#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:21:35 +0300 (Fri, 05 May 2023) $
#$Revision: 283075 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131086.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_7131086
loop_
_publ_author_name
'Li, Jian'
'Sun, Jina'
'Zhang, Xianglei'
'Zhang, Ruxue'
'Wang, Qian'
'Wang, Lin'
'Zhang, Leike'
'Xie, Xiong'
'Li, Chunpu'
'Zhou, Yu'
'Wang, Jiang'
'Xiao, Gengfu'
'Bai, Fang'
'Liu, Hong'
_publ_section_title
;
 Synthesis of maleimide-braced peptide macrocycles and their potential
 anti-SARS-CoV-2 mechanisms.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              868
_journal_page_last               871
_journal_paper_doi               10.1039/d2cc06371a
_journal_volume                  59
_journal_year                    2023
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C32 H38 F3 N3 O6 S Si'
_chemical_formula_sum            'C32 H38 F3 N3 O6 S Si'
_chemical_formula_weight         677.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-08 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.076(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5652(9)
_cell_length_b                   14.6334(11)
_cell_length_c                   12.0301(11)
_cell_measurement_reflns_used    2087
_cell_measurement_temperature    170
_cell_measurement_theta_max      22.953
_cell_measurement_theta_min      2.296
_cell_volume                     1886.7(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.1237
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14406
_diffrn_reflns_point_group_measured_fraction_full 0.854
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.416
_diffrn_reflns_theta_min         2.297
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1020 before and 0.0712 after correction. The Ratio of minimum to maximum transmission is 0.9072. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
TITL mo_22020750_0m_a.res in P2(1)
CELL   11.5652   14.6334   12.0301     90.00    112.08     90.00
SPGR P21
# Solvent Accessible Volume =       343
# Electrons Found in S.A.V. =        98
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.358 0.334 0.359 !       7.49 eA-3
C102 0.579 0.848 0.632 !       5.84 eA-3
C103 0.718 0.989 0.785 !       5.55 eA-3
C104 0.388 0.512 0.251 !       4.57 eA-3
C105 0.410 0.439 0.347 !       3.29 eA-3
Q106 0.427 0.350 0.449 !       1.36 eA-3
Q107 0.687 1.000 0.685 !       1.25 eA-3
C108 0.357 0.389 0.283 !       1.24 eA-3
Q109 0.641 0.768 0.689 !       1.18 eA-3
Q110 0.657 0.683 0.637 !       1.18 eA-3
Q111 0.084 0.449 0.140 !       1.17 eA-3
C112 0.334 0.231 0.412 !       1.13 eA-3
Q113 0.676 0.063 0.715 !       1.11 eA-3
Q114 0.635 0.893 0.552 !       1.10 eA-3
Q115 0.340 0.406 0.195 !       1.09 eA-3
Q116 0.506 0.951 0.622 !       1.09 eA-3
Q117 0.309 0.301 0.231 !       1.04 eA-3
Q118 0.374 0.367 0.200 !       1.03 eA-3
Q119 0.709 0.847 0.796 !       1.03 eA-3
Q120 0.596 0.796 0.700 !       1.00 eA-3
C121 0.495 0.409 0.438 !       0.99 eA-3
Q122 0.979 0.422 0.100 !       0.99 eA-3
C123 0.688 0.937 0.864 !       0.96 eA-3
Q124 0.502 0.089 0.732 !       0.96 eA-3
Q125 0.815 1.000 0.692 !       0.95 eA-3
Q126 0.654 0.108 0.732 !       0.94 eA-3
Q127 0.592 0.899 0.852 !       0.94 eA-3
Q128 0.922 1.002 0.691 !       0.92 eA-3
Q129 0.377 0.111 0.507 !       0.91 eA-3
C130 0.467 0.488 0.470 !       0.91 eA-3
Q131 1.000 0.872 0.834 !       0.90 eA-3
C132 0.219 0.422 0.135 !       0.89 eA-3
Q133 0.263 0.393 0.457 !       0.89 eA-3
Q134 0.515 0.585 0.193 !       0.88 eA-3
Q135 0.489 0.981 0.741 !       0.87 eA-3
Q136 0.120 0.379 0.128 !       0.87 eA-3
Q137 0.339 0.830 0.571 !       0.86 eA-3
Q138 0.278 0.494 0.399 !       0.85 eA-3
Q139 0.802 0.785 0.682 !       0.85 eA-3
Q140 0.936 0.347 0.638 !       0.84 eA-3
Q141 0.782 0.347 0.653 !       0.81 eA-3
Q142 0.158 0.454 0.160 !       0.80 eA-3
Q143 0.229 0.332 0.332 !       0.77 eA-3
Q144 0.233 0.540 0.319 !       0.76 eA-3
Q145 0.762 0.771 0.614 !       0.76 eA-3
Q146 0.858 0.857 0.581 !       0.74 eA-3
C147 0.313 0.439 0.311 !       0.74 eA-3
Q148 0.027 0.486 0.087 !       0.74 eA-3
Q149 0.297 0.532 0.084 !       0.73 eA-3
Q150 0.550 0.031 0.467 !       0.73 eA-3
C151 0.971 0.954 0.788 !       0.72 eA-3
Q152 0.732 0.734 0.691 !       0.70 eA-3
Q153 0.626 0.648 0.578 !       0.70 eA-3
Q154 0.691 0.834 0.562 !       0.69 eA-3
Q155 0.576 0.952 0.500 !       0.69 eA-3
Q156 0.754 0.799 0.749 !       0.69 eA-3
Q157 0.137 0.391 0.042 !       0.69 eA-3
Q158 0.768 1.000 0.939 !       0.69 eA-3
Q159 0.472 0.230 0.470 !       0.68 eA-3
Q160 0.472 0.900 0.735 !       0.67 eA-3
Q161 0.464 0.035 0.488 !       0.67 eA-3
Q162 0.093 0.938 0.755 !       0.66 eA-3
Q163 0.957 0.517 0.283 !       0.66 eA-3
Q164 0.486 0.425 0.206 !       0.66 eA-3
Q165 0.998 0.072 0.751 !       0.66 eA-3
Q166 0.143 0.567 0.226 !       0.65 eA-3
Q167 0.494 0.274 0.420 !       0.65 eA-3
Q168 0.158 0.822 0.888 !       0.64 eA-3
Q169 0.682 0.798 0.547 !       0.64 eA-3
Q170 0.504 0.016 0.830 !       0.64 eA-3
Q171 0.375 0.485 0.469 !       0.63 eA-3
Q172 0.796 0.856 0.801 !       0.63 eA-3
Q173 0.014 0.354 0.099 !       0.62 eA-3
Q174 0.814 0.889 0.690 !       0.62 eA-3
Q175 0.281 0.352 0.133 !       0.61 eA-3
Q176 0.501 0.606 0.440 !       0.61 eA-3
Q177 0.063 0.039 0.808 !       0.60 eA-3
Q178 0.432 0.214 0.358 !       0.60 eA-3
Q179 0.923 0.314 0.163 !       0.60 eA-3
Q180 0.174 0.838 0.811 !       0.60 eA-3
Q181 0.814 0.401-0.004 !       0.59 eA-3
Q182 0.372 0.282 0.543 !       0.58 eA-3
Q183 0.424 0.625 0.342 !       0.58 eA-3
Q184 0.740 0.098 0.813 !       0.57 eA-3
Q185 0.439 0.533 0.437 !       0.57 eA-3
Q186 0.110 0.355 0.263 !       0.56 eA-3
Q187 0.343 0.877 0.582 !       0.56 eA-3
Q188 0.098 0.263 0.736 !       0.56 eA-3
Q189 0.344 0.546 0.374 !       0.55 eA-3
Q190 0.358 0.415 0.057 !       0.55 eA-3
Q191 0.672 0.570 0.468 !       0.54 eA-3
C192 0.090 0.947 0.855 !       0.53 eA-3
Q193 0.605 0.065 0.080 !       0.53 eA-3
Q194 0.203 0.611 0.047 !       0.53 eA-3
Q195 0.344 0.627 0.344 !       0.53 eA-3
Q196 0.033 0.930 0.773 !       0.52 eA-3
Q197 0.596 0.560 0.445 !       0.52 eA-3
Q198 0.772 0.245 0.972 !       0.51 eA-3
Q199 0.846 0.816 0.644 !       0.51 eA-3
;
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 1066 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6469
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1186P)²+1.3002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2526
_reflns_Friedel_coverage         0.620
_reflns_Friedel_fraction_full    0.707
_reflns_Friedel_fraction_max     0.664
_reflns_number_gt                3728
_reflns_number_total             6469
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06371a3.cif
_cod_data_source_block           mo_22020750_0m_sq
_cod_depositor_comments          'Adding full bibliography for 7131086.cif.'
_cod_database_code               7131086
_shelx_shelxl_version_number     2018/3
_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   0.991
_shelx_estimated_absorpt_t_min   0.974
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N2(H2)
2.b Ternary CH refined with riding coordinates:
 C20(H20), C26(H26), C23(H23), C29(H29)
2.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.d Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C15(H15), C9(H9), C16(H16), C5(H5), C4(H4), C1(H1),
 C3(H3), C2(H2A)
2.e Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C32(H32A,H32B,
 H32C), C25(H25A,H25B,H25C), C31(H31A,H31B,H31C), C27(H27A,H27B,H27C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+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_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
S01 S 0.5619(3) 0.30454(19) 0.8688(3) 0.0565(8) Uani 1 1 d . . . . .
Si1 Si -0.0349(2) 0.4293(2) 0.5574(3) 0.0506(8) Uani 1 1 d . . . . .
O6 O 0.6869(6) 0.7853(5) 0.9985(7) 0.0560(19) Uani 1 1 d . . . . .
F3 F 0.4788(8) 0.3862(5) 0.6606(6) 0.088(2) Uani 1 1 d . . . . .
O5 O 0.6474(7) 0.5669(6) 0.7153(9) 0.081(3) Uani 1 1 d . . . . .
N3 N 0.1173(6) 0.4727(5) 0.6342(7) 0.0389(19) Uani 1 1 d . . . . .
F2 F 0.3700(9) 0.2699(6) 0.6745(7) 0.104(3) Uani 1 1 d . . . . .
O4 O 0.6564(7) 0.5618(5) 1.0639(7) 0.062(2) Uani 1 1 d . . . . .
O2 O 0.6795(7) 0.3463(7) 0.8905(8) 0.079(3) Uani 1 1 d . . . . .
N2 N 0.4768(7) 0.3702(5) 0.9119(7) 0.0438(19) Uani 1 1 d . . . . .
H2 H 0.397888 0.362395 0.865618 0.053 Uiso 1 1 d R . . . .
N1 N 0.7068(7) 0.6774(6) 0.8672(8) 0.049(2) Uani 1 1 d . . . . .
O3 O 0.6191(8) 0.4328(6) 1.1434(7) 0.085(3) Uani 1 1 d . . . . .
F1 F 0.5462(10) 0.2487(7) 0.6607(8) 0.120(3) Uani 1 1 d . . . . .
C14 C 0.1591(9) 0.5607(7) 0.4733(9) 0.042(2) Uani 1 1 d . . . . .
H14 H 0.084654 0.542186 0.409985 0.050 Uiso 1 1 calc R . . . .
C13 C 0.1861(8) 0.5322(6) 0.5899(8) 0.037(2) Uani 1 1 d . . . . .
C12 C 0.2957(7) 0.5630(6) 0.6873(8) 0.032(2) Uani 1 1 d . . . . .
C20 C 0.5035(8) 0.4682(6) 0.9335(8) 0.040(2) Uani 1 1 d . . . . .
H20 H 0.536468 0.491553 0.873016 0.047 Uiso 1 1 calc R . . . .
C17 C 0.2923(8) 0.5182(6) 0.7939(7) 0.033(2) Uani 1 1 d . . . . .
C19 C 0.3869(8) 0.5207(6) 0.9199(8) 0.039(2) Uani 1 1 d . . . . .
H19A H 0.349479 0.494584 0.974577 0.047 Uiso 1 1 calc R . . . .
H19B H 0.409229 0.585055 0.943679 0.047 Uiso 1 1 calc R . . . .
O1 O 0.5502(8) 0.2121(6) 0.9053(8) 0.080(3) Uani 1 1 d . . . . .
C18 C 0.1863(8) 0.4668(6) 0.7587(8) 0.038(2) Uani 1 1 d . . . . .
H18 H 0.161679 0.431024 0.811959 0.045 Uiso 1 1 calc R . . . .
C8 C 0.4917(8) 0.6573(6) 0.7586(9) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.2442(9) 0.6168(9) 0.4523(9) 0.058(3) Uani 1 1 d . . . . .
H15 H 0.227795 0.637598 0.373024 0.069 Uiso 1 1 calc R . . . .
C7 C 0.6207(8) 0.6259(8) 0.7716(9) 0.047(3) Uani 1 1 d . . . . .
C9 C 0.5035(8) 0.7198(7) 0.8421(10) 0.048(3) Uani 1 1 d . . . . .
H9 H 0.437062 0.750273 0.854949 0.058 Uiso 1 1 calc R . . . .
C21 C 0.6013(10) 0.4846(8) 1.0580(10) 0.059(3) Uani 1 1 d . . . . .
C10 C 0.6406(10) 0.7339(8) 0.9131(11) 0.052(3) Uani 1 1 d . . . . .
C11 C 0.3790(8) 0.6206(7) 0.6641(9) 0.044(2) Uani 1 1 d . . . . .
C16 C 0.3563(10) 0.6444(9) 0.5469(11) 0.067(4) Uani 1 1 d . . . . .
H16 H 0.416062 0.679555 0.528934 0.080 Uiso 1 1 calc R . . . .
C28 C 0.0217(11) 0.2631(8) 0.6931(12) 0.074(4) Uani 1 1 d . . . . .
H28A H 0.014498 0.224362 0.624346 0.111 Uiso 1 1 calc GR . . . .
H28B H 0.002430 0.226918 0.752541 0.111 Uiso 1 1 calc GR . . . .
H28C H 0.106941 0.286867 0.729393 0.111 Uiso 1 1 calc GR . . . .
C33 C 0.4842(15) 0.3004(10) 0.7067(12) 0.076(4) Uani 1 1 d . . . . .
C5 C 0.9107(10) 0.7422(10) 0.9240(11) 0.070(4) Uani 1 1 d . . . . .
H5 H 0.873737 0.800407 0.899070 0.085 Uiso 1 1 calc R . . . .
C4 C 1.0394(12) 0.7331(13) 0.9695(13) 0.088(5) Uani 1 1 d . . . . .
H4 H 1.090022 0.786066 0.980179 0.105 Uiso 1 1 calc R . . . .
C1 C 0.8899(12) 0.5828(9) 0.9480(14) 0.090(5) Uani 1 1 d . . . . .
H1 H 0.839525 0.531144 0.946473 0.107 Uiso 1 1 calc R . . . .
C3 C 1.0950(13) 0.6493(15) 0.9995(14) 0.102(6) Uani 1 1 d . . . . .
H3 H 1.183298 0.643516 1.030004 0.122 Uiso 1 1 calc R . . . .
C6 C 0.8370(8) 0.6676(8) 0.9149(10) 0.053(3) Uani 1 1 d . . . . .
C26 C -0.0682(12) 0.3412(11) 0.6519(18) 0.099(6) Uani 1 1 d . . . . .
H26 H -0.147128 0.311934 0.596823 0.118 Uiso 1 1 calc R . . . .
C23 C -0.1391(10) 0.5354(8) 0.5278(12) 0.067(4) Uani 1 1 d . . . . .
H23 H -0.117482 0.572424 0.468451 0.081 Uiso 1 1 calc R . . . .
C22 C 0.7435(12) 0.5911(10) 1.1798(13) 0.093(5) Uani 1 1 d . . . . .
H22A H 0.792507 0.642745 1.169435 0.139 Uiso 1 1 calc GR . . . .
H22B H 0.799625 0.540469 1.218680 0.139 Uiso 1 1 calc GR . . . .
H22C H 0.697633 0.609927 1.229807 0.139 Uiso 1 1 calc GR . . . .
C2 C 1.0203(15) 0.5741(14) 0.9843(19) 0.132(8) Uani 1 1 d . . . . .
H2A H 1.057024 0.514967 0.998453 0.159 Uiso 1 1 calc R . . . .
C24 C -0.2806(10) 0.5116(12) 0.4634(14) 0.100(6) Uani 1 1 d . . . . .
H24A H -0.298516 0.497935 0.378791 0.151 Uiso 1 1 calc GR . . . .
H24B H -0.331280 0.563685 0.469167 0.151 Uiso 1 1 calc GR . . . .
H24C H -0.300664 0.458141 0.501909 0.151 Uiso 1 1 calc GR . . . .
C32 C 0.0817(17) 0.3315(11) 0.4195(16) 0.113(6) Uani 1 1 d . . . . .
H32A H 0.145149 0.379237 0.433819 0.169 Uiso 1 1 calc GR . . . .
H32B H 0.066386 0.302375 0.341867 0.169 Uiso 1 1 calc GR . . . .
H32C H 0.111258 0.285598 0.483307 0.169 Uiso 1 1 calc GR . . . .
C25 C -0.1074(11) 0.5934(8) 0.6343(14) 0.085(5) Uani 1 1 d . . . . .
H25A H -0.124394 0.560362 0.697327 0.128 Uiso 1 1 calc GR . . . .
H25B H -0.157736 0.649294 0.613784 0.128 Uiso 1 1 calc GR . . . .
H25C H -0.018654 0.609500 0.663075 0.128 Uiso 1 1 calc GR . . . .
C31 C -0.1475(14) 0.3050(10) 0.3608(13) 0.109(6) Uani 1 1 d . . . . .
H31A H -0.134362 0.252183 0.414245 0.163 Uiso 1 1 calc GR . . . .
H31B H -0.144758 0.285116 0.283975 0.163 Uiso 1 1 calc GR . . . .
H31C H -0.229026 0.332318 0.347142 0.163 Uiso 1 1 calc GR . . . .
C29 C -0.0445(12) 0.3759(8) 0.4186(13) 0.083(4) Uani 1 1 d . . . . .
H29 H -0.063094 0.426988 0.359144 0.099 Uiso 1 1 calc R . . . .
C27 C -0.0988(16) 0.3730(10) 0.7509(15) 0.094(5) Uani 1 1 d . . . . .
H27A H -0.024839 0.400759 0.811658 0.141 Uiso 1 1 calc GR . . . .
H27B H -0.126780 0.321411 0.786340 0.141 Uiso 1 1 calc GR . . . .
H27C H -0.165615 0.418614 0.722116 0.141 Uiso 1 1 calc GR . . . .
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
O2 S01 N2 110.2(5) . . ?
O2 S01 O1 122.6(5) . . ?
O2 S01 C33 105.3(7) . . ?
N2 S01 C33 104.7(5) . . ?
O1 S01 N2 109.0(5) . . ?
O1 S01 C33 103.3(6) . . ?
N3 Si1 C26 109.0(5) . . ?
N3 Si1 C23 103.8(5) . . ?
N3 Si1 C29 109.9(5) . . ?
C26 Si1 C23 114.7(7) . . ?
C29 Si1 C26 108.1(8) . . ?
C29 Si1 C23 111.2(6) . . ?
C13 N3 Si1 127.9(6) . . ?
C18 N3 Si1 125.9(6) . . ?
C18 N3 C13 105.4(7) . . ?
C21 O4 C22 117.7(9) . . ?
C20 N2 S01 122.1(7) . . ?
C10 N1 C7 108.4(8) . . ?
C10 N1 C6 124.8(9) . . ?
C6 N1 C7 126.5(9) . . ?
C15 C14 C13 117.5(9) . . ?
N3 C13 C12 109.6(7) . . ?
C14 C13 N3 128.7(8) . . ?
C14 C13 C12 121.7(9) . . ?
C13 C12 C17 105.6(7) . . ?
C11 C12 C13 119.6(9) . . ?
C11 C12 C17 134.7(8) . . ?
N2 C20 C19 111.0(7) . . ?
N2 C20 C21 110.9(8) . . ?
C19 C20 C21 109.4(9) . . ?
C12 C17 C19 129.0(8) . . ?
C18 C17 C12 107.1(8) . . ?
C18 C17 C19 123.8(8) . . ?
C17 C19 C20 112.3(8) . . ?
C17 C18 N3 112.3(8) . . ?
C9 C8 C7 108.3(8) . . ?
C9 C8 C11 130.3(9) . . ?
C11 C8 C7 121.4(9) . . ?
C14 C15 C16 121.4(10) . . ?
O5 C7 N1 125.7(9) . . ?
O5 C7 C8 127.6(9) . . ?
N1 C7 C8 106.7(9) . . ?
C8 C9 C10 108.1(9) . . ?
O4 C21 C20 111.3(9) . . ?
O3 C21 O4 124.8(10) . . ?
O3 C21 C20 123.7(10) . . ?
O6 C10 N1 125.0(9) . . ?
O6 C10 C9 126.6(10) . . ?
N1 C10 C9 108.4(10) . . ?
C12 C11 C8 123.2(9) . . ?
C16 C11 C12 118.7(9) . . ?
C16 C11 C8 118.2(9) . . ?
C11 C16 C15 120.8(10) . . ?
F3 C33 S01 109.5(9) . . ?
F2 C33 S01 111.5(10) . . ?
F2 C33 F3 107.8(11) . . ?
F1 C33 S01 110.3(10) . . ?
F1 C33 F3 108.1(12) . . ?
F1 C33 F2 109.5(13) . . ?
C6 C5 C4 120.1(14) . . ?
C3 C4 C5 121.2(14) . . ?
C6 C1 C2 118.6(15) . . ?
C4 C3 C2 118.4(13) . . ?
C5 C6 N1 119.6(10) . . ?
C5 C6 C1 120.2(10) . . ?
C1 C6 N1 120.1(10) . . ?
C28 C26 Si1 117.1(11) . . ?
C27 C26 Si1 117.0(12) . . ?
C27 C26 C28 109.2(14) . . ?
C24 C23 Si1 112.3(10) . . ?
C25 C23 Si1 112.0(8) . . ?
C25 C23 C24 115.8(12) . . ?
C3 C2 C1 121.1(16) . . ?
C32 C29 Si1 115.6(9) . . ?
C31 C29 Si1 118.6(13) . . ?
C31 C29 C32 106.2(12) . . ?
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
S01 O2 1.423(8) . ?
S01 N2 1.595(8) . ?
S01 O1 1.444(9) . ?
S01 C33 1.815(13) . ?
Si1 N3 1.771(7) . ?
Si1 C26 1.853(15) . ?
Si1 C23 1.915(12) . ?
Si1 C29 1.810(15) . ?
O6 C10 1.223(13) . ?
F3 C33 1.365(15) . ?
O5 C7 1.207(12) . ?
N3 C13 1.412(12) . ?
N3 C18 1.410(12) . ?
F2 C33 1.308(17) . ?
O4 C21 1.286(12) . ?
O4 C22 1.444(14) . ?
N2 C20 1.470(12) . ?
N1 C7 1.421(13) . ?
N1 C10 1.377(14) . ?
N1 C6 1.403(11) . ?
O3 C21 1.230(13) . ?
F1 C33 1.301(15) . ?
C14 C13 1.382(13) . ?
C14 C15 1.375(14) . ?
C13 C12 1.438(12) . ?
C12 C17 1.454(12) . ?
C12 C11 1.385(13) . ?
C20 C19 1.507(13) . ?
C20 C21 1.519(14) . ?
C17 C19 1.500(12) . ?
C17 C18 1.363(12) . ?
C8 C7 1.513(13) . ?
C8 C9 1.326(14) . ?
C8 C11 1.472(13) . ?
C15 C16 1.424(15) . ?
C9 C10 1.506(14) . ?
C11 C16 1.378(15) . ?
C28 C26 1.499(19) . ?
C5 C4 1.386(17) . ?
C5 C6 1.363(16) . ?
C4 C3 1.37(2) . ?
C1 C6 1.374(17) . ?
C1 C2 1.41(2) . ?
C3 C2 1.37(2) . ?
C26 C27 1.44(2) . ?
C23 C24 1.564(16) . ?
C23 C25 1.464(19) . ?
C32 C29 1.59(2) . ?
C31 C29 1.535(17) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.283 0.426 0.280 172 49 ' '
2 -0.283 -0.074 0.720 171 49 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.900
-1 0 1 2.083
0 0 1 1.827
-2 0 2 4.169
-3 0 3 6.260
-4 0 4 8.360
