#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:19:16 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/01/1570150.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_1570150
loop_
_publ_author_name
'Xu, Tongle'
'Lv, Jie'
'Zheng, Daming'
'Luo, Zhenghui'
'Jee, Min Hun'
'Ran, Guangliu'
'Chen, Zhanxiang'
'Huang, Zhongyan'
'Ren, Jiaqi'
'Li, Yuxiang'
'Zhang, Cai’e'
'Hu, Hanlin'
'Pauporté, Thierry'
'Zhang, Wenkai'
'Woo, Han Young'
'Yang, Chuluo'
_publ_section_title
;
 Regulating the reorganization energy and crystal packing of
 small-molecule donors enables the high performance of binary
 all-small-molecule organic solar cells with a slow film growth rate
;
_journal_issue                   12
_journal_name_full               'Energy & Environmental Science'
_journal_page_first              5933
_journal_page_last               5943
_journal_paper_doi               10.1039/D3EE02129G
_journal_volume                  16
_journal_year                    2023
_chemical_formula_moiety         'C108 H138 F2 N2 O2 S12 Si2, 2(C4 H8 O)'
_chemical_formula_sum            'C116 H154 F2 N2 O4 S12 Si2'
_chemical_formula_weight         2119.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-09-20 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                82.2010(10)
_cell_angle_beta                 85.7120(10)
_cell_angle_gamma                75.2340(10)
_cell_formula_units_Z            1
_cell_length_a                   12.5553(4)
_cell_length_b                   14.6952(4)
_cell_length_c                   16.3320(5)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.43
_cell_volume                     2884.29(15)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65141
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.109
_diffrn_reflns_theta_min         2.141
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.9398.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       block
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         12677
_refine_ls_number_restraints     373
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0771P)²+1.7431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10211
_reflns_number_total             12677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ee02129g2.cif
_cod_data_source_block           mo_220819_t26_0m
_cod_depositor_comments
'Adding full bibliography for 1570150--1570151.cif.'
_cod_database_code               1570150
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.910
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C10
 1.53 with sigma of 0.01
 C10A-C11A
 1.53 with sigma of 0.01
 C10-C11
 1.53 with sigma of 0.01
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 Si1-C9 \\sim Si1-C9A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 Si1-C10 \\sim Si1-C10A
 with sigma of 0.04
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 Si1-C15 \\sim Si1-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 Si1-C16 \\sim Si1-C16A
 with sigma of 0.04
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C52-C53 \\sim C52-C53A
 with sigma of 0.02
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 C52-C54 \\sim C52-C54A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C35-C36 \\sim C35-C36A
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C35-C37 \\sim C35-C37A
 with sigma of 0.04
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C33 \\sim C35 \\sim C36 \\sim C36A \\sim C37 \\sim C37A \\sim C38 \\sim C38A
\\sim C39 \\sim C39A \\sim C40A \\sim C40: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 2A
Si1 \\sim C9 \\sim C10 \\sim C11 \\sim C9A \\sim C10A \\sim C11A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Si1 \\sim C15 \\sim C16 \\sim C17 \\sim C15A \\sim C16A \\sim C17A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C52 \\sim C53 \\sim C54 \\sim C53A \\sim C54A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=
 Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=FVAR(1)
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(2)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=FVAR(2)
 Sof(H52C)=Sof(H52D)=Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54D)=
 Sof(H54E)=Sof(H54F)=1-FVAR(3)
 Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=FVAR(3)
 Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)=
 Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(4)
 Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(H40C)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C35(H35A,H35B), C35(H35C,H35D),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C49(H49A,H49B),
  C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C52(H52C,H52D), C9(H9A,H9B),
 C10(H10A,H10B), C15(H15A,H15B), C16(H16A,H16B), C53(H53A,H53B), C9A(H9AA,H9AB),
  C10A(H10C,H10D), C15A(H15C,H15D), C16A(H16C,H16D), C53A(H53C,H53D), C55(H55A,
 H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C36A(H36C,H36D),
 C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C19(H19), C22(H22), C32(H32), C42(H42), C43(H43),
 C45(H45)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C40(H40A,H40B,H40C), C11(H11A,H11B,
 H11C), C17(H17A,H17B,H17C), C54(H54A,H54B,H54C), C11A(H11D,H11E,H11F),
 C17A(H17D,H17E,H17F), C54A(H54D,H54E,H54F), C40A(H40D,H40E,H40F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.66191(4) 0.66180(4) 0.39423(3) 0.03636(13) Uani 1 1 d . . . . .
S2 S -0.01618(4) 0.35192(4) 0.48920(3) 0.03726(13) Uani 1 1 d . . . . .
S3 S 0.31019(4) 0.16582(4) 0.53737(3) 0.03826(13) Uani 1 1 d . . . . .
S4 S 0.62155(4) 0.21603(4) 0.42512(4) 0.04103(14) Uani 1 1 d . . . . .
S5 S 0.82961(5) 0.26199(4) 0.32044(4) 0.04938(16) Uani 1 1 d . . . . .
S6 S 0.96850(8) 0.35298(6) 0.19814(6) 0.0853(3) Uani 1 1 d . . . . .
Si1 Si -0.19105(7) 0.70685(7) 0.12928(5) 0.0657(2) Uani 1 1 d D U . . .
F1 F -0.35141(17) 0.81171(11) 0.26020(10) 0.0750(5) Uani 1 1 d . . . . .
O1 O 1.07748(12) 0.08404(12) 0.41966(11) 0.0513(4) Uani 1 1 d . . . . .
N1 N 1.04094(15) 0.20937(14) 0.31667(13) 0.0474(5) Uani 1 1 d . . . . .
C1 C -0.56376(15) 0.57392(14) 0.44962(12) 0.0324(4) Uani 1 1 d . . . . .
C2 C -0.45176(15) 0.54585(14) 0.42775(12) 0.0316(4) Uani 1 1 d . . . . .
C3 C -0.39936(15) 0.58798(14) 0.35233(12) 0.0330(4) Uani 1 1 d . . . . .
C4 C -0.40481(18) 0.68386(15) 0.33821(13) 0.0396(5) Uani 1 1 d . . . . .
H4 H -0.447222 0.726070 0.374440 0.048 Uiso 1 1 calc R U . . .
C5 C -0.3470(2) 0.71698(16) 0.26997(14) 0.0455(5) Uani 1 1 d . . . . .
C6 C -0.28399(19) 0.66217(18) 0.21300(13) 0.0452(5) Uani 1 1 d . . . . .
C7 C -0.28424(18) 0.56598(17) 0.22791(14) 0.0436(5) Uani 1 1 d . . . . .
H7 H -0.245178 0.524501 0.189887 0.052 Uiso 1 1 calc R U . . .
C8 C -0.33923(17) 0.52920(15) 0.29588(13) 0.0395(5) Uani 1 1 d . . . . .
H8 H -0.335995 0.463315 0.304194 0.047 Uiso 1 1 calc R U . . .
C12 C -0.1458(3) 0.6192(3) 0.05430(19) 0.0875(12) Uani 1 1 d . . . . .
H12A H -0.088616 0.639133 0.016138 0.105 Uiso 1 1 calc R U . . .
H12B H -0.110487 0.557440 0.085203 0.105 Uiso 1 1 calc R U . . .
C13 C -0.2334(4) 0.6044(4) 0.0032(2) 0.1147(17) Uani 1 1 d . . . . .
H13A H -0.267825 0.665465 -0.029336 0.138 Uiso 1 1 calc R U . . .
H13B H -0.291421 0.584999 0.040722 0.138 Uiso 1 1 calc R U . . .
C14 C -0.1903(5) 0.5302(5) -0.0558(3) 0.161(3) Uani 1 1 d . . . . .
H14A H -0.142375 0.553843 -0.099149 0.242 Uiso 1 1 calc R U . . .
H14B H -0.252498 0.517330 -0.081021 0.242 Uiso 1 1 calc R U . . .
H14C H -0.148269 0.471684 -0.025116 0.242 Uiso 1 1 calc R U . . .
C18 C -0.38798(14) 0.47153(14) 0.48040(12) 0.0321(4) Uani 1 1 d . . . . .
C19 C -0.26977(15) 0.43451(15) 0.47461(13) 0.0352(4) Uani 1 1 d . . . . .
H19 H -0.223185 0.456825 0.432325 0.042 Uiso 1 1 calc R U . . .
C20 C -0.23246(15) 0.36358(14) 0.53703(12) 0.0336(4) Uani 1 1 d . . . . .
C21 C -0.11846(15) 0.31239(15) 0.54875(12) 0.0345(4) Uani 1 1 d . . . . .
C22 C -0.07490(15) 0.23246(15) 0.60120(13) 0.0355(4) Uani 1 1 d . . . . .
H22 H -0.118660 0.200699 0.638988 0.043 Uiso 1 1 calc R U . . .
C23 C 0.04194(15) 0.20166(14) 0.59366(12) 0.0334(4) Uani 1 1 d . . . . .
C24 C 0.08589(14) 0.26032(14) 0.53500(12) 0.0331(4) Uani 1 1 d . . . . .
C25 C 0.10894(16) 0.11462(15) 0.64465(14) 0.0386(4) Uani 1 1 d . . . . .
H25A H 0.167738 0.132950 0.670822 0.046 Uiso 1 1 calc R U . . .
H25B H 0.145177 0.067412 0.606969 0.046 Uiso 1 1 calc R U . . .
C26 C 0.04298(17) 0.06784(15) 0.71186(14) 0.0409(5) Uani 1 1 d . . . . .
H26A H -0.008820 0.040838 0.685813 0.049 Uiso 1 1 calc R U . . .
H26B H -0.001026 0.116368 0.745718 0.049 Uiso 1 1 calc R U . . .
C27 C 0.11714(18) -0.01052(16) 0.76774(14) 0.0439(5) Uani 1 1 d . . . . .
H27A H 0.159476 -0.059613 0.733758 0.053 Uiso 1 1 calc R U . . .
H27B H 0.170618 0.016403 0.791883 0.053 Uiso 1 1 calc R U . . .
C28 C 0.0549(2) -0.0570(2) 0.83730(17) 0.0581(7) Uani 1 1 d . . . . .
H28A H 0.000860 -0.083232 0.813095 0.070 Uiso 1 1 calc R U . . .
H28B H 0.013124 -0.007921 0.871513 0.070 Uiso 1 1 calc R U . . .
C29 C 0.1283(3) -0.1361(2) 0.89306(19) 0.0710(8) Uani 1 1 d . . . . .
H29A H 0.169018 -0.185939 0.859188 0.085 Uiso 1 1 calc R U . . .
H29B H 0.183092 -0.110311 0.916713 0.085 Uiso 1 1 calc R U . . .
C30 C 0.0646(4) -0.1808(3) 0.9633(2) 0.1041(14) Uani 1 1 d . . . . .
H30A H 0.012092 -0.208784 0.940429 0.156 Uiso 1 1 calc R U . . .
H30B H 0.024546 -0.132093 0.997529 0.156 Uiso 1 1 calc R U . . .
H30C H 0.116159 -0.230318 0.997303 0.156 Uiso 1 1 calc R U . . .
C31 C 0.19904(15) 0.25779(14) 0.50672(12) 0.0331(4) Uani 1 1 d . . . . .
C32 C 0.23404(16) 0.32389(15) 0.45094(13) 0.0375(4) Uani 1 1 d . . . . .
H32 H 0.184767 0.379824 0.426852 0.045 Uiso 1 1 calc R U . . .
C33 C 0.34893(16) 0.30261(16) 0.43192(13) 0.0364(4) Uani 1 1 d . U . . .
C34 C 0.40257(15) 0.21802(15) 0.47623(13) 0.0353(4) Uani 1 1 d . . . . .
C35 C 0.40400(18) 0.36160(19) 0.36928(15) 0.0498(6) Uani 1 1 d D U . . .
H35A H 0.439114 0.399927 0.399011 0.060 Uiso 0.788(4) 1 calc R U P A 1
H35B H 0.463535 0.318486 0.339764 0.060 Uiso 0.788(4) 1 calc R U P A 1
H35C H 0.374187 0.427799 0.381292 0.060 Uiso 0.212(4) 1 calc R U P A 2
H35D H 0.482583 0.344251 0.383250 0.060 Uiso 0.212(4) 1 calc R U P A 2
C36 C 0.3322(2) 0.4264(2) 0.30699(18) 0.0441(7) Uani 0.788(4) 1 d D U P A 1
H36A H 0.278790 0.475504 0.335165 0.053 Uiso 0.788(4) 1 calc R U P A 1
H36B H 0.289904 0.389978 0.281533 0.053 Uiso 0.788(4) 1 calc R U P A 1
C37 C 0.3958(3) 0.4748(3) 0.2390(2) 0.0463(8) Uani 0.788(4) 1 d D U P A 1
H37A H 0.342566 0.518681 0.201051 0.056 Uiso 0.788(4) 1 calc R U P A 1
H37B H 0.435786 0.513152 0.264368 0.056 Uiso 0.788(4) 1 calc R U P A 1
C38 C 0.4775(3) 0.4066(3) 0.1893(3) 0.0608(9) Uani 0.788(4) 1 d D U P A 1
H38A H 0.439537 0.361963 0.171069 0.073 Uiso 0.788(4) 1 calc R U P A 1
H38B H 0.536746 0.369038 0.225805 0.073 Uiso 0.788(4) 1 calc R U P A 1
C39 C 0.5298(4) 0.4537(3) 0.1137(2) 0.0705(11) Uani 0.788(4) 1 d D U P A 1
H39A H 0.472664 0.482803 0.072921 0.085 Uiso 0.788(4) 1 calc R U P A 1
H39B H 0.558534 0.504954 0.130340 0.085 Uiso 0.788(4) 1 calc R U P A 1
C40 C 0.6224(5) 0.3849(4) 0.0736(4) 0.114(2) Uani 0.788(4) 1 d D U P A 1
H40A H 0.674746 0.350055 0.115406 0.171 Uiso 0.788(4) 1 calc R U P A 1
H40B H 0.660332 0.419782 0.030546 0.171 Uiso 0.788(4) 1 calc R U P A 1
H40C H 0.592439 0.340138 0.048781 0.171 Uiso 0.788(4) 1 calc R U P A 1
C41 C 0.51958(15) 0.17268(15) 0.48204(13) 0.0375(4) Uani 1 1 d . . . . .
C42 C 0.56589(17) 0.09288(17) 0.53480(15) 0.0464(5) Uani 1 1 d . . . . .
H42 H 0.523601 0.058610 0.571560 0.056 Uiso 1 1 calc R U . . .
C43 C 0.68122(16) 0.06750(17) 0.52879(15) 0.0459(5) Uani 1 1 d . . . . .
H43 H 0.724798 0.014376 0.561198 0.055 Uiso 1 1 calc R U . . .
C44 C 0.72543(16) 0.12678(15) 0.47151(14) 0.0391(5) Uani 1 1 d . . . . .
C45 C 0.84100(16) 0.11645(15) 0.45145(14) 0.0388(5) Uani 1 1 d . . . . .
H45 H 0.889350 0.066879 0.484195 0.047 Uiso 1 1 calc R U . . .
C46 C 0.89033(16) 0.16733(15) 0.39264(14) 0.0395(5) Uani 1 1 d . . . . .
C47 C 1.01181(17) 0.14612(16) 0.38123(15) 0.0422(5) Uani 1 1 d . . . . .
C48 C 0.9574(2) 0.27377(18) 0.27669(17) 0.0535(6) Uani 1 1 d . . . . .
C49 C 1.1591(2) 0.2048(2) 0.29529(18) 0.0559(6) Uani 1 1 d . . . . .
H49A H 1.202813 0.178386 0.344858 0.067 Uiso 1 1 calc R U . . .
H49B H 1.168279 0.269548 0.277551 0.067 Uiso 1 1 calc R U . . .
C50 C 1.2016(2) 0.1436(3) 0.2267(2) 0.0719(9) Uani 1 1 d . . . . .
H50A H 1.156314 0.168858 0.177740 0.086 Uiso 1 1 calc R U . . .
H50B H 1.194335 0.078328 0.245106 0.086 Uiso 1 1 calc R U . . .
C51 C 1.3229(2) 0.1410(3) 0.2026(2) 0.0849(11) Uani 1 1 d . . . . .
H51A H 1.344413 0.107851 0.152766 0.102 Uiso 1 1 calc R U . . .
H51B H 1.330049 0.206826 0.187906 0.102 Uiso 1 1 calc R U . . .
C52 C 1.4009(2) 0.0928(3) 0.2692(2) 0.0765(9) Uani 1 1 d D U . . .
H52A H 1.374859 0.037737 0.296899 0.092 Uiso 0.543(8) 1 calc R U P B 1
H52B H 1.394340 0.137354 0.310687 0.092 Uiso 0.543(8) 1 calc R U P B 1
H52C H 1.399678 0.025273 0.282054 0.092 Uiso 0.457(8) 1 calc R U P B 2
H52D H 1.380438 0.123849 0.320189 0.092 Uiso 0.457(8) 1 calc R U P B 2
C9 C -0.2731(10) 0.8120(7) 0.0622(7) 0.095(3) Uani 0.422(7) 1 d D U P C 1
H9A H -0.307229 0.786836 0.020456 0.114 Uiso 0.422(7) 1 calc R U P C 1
H9B H -0.334054 0.845181 0.097744 0.114 Uiso 0.422(7) 1 calc R U P C 1
C10 C -0.2209(10) 0.8846(7) 0.0174(7) 0.128(3) Uani 0.422(7) 1 d D U P C 1
H10A H -0.179033 0.857635 -0.031134 0.154 Uiso 0.422(7) 1 calc R U P C 1
H10B H -0.166394 0.894243 0.054068 0.154 Uiso 0.422(7) 1 calc R U P C 1
C11 C -0.2911(15) 0.9809(8) -0.0130(10) 0.138(4) Uani 0.422(7) 1 d D U P C 1
H11A H -0.243805 1.020608 -0.040580 0.207 Uiso 0.422(7) 1 calc R U P C 1
H11B H -0.331889 1.010644 0.034007 0.207 Uiso 0.422(7) 1 calc R U P C 1
H11C H -0.343188 0.974240 -0.052190 0.207 Uiso 0.422(7) 1 calc R U P C 1
C15 C -0.0715(6) 0.7289(6) 0.1788(6) 0.0869(18) Uani 0.649(8) 1 d D U P C 1
H15A H -0.037487 0.770427 0.137934 0.104 Uiso 0.649(8) 1 calc R U P C 1
H15B H -0.101513 0.765383 0.225635 0.104 Uiso 0.649(8) 1 calc R U P C 1
C16 C 0.0207(6) 0.6446(7) 0.2113(5) 0.108(2) Uani 0.649(8) 1 d D U P C 1
H16A H 0.047818 0.604876 0.166101 0.129 Uiso 0.649(8) 1 calc R U P C 1
H16B H 0.082632 0.669104 0.225543 0.129 Uiso 0.649(8) 1 calc R U P C 1
C17 C -0.0104(6) 0.5813(6) 0.2869(5) 0.114(3) Uani 0.649(8) 1 d D U P C 1
H17A H -0.063576 0.548622 0.271567 0.171 Uiso 0.649(8) 1 calc R U P C 1
H17B H -0.043373 0.620336 0.330817 0.171 Uiso 0.649(8) 1 calc R U P C 1
H17C H 0.055864 0.534345 0.306857 0.171 Uiso 0.649(8) 1 calc R U P C 1
C53 C 1.5258(6) 0.0568(6) 0.2455(6) 0.077(2) Uani 0.543(8) 1 d D U P B 1
H53A H 1.566773 0.029880 0.296286 0.092 Uiso 0.543(8) 1 calc R U P B 1
H53B H 1.535787 0.005801 0.209658 0.092 Uiso 0.543(8) 1 calc R U P B 1
C54 C 1.5700(5) 0.1331(5) 0.2025(5) 0.085(2) Uani 0.543(8) 1 d D U P B 1
H54A H 1.532391 0.157263 0.150594 0.128 Uiso 0.543(8) 1 calc R U P B 1
H54B H 1.649116 0.109217 0.190480 0.128 Uiso 0.543(8) 1 calc R U P B 1
H54C H 1.558348 0.184319 0.237374 0.128 Uiso 0.543(8) 1 calc R U P B 1
C9A C -0.2388(8) 0.8338(6) 0.0915(5) 0.107(2) Uani 0.578(7) 1 d D U P C 2
H9AA H -0.233100 0.867749 0.138717 0.128 Uiso 0.578(7) 1 calc R U P C 2
H9AB H -0.181977 0.847432 0.049569 0.128 Uiso 0.578(7) 1 calc R U P C 2
C10A C -0.3314(9) 0.8768(7) 0.0601(6) 0.151(3) Uani 0.578(7) 1 d D U P C 2
H10C H -0.388150 0.876495 0.105562 0.181 Uiso 0.578(7) 1 calc R U P C 2
H10D H -0.345524 0.836421 0.020424 0.181 Uiso 0.578(7) 1 calc R U P C 2
C11A C -0.3550(12) 0.9775(7) 0.0160(6) 0.146(4) Uani 0.578(7) 1 d D U P C 2
H11D H -0.293244 0.984407 -0.022745 0.219 Uiso 0.578(7) 1 calc R U P C 2
H11E H -0.364257 1.022365 0.056738 0.219 Uiso 0.578(7) 1 calc R U P C 2
H11F H -0.422613 0.990471 -0.014511 0.219 Uiso 0.578(7) 1 calc R U P C 2
C15A C -0.0541(13) 0.6938(12) 0.1811(12) 0.095(3) Uani 0.351(8) 1 d D U P C 2
H15C H 0.003850 0.697648 0.137185 0.114 Uiso 0.351(8) 1 calc R U P C 2
H15D H -0.062317 0.748160 0.212812 0.114 Uiso 0.351(8) 1 calc R U P C 2
C16A C -0.0155(11) 0.6041(12) 0.2381(9) 0.103(3) Uani 0.351(8) 1 d D U P C 2
H16C H -0.064765 0.607636 0.288459 0.124 Uiso 0.351(8) 1 calc R U P C 2
H16D H -0.024955 0.550764 0.210708 0.124 Uiso 0.351(8) 1 calc R U P C 2
C17A C 0.0977(10) 0.5814(12) 0.2639(9) 0.122(4) Uani 0.351(8) 1 d D U P C 2
H17D H 0.144985 0.600997 0.218017 0.183 Uiso 0.351(8) 1 calc R U P C 2
H17E H 0.122980 0.512884 0.279947 0.183 Uiso 0.351(8) 1 calc R U P C 2
H17F H 0.101227 0.614919 0.311182 0.183 Uiso 0.351(8) 1 calc R U P C 2
C53A C 1.5171(7) 0.1020(8) 0.2345(8) 0.083(2) Uani 0.457(8) 1 d D U P B 2
H53C H 1.531707 0.083151 0.178031 0.099 Uiso 0.457(8) 1 calc R U P B 2
H53D H 1.523899 0.167881 0.233068 0.099 Uiso 0.457(8) 1 calc R U P B 2
C54A C 1.5920(6) 0.0381(6) 0.2917(6) 0.089(3) Uani 0.457(8) 1 d D U P B 2
H54D H 1.590070 -0.027296 0.287502 0.133 Uiso 0.457(8) 1 calc R U P B 2
H54E H 1.569909 0.052848 0.348196 0.133 Uiso 0.457(8) 1 calc R U P B 2
H54F H 1.667002 0.045497 0.278243 0.133 Uiso 0.457(8) 1 calc R U P B 2
O2 O 0.2554(4) 0.8601(4) 0.2181(3) 0.177(2) Uani 1 1 d . . . . .
C55 C 0.4022(4) 0.7590(4) 0.1584(3) 0.1185(16) Uani 1 1 d . . . . .
H55A H 0.452492 0.768394 0.110095 0.142 Uiso 1 1 calc R U . . .
H55B H 0.437717 0.701222 0.194598 0.142 Uiso 1 1 calc R U . . .
C56 C 0.3001(5) 0.7525(4) 0.1331(5) 0.163(3) Uani 1 1 d . . . . .
H56A H 0.293291 0.773720 0.073086 0.195 Uiso 1 1 calc R U . . .
H56B H 0.294357 0.685882 0.143458 0.195 Uiso 1 1 calc R U . . .
C57 C 0.2185(4) 0.8084(5) 0.1767(6) 0.185(4) Uani 1 1 d . . . . .
H57A H 0.164206 0.849422 0.137927 0.223 Uiso 1 1 calc R U . . .
H57B H 0.179884 0.767808 0.214823 0.223 Uiso 1 1 calc R U . . .
C58 C 0.3728(4) 0.8435(3) 0.2045(3) 0.1131(15) Uani 1 1 d . . . . .
H58A H 0.410297 0.830113 0.257614 0.136 Uiso 1 1 calc R U . . .
H58B H 0.392727 0.898786 0.171330 0.136 Uiso 1 1 calc R U . . .
C36A C 0.4040(8) 0.3651(8) 0.2859(5) 0.044(2) Uani 0.212(4) 1 d D U P A 2
H36C H 0.327923 0.367321 0.272069 0.052 Uiso 0.212(4) 1 calc R U P A 2
H36D H 0.450864 0.303765 0.271537 0.052 Uiso 0.212(4) 1 calc R U P A 2
C37A C 0.4404(16) 0.4424(12) 0.2271(9) 0.066(4) Uani 0.212(4) 1 d D U P A 2
H37C H 0.506305 0.454780 0.248669 0.079 Uiso 0.212(4) 1 calc R U P A 2
H37D H 0.380954 0.501547 0.225664 0.079 Uiso 0.212(4) 1 calc R U P A 2
C38A C 0.4676(14) 0.4169(14) 0.1390(11) 0.090(4) Uani 0.212(4) 1 d D U P A 2
H38C H 0.459735 0.475227 0.099345 0.108 Uiso 0.212(4) 1 calc R U P A 2
H38D H 0.416472 0.380907 0.124220 0.108 Uiso 0.212(4) 1 calc R U P A 2
C39A C 0.5857(17) 0.3569(16) 0.1351(12) 0.121(5) Uani 0.212(4) 1 d D U P A 2
H39C H 0.637290 0.396103 0.141522 0.145 Uiso 0.212(4) 1 calc R U P A 2
H39D H 0.596245 0.304154 0.180764 0.145 Uiso 0.212(4) 1 calc R U P A 2
C40A C 0.609(3) 0.319(2) 0.0560(15) 0.151(8) Uani 0.212(4) 1 d D U P A 2
H40D H 0.588293 0.258411 0.060302 0.226 Uiso 0.212(4) 1 calc R U P A 2
H40E H 0.687963 0.308742 0.041214 0.226 Uiso 0.212(4) 1 calc R U P A 2
H40F H 0.566640 0.363871 0.013164 0.226 Uiso 0.212(4) 1 calc R U P A 2
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
C1 S1 C20 90.87(9) . 2_466 ?
C21 S2 C24 91.93(9) . . ?
C31 S3 C34 92.48(9) . . ?
C41 S4 C44 92.42(10) . . ?
C48 S5 C46 92.48(12) . . ?
C6 Si1 C15A 105.3(6) . . ?
C12 Si1 C6 109.51(13) . . ?
C12 Si1 C9 101.4(4) . . ?
C12 Si1 C15 112.0(3) . . ?
C12 Si1 C15A 100.4(6) . . ?
C9 Si1 C6 110.1(3) . . ?
C15 Si1 C6 108.7(3) . . ?
C15 Si1 C9 114.9(4) . . ?
C9A Si1 C6 114.3(3) . . ?
C9A Si1 C12 119.7(3) . . ?
C9A Si1 C15A 105.6(6) . . ?
C47 N1 C49 119.8(2) . . ?
C48 N1 C47 117.23(19) . . ?
C48 N1 C49 123.0(2) . . ?
C2 C1 S1 125.84(15) . . ?
C2 C1 C18 122.23(17) . 2_466 ?
C18 C1 S1 111.84(13) 2_466 . ?
C1 C2 C3 123.81(17) . . ?
C1 C2 C18 116.28(17) . . ?
C18 C2 C3 119.88(16) . . ?
C4 C3 C2 121.60(18) . . ?
C4 C3 C8 118.78(18) . . ?
C8 C3 C2 119.57(18) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(2) . . ?
C5 C4 H4 120.8 . . ?
F1 C5 C4 116.4(2) . . ?
F1 C5 C6 118.1(2) . . ?
C6 C5 C4 125.5(2) . . ?
C5 C6 Si1 124.09(18) . . ?
C5 C6 C7 114.13(19) . . ?
C7 C6 Si1 121.39(18) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.5(2) . . ?
C8 C7 H7 118.8 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.6(2) . . ?
C7 C8 H8 119.7 . . ?
Si1 C12 H12A 108.1 . . ?
Si1 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 Si1 116.8(3) . . ?
C13 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C12 C13 C14 113.7(4) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 C18 C19 111.66(17) 2_466 . ?
C2 C18 C1 121.46(16) . 2_466 ?
C2 C18 C19 126.82(17) . . ?
C18 C19 H19 123.8 . . ?
C20 C19 C18 112.39(18) . . ?
C20 C19 H19 123.8 . . ?
C19 C20 S1 113.22(14) . 2_466 ?
C19 C20 C21 125.84(18) . . ?
C21 C20 S1 120.94(15) . 2_466 ?
C20 C21 S2 118.92(15) . . ?
C22 C21 S2 111.10(14) . . ?
C22 C21 C20 129.98(18) . . ?
C21 C22 H22 123.2 . . ?
C21 C22 C23 113.64(18) . . ?
C23 C22 H22 123.2 . . ?
C22 C23 C25 123.42(18) . . ?
C24 C23 C22 111.85(17) . . ?
C24 C23 C25 124.73(17) . . ?
C23 C24 S2 111.48(13) . . ?
C23 C24 C31 131.58(18) . . ?
C31 C24 S2 116.94(15) . . ?
C23 C25 H25A 108.6 . . ?
C23 C25 H25B 108.6 . . ?
C23 C25 C26 114.81(16) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C25 C26 C27 111.93(17) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C26 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 C26 113.66(19) . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C27 C28 C29 114.1(2) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.3(3) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C31 S3 123.51(16) . . ?
C32 C31 S3 109.90(14) . . ?
C32 C31 C24 126.56(18) . . ?
C31 C32 H32 122.4 . . ?
C31 C32 C33 115.10(18) . . ?
C33 C32 H32 122.4 . . ?
C32 C33 C35 124.15(19) . . ?
C34 C33 C32 111.16(18) . . ?
C34 C33 C35 124.64(18) . . ?
C33 C34 S3 111.33(14) . . ?
C33 C34 C41 130.45(19) . . ?
C41 C34 S3 118.09(16) . . ?
C33 C35 H35A 108.2 . . ?
C33 C35 H35B 108.2 . . ?
C33 C35 H35C 105.7 . . ?
C33 C35 H35D 105.7 . . ?
H35A C35 H35B 107.4 . . ?
H35C C35 H35D 106.1 . . ?
C36 C35 C33 116.18(19) . . ?
C36 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
C36A C35 C33 126.6(5) . . ?
C36A C35 H35C 105.7 . . ?
C36A C35 H35D 105.7 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
C35 C36 C37 113.3(2) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C36 113.7(3) . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C37 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
C37 C38 C39 114.5(3) . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 C38 112.5(4) . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C41 S4 123.54(17) . . ?
C42 C41 S4 110.28(15) . . ?
C42 C41 C34 126.1(2) . . ?
C41 C42 H42 123.3 . . ?
C41 C42 C43 113.4(2) . . ?
C43 C42 H42 123.3 . . ?
C42 C43 H43 123.2 . . ?
C44 C43 C42 113.6(2) . . ?
C44 C43 H43 123.2 . . ?
C43 C44 S4 110.32(15) . . ?
C43 C44 C45 125.4(2) . . ?
C45 C44 S4 124.23(17) . . ?
C44 C45 H45 115.5 . . ?
C46 C45 C44 129.0(2) . . ?
C46 C45 H45 115.5 . . ?
C45 C46 S5 128.72(16) . . ?
C45 C46 C47 121.3(2) . . ?
C47 C46 S5 110.00(16) . . ?
O1 C47 N1 123.8(2) . . ?
O1 C47 C46 126.6(2) . . ?
N1 C47 C46 109.5(2) . . ?
S6 C48 S5 122.16(17) . . ?
N1 C48 S5 110.73(18) . . ?
N1 C48 S6 127.11(19) . . ?
N1 C49 H49A 109.4 . . ?
N1 C49 H49B 109.4 . . ?
N1 C49 C50 111.1(2) . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C49 C50 C51 111.3(2) . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C50 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 C50 113.9(3) . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C51 C52 H52A 107.5 . . ?
C51 C52 H52B 107.5 . . ?
C51 C52 H52C 110.5 . . ?
C51 C52 H52D 110.5 . . ?
C51 C52 C53 119.1(4) . . ?
C51 C52 C53A 106.0(5) . . ?
H52A C52 H52B 107.0 . . ?
H52C C52 H52D 108.7 . . ?
C53 C52 H52A 107.5 . . ?
C53 C52 H52B 107.5 . . ?
C53A C52 H52C 110.5 . . ?
C53A C52 H52D 110.5 . . ?
Si1 C9 H9A 107.0 . . ?
Si1 C9 H9B 107.0 . . ?
H9A C9 H9B 106.7 . . ?
C10 C9 Si1 121.3(8) . . ?
C10 C9 H9A 107.0 . . ?
C10 C9 H9B 107.0 . . ?
C9 C10 H10A 107.4 . . ?
C9 C10 H10B 107.4 . . ?
C9 C10 C11 119.9(10) . . ?
H10A C10 H10B 106.9 . . ?
C11 C10 H10A 107.4 . . ?
C11 C10 H10B 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C15 H15A 107.5 . . ?
Si1 C15 H15B 107.5 . . ?
H15A C15 H15B 107.0 . . ?
C16 C15 Si1 119.4(5) . . ?
C16 C15 H15A 107.5 . . ?
C16 C15 H15B 107.5 . . ?
C15 C16 H16A 108.3 . . ?
C15 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C17 C16 C15 115.9(7) . . ?
C17 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C52 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 C52 111.1(6) . . ?
C54 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si1 C9A H9AA 105.4 . . ?
Si1 C9A H9AB 105.4 . . ?
H9AA C9A H9AB 106.0 . . ?
C10A C9A Si1 127.5(9) . . ?
C10A C9A H9AA 105.4 . . ?
C10A C9A H9AB 105.4 . . ?
C9A C10A H10C 106.5 . . ?
C9A C10A H10D 106.5 . . ?
C9A C10A C11A 123.4(11) . . ?
H10C C10A H10D 106.5 . . ?
C11A C10A H10C 106.5 . . ?
C11A C10A H10D 106.5 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
Si1 C15A H15C 108.4 . . ?
Si1 C15A H15D 108.4 . . ?
H15C C15A H15D 107.4 . . ?
C16A C15A Si1 115.6(11) . . ?
C16A C15A H15C 108.4 . . ?
C16A C15A H15D 108.4 . . ?
C15A C16A H16C 108.0 . . ?
C15A C16A H16D 108.0 . . ?
H16C C16A H16D 107.2 . . ?
C17A C16A C15A 117.3(14) . . ?
C17A C16A H16C 108.0 . . ?
C17A C16A H16D 108.0 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C52 C53A H53C 110.9 . . ?
C52 C53A H53D 110.9 . . ?
H53C C53A H53D 108.9 . . ?
C54A C53A C52 104.2(7) . . ?
C54A C53A H53C 110.9 . . ?
C54A C53A H53D 110.9 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C57 O2 C58 110.0(4) . . ?
H55A C55 H55B 109.0 . . ?
C56 C55 H55A 111.0 . . ?
C56 C55 H55B 111.0 . . ?
C56 C55 C58 103.6(4) . . ?
C58 C55 H55A 111.0 . . ?
C58 C55 H55B 111.0 . . ?
C55 C56 H56A 110.0 . . ?
C55 C56 H56B 110.0 . . ?
H56A C56 H56B 108.4 . . ?
C57 C56 C55 108.4(5) . . ?
C57 C56 H56A 110.0 . . ?
C57 C56 H56B 110.0 . . ?
O2 C57 C56 112.2(5) . . ?
O2 C57 H57A 109.2 . . ?
O2 C57 H57B 109.2 . . ?
C56 C57 H57A 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
O2 C58 C55 103.4(4) . . ?
O2 C58 H58A 111.1 . . ?
O2 C58 H58B 111.1 . . ?
C55 C58 H58A 111.1 . . ?
C55 C58 H58B 111.1 . . ?
H58A C58 H58B 109.0 . . ?
C35 C36A H36C 106.7 . . ?
C35 C36A H36D 106.7 . . ?
C35 C36A C37A 122.5(10) . . ?
H36C C36A H36D 106.6 . . ?
C37A C36A H36C 106.7 . . ?
C37A C36A H36D 106.7 . . ?
C36A C37A H37C 108.9 . . ?
C36A C37A H37D 108.9 . . ?
C36A C37A C38A 113.3(13) . . ?
H37C C37A H37D 107.7 . . ?
C38A C37A H37C 108.9 . . ?
C38A C37A H37D 108.9 . . ?
C37A C38A H38C 110.1 . . ?
C37A C38A H38D 110.1 . . ?
C37A C38A C39A 108.2(15) . . ?
H38C C38A H38D 108.4 . . ?
C39A C38A H38C 110.1 . . ?
C39A C38A H38D 110.1 . . ?
C38A C39A H39C 109.7 . . ?
C38A C39A H39D 109.7 . . ?
H39C C39A H39D 108.2 . . ?
C40A C39A C38A 109.7(18) . . ?
C40A C39A H39C 109.7 . . ?
C40A C39A H39D 109.7 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7444(19) . ?
S1 C20 1.7534(19) 2_466 ?
S2 C21 1.724(2) . ?
S2 C24 1.7334(19) . ?
S3 C31 1.7275(19) . ?
S3 C34 1.733(2) . ?
S4 C41 1.728(2) . ?
S4 C44 1.732(2) . ?
S5 C46 1.748(2) . ?
S5 C48 1.747(3) . ?
S6 C48 1.634(3) . ?
Si1 C6 1.890(2) . ?
Si1 C12 1.852(4) . ?
Si1 C9 1.883(9) . ?
Si1 C15 1.874(6) . ?
Si1 C9A 1.842(8) . ?
Si1 C15A 1.927(13) . ?
F1 C5 1.367(3) . ?
O1 C47 1.202(3) . ?
N1 C47 1.400(3) . ?
N1 C48 1.360(3) . ?
N1 C49 1.485(3) . ?
C1 C2 1.394(2) . ?
C1 C18 1.420(3) 2_466 ?
C2 C3 1.488(3) . ?
C2 C18 1.406(3) . ?
C3 C4 1.381(3) . ?
C3 C8 1.395(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 C6 1.381(3) . ?
C6 C7 1.402(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(3) . ?
C8 H8 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.504(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.522(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 C19 1.445(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(3) . ?
C20 C21 1.451(2) . ?
C21 C22 1.372(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.422(3) . ?
C23 C24 1.380(3) . ?
C23 C25 1.518(3) . ?
C24 C31 1.453(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.521(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.524(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.515(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.524(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.521(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.373(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.416(3) . ?
C33 C34 1.387(3) . ?
C33 C35 1.495(3) . ?
C34 C41 1.455(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36 1.480(3) . ?
C35 C36A 1.356(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.522(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.513(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.521(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.506(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.382(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.400(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(3) . ?
C44 C45 1.437(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.348(3) . ?
C46 C47 1.480(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.512(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.537(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.496(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C52 C53 1.559(7) . ?
C52 C53A 1.558(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.475(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.505(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.530(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.531(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.451(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.280(11) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11A 1.522(8) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.499(16) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.455(14) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.442(11) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
O2 C57 1.271(7) . ?
O2 C58 1.437(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.405(6) . ?
C55 C58 1.492(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.362(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.524(13) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.528(16) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.521(17) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.457(18) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 0.0(3) . . . . ?
S1 C1 C2 C18 -178.29(16) . . . . ?
S1 C20 C21 S2 -170.22(12) 2_466 . . . ?
S1 C20 C21 C22 10.8(3) 2_466 . . . ?
S2 C21 C22 C23 -0.3(2) . . . . ?
S2 C24 C31 S3 -173.26(11) . . . . ?
S2 C24 C31 C32 4.3(3) . . . . ?
S3 C31 C32 C33 -0.1(2) . . . . ?
S3 C34 C41 S4 179.95(12) . . . . ?
S3 C34 C41 C42 -2.9(3) . . . . ?
S4 C41 C42 C43 -0.3(3) . . . . ?
S4 C44 C45 C46 -4.1(4) . . . . ?
S5 C46 C47 O1 -178.3(2) . . . . ?
S5 C46 C47 N1 0.8(2) . . . . ?
Si1 C6 C7 C8 170.53(18) . . . . ?
Si1 C12 C13 C14 -178.9(3) . . . . ?
Si1 C9 C10 C11 -160.8(11) . . . . ?
Si1 C15 C16 C17 -68.5(8) . . . . ?
Si1 C9A C10A C11A -168.0(7) . . . . ?
Si1 C15A C16A C17A 166.6(12) . . . . ?
F1 C5 C6 Si1 7.1(3) . . . . ?
F1 C5 C6 C7 180.0(2) . . . . ?
N1 C49 C50 C51 178.3(3) . . . . ?
C1 C2 C3 C4 58.0(3) . . . . ?
C1 C2 C3 C8 -124.7(2) . . . . ?
C1 C2 C18 C1 1.9(3) . . . 2_466 ?
C1 C2 C18 C19 -175.2(2) . . . . ?
C1 C18 C19 C20 0.9(3) 2_466 . . . ?
C2 C3 C4 C5 175.07(19) . . . . ?
C2 C3 C8 C7 -176.08(19) . . . . ?
C2 C18 C19 C20 178.2(2) . . . . ?
C3 C2 C18 C1 -176.47(19) . . . 2_466 ?
C3 C2 C18 C19 6.5(3) . . . . ?
C3 C4 C5 F1 -177.6(2) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 C3 C8 C7 1.3(3) . . . . ?
C4 C5 C6 Si1 -171.31(19) . . . . ?
C4 C5 C6 C7 1.6(4) . . . . ?
C5 C6 C7 C8 -2.6(3) . . . . ?
C6 Si1 C12 C13 66.5(3) . . . . ?
C6 Si1 C9 C10 153.5(10) . . . . ?
C6 Si1 C15 C16 75.1(7) . . . . ?
C6 Si1 C9A C10A -57.4(10) . . . . ?
C6 C7 C8 C3 1.3(3) . . . . ?
C8 C3 C4 C5 -2.2(3) . . . . ?
C12 Si1 C6 C5 -168.2(2) . . . . ?
C12 Si1 C6 C7 19.4(3) . . . . ?
C12 Si1 C9 C10 -90.6(11) . . . . ?
C12 Si1 C15 C16 -46.0(7) . . . . ?
C12 Si1 C9A C10A 75.4(10) . . . . ?
C18 C1 C2 C3 176.38(19) 2_466 . . . ?
C18 C1 C2 C18 -1.9(3) 2_466 . . . ?
C18 C2 C3 C4 -123.8(2) . . . . ?
C18 C2 C3 C8 53.5(3) . . . . ?
C18 C19 C20 S1 -0.1(2) . . . 2_466 ?
C18 C19 C20 C21 -179.7(2) . . . . ?
C19 C20 C21 S2 9.4(3) . . . . ?
C19 C20 C21 C22 -169.5(2) . . . . ?
C20 S1 C1 C2 175.6(2) 2_466 . . . ?
C20 S1 C1 C18 -1.15(17) 2_466 . . 2_466 ?
C20 C21 C22 C23 178.7(2) . . . . ?
C21 S2 C24 C23 0.23(17) . . . . ?
C21 S2 C24 C31 -179.74(17) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C21 C22 C23 C25 -179.59(19) . . . . ?
C22 C23 C24 S2 -0.5(2) . . . . ?
C22 C23 C24 C31 179.5(2) . . . . ?
C22 C23 C25 C26 -6.4(3) . . . . ?
C23 C24 C31 S3 6.8(3) . . . . ?
C23 C24 C31 C32 -175.7(2) . . . . ?
C23 C25 C26 C27 -172.36(19) . . . . ?
C24 S2 C21 C20 -179.06(18) . . . . ?
C24 S2 C21 C22 0.07(17) . . . . ?
C24 C23 C25 C26 173.5(2) . . . . ?
C24 C31 C32 C33 -177.9(2) . . . . ?
C25 C23 C24 S2 179.65(17) . . . . ?
C25 C23 C24 C31 -0.4(4) . . . . ?
C25 C26 C27 C28 178.2(2) . . . . ?
C26 C27 C28 C29 179.4(2) . . . . ?
C27 C28 C29 C30 179.0(3) . . . . ?
C31 S3 C34 C33 -1.51(17) . . . . ?
C31 S3 C34 C41 174.94(17) . . . . ?
C31 C32 C33 C34 -1.1(3) . . . . ?
C31 C32 C33 C35 176.3(2) . . . . ?
C32 C33 C34 S3 1.7(2) . . . . ?
C32 C33 C34 C41 -174.2(2) . . . . ?
C32 C33 C35 C36 -19.8(4) . . . . ?
C32 C33 C35 C36A -76.0(7) . . . . ?
C33 C34 C41 S4 -4.4(3) . . . . ?
C33 C34 C41 C42 172.7(2) . . . . ?
C33 C35 C36 C37 -172.7(3) . . . . ?
C33 C35 C36A C37A 166.2(10) . . . . ?
C34 S3 C31 C24 178.79(18) . . . . ?
C34 S3 C31 C32 0.88(17) . . . . ?
C34 C33 C35 C36 157.2(2) . . . . ?
C34 C33 C35 C36A 101.0(6) . . . . ?
C34 C41 C42 C43 -177.7(2) . . . . ?
C35 C33 C34 S3 -175.65(18) . . . . ?
C35 C33 C34 C41 8.5(4) . . . . ?
C35 C36 C37 C38 60.7(4) . . . . ?
C35 C36A C37A C38A 162.3(12) . . . . ?
C36 C37 C38 C39 171.7(3) . . . . ?
C37 C38 C39 C40 171.4(5) . . . . ?
C41 S4 C44 C43 -0.54(19) . . . . ?
C41 S4 C44 C45 178.7(2) . . . . ?
C41 C42 C43 C44 -0.2(3) . . . . ?
C42 C43 C44 S4 0.5(3) . . . . ?
C42 C43 C44 C45 -178.7(2) . . . . ?
C43 C44 C45 C46 175.1(2) . . . . ?
C44 S4 C41 C34 177.97(19) . . . . ?
C44 S4 C41 C42 0.46(19) . . . . ?
C44 C45 C46 S5 -0.8(4) . . . . ?
C44 C45 C46 C47 179.9(2) . . . . ?
C45 C46 C47 O1 1.1(4) . . . . ?
C45 C46 C47 N1 -179.8(2) . . . . ?
C46 S5 C48 S6 178.88(18) . . . . ?
C46 S5 C48 N1 -0.93(19) . . . . ?
C47 N1 C48 S5 1.7(3) . . . . ?
C47 N1 C48 S6 -178.13(19) . . . . ?
C47 N1 C49 C50 94.0(3) . . . . ?
C48 S5 C46 C45 -179.3(2) . . . . ?
C48 S5 C46 C47 0.05(17) . . . . ?
C48 N1 C47 O1 177.6(2) . . . . ?
C48 N1 C47 C46 -1.6(3) . . . . ?
C48 N1 C49 C50 -86.7(3) . . . . ?
C49 N1 C47 O1 -3.1(3) . . . . ?
C49 N1 C47 C46 177.71(19) . . . . ?
C49 N1 C48 S5 -177.63(18) . . . . ?
C49 N1 C48 S6 2.6(4) . . . . ?
C49 C50 C51 C52 66.2(4) . . . . ?
C50 C51 C52 C53 160.9(5) . . . . ?
C50 C51 C52 C53A -177.3(5) . . . . ?
C51 C52 C53 C54 56.1(9) . . . . ?
C51 C52 C53A C54A -168.0(7) . . . . ?
C9 Si1 C6 C5 -57.5(5) . . . . ?
C9 Si1 C6 C7 130.1(5) . . . . ?
C9 Si1 C12 C13 -49.9(4) . . . . ?
C9 Si1 C15 C16 -161.0(7) . . . . ?
C15 Si1 C6 C5 69.2(4) . . . . ?
C15 Si1 C6 C7 -103.2(3) . . . . ?
C15 Si1 C12 C13 -172.9(4) . . . . ?
C15 Si1 C9 C10 30.3(12) . . . . ?
C9A Si1 C6 C5 -30.7(4) . . . . ?
C9A Si1 C6 C7 156.9(4) . . . . ?
C9A Si1 C12 C13 -68.3(5) . . . . ?
C15A Si1 C6 C5 84.7(6) . . . . ?
C15A Si1 C6 C7 -87.7(6) . . . . ?
C15A Si1 C12 C13 176.9(6) . . . . ?
C15A Si1 C9A C10A -172.6(11) . . . . ?
C55 C56 C57 O2 9.3(11) . . . . ?
C56 C55 C58 O2 14.4(6) . . . . ?
C57 O2 C58 C55 -9.8(8) . . . . ?
C58 O2 C57 C56 0.8(11) . . . . ?
C58 C55 C56 C57 -14.6(8) . . . . ?
C36A C37A C38A C39A -84(2) . . . . ?
C37A C38A C39A C40A 171(2) . . . . ?
