#------------------------------------------------------------------------------
#$Date: 2019-04-30 01:07:15 +0300 (Tue, 30 Apr 2019) $
#$Revision: 214830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/33/7123345.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_7123345
loop_
_publ_author_name
'Kabe, Yoshio'
'Kawakami, Yoshiteru'
'Ogishima, Tsuyoshi'
'Kawara, Tomoki'
'Yamauchi, Shota'
'Okamoto, Kazuhiko'
'Nikaido, Singo'
'Souma, Daiki'
'Jin, Ren-hua'
_publ_section_title
;
 Silane catecholates: Versatile tools for self-assembled dynamic covalent
 bond chemistry
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02103E
_journal_year                    2019
_chemical_formula_sum            'C80 H101 N2 O17.5 S7 Si2'
_chemical_formula_weight         1651.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-01-21 deposited with the CCDC.    2019-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.14(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.993(7)
_cell_length_b                   21.486(9)
_cell_length_c                   27.205(11)
_cell_measurement_reflns_used    18714
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0085
_cell_volume                     8933(7)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
'Saturn724+ (4x4 bin mode)'
;
_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  0.1023
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            128180
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3500
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.784
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1106
_refine_ls_number_reflns         20240
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.785
_refine_ls_R_factor_all          0.2191
_refine_ls_R_factor_gt           0.1894
_refine_ls_shift/su_max          0.287
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4934
_refine_ls_wR_factor_ref         0.5169
_reflns_number_gt                14227
_reflns_number_total             20240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc02103e2.cif
_cod_data_source_block           PhSi4EAT4_bluebox_14DMSO_5H2O
_cod_original_cell_volume        8934(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C80 H101 N2 O17.50 S7 Si2'
_cod_database_code               7123345
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2029(4) 0.1251(2) 0.7497(2) 0.0553(12) Uani 1 1 d . . .
C2 C 0.2685(4) 0.1418(3) 0.7289(2) 0.0604(13) Uani 1 1 d . . .
C3 C 0.2696(4) 0.1976(3) 0.7038(2) 0.0585(13) Uani 1 1 d . . .
H3 H 0.3145 0.2080 0.6901 0.070 Uiso 1 1 calc R . .
C4 C 0.1989(4) 0.2379(3) 0.70041(19) 0.0549(12) Uani 1 1 d . . .
C5 C 0.1319(4) 0.2225(3) 0.72079(19) 0.0554(12) Uani 1 1 d . . .
C6 C 0.1321(4) 0.1657(3) 0.7456(2) 0.0567(13) Uani 1 1 d . . .
H6 H 0.0869 0.1549 0.7591 0.068 Uiso 1 1 calc R . .
C7 C -0.0128(4) 0.2561(3) 0.7375(2) 0.0697(16) Uani 1 1 d . . .
H7A H -0.0536 0.2901 0.7322 0.105 Uiso 1 1 calc R . .
H7B H 0.0107 0.2481 0.7736 0.105 Uiso 1 1 calc R . .
H7C H -0.0423 0.2196 0.7206 0.105 Uiso 1 1 calc R . .
C8 C 0.0634(4) 0.2734(3) 0.7147(2) 0.0574(12) Uani 1 1 d . . .
C9 C 0.1145(5) 0.3319(3) 0.7431(2) 0.0697(16) Uani 1 1 d . . .
H9A H 0.0745 0.3667 0.7394 0.084 Uiso 1 1 calc R . .
H9B H 0.1385 0.3229 0.7795 0.084 Uiso 1 1 calc R . .
C10 C 0.1886(4) 0.3494(3) 0.7208(2) 0.0696(15) Uani 1 1 d . . .
H10A H 0.2442 0.3471 0.7476 0.083 Uiso 1 1 calc R . .
H10B H 0.1806 0.3919 0.7081 0.083 Uiso 1 1 calc R . .
C11 C 0.1896(4) 0.3038(3) 0.6755(2) 0.0589(13) Uani 1 1 d . . .
C12 C 0.2634(4) 0.3206(3) 0.6531(2) 0.0659(14) Uani 1 1 d . . .
H12A H 0.2536 0.3615 0.6384 0.099 Uiso 1 1 calc R . .
H12B H 0.2650 0.2911 0.6269 0.099 Uiso 1 1 calc R . .
H12C H 0.3182 0.3198 0.6798 0.099 Uiso 1 1 calc R . .
C13 C 0.0298(4) 0.2921(3) 0.6571(2) 0.0594(13) Uani 1 1 d . . .
C14 C 0.0965(4) 0.3081(3) 0.6370(2) 0.0585(13) Uani 1 1 d . . .
C15 C 0.0803(4) 0.3282(3) 0.5871(2) 0.0564(12) Uani 1 1 d . . .
H15 H 0.1258 0.3393 0.5740 0.068 Uiso 1 1 calc R . .
C16 C -0.0749(4) 0.3141(3) 0.5772(2) 0.0587(13) Uani 1 1 d . . .
C17 C -0.0073(4) 0.3312(2) 0.5564(2) 0.0560(12) Uani 1 1 d . . .
C18 C -0.0572(4) 0.2947(3) 0.6274(2) 0.0635(14) Uani 1 1 d . . .
H18 H -0.1020 0.2837 0.6410 0.076 Uiso 1 1 calc R . .
C19 C 0.3046(4) -0.0889(3) 0.7672(2) 0.0575(12) Uani 1 1 d . . .
C20 C 0.3718(4) -0.0716(3) 0.7472(2) 0.0622(14) Uani 1 1 d . . .
C21 C 0.4203(4) -0.1157(3) 0.7312(2) 0.0630(14) Uani 1 1 d . . .
H21 H 0.4657 -0.1043 0.7182 0.076 Uiso 1 1 calc R . .
C22 C 0.3990(4) -0.1786(3) 0.7351(2) 0.0570(12) Uani 1 1 d . . .
C23 C 0.3313(4) -0.1946(3) 0.7556(2) 0.0582(13) Uani 1 1 d . . .
C24 C 0.2832(4) -0.1495(3) 0.7724(2) 0.0571(12) Uani 1 1 d . . .
H24 H 0.2387 -0.1602 0.7865 0.068 Uiso 1 1 calc R . .
C25 C 0.2382(4) -0.2832(3) 0.7763(2) 0.0673(15) Uani 1 1 d . . .
H25A H 0.2306 -0.3275 0.7742 0.101 Uiso 1 1 calc R . .
H25B H 0.1848 -0.2632 0.7572 0.101 Uiso 1 1 calc R . .
H25C H 0.2532 -0.2704 0.8116 0.101 Uiso 1 1 calc R . .
C26 C 0.3117(4) -0.2646(3) 0.7537(2) 0.0605(13) Uani 1 1 d . . .
C27 C 0.4013(4) -0.2973(3) 0.7842(3) 0.0713(16) Uani 1 1 d . . .
H27A H 0.4165 -0.2856 0.8202 0.086 Uiso 1 1 calc R . .
H27B H 0.3940 -0.3422 0.7821 0.086 Uiso 1 1 calc R . .
C28 C 0.4733(4) -0.2792(3) 0.7631(2) 0.0686(15) Uani 1 1 d . . .
H28A H 0.4977 -0.3161 0.7521 0.082 Uiso 1 1 calc R . .
H28B H 0.5193 -0.2590 0.7897 0.082 Uiso 1 1 calc R . .
C29 C 0.4393(4) -0.2336(3) 0.7161(2) 0.0679(15) Uani 1 1 d . . .
C30 C 0.5134(4) -0.2152(4) 0.6926(3) 0.0780(18) Uani 1 1 d . . .
H30A H 0.5361 -0.2519 0.6810 0.117 Uiso 1 1 calc R . .
H30B H 0.5595 -0.1946 0.7182 0.117 Uiso 1 1 calc R . .
H30C H 0.4904 -0.1876 0.6640 0.117 Uiso 1 1 calc R . .
C31 C 0.2953(4) -0.2826(3) 0.6967(2) 0.0598(13) Uani 1 1 d . . .
C32 C 0.3618(4) -0.2675(3) 0.6770(2) 0.0607(13) Uani 1 1 d . . .
C33 C 0.3546(4) -0.2778(3) 0.6254(2) 0.0623(13) Uani 1 1 d . . .
H33 H 0.4004 -0.2677 0.6122 0.075 Uiso 1 1 calc R . .
C34 C -0.2774(4) 0.3037(3) 0.4062(2) 0.0616(13) Uani 1 1 d . . .
C35 C -0.2090(4) 0.3191(3) 0.3858(2) 0.0595(13) Uani 1 1 d . . .
C36 C 0.2174(4) -0.3103(3) 0.6660(2) 0.0600(13) Uani 1 1 d . . .
H36 H 0.1733 -0.3222 0.6799 0.072 Uiso 1 1 calc R . .
C37 C 0.3852(4) 0.0499(3) 0.8393(2) 0.0613(13) Uani 1 1 d . . .
C38 C 0.4582(6) 0.0836(4) 0.8479(3) 0.098(3) Uani 1 1 d . . .
H38 H 0.4734 0.0995 0.8199 0.117 Uiso 1 1 calc R . .
C39 C 0.5138(7) 0.0961(5) 0.8983(4) 0.120(4) Uani 1 1 d . . .
H39 H 0.5634 0.1207 0.9030 0.144 Uiso 1 1 calc R . .
C40 C 0.4945(6) 0.0731(5) 0.9375(3) 0.107(3) Uani 1 1 d . . .
H40 H 0.5300 0.0820 0.9705 0.128 Uiso 1 1 calc R . .
C41 C 0.4212(6) 0.0350(6) 0.9311(3) 0.112(3) Uani 1 1 d . . .
H41 H 0.4087 0.0167 0.9592 0.135 Uiso 1 1 calc R . .
C42 C 0.3689(6) 0.0256(5) 0.8823(3) 0.096(2) Uani 1 1 d . . .
H42 H 0.3191 0.0014 0.8778 0.115 Uiso 1 1 calc R . .
C43 C -0.1806(4) 0.4344(3) 0.4842(2) 0.0633(14) Uani 1 1 d . . .
C44 C -0.2641(5) 0.4563(4) 0.4775(3) 0.087(2) Uani 1 1 d . . .
H44 H -0.3084 0.4271 0.4744 0.105 Uiso 1 1 calc R . .
C45 C -0.2867(6) 0.5174(4) 0.4752(4) 0.099(2) Uani 1 1 d . . .
H45 H -0.3445 0.5296 0.4698 0.118 Uiso 1 1 calc R . .
C46 C -0.2186(7) 0.5622(4) 0.4812(3) 0.095(2) Uani 1 1 d . . .
H46 H -0.2309 0.6045 0.4802 0.114 Uiso 1 1 calc R . .
C47 C -0.1367(6) 0.5422(4) 0.4882(4) 0.098(2) Uani 1 1 d . . .
H47 H -0.0921 0.5711 0.4913 0.117 Uiso 1 1 calc R . .
C48 C -0.1174(5) 0.4801(4) 0.4908(4) 0.092(2) Uani 1 1 d . . .
H48 H -0.0592 0.4681 0.4974 0.110 Uiso 1 1 calc R . .
C49 C 0.9845(5) 0.0630(4) 0.6666(3) 0.0777(18) Uani 1 1 d . . .
H49 H 0.9383 0.0593 0.6807 0.093 Uiso 1 1 calc R . .
C50 C 0.9865(5) 0.1113(3) 0.6325(2) 0.0740(17) Uani 1 1 d . . .
H50 H 0.9411 0.1401 0.6237 0.089 Uiso 1 1 calc R . .
C51 C 1.0558(5) 0.1167(3) 0.6116(2) 0.0689(16) Uani 1 1 d . . .
C52 C 1.1245(5) 0.0752(3) 0.6286(2) 0.0729(17) Uani 1 1 d . . .
H52 H 1.1741 0.0799 0.6177 0.087 Uiso 1 1 calc R . .
C53 C 1.1210(5) 0.0271(3) 0.6614(2) 0.0751(17) Uani 1 1 d . . .
H53 H 1.1666 -0.0014 0.6714 0.090 Uiso 1 1 calc R . .
C54 C 0.9702(5) 0.2087(3) 0.4904(3) 0.0728(16) Uani 1 1 d . . .
H54 H 0.9163 0.2193 0.4676 0.087 Uiso 1 1 calc R . .
C55 C 0.9748(5) 0.1783(3) 0.5359(3) 0.0772(18) Uani 1 1 d . . .
H55 H 0.9234 0.1700 0.5441 0.093 Uiso 1 1 calc R . .
C56 C 1.0541(5) 0.1600(3) 0.5697(2) 0.0717(16) Uani 1 1 d . . .
C57 C 1.1297(5) 0.1799(4) 0.5584(3) 0.0782(18) Uani 1 1 d . . .
H57 H 1.1843 0.1725 0.5818 0.094 Uiso 1 1 calc R . .
C58 C 1.1242(5) 0.2103(3) 0.5134(3) 0.0736(17) Uani 1 1 d . . .
H58 H 1.1750 0.2226 0.5060 0.088 Uiso 1 1 calc R . .
C59 C 1.0411(5) 0.2476(3) 0.4275(2) 0.0729(16) Uani 1 1 d . . .
H59A H 1.0972 0.2654 0.4283 0.087 Uiso 1 1 calc R . .
H59B H 0.9971 0.2800 0.4178 0.087 Uiso 1 1 calc R . .
C60 C 1.0185(4) 0.1949(3) 0.3888(2) 0.0684(16) Uani 1 1 d . . .
C61 C 0.9324(5) 0.1848(4) 0.3594(3) 0.0796(19) Uani 1 1 d . . .
H61 H 0.8883 0.2123 0.3608 0.096 Uiso 1 1 calc R . .
C62 C 0.9135(5) 0.1324(4) 0.3274(3) 0.0767(17) Uani 1 1 d . . .
H62 H 0.8561 0.1246 0.3081 0.092 Uiso 1 1 calc R . .
C63 C 0.9786(4) 0.0923(3) 0.3242(2) 0.0660(15) Uani 1 1 d . . .
C64 C 1.0629(4) 0.1024(3) 0.3525(2) 0.0702(15) Uani 1 1 d . . .
H64 H 1.1066 0.0749 0.3503 0.084 Uiso 1 1 calc R . .
C65 C 1.0839(5) 0.1545(3) 0.3850(3) 0.0726(16) Uani 1 1 d . . .
H65 H 1.1417 0.1620 0.4039 0.087 Uiso 1 1 calc R . .
C66 C 1.0450(6) -0.0334(3) 0.7110(2) 0.0784(19) Uani 1 1 d . . .
H66A H 1.0004 -0.0263 0.7280 0.094 Uiso 1 1 calc R . .
H66B H 1.1005 -0.0397 0.7372 0.094 Uiso 1 1 calc R . .
N1 N 1.0511(4) 0.0220(3) 0.67859(19) 0.0714(14) Uani 1 1 d . . .
N2 N 1.0450(4) 0.2227(2) 0.47938(19) 0.0677(13) Uani 1 1 d . . .
O1 O 0.2114(3) 0.06695(19) 0.77050(15) 0.0628(10) Uani 1 1 d . . .
O2 O 0.3299(3) 0.0954(2) 0.73457(17) 0.0676(10) Uani 1 1 d . . .
O3 O 0.2608(3) -0.03717(19) 0.77904(16) 0.0634(10) Uani 1 1 d . . .
O4 O 0.3806(3) -0.0083(2) 0.74349(17) 0.0674(10) Uani 1 1 d . . .
O5 O -0.1361(3) 0.3393(2) 0.42201(15) 0.0632(10) Uani 1 1 d . . .
O6 O -0.2566(3) 0.3140(2) 0.45764(15) 0.0649(10) Uani 1 1 d . . .
O7 O -0.0378(2) 0.34727(19) 0.50601(14) 0.0604(9) Uani 1 1 d . . .
O8 O -0.1569(3) 0.3172(2) 0.54128(16) 0.0671(10) Uani 1 1 d . . .
Si1 Si 0.31283(10) 0.03355(8) 0.77216(6) 0.0587(4) Uani 1 1 d . . .
Si2 Si -0.15329(10) 0.34936(8) 0.48278(6) 0.0597(4) Uani 1 1 d . . .
S1 S 0.3950(5) 0.1285(3) 0.6183(3) 0.208(2) Uani 1 1 d . . .
O9 O 0.2988(9) 0.1015(10) 0.5877(5) 0.249(8) Uani 1 1 d . . .
C67 C 0.4501(9) 0.0719(8) 0.6561(6) 0.158(5) Uani 1 1 d . . .
H67A H 0.4261 0.0654 0.6842 0.237 Uiso 1 1 calc R . .
H67B H 0.5105 0.0835 0.6694 0.237 Uiso 1 1 calc R . .
H67C H 0.4454 0.0342 0.6366 0.237 Uiso 1 1 calc R . .
C68 C 0.440(4) 0.1364(16) 0.5722(10) 0.42(3) Uani 1 1 d . . .
H68A H 0.4132 0.1702 0.5503 0.627 Uiso 1 1 calc R . .
H68B H 0.4331 0.0986 0.5525 0.627 Uiso 1 1 calc R . .
H68C H 0.5017 0.1449 0.5868 0.627 Uiso 1 1 calc R . .
S2A S 0.3119(3) 0.3000(3) 0.4333(2) 0.139(3) Uani 0.613(13) 1 d PD A 1
O10A O 0.253(2) 0.2998(15) 0.3775(7) 0.265(15) Uani 0.613(13) 1 d PD A 1
C70A C 0.2569(14) 0.2544(15) 0.4569(8) 0.167(14) Uani 0.613(13) 1 d PD A 1
H70A H 0.1962 0.2573 0.4376 0.250 Uiso 0.613(13) 1 calc PR A 1
H70B H 0.2642 0.2656 0.4921 0.250 Uiso 0.613(13) 1 calc PR A 1
H70C H 0.2768 0.2125 0.4553 0.250 Uiso 0.613(13) 1 calc PR A 1
S2B S 0.2967(11) 0.2373(9) 0.4069(8) 0.266(13) Uani 0.387(13) 1 d PD A 2
O10B O 0.295(3) 0.275(2) 0.3575(16) 0.210(17) Uani 0.387(13) 1 d P A 2
C70B C 0.2475(18) 0.2641(15) 0.4398(10) 0.098(9) Uani 0.387(13) 1 d PD A 2
H70D H 0.1860 0.2630 0.4220 0.147 Uiso 0.387(13) 1 calc PR A 2
H70E H 0.2654 0.3065 0.4479 0.147 Uiso 0.387(13) 1 calc PR A 2
H70F H 0.2589 0.2405 0.4710 0.147 Uiso 0.387(13) 1 calc PR A 2
C69 C 0.4085(11) 0.2512(12) 0.4388(6) 0.200(8) Uani 1 1 d . . .
H69A H 0.4523 0.2601 0.4707 0.300 Uiso 0.613(13) 1 calc PR A 1
H69B H 0.4314 0.2599 0.4107 0.300 Uiso 0.613(13) 1 calc PR A 1
H69C H 0.3923 0.2081 0.4380 0.300 Uiso 0.613(13) 1 calc PR A 1
H69D H 0.4156 0.2628 0.4739 0.300 Uiso 0.387(13) 1 d PR A 2
H69E H 0.4346 0.2823 0.4227 0.300 Uiso 0.387(13) 1 d PR A 2
H69F H 0.4366 0.2119 0.4380 0.300 Uiso 0.387(13) 1 d PR A 2
O21B O 0.3399(19) 0.250(4) 0.5507(16) 0.46(6) Uani 0.387(13) 1 d P A 2
S3A S 0.5229(4) 0.3422(3) 0.56774(18) 0.130(3) Uani 0.623(14) 1 d P B 1
S3B S 0.5724(10) 0.3168(8) 0.5997(6) 0.187(7) Uani 0.377(14) 1 d P B 2
O11 O 0.5104(11) 0.2741(8) 0.5676(6) 0.239(7) Uani 1 1 d . . .
C71 C 0.5017(8) 0.3714(8) 0.6211(5) 0.142(4) Uani 1 1 d . . .
H71A H 0.4402 0.3679 0.6172 0.213 Uiso 0.623(14) 1 calc PR B 1
H71B H 0.5187 0.4144 0.6252 0.213 Uiso 0.623(14) 1 calc PR B 1
H71C H 0.5341 0.3483 0.6508 0.213 Uiso 0.623(14) 1 calc PR B 1
H71D H 0.4434 0.3549 0.6127 0.213 Uiso 0.377(14) 1 d PR B 2
H71E H 0.5006 0.4109 0.6044 0.213 Uiso 0.377(14) 1 d PR B 2
H71F H 0.5244 0.3767 0.6576 0.213 Uiso 0.377(14) 1 d PR B 2
C72 C 0.6464(10) 0.3574(9) 0.5859(5) 0.169(6) Uani 1 1 d . . .
H72A H 0.6687 0.3428 0.5589 0.253 Uiso 0.623(14) 1 calc PR B 1
H72B H 0.6751 0.3357 0.6172 0.253 Uiso 0.623(14) 1 calc PR B 1
H72C H 0.6573 0.4012 0.5908 0.253 Uiso 0.623(14) 1 calc PR B 1
H72D H 0.6619 0.3379 0.5581 0.253 Uiso 0.377(14) 1 d PR B 2
H72E H 0.6973 0.3603 0.6153 0.253 Uiso 0.377(14) 1 d PR B 2
H72F H 0.6240 0.3984 0.5758 0.253 Uiso 0.377(14) 1 d PR B 2
S4A S 0.7242(3) 0.1851(2) 0.57284(14) 0.1033(19) Uani 0.648(11) 1 d P C 1
S4B S 0.6979(16) 0.1294(16) 0.5273(15) 0.46(4) Uani 0.352(11) 1 d P C 2
O12 O 0.7928(6) 0.1424(6) 0.5610(4) 0.174(4) Uani 1 1 d . . .
C73 C 0.6521(8) 0.2049(7) 0.5146(6) 0.148(5) Uani 1 1 d . . .
H73A H 0.6810 0.2312 0.4961 0.222 Uiso 0.648(11) 1 calc PR C 1
H73B H 0.6033 0.2267 0.5201 0.222 Uiso 0.648(11) 1 calc PR C 1
H73C H 0.6318 0.1679 0.4950 0.222 Uiso 0.648(11) 1 calc PR C 1
H73D H 0.6833 0.2285 0.4957 0.222 Uiso 0.352(11) 1 d PR C 2
H73E H 0.6564 0.2254 0.5466 0.222 Uiso 0.352(11) 1 d PR C 2
H73F H 0.5917 0.2017 0.4948 0.222 Uiso 0.352(11) 1 d PR C 2
C74 C 0.6496(14) 0.1338(10) 0.5934(8) 0.209(9) Uani 1 1 d . . .
H74A H 0.6784 0.1179 0.6271 0.314 Uiso 0.648(11) 1 calc PR C 1
H74B H 0.6327 0.0998 0.5696 0.314 Uiso 0.648(11) 1 calc PR C 1
H74C H 0.5985 0.1568 0.5942 0.314 Uiso 0.648(11) 1 calc PR C 1
H74D H 0.6848 0.1119 0.6230 0.314 Uiso 0.352(11) 1 d PR C 2
H74E H 0.5920 0.1160 0.5826 0.314 Uiso 0.352(11) 1 d PR C 2
H74F H 0.6458 0.1769 0.6019 0.314 Uiso 0.352(11) 1 d PR C 2
S5A S 0.9788(3) 0.4966(3) 0.63575(19) 0.124(3) Uani 0.639(14) 1 d P D 1
C75A C 0.8816(11) 0.4692(9) 0.6327(6) 0.115(5) Uani 0.639(14) 1 d P D 1
H75A H 0.8440 0.4725 0.5981 0.173 Uiso 0.639(14) 1 calc PR D 1
H75B H 0.8574 0.4928 0.6552 0.173 Uiso 0.639(14) 1 calc PR D 1
H75C H 0.8866 0.4263 0.6431 0.173 Uiso 0.639(14) 1 calc PR D 1
O13A O 0.9620(15) 0.5695(9) 0.6316(8) 0.175(9) Uani 0.639(14) 1 d P D 1
C76A C 1.0352(8) 0.4906(9) 0.6921(5) 0.114(6) Uani 0.639(14) 1 d P D 1
H76A H 1.0935 0.5046 0.6953 0.171 Uiso 0.639(14) 1 calc PR D 1
H76B H 1.0369 0.4478 0.7026 0.171 Uiso 0.639(14) 1 calc PR D 1
H76C H 1.0104 0.5155 0.7136 0.171 Uiso 0.639(14) 1 calc PR D 1
O13B O 0.9603(18) 0.5420(11) 0.6483(6) 0.095(7) Uani 0.361(14) 1 d P D 2
S6 S 0.2971(6) 0.9376(4) 0.6001(3) 0.113(3) Uani 0.373(11) 1 d P E 1
C78 C 0.241(2) 0.8643(15) 0.5953(15) 0.142(12) Uani 0.373(11) 1 d P E 1
H78A H 0.2580 0.8442 0.6282 0.213 Uiso 0.373(11) 1 calc PR E 1
H78B H 0.2570 0.8384 0.5706 0.213 Uiso 0.373(11) 1 calc PR E 1
H78C H 0.1793 0.8712 0.5844 0.213 Uiso 0.373(11) 1 calc PR E 1
O14 O 0.3880(14) 0.9142(15) 0.5932(10) 0.166(11) Uani 0.373(11) 1 d P E 1
C77 C 0.274(4) 0.969(3) 0.5439(18) 0.23(3) Uani 0.373(11) 1 d P E 1
H77A H 0.3049 1.0077 0.5462 0.351 Uiso 0.373(11) 1 calc PR E 1
H77B H 0.2126 0.9760 0.5310 0.351 Uiso 0.373(11) 1 calc PR E 1
H77C H 0.2924 0.9414 0.5210 0.351 Uiso 0.373(11) 1 calc PR E 1
O20B O 0.220(3) 0.9185(19) 0.575(2) 0.25(2) Uani 0.373(11) 1 d P E 2
S7A S 0.3334(2) 0.54844(14) 0.70212(14) 0.0811(13) Uani 0.632(9) 1 d PD F 1
C80A C 0.396(2) 0.500(2) 0.6964(15) 0.71(12) Uani 0.632(9) 1 d PD F 1
H80A H 0.4531 0.5088 0.7195 1.058 Uiso 0.632(9) 1 calc PR F 1
H80B H 0.3992 0.5000 0.6616 1.058 Uiso 0.632(9) 1 calc PR F 1
H80C H 0.3770 0.4599 0.7043 1.058 Uiso 0.632(9) 1 calc PR F 1
O15A O 0.3155(13) 0.5376(8) 0.7582(6) 0.119(6) Uani 0.632(9) 1 d PD F 1
S7B S 0.3274(7) 0.4967(5) 0.7111(4) 0.139(4) Uani 0.368(9) 1 d PD F 2
O15B O 0.3967(15) 0.4785(8) 0.6988(16) 0.197(18) Uani 0.368(9) 1 d P F 2
C80B C 0.321(3) 0.5504(9) 0.7446(10) 0.070(7) Uani 0.368(9) 1 d PD F 2
H80D H 0.3660 0.5474 0.7767 0.105 Uiso 0.368(9) 1 calc PR F 2
H80E H 0.2646 0.5497 0.7507 0.105 Uiso 0.368(9) 1 calc PR F 2
H80F H 0.3272 0.5886 0.7278 0.105 Uiso 0.368(9) 1 calc PR F 2
C79 C 0.2336(6) 0.5229(5) 0.6586(4) 0.105(3) Uani 1 1 d . . .
H79A H 0.1861 0.5469 0.6637 0.158 Uiso 0.632(9) 1 calc PR F 1
H79B H 0.2248 0.4797 0.6646 0.158 Uiso 0.632(9) 1 calc PR F 1
H79C H 0.2356 0.5284 0.6240 0.158 Uiso 0.632(9) 1 calc PR F 1
H79D H 0.1939 0.5453 0.6727 0.158 Uiso 0.368(9) 1 d PR F 2
H79E H 0.2034 0.4886 0.6384 0.158 Uiso 0.368(9) 1 d PR F 2
H79F H 0.2551 0.5502 0.6372 0.158 Uiso 0.368(9) 1 d PR F 2
O16 O 0.0214(18) 0.0335(7) 0.4810(7) 0.303(11) Uani 1 1 d . . .
O17 O 0.1567(7) 0.5384(6) 0.7724(4) 0.187(5) Uani 1 1 d . . .
O18A O 0.5948(14) 0.9278(6) 0.6524(6) 0.145(9) Uani 0.50(3) 1 d P G 1
O18B O 0.598(3) 0.944(3) 0.6010(15) 0.38(4) Uani 0.50(3) 1 d P G 2
O19 O 0.6980(9) 0.9421(11) 0.6321(9) 0.301(10) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
O1 C1 C2 114.5(5) . .
O1 C1 C6 125.4(5) . .
C2 C1 C6 119.9(5) . .
O2 C2 C1 111.7(5) . .
O2 C2 C3 125.0(5) . .
C1 C2 C3 123.3(5) . .
C2 C3 C4 116.2(5) . .
C5 C4 C3 122.0(5) . .
C5 C4 C11 113.9(5) . .
C3 C4 C11 124.1(5) . .
C4 C5 C6 120.8(5) . .
C4 C5 C8 113.7(5) . .
C6 C5 C8 125.5(5) . .
C5 C6 C1 117.8(5) . .
C5 C8 C13 108.7(4) . .
C5 C8 C7 113.9(5) . .
C13 C8 C7 112.5(5) . .
C5 C8 C9 105.5(5) . .
C13 C8 C9 105.3(5) . .
C7 C8 C9 110.3(5) . .
C10 C9 C8 110.7(5) . .
C9 C10 C11 110.1(5) . .
C12 C11 C14 114.7(5) . .
C12 C11 C4 113.8(5) . .
C14 C11 C4 107.3(5) . .
C12 C11 C10 110.7(5) . .
C14 C11 C10 105.1(5) . .
C4 C11 C10 104.3(4) . .
C14 C13 C18 121.2(5) . .
C14 C13 C8 112.8(5) . .
C18 C13 C8 126.0(5) . .
C15 C14 C13 121.9(5) . .
C15 C14 C11 123.4(5) . .
C13 C14 C11 114.7(5) . .
C14 C15 C17 117.7(5) . .
C18 C16 O8 126.1(5) . .
C18 C16 C17 121.3(5) . .
O8 C16 C17 112.6(5) . .
O7 C17 C15 127.6(5) . .
O7 C17 C16 112.4(5) . .
C15 C17 C16 120.0(5) . .
C16 C18 C13 117.9(5) . .
C24 C19 C20 122.8(5) . .
C24 C19 O3 125.1(5) . .
C20 C19 O3 112.0(5) . .
O4 C20 C21 125.4(5) . .
O4 C20 C19 113.6(5) . .
C21 C20 C19 120.9(6) . .
C20 C21 C22 117.9(5) . .
C23 C22 C21 119.9(5) . .
C23 C22 C29 113.8(5) . .
C21 C22 C29 126.2(5) . .
C24 C23 C22 121.8(5) . .
C24 C23 C26 124.4(5) . .
C22 C23 C26 113.7(5) . .
C19 C24 C23 116.7(5) . .
C25 C26 C23 114.5(5) . .
C25 C26 C31 114.5(5) . .
C23 C26 C31 104.6(5) . .
C25 C26 C27 110.7(5) . .
C23 C26 C27 105.7(5) . .
C31 C26 C27 106.0(5) . .
C28 C27 C26 111.3(5) . .
C27 C28 C29 111.0(5) . .
C22 C29 C32 105.4(5) . .
C22 C29 C30 113.3(6) . .
C32 C29 C30 112.8(5) . .
C22 C29 C28 106.8(5) . .
C32 C29 C28 106.2(5) . .
C30 C29 C28 111.8(5) . .
C32 C31 C36 121.5(6) . .
C32 C31 C26 114.5(5) . .
C36 C31 C26 124.0(5) . .
C31 C32 C33 121.1(5) . .
C31 C32 C29 113.5(5) . .
C33 C32 C29 125.2(5) . .
C32 C33 C34 118.6(5) . 3_556
O6 C34 C33 127.1(5) . 3_556
O6 C34 C35 112.7(5) . .
C33 C34 C35 120.2(5) 3_556 .
O5 C35 C36 125.8(5) . 3_556
O5 C35 C34 113.1(5) . .
C36 C35 C34 121.0(5) 3_556 .
C35 C36 C31 117.6(5) 3_556 .
C38 C37 C42 115.6(7) . .
C38 C37 Si1 121.8(5) . .
C42 C37 Si1 122.5(5) . .
C37 C38 C39 122.5(8) . .
C40 C39 C38 119.3(9) . .
C39 C40 C41 121.1(8) . .
C42 C41 C40 117.3(9) . .
C41 C42 C37 124.0(8) . .
C44 C43 C48 114.7(7) . .
C44 C43 Si2 123.5(5) . .
C48 C43 Si2 121.8(5) . .
C45 C44 C43 124.9(8) . .
C44 C45 C46 117.6(8) . .
C47 C46 C45 118.8(8) . .
C46 C47 C48 121.2(8) . .
C47 C48 C43 122.8(8) . .
N1 C49 C50 118.4(7) . .
C51 C50 C49 120.6(7) . .
C52 C51 C50 117.3(6) . .
C52 C51 C56 120.0(6) . .
C50 C51 C56 122.4(7) . .
C53 C52 C51 121.4(7) . .
N1 C53 C52 119.1(7) . .
N2 C54 C55 119.2(7) . .
C54 C55 C56 121.7(7) . .
C55 C56 C57 116.6(6) . .
C55 C56 C51 120.0(6) . .
C57 C56 C51 123.1(7) . .
C58 C57 C56 120.7(7) . .
N2 C58 C57 120.3(7) . .
N2 C59 C60 108.9(5) . .
C65 C60 C61 120.0(7) . .
C65 C60 C59 119.2(6) . .
C61 C60 C59 120.7(6) . .
C60 C61 C62 118.5(6) . .
C63 C62 C61 121.1(6) . .
C64 C63 C62 120.4(6) . .
C64 C63 C66 119.8(6) . 3_756
C62 C63 C66 119.7(6) . 3_756
C63 C64 C65 119.9(6) . .
C60 C65 C64 120.0(7) . .
N1 C66 C63 109.0(5) . 3_756
C53 N1 C49 123.0(6) . .
C53 N1 C66 118.5(6) . .
C49 N1 C66 118.5(6) . .
C54 N2 C58 121.0(5) . .
C54 N2 C59 119.8(6) . .
C58 N2 C59 119.0(6) . .
C1 O1 Si1 111.3(3) . .
C2 O2 Si1 112.8(4) . .
C19 O3 Si1 112.0(3) . .
C20 O4 Si1 112.5(4) . .
C35 O5 Si2 112.4(4) . .
C34 O6 Si2 112.8(3) . .
C17 O7 Si2 113.2(3) . .
C16 O8 Si2 112.4(4) . .
O2 Si1 O4 84.6(2) . .
O2 Si1 O1 88.64(19) . .
O4 Si1 O1 151.7(2) . .
O2 Si1 O3 151.1(2) . .
O4 Si1 O3 88.8(2) . .
O1 Si1 O3 83.9(2) . .
O2 Si1 C37 105.6(3) . .
O4 Si1 C37 104.0(2) . .
O1 Si1 C37 104.3(2) . .
O3 Si1 C37 103.4(2) . .
O8 Si2 O6 84.5(2) . .
O8 Si2 O5 149.1(2) . .
O6 Si2 O5 88.33(19) . .
O8 Si2 O7 88.62(19) . .
O6 Si2 O7 152.7(2) . .
O5 Si2 O7 84.13(19) . .
O8 Si2 C43 107.1(2) . .
O6 Si2 C43 103.2(3) . .
O5 Si2 C43 103.8(2) . .
O7 Si2 C43 104.0(2) . .
C68 S1 O9 102.2(17) . .
C68 S1 C67 106.0(19) . .
O9 S1 C67 107.7(10) . .
O10A S2A C70A 98.4(15) . .
O10A S2A C69 109.9(15) . .
C70A S2A C69 99.7(14) . .
C70B S2B O10B 116(2) . .
C70B S2B C69 106.3(17) . .
O10B S2B C69 96(2) . .
S2B C69 S2A 49.5(8) . .
O11 S3A C71 107.8(9) . .
O11 S3A C72 107.4(10) . .
C71 S3A C72 99.6(7) . .
O11 S3B C72 129.0(15) . .
O11 S3B C71 102.7(12) . .
C72 S3B C71 107.1(13) . .
S3B O11 S3A 45.5(7) . .
S3A C71 S3B 36.9(5) . .
S3B C72 S3A 36.0(6) . .
O12 S4A C73 106.3(7) . .
O12 S4A C74 105.9(9) . .
C73 S4A C74 96.3(9) . .
O12 S4B C73 103.1(19) . .
O12 S4B C74 92(2) . .
C73 S4B C74 84(2) . .
S4A O12 S4B 66(2) . .
S4A C73 S4B 57.8(13) . .
S4A C74 S4B 49.2(8) . .
C76A S5A O13A 101.0(11) . .
C76A S5A C75A 106.8(8) . .
O13A S5A C75A 102.3(11) . .
O14 S6 C77 89(3) . .
O14 S6 C78 99.4(17) . .
C77 S6 C78 109(3) . .
C80A S7A O15A 107.8(15) . .
C80A S7A C79 102.6(19) . .
O15A S7A C79 101.9(8) . .
O15B S7B C80B 127(2) . .
O15B S7B C79 117.0(18) . .
C80B S7B C79 92.7(16) . .
S7A C79 S7B 37.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.362(7) .
C1 C2 1.378(8) .
C1 C6 1.408(8) .
C2 O2 1.375(7) .
C2 C3 1.382(9) .
C3 C4 1.404(8) .
C4 C5 1.384(8) .
C4 C11 1.558(8) .
C5 C6 1.396(8) .
C5 C8 1.522(8) .
C7 C8 1.567(8) .
C8 C13 1.550(8) .
C8 C9 1.572(9) .
C9 C10 1.528(10) .
C10 C11 1.579(8) .
C11 C12 1.524(9) .
C11 C14 1.551(8) .
C13 C14 1.379(8) .
C13 C18 1.389(9) .
C14 C15 1.375(8) .
C15 C17 1.404(8) .
C16 C18 1.376(8) .
C16 O8 1.387(7) .
C16 C17 1.408(8) .
C17 O7 1.358(7) .
C19 C24 1.365(8) .
C19 C20 1.390(8) .
C19 O3 1.400(7) .
C20 O4 1.375(8) .
C20 C21 1.375(9) .
C21 C22 1.405(9) .
C22 C23 1.400(8) .
C22 C29 1.508(9) .
C23 C24 1.397(8) .
C23 C26 1.534(8) .
C25 C26 1.532(9) .
C26 C31 1.543(9) .
C26 C27 1.594(8) .
C27 C28 1.482(10) .
C28 C29 1.574(9) .
C29 C32 1.556(8) .
C29 C30 1.554(9) .
C31 C32 1.364(8) .
C31 C36 1.411(8) .
C32 C33 1.392(9) .
C33 C34 1.395(8) 3_556
C34 O6 1.358(7) .
C34 C33 1.395(8) 3_556
C34 C35 1.404(9) .
C35 O5 1.357(7) .
C35 C36 1.388(8) 3_556
C36 C35 1.388(8) 3_556
C37 C38 1.335(10) .
C37 C42 1.375(10) .
C37 Si1 1.885(6) .
C38 C39 1.422(13) .
C39 C40 1.293(14) .
C40 C41 1.398(15) .
C41 C42 1.360(12) .
C43 C44 1.377(10) .
C43 C48 1.383(10) .
C43 Si2 1.881(7) .
C44 C45 1.357(12) .
C45 C46 1.427(13) .
C46 C47 1.338(12) .
C47 C48 1.366(12) .
C49 N1 1.347(10) .
C49 C50 1.400(10) .
C50 C51 1.393(10) .
C51 C52 1.385(10) .
C51 C56 1.463(9) .
C52 C53 1.376(10) .
C53 N1 1.339(9) .
C54 N2 1.350(9) .
C54 C55 1.382(10) .
C55 C56 1.387(11) .
C56 C57 1.400(10) .
C57 C58 1.369(10) .
C58 N2 1.356(9) .
C59 N2 1.492(8) .
C59 C60 1.515(10) .
C60 C65 1.387(10) .
C60 C61 1.391(10) .
C61 C62 1.400(11) .
C62 C63 1.374(10) .
C63 C64 1.358(9) .
C63 C66 1.565(10) 3_756
C64 C65 1.406(10) .
C66 N1 1.501(9) .
C66 C63 1.565(10) 3_756
O1 Si1 1.762(4) .
O2 Si1 1.747(4) .
O3 Si1 1.769(4) .
O4 Si1 1.757(4) .
O5 Si2 1.767(4) .
O6 Si2 1.763(4) .
O7 Si2 1.767(4) .
O8 Si2 1.752(5) .
S1 C68 1.63(3) .
S1 O9 1.626(17) .
S1 C67 1.667(15) .
S2A O10A 1.534(15) .
S2A C70A 1.574(17) .
S2A C69 1.84(2) .
S2B C70B 1.472(18) .
S2B O10B 1.56(4) .
S2B C69 1.77(2) .
S3A O11 1.475(17) .
S3A C71 1.704(14) .
S3A C72 1.917(17) .
S3B O11 1.441(19) .
S3B C72 1.60(2) .
S3B C71 1.84(2) .
S4A O12 1.536(12) .
S4A C73 1.716(14) .
S4A C74 1.829(16) .
S4B O12 1.55(2) .
S4B C73 1.77(4) .
S4B C74 2.16(5) .
S5A C76A 1.538(13) .
S5A O13A 1.59(2) .
S5A C75A 1.641(17) .
S6 O14 1.60(3) .
S6 C77 1.61(4) .
S6 C78 1.80(3) .
S7A C80A 1.49(2) .
S7A O15A 1.649(13) .
S7A C79 1.771(11) .
S7B O15B 1.31(3) .
S7B C80B 1.493(17) .
S7B C79 1.830(14) .
O18B O19 1.57(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 O2 -0.9(7) . .
C6 C1 C2 O2 -177.3(5) . .
O1 C1 C2 C3 176.9(5) . .
C6 C1 C2 C3 0.4(9) . .
O2 C2 C3 C4 177.5(5) . .
C1 C2 C3 C4 0.1(8) . .
C2 C3 C4 C5 -0.2(8) . .
C2 C3 C4 C11 177.7(5) . .
C3 C4 C5 C6 -0.2(8) . .
C11 C4 C5 C6 -178.3(5) . .
C3 C4 C5 C8 177.9(5) . .
C11 C4 C5 C8 -0.2(6) . .
C4 C5 C6 C1 0.7(8) . .
C8 C5 C6 C1 -177.2(5) . .
O1 C1 C6 C5 -176.8(5) . .
C2 C1 C6 C5 -0.8(8) . .
C4 C5 C8 C13 53.5(6) . .
C6 C5 C8 C13 -128.5(6) . .
C4 C5 C8 C7 179.8(5) . .
C6 C5 C8 C7 -2.2(8) . .
C4 C5 C8 C9 -59.1(6) . .
C6 C5 C8 C9 118.9(6) . .
C5 C8 C9 C10 57.0(6) . .
C13 C8 C9 C10 -58.0(6) . .
C7 C8 C9 C10 -179.6(5) . .
C8 C9 C10 C11 0.9(7) . .
C5 C4 C11 C12 -180.0(5) . .
C3 C4 C11 C12 2.0(7) . .
C5 C4 C11 C14 -51.9(6) . .
C3 C4 C11 C14 130.1(5) . .
C5 C4 C11 C10 59.3(6) . .
C3 C4 C11 C10 -118.7(6) . .
C9 C10 C11 C12 -179.8(5) . .
C9 C10 C11 C14 55.8(6) . .
C9 C10 C11 C4 -57.0(6) . .
C5 C8 C13 C14 -53.6(6) . .
C7 C8 C13 C14 179.3(5) . .
C9 C8 C13 C14 59.1(6) . .
C5 C8 C13 C18 127.7(6) . .
C7 C8 C13 C18 0.6(8) . .
C9 C8 C13 C18 -119.6(6) . .
C18 C13 C14 C15 1.0(9) . .
C8 C13 C14 C15 -177.8(5) . .
C18 C13 C14 C11 179.0(5) . .
C8 C13 C14 C11 0.3(7) . .
C12 C11 C14 C15 -2.8(8) . .
C4 C11 C14 C15 -130.4(6) . .
C10 C11 C14 C15 119.0(6) . .
C12 C11 C14 C13 179.2(5) . .
C4 C11 C14 C13 51.6(6) . .
C10 C11 C14 C13 -59.0(6) . .
C13 C14 C15 C17 -0.8(8) . .
C11 C14 C15 C17 -178.7(5) . .
C14 C15 C17 O7 -177.3(5) . .
C14 C15 C17 C16 0.1(8) . .
C18 C16 C17 O7 178.3(5) . .
O8 C16 C17 O7 0.4(7) . .
C18 C16 C17 C15 0.5(9) . .
O8 C16 C17 C15 -177.3(5) . .
O8 C16 C18 C13 177.2(5) . .
C17 C16 C18 C13 -0.4(9) . .
C14 C13 C18 C16 -0.4(9) . .
C8 C13 C18 C16 178.2(5) . .
C24 C19 C20 O4 177.7(5) . .
O3 C19 C20 O4 0.0(7) . .
C24 C19 C20 C21 0.5(9) . .
O3 C19 C20 C21 -177.3(5) . .
O4 C20 C21 C22 -176.2(5) . .
C19 C20 C21 C22 0.7(8) . .
C20 C21 C22 C23 -1.1(8) . .
C20 C21 C22 C29 175.2(5) . .
C21 C22 C23 C24 0.2(8) . .
C29 C22 C23 C24 -176.5(5) . .
C21 C22 C23 C26 175.8(5) . .
C29 C22 C23 C26 -0.8(7) . .
C20 C19 C24 C23 -1.3(8) . .
O3 C19 C24 C23 176.1(5) . .
C22 C23 C24 C19 0.9(8) . .
C26 C23 C24 C19 -174.2(5) . .
C24 C23 C26 C25 -5.0(8) . .
C22 C23 C26 C25 179.6(5) . .
C24 C23 C26 C31 121.2(6) . .
C22 C23 C26 C31 -54.2(6) . .
C24 C23 C26 C27 -127.2(6) . .
C22 C23 C26 C27 57.4(6) . .
C25 C26 C27 C28 -179.3(5) . .
C23 C26 C27 C28 -54.8(7) . .
C31 C26 C27 C28 55.9(7) . .
C26 C27 C28 C29 -0.8(8) . .
C23 C22 C29 C32 55.2(6) . .
C21 C22 C29 C32 -121.2(6) . .
C23 C22 C29 C30 179.0(5) . .
C21 C22 C29 C30 2.6(8) . .
C23 C22 C29 C28 -57.5(6) . .
C21 C22 C29 C28 126.1(6) . .
C27 C28 C29 C22 56.8(7) . .
C27 C28 C29 C32 -55.3(7) . .
C27 C28 C29 C30 -178.8(6) . .
C25 C26 C31 C32 -178.3(5) . .
C23 C26 C31 C32 55.5(6) . .
C27 C26 C31 C32 -55.9(6) . .
C25 C26 C31 C36 3.9(8) . .
C23 C26 C31 C36 -122.3(6) . .
C27 C26 C31 C36 126.2(6) . .
C36 C31 C32 C33 1.3(9) . .
C26 C31 C32 C33 -176.6(5) . .
C36 C31 C32 C29 176.3(5) . .
C26 C31 C32 C29 -1.6(7) . .
C22 C29 C32 C31 -54.3(7) . .
C30 C29 C32 C31 -178.4(5) . .
C28 C29 C32 C31 58.8(6) . .
C22 C29 C32 C33 120.5(6) . .
C30 C29 C32 C33 -3.6(9) . .
C28 C29 C32 C33 -126.4(6) . .
C31 C32 C33 C34 0.4(9) . 3_556
C29 C32 C33 C34 -174.0(6) . 3_556
O6 C34 C35 O5 1.7(7) . .
C33 C34 C35 O5 -175.3(5) 3_556 .
O6 C34 C35 C36 178.5(5) . 3_556
C33 C34 C35 C36 1.5(9) 3_556 3_556
C32 C31 C36 C35 -3.0(8) . 3_556
C26 C31 C36 C35 174.7(5) . 3_556
C42 C37 C38 C39 -2.7(13) . .
Si1 C37 C38 C39 -179.7(8) . .
C37 C38 C39 C40 1.6(17) . .
C38 C39 C40 C41 1.4(18) . .
C39 C40 C41 C42 -3.1(17) . .
C40 C41 C42 C37 1.8(16) . .
C38 C37 C42 C41 1.0(14) . .
Si1 C37 C42 C41 177.9(8) . .
C48 C43 C44 C45 2.7(12) . .
Si2 C43 C44 C45 -175.7(7) . .
C43 C44 C45 C46 -1.4(13) . .
C44 C45 C46 C47 0.8(13) . .
C45 C46 C47 C48 -1.6(14) . .
C46 C47 C48 C43 3.1(15) . .
C44 C43 C48 C47 -3.4(12) . .
Si2 C43 C48 C47 175.0(7) . .
N1 C49 C50 C51 -0.1(9) . .
C49 C50 C51 C52 -4.3(9) . .
C49 C50 C51 C56 170.0(6) . .
C50 C51 C52 C53 5.6(9) . .
C56 C51 C52 C53 -168.7(6) . .
C51 C52 C53 N1 -2.6(10) . .
N2 C54 C55 C56 -2.3(10) . .
C54 C55 C56 C57 7.1(10) . .
C54 C55 C56 C51 -166.8(6) . .
C52 C51 C56 C55 147.9(6) . .
C50 C51 C56 C55 -26.1(9) . .
C52 C51 C56 C57 -25.6(9) . .
C50 C51 C56 C57 160.3(6) . .
C55 C56 C57 C58 -6.6(10) . .
C51 C56 C57 C58 167.1(6) . .
C56 C57 C58 N2 1.3(10) . .
N2 C59 C60 C65 -80.7(7) . .
N2 C59 C60 C61 95.8(7) . .
C65 C60 C61 C62 2.0(9) . .
C59 C60 C61 C62 -174.5(6) . .
C60 C61 C62 C63 -1.4(10) . .
C61 C62 C63 C64 0.7(10) . .
C61 C62 C63 C66 178.7(6) . 3_756
C62 C63 C64 C65 -0.5(9) . .
C66 C63 C64 C65 -178.6(6) 3_756 .
C61 C60 C65 C64 -1.9(9) . .
C59 C60 C65 C64 174.6(6) . .
C63 C64 C65 C60 1.2(10) . .
C52 C53 N1 C49 -2.1(9) . .
C52 C53 N1 C66 175.4(6) . .
C50 C49 N1 C53 3.4(9) . .
C50 C49 N1 C66 -174.1(6) . .
C63 C66 N1 C53 -74.1(8) 3_756 .
C63 C66 N1 C49 103.6(7) 3_756 .
C55 C54 N2 C58 -3.4(9) . .
C55 C54 N2 C59 171.8(6) . .
C57 C58 N2 C54 3.9(10) . .
C57 C58 N2 C59 -171.3(6) . .
C60 C59 N2 C54 -74.5(7) . .
C60 C59 N2 C58 100.8(7) . .
C2 C1 O1 Si1 7.8(6) . .
C6 C1 O1 Si1 -176.0(5) . .
C1 C2 O2 Si1 -6.6(6) . .
C3 C2 O2 Si1 175.8(5) . .
C24 C19 O3 Si1 175.3(4) . .
C20 C19 O3 Si1 -7.1(6) . .
C21 C20 O4 Si1 -175.7(5) . .
C19 C20 O4 Si1 7.2(6) . .
C36 C35 O5 Si2 176.2(5) 3_556 .
C34 C35 O5 Si2 -7.2(6) . .
C33 C34 O6 Si2 -178.6(5) 3_556 .
C35 C34 O6 Si2 4.7(6) . .
C15 C17 O7 Si2 -176.7(5) . .
C16 C17 O7 Si2 5.8(6) . .
C18 C16 O8 Si2 175.8(5) . .
C17 C16 O8 Si2 -6.4(6) . .
C2 O2 Si1 O4 161.5(4) . .
C2 O2 Si1 O1 9.1(4) . .
C2 O2 Si1 O3 83.9(6) . .
C2 O2 Si1 C37 -95.4(4) . .
C20 O4 Si1 O2 -161.0(4) . .
C20 O4 Si1 O1 -84.0(6) . .
C20 O4 Si1 O3 -9.2(4) . .
C20 O4 Si1 C37 94.3(4) . .
C1 O1 Si1 O2 -9.4(4) . .
C1 O1 Si1 O4 -85.4(6) . .
C1 O1 Si1 O3 -161.3(4) . .
C1 O1 Si1 C37 96.3(4) . .
C19 O3 Si1 O2 85.7(5) . .
C19 O3 Si1 O4 9.2(4) . .
C19 O3 Si1 O1 161.7(4) . .
C19 O3 Si1 C37 -95.0(4) . .
C38 C37 Si1 O2 -26.8(7) . .
C42 C37 Si1 O2 156.4(6) . .
C38 C37 Si1 O4 61.4(7) . .
C42 C37 Si1 O4 -115.4(7) . .
C38 C37 Si1 O1 -119.4(7) . .
C42 C37 Si1 O1 63.8(7) . .
C38 C37 Si1 O3 153.5(6) . .
C42 C37 Si1 O3 -23.2(7) . .
C16 O8 Si2 O6 161.5(4) . .
C16 O8 Si2 O5 84.1(5) . .
C16 O8 Si2 O7 7.9(4) . .
C16 O8 Si2 C43 -96.3(4) . .
C34 O6 Si2 O8 -157.0(4) . .
C34 O6 Si2 O5 -7.2(4) . .
C34 O6 Si2 O7 -80.9(6) . .
C34 O6 Si2 C43 96.6(4) . .
C35 O5 Si2 O8 84.5(5) . .
C35 O5 Si2 O6 8.1(4) . .
C35 O5 Si2 O7 161.9(4) . .
C35 O5 Si2 C43 -95.1(4) . .
C17 O7 Si2 O8 -7.8(4) . .
C17 O7 Si2 O6 -83.0(6) . .
C17 O7 Si2 O5 -157.7(4) . .
C17 O7 Si2 C43 99.5(4) . .
C44 C43 Si2 O8 -75.6(6) . .
C48 C43 Si2 O8 106.1(6) . .
C44 C43 Si2 O6 12.6(6) . .
C48 C43 Si2 O6 -165.6(6) . .
C44 C43 Si2 O5 104.2(6) . .
C48 C43 Si2 O5 -74.1(6) . .
C44 C43 Si2 O7 -168.5(6) . .
C48 C43 Si2 O7 13.2(6) . .
C70B S2B C69 S2A -37.5(13) . .
O10B S2B C69 S2A 82(2) . .
O10A S2A C69 S2B -44.9(18) . .
C70A S2A C69 S2B 57.7(14) . .
C72 S3B O11 S3A -68.1(16) . .
C71 S3B O11 S3A 56.6(9) . .
C71 S3A O11 S3B -67.4(11) . .
C72 S3A O11 S3B 39.1(11) . .
O11 S3A C71 S3B 59.3(10) . .
C72 S3A C71 S3B -52.5(10) . .
O11 S3B C71 S3A -59.2(11) . .
C72 S3B C71 S3A 78.9(11) . .
O11 S3B C72 S3A 60.0(16) . .
C71 S3B C72 S3A -63.0(10) . .
O11 S3A C72 S3B -43.5(14) . .
C71 S3A C72 S3B 68.7(13) . .
C73 S4A O12 S4B -41.0(10) . .
C74 S4A O12 S4B 60.7(11) . .
C73 S4B O12 S4A 38.8(18) . .
C74 S4B O12 S4A -45.3(13) . .
O12 S4A C73 S4B 38.4(14) . .
C74 S4A C73 S4B -70.3(15) . .
O12 S4B C73 S4A -37.3(16) . .
C74 S4B C73 S4A 52.9(11) . .
O12 S4A C74 S4B -49.3(10) . .
C73 S4A C74 S4B 59.7(10) . .
O12 S4B C74 S4A 46.2(10) . .
C73 S4B C74 S4A -56.8(10) . .
C80A S7A C79 S7B 49.2(17) . .
O15A S7A C79 S7B -62.3(10) . .
O15B S7B C79 S7A -85.8(12) . .
C80B S7B C79 S7A 49.0(12) . .
