3_655 .
O1 Si1 C47 110.49(17) . .
O3 Si2 O2 109.10(16) 3_655 .
O3 Si2 O3 108.6(2) 3_655 .
O2 Si2 O3 108.37(16) . .
O3 Si2 C1 111.11(18) 3_655 .
O2 Si2 C1 109.88(18) . .
O3 Si2 C1 109.75(18) . .
O4 Si3 O5 108.43(15) . .
O4 Si3 O4 108.2(2) . 4
O5 Si3 O4 109.82(15) . 4
O4 Si3 C139 109.46(17) . .
O5 Si3 C139 109.98(17) . .
O4 Si3 C139 110.88(17) 4 .
O6 Si4 O5 109.27(15) . .
O6 Si4 O6 110.0(2) . 4
O5 Si4 O6 107.34(15) . 4
O6 Si4 C93 109.67(17) . .
O5 Si4 C93 109.85(17) . .
O6 Si4 C93 110.62(17) 4 .
Si1 O1 Si1 146.4(2) 4_565 .
Si1 O2 Si2 155.9(2) . .
Si2 O3 Si2 146.7(2) 4_565 .
Si3 O4 Si3 146.8(2) . 3
Si4 O5 Si3 155.12(19) . .
Si4 O6 Si4 146.81(19) . 3
C2 C1 C6 117.4(4) . .
C2 C1 Si2 124.4(3) . .
C6 C1 Si2 118.2(3) . .
C1 C2 C3 121.9(4) . .
C4 C3 C2 120.2(4) . .
C5 C4 C3 118.5(4) . .
C5 C4 C7 120.2(4) . .
C3 C4 C7 121.3(4) . .
C4 C5 C6 121.3(5) . .
C5 C6 C1 120.8(4) . .
C12 C7 C8 120.5(4) . .
C12 C7 C4 119.2(4) . .
C8 C7 C4 120.2(4) . .
C9 C8 C7 120.1(4) . .
C9 C8 C40 120.0(4) . .
C7 C8 C40 120.0(4) . .
C8 C9 C10 119.9(4) . .
C8 C9 C33A 120.0(4) . .
C10 C9 C33A 120.0(4) . .
C8 C9 C33 121.9(4) . .
C10 C9 C33 118.1(4) . .
C9 C10 C11 120.8(4) . .
C9 C10 C26 117.6(4) . .
C11 C10 C26 121.4(4) . .
C10 C11 C12 118.4(5) . .
C10 C11 C19 121.1(4) . .
C12 C11 C19 120.4(4) . .
C7 C12 C11 120.2(5) . .
C7 C12 C13 120.8(7) . .
C11 C12 C13 113.9(6) . .
C7 C12 C13A 117.9(5) . .
C11 C12 C13A 120.8(5) . .
C18 C13 C14 118.9(11) . .
C18 C13 C12 109.0(9) . .
C14 C13 C12 132.1(10) . .
C13 C14 C15 124.0(12) . .
C16 C15 C14 115.3(12) . .
C17 C16 C15 120.2(12) . .
C16 C17 C18 123.9(12) . .
C13 C18 C17 117.6(12) . .
C18A C13A C14A 118.9(7) . .
C18A C13A C12 123.3(7) . .
C14A C13A C12 117.5(7) . .
C13A C14A C15A 122.4(8) . .
C16A C15A C14A 117.0(9) . .
C17A C16A C15A 120.9(8) . .
C16A C17A C18A 121.6(9) . .
C13A C18A C17A 119.2(9) . .
C24 C19 C20 117.1(5) . .
C24 C19 C11 121.8(5) . .
C20 C19 C11 121.1(5) . .
C19 C20 C21 120.9(6) . .
C20 C21 C22 120.6(6) . .
C23 C22 C21 117.9(6) . .
C23 C22 C25 123.0(6) . .
C21 C22 C25 119.0(6) . .
C22 C23 C24 121.4(6) . .
C23 C24 C19 122.0(6) . .
C31 C26 C27 117.9(5) . .
C31 C26 C10 119.4(4) . .
C27 C26 C10 122.6(5) . .
C26 C27 C28 120.7(5) . .
C29 C28 C27 121.0(5) . .
C28 C29 C30 117.7(5) . .
C28 C29 C32 121.8(4) . .
C30 C29 C32 120.5(5) . .
C31 C30 C29 120.9(5) . .
C26 C31 C30 121.7(5) . .
C38 C33 C34 120.3 . .
C38 C33 C9 118.1(4) . .
C34 C33 C9 121.6(4) . .
C35 C34 C33 120.77(7) . .
C34 C35 C36 119.12(8) . .
C35 C36 C37 120.1 . .
C35 C36 C39 135.0(5) . .
C37 C36 C39 105.0(5) . .
C38 C37 C36 120.91(8) . .
C33 C38 C37 118.83(10) . .
C38A C33A C34A 119.8 . .
C38A C33A C9 117.1(2) . .
C34A C33A C9 123.0(2) . .
C33A C34A C35A 120.2 . .
C34A C35A C36A 119.6 . .
C37A C36A C35A 119.7 . .
C37A C36A C39A 126.1(5) . .
C35A C36A C39A 113.9(5) . .
C36A C37A C38A 120.2 . .
C33A C38A C37A 120.4 . .
C41 C40 C45 117.7(5) . .
C41 C40 C8 122.4(4) . .
C45 C40 C8 119.8(5) . .
C42 C41 C40 119.8(5) . .
C41 C42 C43 123.0(5) . .
C42 C43 C44 116.6(5) . .
C42 C43 C46 122.8(5) . .
C44 C43 C46 120.6(5) . .
C45 C44 C43 121.4(5) . .
C44 C45 C40 121.4(5) . .
C48 C47 C52 117.6(4) . .
C48 C47 Si1 122.2(3) . .
C52 C47 Si1 120.2(3) . .
C47 C48 C49 121.7(4) . .
C50 C49 C48 120.0(4) . .
C49 C50 C51 119.1(4) . .
C49 C50 C53 121.8(4) . .
C51 C50 C53 119.0(4) . .
C50 C51 C52 120.9(4) . .
C47 C52 C51 120.6(4) . .
C58 C53 C54 121.0(4) . .
C58 C53 C50 117.2(4) . .
C54 C53 C50 121.8(4) . .
C53 C54 C55 118.8(4) . .
C53 C54 C86 121.2(4) . .
C55 C54 C86 120.1(4) . .
C56 C55 C54 120.0(4) . .
C56 C55 C79 119.3(4) . .
C54 C55 C79 120.6(4) . .
C57 C56 C55 120.3(4) . .
C57 C56 C72 121.3(4) . .
C55 C56 C72 118.4(4) . .
C56 C57 C58 120.0(4) . .
C56 C57 C65 120.9(4) . .
C58 C57 C65 118.9(4) . .
C53 C58 C57 120.0(4) . .
C53 C58 C59 119.6(4) . .
C57 C58 C59 120.4(4) . .
C60 C59 C64 119.2(4) . .
C60 C59 C58 120.2(4) . .
C64 C59 C58 120.6(4) . .
C59 C60 C61 120.1(5) . .
C62 C61 C60 119.4(5) . .
C63 C62 C61 120.8(5) . .
C62 C63 C64 120.4(5) . .
C63 C64 C59 120.1(5) . .
C70 C65 C66 117.4(4) . .
C70 C65 C57 122.4(4) . .
C66 C65 C57 120.1(4) . .
C65 C66 C67 120.7(4) . .
C68 C67 C66 121.4(5) . .
C67 C68 C69 117.6(5) . .
C67 C68 C71 119.8(5) . .
C69 C68 C71 122.6(5) . .
C70 C69 C68 120.7(5) . .
C69 C70 C65 122.1(5) . .
C77 C72 C73 117.5(4) . .
C77 C72 C56 122.1(4) . .
C73 C72 C56 120.3(4) . .
C74 C73 C72 121.1(5) . .
C73 C74 C75 119.8(5) . .
C76 C75 C74 119.2(4) . .
C76 C75 C78 121.6(5) . .
C74 C75 C78 119.2(5) . .
C75 C76 C77 120.4(5) . .
C72 C77 C76 121.9(5) . .
C80 C79 C84 118.7(4) . .
C80 C79 C55 120.3(4) . .
C84 C79 C55 121.0(4) . .
C79 C80 C81 120.6(5) . .
C80 C81 C82 119.2(5) . .
C83 C82 C81 119.5(5) . .
C83 C82 C85 123.6(6) . .
C81 C82 C85 116.9(6) . .
C84 C83 C82 121.0(5) . .
C83 C84 C79 121.0(5) . .
C87 C86 C91 117.7(4) . .
C87 C86 C54 122.1(4) . .
C91 C86 C54 120.2(4) . .
C88 C87 C86 121.6(4) . .
C87 C88 C89 121.5(5) . .
C90 C89 C88 117.2(4) . .
C90 C89 C92 121.8(4) . .
C88 C89 C92 121.0(5) . .
C89 C90 C91 121.3(4) . .
C86 C91 C90 120.6(5) . .
C94 C93 C98 117.1(4) . .
C94 C93 Si4 122.5(3) . .
C98 C93 Si4 120.3(3) . .
C93 C94 C95 121.2(4) . .
C96 C95 C94 120.6(4) . .
C95 C96 C97 119.2(4) . .
C95 C96 C99 120.4(4) . .
C97 C96 C99 120.3(4) . .
C96 C97 C98 120.9(4) . .
C97 C98 C93 121.0(4) . .
C104 C99 C100 120.7(4) . .
C104 C99 C96 120.5(4) . .
C100 C99 C96 118.8(4) . .
C99 C100 C101 119.2(4) . .
C99 C100 C132 119.6(4) . .
C101 C100 C132 121.0(4) . .
C102 C101 C100 120.2(4) . .
C102 C101 C125 120.6(4) . .
C100 C101 C125 119.3(4) . .
C101 C102 C103 120.5(4) . .
C101 C102 C118 119.6(4) . .
C103 C102 C118 119.9(4) . .
C104 C103 C102 119.1(5) . .
C104 C103 C111 122.3(4) . .
C102 C103 C111 118.6(4) . .
C99 C104 C103 120.2(4) . .
C99 C104 C105 120.4(4) . .
C103 C104 C105 119.4(5) . .
C110 C105 C106 117.6(6) . .
C110 C105 C104 119.9(5) . .
C106 C105 C104 122.5(5) . .
C107 C106 C105 123.0(6) . .
C108 C107 C106 120.6(8) . .
C107 C108 C109 120.3(7) . .
C107 C108 C38B 125.8(11) . .
C109 C108 C38B 113.6(10) . .
C110 C109 C108 117.5(7) . .
C105 C110 C109 120.9(7) . .
C116 C111 C112 116.7(5) . .
C116 C111 C103 121.4(5) . .
C112 C111 C103 121.9(5) . .
C111 C112 C113 119.9(5) . .
C114 C113 C112 119.5(5) . .
C115 C114 C113 119.5(5) . .
C115 C114 C117 122.7(5) . .
C113 C114 C117 117.7(5) . .
C114 C115 C116 120.8(5) . .
C115 C116 C111 123.5(5) . .
C119 C118 C123 119.1(4) . .
C119 C118 C102 120.5(5) . .
C123 C118 C102 120.4(4) . .
C118 C119 C120 120.5(5) . .
C121 C120 C119 120.8(5) . .
C122 C121 C120 118.5(5) . .
C122 C121 C124 120.1(5) . .
C120 C121 C124 121.4(5) . .
C121 C122 C123 120.9(5) . .
C118 C123 C122 120.2(5) . .
C126 C125 C130 119.1(5) . .
C126 C125 C101 120.4(5) . .
C130 C125 C101 120.5(4) . .
C125 C126 C127 119.3(5) . .
C128 C127 C126 122.4(5) . .
C127 C128 C129 117.1(5) . .
C127 C128 C131 121.1(5) . .
C129 C128 C131 121.7(5) . .
C130 C129 C128 121.6(5) . .
C129 C130 C125 120.4(5) . .
C137 C132 C133 118.2(5) . .
C137 C132 C100 119.7(5) . .
C133 C132 C100 122.1(5) . .
C132 C133 C134 120.3(5) . .
C135 C134 C133 119.8(6) . .
C136 C135 C134 119.9(6) . .
C136 C135 C138 119.6(8) . .
C134 C135 C138 120.5(8) . .
C135 C136 C137 120.2(6) . .
C136 C137 C132 121.6(6) . .
C140 C139 C144 115.2(4) . .
C140 C139 Si3 122.1(3) . .
C144 C139 Si3 122.4(3) . .
C141 C140 C139 123.0(4) . .
C142 C141 C140 120.3(4) . .
C141 C142 C143 118.4(4) . .
C141 C142 C145 119.7(4) . .
C143 C142 C145 121.5(4) . .
C144 C143 C142 120.2(5) . .
C143 C144 C139 122.5(4) . .
C146 C145 C150 120.2(4) . .
C146 C145 C142 122.6(4) . .
C150 C145 C142 117.1(4) . .
C145 C146 C147 119.7(4) . .
C145 C146 C178 121.2(4) . .
C147 C146 C178 119.2(4) . .
C146 C147 C148 120.4(4) . .
C146 C147 C171 119.2(4) . .
C148 C147 C171 120.4(4) . .
C149 C148 C147 120.2(4) . .
C149 C148 C164 117.8(4) . .
C147 C148 C164 122.0(4) . .
C148 C149 C150 118.9(4) . .
C148 C149 C157 121.2(4) . .
C150 C149 C157 120.0(4) . .
C145 C150 C149 120.6(4) . .
C145 C150 C151 120.6(4) . .
C149 C150 C151 118.8(4) . .
C156 C151 C152 118.0(4) . .
C156 C151 C150 123.0(4) . .
C152 C151 C150 119.1(4) . .
C153 C152 C151 121.2(5) . .
C154 C153 C152 120.2(5) . .
C153 C154 C155 119.9(5) . .
C154 C155 C156 119.6(5) . .
C151 C156 C155 121.1(5) . .
C162 C157 C158 117.5(4) . .
C162 C157 C149 122.3(4) . .
C158 C157 C149 120.3(4) . .
C159 C158 C157 121.4(5) . .
C160 C159 C158 121.3(5) . .
C159 C160 C161 117.8(5) . .
C159 C160 C163 121.3(5) . .
C161 C160 C163 120.8(5) . .
C160 C161 C162 120.7(5) . .
C157 C162 C161 121.3(5) . .
C169 C164 C165 117.5(4) . .
C169 C164 C148 121.2(4) . .
C165 C164 C148 121.2(4) . .
C166 C165 C164 119.7(5) . .
C167 C166 C165 121.2(5) . .
C168 C167 C166 118.3(5) . .
C168 C167 C170 121.3(5) . .
C166 C167 C170 120.4(5) . .
C169 C168 C167 120.8(5) . .
C168 C169 C164 122.4(5) . .
C172 C171 C176 118.1(4) . .
C172 C171 C147 120.1(4) . .
C176 C171 C147 121.7(4) . .
C171 C172 C173 120.7(5) . .
C174 C173 C172 121.0(5) . .
C173 C174 C175 118.6(5) . .
C173 C174 C177 120.2(5) . .
C175 C174 C177 121.3(5) . .
C174 C175 C176 121.2(5) . .
C171 C176 C175 120.4(5) . .
C183 C178 C179 116.5(4) . .
C183 C178 C146 121.7(4) . .
C179 C178 C146 121.7(4) . .
C180 C179 C178 121.4(5) . .
C181 C180 C179 121.9(5) . .
C180 C181 C182 118.2(5) . .
C180 C181 C184 121.7(5) . .
C182 C181 C184 120.1(5) . .
C181 C182 C183 120.6(5) . .
C178 C183 C182 121.5(5) . .
C190 C185 C186 117.4(9) . .
C187 C186 C185 117.0(9) . .
C187 C186 C191 123.7(9) . .
C185 C186 C191 119.3(9) . .
C188 C187 C186 124.6(9) . .
C187 C188 C189 119.6(10) . .
C190 C189 C188 118.0(10) . .
C185 C190 C189 123.3(11) . .
C197 C192 C193 114.3(7) . .
C197 C192 C199 123.2(7) . .
C193 C192 C199 122.4(7) . .
C192 C193 C194 117.7(7) . .
C195 C194 C193 119.5(7) . .
C195 C194 C198 122.1(8) . .
C193 C194 C198 118.3(8) . .
C194 C195 C196 124.8(8) . .
C197 C196 C195 112.1(8) . .
C192 C197 C196 131.5(8) . .
C205 C200 C201 116.3(7) . .
C205 C200 C207 124.7(9) . .
C201 C200 C207 118.8(8) . .
C202 C201 C200 118.8(8) . .
C203 C202 C201 119.1(8) . .
C203 C202 C206 124.4(8) . .
C201 C202 C206 116.5(7) . .
C202 C203 C204 124.0(9) . .
C205 C204 C203 115.6(9) . .
C200 C205 C204 126.0(8) . .
C213 C208 C209 117.2(6) . .
C213 C208 C215 123.3(6) . .
C209 C208 C215 119.6(6) . .
C210 C209 C208 120.7(6) . .
C211 C210 C209 117.9(6) . .
C211 C210 C214 122.5(5) . .
C209 C210 C214 119.6(5) . .
C210 C211 C212 122.4(6) . .
C213 C212 C211 119.4(6) . .
C212 C213 C208 122.4(6) . .
C221 C216 C217 117.0(6) . .
C221 C216 C223 123.8(6) . .
C217 C216 C223 119.2(6) . .
C218 C217 C216 123.2(6) . .
C219 C218 C217 115.7(6) . .
C219 C218 C222 122.1(6) . .
C217 C218 C222 121.6(6) . .
C218 C219 C220 122.4(7) . .
C221 C220 C219 118.9(7) . .
C216 C221 C220 122.5(7) . .
C229 C224 C225 120.7(7) . .
C229 C224 C231 117.4(7) . .
C225 C224 C231 121.7(7) . .
C226 C225 C224 116.6(6) . .
C227 C226 C225 119.1(6) . .
C227 C226 C230 121.2(7) . .
C225 C226 C230 119.7(7) . .
C226 C227 C228 123.3(6) . .
C229 C228 C227 120.6(7) . .
C228 C229 C224 119.3(7) . .
C237 C232 C233 117.5(5) . .
C237 C232 C239 122.4(5) . .
C233 C232 C239 120.1(5) . .
C234 C233 C232 121.1(5) . .
C235 C234 C233 118.7(5) . .
C235 C234 C238 121.1(5) . .
C233 C234 C238 120.2(5) . .
C234 C235 C236 121.4(5) . .
C235 C236 C237 119.9(5) . .
C232 C237 C236 121.5(5) . .
C245 C240 C241 120.6(7) . .
C245 C240 C247 123.7(7) . .
C241 C240 C247 115.7(7) . .
C240 C241 C242 118.8(6) . .
C243 C242 C246 125.9(7) . .
C243 C242 C241 116.8(6) . .
C246 C242 C241 117.1(6) . .
C242 C243 C244 125.2(7) . .
C243 C244 C245 117.1(7) . .
C240 C245 C244 121.3(7) . .
C253 C248 C249 116.2(8) . .
C253 C248 C255 128.8(9) . .
C249 C248 C255 115.0(8) . .
C248 C249 C250 120.0(8) . .
C251 C250 C249 119.9(8) . .
C251 C250 C254 125.9(8) . .
C249 C250 C254 114.0(8) . .
C250 C251 C252 120.8(8) . .
C251 C252 C253 116.9(9) . .
C248 C253 C252 125.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O2 1.603(3) .
Si1 O1 1.603(3) 3_655
Si1 O1 1.623(3) .
Si1 C47 1.824(4) .
Si2 O3 1.611(3) 3_655
Si2 O2 1.616(3) .
Si2 O3 1.622(3) .
Si2 C1 1.834(4) .
Si3 O4 1.616(3) .
Si3 O5 1.616(3) .
Si3 O4 1.617(3) 4
Si3 C139 1.829(4) .
Si4 O6 1.612(3) .
Si4 O5 1.611(3) .
Si4 O6 1.622(3) 4
Si4 C93 1.829(4) .
O1 Si1 1.603(3) 4_565
O3 Si2 1.611(3) 4_565
O4 Si3 1.617(3) 3
O6 Si4 1.622(3) 3
C1 C2 1.366(6) .
C1 C6 1.397(6) .
C2 C3 1.398(6) .
C3 C4 1.380(6) .
C4 C5 1.369(7) .
C4 C7 1.495(6) .
C5 C6 1.386(7) .
C7 C12 1.397(7) .
C7 C8 1.404(6) .
C8 C9 1.391(6) .
C8 C40 1.499(7) .
C9 C10 1.406(7) .
C9 C33A 1.482(6) .
C9 C33 1.544(6) .
C10 C11 1.415(7) .
C10 C26 1.506(7) .
C11 C12 1.420(7) .
C11 C19 1.484(7) .
C12 C13 1.514(12) .
C12 C13A 1.573(9) .
C13 C18 1.351(15) .
C13 C14 1.383(14) .
C14 C15 1.399(14) .
C15 C16 1.382(16) .
C16 C17 1.350(16) .
C17 C18 1.383(14) .
C13A C18A 1.362(11) .
C13A C14A 1.375(10) .
C14A C15A 1.400(11) .
C15A C16A 1.376(13) .
C16A C17A 1.347(13) .
C17A C18A 1.390(10) .
C19 C24 1.396(8) .
C19 C20 1.403(7) .
C20 C21 1.405(8) .
C21 C22 1.406(9) .
C22 C23 1.380(8) .
C22 C25 1.488(8) .
C23 C24 1.381(8) .
C26 C31 1.372(7) .
C26 C27 1.381(7) .
C27 C28 1.394(7) .
C28 C29 1.378(7) .
C29 C30 1.387(7) .
C29 C32 1.508(6) .
C30 C31 1.377(7) .
C33 C38 1.365(2) .
C33 C34 1.414(2) .
C34 C35 1.3788 .
C35 C36 1.3801 .
C36 C37 1.3993 .
C36 C39 1.531(6) .
C37 C38 1.3968 .
C33A C38A 1.3743 .
C33A C34A 1.3860 .
C34A C35A 1.3934 .
C35A C36A 1.3938 .
C36A C37A 1.3810 .
C36A C39A 1.547(8) .
C37A C38A 1.3900 .
C40 C41 1.404(7) .
C40 C45 1.407(7) .
C41 C42 1.386(7) .
C42 C43 1.397(7) .
C43 C44 1.401(7) .
C43 C46 1.493(7) .
C44 C45 1.383(7) .
C47 C48 1.383(6) .
C47 C52 1.386(6) .
C48 C49 1.398(6) .
C49 C50 1.372(6) .
C50 C51 1.374(6) .
C50 C53 1.505(6) .
C51 C52 1.399(6) .
C53 C58 1.400(6) .
C53 C54 1.403(6) .
C54 C55 1.419(6) .
C54 C86 1.504(6) .
C55 C56 1.411(6) .
C55 C79 1.481(6) .
C56 C57 1.393(6) .
C56 C72 1.488(6) .
C57 C58 1.404(6) .
C57 C65 1.500(6) .
C58 C59 1.506(6) .
C59 C60 1.380(7) .
C59 C64 1.398(6) .
C60 C61 1.388(7) .
C61 C62 1.384(8) .
C62 C63 1.355(8) .
C63 C64 1.371(7) .
C65 C70 1.383(7) .
C65 C66 1.388(6) .
C66 C67 1.398(7) .
C67 C68 1.380(7) .
C68 C69 1.397(7) .
C68 C71 1.507(7) .
C69 C70 1.376(7) .
C72 C77 1.376(7) .
C72 C73 1.397(6) .
C73 C74 1.375(6) .
C74 C75 1.404(7) .
C75 C76 1.361(7) .
C75 C78 1.539(7) .
C76 C77 1.378(7) .
C79 C80 1.384(7) .
C79 C84 1.414(7) .
C80 C81 1.396(7) .
C81 C82 1.419(8) .
C82 C83 1.377(8) .
C82 C85 1.539(7) .
C83 C84 1.356(7) .
C86 C87 1.373(6) .
C86 C91 1.392(6) .
C87 C88 1.371(6) .
C88 C89 1.395(6) .
C89 C90 1.376(7) .
C89 C92 1.517(7) .
C90 C91 1.395(6) .
C93 C94 1.383(6) .
C93 C98 1.415(6) .
C94 C95 1.399(6) .
C95 C96 1.372(6) .
C96 C97 1.375(6) .
C96 C99 1.512(6) .
C97 C98 1.381(6) .
C99 C104 1.396(7) .
C99 C100 1.401(7) .
C100 C101 1.410(6) .
C100 C132 1.475(7) .
C101 C102 1.391(7) .
C101 C125 1.507(7) .
C102 C103 1.413(7) .
C102 C118 1.505(7) .
C103 C104 1.403(6) .
C103 C111 1.464(7) .
C104 C105 1.501(7) .
C105 C110 1.370(8) .
C105 C106 1.377(8) .
C106 C107 1.359(8) .
C107 C108 1.305(11) .
C108 C109 1.445(13) .
C108 C38B 1.464(17) .
C109 C110 1.402(10) .
C111 C116 1.393(7) .
C111 C112 1.399(7) .
C112 C113 1.433(8) .
C113 C114 1.406(8) .
C114 C115 1.346(7) .
C114 C117 1.525(8) .
C115 C116 1.365(7) .
C118 C119 1.374(7) .
C118 C123 1.383(7) .
C119 C120 1.398(7) .
C120 C121 1.380(7) .
C121 C122 1.378(7) .
C121 C124 1.534(7) .
C122 C123 1.395(7) .
C125 C126 1.385(7) .
C125 C130 1.401(7) .
C126 C127 1.396(7) .
C127 C128 1.389(7) .
C128 C129 1.391(7) .
C128 C131 1.495(8) .
C129 C130 1.379(7) .
C132 C137 1.388(7) .
C132 C133 1.397(7) .
C133 C134 1.398(8) .
C134 C135 1.394(9) .
C135 C136 1.370(9) .
C135 C138 1.438(11) .
C136 C137 1.377(8) .
C139 C140 1.387(6) .
C139 C144 1.397(6) .
C140 C141 1.379(6) .
C141 C142 1.378(6) .
C142 C143 1.384(6) .
C142 C145 1.509(6) .
C143 C144 1.383(7) .
C145 C146 1.395(6) .
C145 C150 1.402(6) .
C146 C147 1.404(6) .
C146 C178 1.492(6) .
C147 C148 1.409(6) .
C147 C171 1.505(6) .
C148 C149 1.404(6) .
C148 C164 1.483(6) .
C149 C150 1.415(6) .
C149 C157 1.482(6) .
C150 C151 1.508(6) .
C151 C156 1.369(7) .
C151 C152 1.398(7) .
C152 C153 1.364(7) .
C153 C154 1.364(8) .
C154 C155 1.384(8) .
C155 C156 1.384(7) .
C157 C162 1.364(7) .
C157 C158 1.384(7) .
C158 C159 1.376(7) .
C159 C160 1.362(8) .
C160 C161 1.385(8) .
C160 C163 1.538(8) .
C161 C162 1.390(7) .
C164 C169 1.379(7) .
C164 C165 1.405(7) .
C165 C166 1.399(7) .
C166 C167 1.387(8) .
C167 C168 1.375(7) .
C167 C170 1.523(8) .
C168 C169 1.372(7) .
C171 C172 1.377(6) .
C171 C176 1.389(6) .
C172 C173 1.402(7) .
C173 C174 1.365(7) .
C174 C175 1.374(7) .
C174 C177 1.522(7) .
C175 C176 1.395(7) .
C178 C183 1.386(7) .
C178 C179 1.397(7) .
C179 C180 1.381(7) .
C180 C181 1.361(7) .
C181 C182 1.379(7) .
C181 C184 1.522(7) .
C182 C183 1.401(7) .
C185 C190 1.346(11) .
C185 C186 1.402(10) .
C186 C187 1.351(10) .
C186 C191 1.551(16) .
C187 C188 1.300(10) .
C188 C189 1.354(11) .
C189 C190 1.354(11) .
C192 C197 1.320(9) .
C192 C193 1.397(9) .
C192 C199 1.512(9) .
C193 C194 1.420(9) .
C194 C195 1.319(9) .
C194 C198 1.452(10) .
C195 C196 1.344(10) .
C196 C197 1.331(10) .
C200 C205 1.316(10) .
C200 C201 1.430(10) .
C200 C207 1.478(10) .
C201 C202 1.364(9) .
C202 C203 1.315(10) .
C202 C206 1.496(10) .
C203 C204 1.356(10) .
C204 C205 1.329(10) .
C208 C213 1.347(8) .
C208 C209 1.414(8) .
C208 C215 1.503(8) .
C209 C210 1.384(8) .
C210 C211 1.331(7) .
C210 C214 1.495(8) .
C211 C212 1.365(8) .
C212 C213 1.335(8) .
C216 C221 1.307(9) .
C216 C217 1.397(8) .
C216 C223 1.545(9) .
C217 C218 1.383(8) .
C218 C219 1.335(9) .
C218 C222 1.477(8) .
C219 C220 1.376(9) .
C220 C221 1.360(9) .
C224 C229 1.351(9) .
C224 C225 1.407(9) .
C224 C231 1.551(12) .
C225 C226 1.387(8) .
C226 C227 1.305(8) .
C226 C230 1.469(9) .
C227 C228 1.334(8) .
C228 C229 1.315(9) .
C232 C237 1.362(6) .
C232 C233 1.398(7) .
C232 C239 1.509(7) .
C233 C234 1.389(7) .
C234 C235 1.347(7) .
C234 C238 1.487(8) .
C235 C236 1.360(7) .
C236 C237 1.367(7) .
C240 C245 1.339(9) .
C240 C241 1.371(8) .
C240 C247 1.543(9) .
C241 C242 1.435(8) .
C242 C243 1.317(8) .
C242 C246 1.427(8) .
C243 C244 1.354(9) .
C244 C245 1.377(9) .
C248 C253 1.288(9) .
C248 C249 1.385(10) .
C248 C255 1.525(10) .
C249 C250 1.397(9) .
C250 C251 1.308(9) .
C250 C254 1.437(10) .
C251 C252 1.363(10) .
C252 C253 1.366(10) .
