# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ms29c_p2_1
_database_code_depnum_ccdc_archive 'CCDC 1905749'
loop_
_audit_author_name
_audit_author_address
'Lutz Greb'
;Universitaet Heidelberg
Germany
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 F8 O6 P2 Si'
_chemical_formula_sum            'C24 H30 F8 O6 P2 Si'
_chemical_formula_weight         656.51
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.753(2)
_cell_length_b                   11.953(2)
_cell_length_c                   11.361(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.90(3)
_cell_angle_gamma                90
_cell_volume                     1389.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2084
_cell_measurement_temperature    120
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7789
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.052
_diffrn_reflns_theta_min         2.282
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       O-Scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2738
_reflns_number_total             4058
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_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)'
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.074
_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)+(0.0756P)²+1.5163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1769
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F4-C6 \\sim F4A-C6A
 with sigma of 0.02
 F2-C4 \\sim F2A-C4A
 with sigma of 0.02
 F3-C5 \\sim F3A-C5A
 with sigma of 0.02
 C1-C6 \\sim C1-C6A
 with sigma of 0.02
 C3-C4 \\sim C3-C4A
 with sigma of 0.02
 C6-C5 \\sim C6A-C5A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 F4-C1 \\sim F4A-C1
 with sigma of 0.04
 F4-C5 \\sim F4A-C5A
 with sigma of 0.04
 F2-C3 \\sim F2A-C3
 with sigma of 0.04
 F2-C5 \\sim F2A-C5A
 with sigma of 0.04
 F3-C6 \\sim F3A-C6A
 with sigma of 0.04
 F3-C4 \\sim F3A-C4A
 with sigma of 0.04
 C1-C5 \\sim C1-C5A
 with sigma of 0.04
 C3-C5 \\sim C3-C5A
 with sigma of 0.04
 C6-C4 \\sim C6A-C4A
 with sigma of 0.04
 P1-C7 \\sim P1-C7A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 P1-C8 \\sim P1-C8A
 with sigma of 0.04
 P1-C11 \\sim P1-C11A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 P1-C12 \\sim P1-C12A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F4A)=Sof(C6A)=Sof(F3A)=Sof(C5A)=Sof(C4A)=Sof(F2A)=1-FVAR(1)
 Sof(F4)=Sof(F2)=Sof(F3)=Sof(C6)=Sof(C4)=Sof(C5)=FVAR(1)
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=1-FVAR(2)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(2)
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(3)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C7(H7A,H7B), C11(H11A,H11B), C7A(H7AA,H7AB), C11A(H11C,H11D)
5.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C8A(H8AA,H8AB,
 H8AC), C12A(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si01 Si 0.500000 0.500000 0.500000 0.0194(2) Uani 1 2 d S T P . .
P1 P 0.65985(8) 0.30704(7) 0.67156(7) 0.0274(2) Uani 1 1 d D . . . .
F1 F 0.90581(18) 0.60436(18) 0.48512(17) 0.0410(5) Uani 1 1 d . . . . .
O2 O 0.66394(18) 0.53974(16) 0.52177(16) 0.0223(4) Uani 1 1 d . . . . .
O1 O 0.48880(18) 0.44240(16) 0.35382(16) 0.0229(4) Uani 1 1 d . . . . .
O3 O 0.55034(19) 0.36403(16) 0.57153(17) 0.0253(4) Uani 1 1 d . . . . .
F4 F 0.5361(8) 0.3757(8) 0.1287(7) 0.0355(16) Uani 0.62(2) 1 d D . . A 1
F2 F 0.9554(7) 0.5395(7) 0.2737(7) 0.0373(14) Uani 0.62(2) 1 d D . . A 1
F3 F 0.7695(6) 0.4251(8) 0.0971(5) 0.0361(18) Uani 0.62(2) 1 d D . . A 1
C2 C 0.6954(3) 0.5208(3) 0.4181(3) 0.0276(6) Uani 1 1 d . . . . .
C1 C 0.5977(3) 0.4659(3) 0.3244(3) 0.0291(6) Uani 1 1 d D . . . .
C3 C 0.8107(3) 0.5501(3) 0.3974(3) 0.0367(8) Uani 1 1 d D . . . .
C6 C 0.6285(8) 0.4281(8) 0.2213(7) 0.0246(17) Uani 0.62(2) 1 d D . . A 1
C10 C 0.8653(3) 0.3448(3) 0.8884(3) 0.0424(8) Uani 1 1 d . . . . .
H10A H 0.922907 0.305369 0.850188 0.064 Uiso 1 1 calc GR . . . .
H10B H 0.828592 0.291350 0.934143 0.064 Uiso 1 1 calc GR . . . .
H10C H 0.915506 0.401865 0.945455 0.064 Uiso 1 1 calc GR . . . .
C9 C 0.7537(3) 0.4013(3) 0.7872(3) 0.0404(8) Uani 1 1 d . . . . .
H9A H 0.791366 0.459751 0.746572 0.048 Uiso 1 1 calc R . . . .
H9B H 0.694634 0.438737 0.826649 0.048 Uiso 1 1 calc R . . . .
C4 C 0.8406(8) 0.5127(8) 0.2928(7) 0.0265(17) Uani 0.62(2) 1 d D . . A 1
C5 C 0.7468(8) 0.4567(8) 0.2026(7) 0.0267(16) Uani 0.62(2) 1 d D . . A 1
C7 C 0.7893(5) 0.2560(6) 0.6129(5) 0.0326(13) Uani 0.619(8) 1 d D . . B 1
H7A H 0.839110 0.320098 0.595257 0.039 Uiso 0.619(8) 1 calc R . . B 1
H7B H 0.850385 0.208559 0.676253 0.039 Uiso 0.619(8) 1 calc R . . B 1
C8 C 0.7307(5) 0.1876(5) 0.4940(5) 0.0382(15) Uani 0.619(8) 1 d D . . B 1
H8A H 0.667367 0.233612 0.432692 0.057 Uiso 0.619(8) 1 calc GR . . B 1
H8B H 0.686709 0.121237 0.512888 0.057 Uiso 0.619(8) 1 calc GR . . B 1
H8C H 0.800629 0.164259 0.460789 0.057 Uiso 0.619(8) 1 calc GR . . B 1
C11 C 0.5777(15) 0.2159(12) 0.7523(13) 0.032(3) Uani 0.55(4) 1 d D . . B 1
H11A H 0.525753 0.160230 0.692717 0.038 Uiso 0.55(4) 1 calc R . . B 1
H11B H 0.644848 0.174507 0.816991 0.038 Uiso 0.55(4) 1 calc R . . B 1
C12 C 0.4873(8) 0.2756(15) 0.8129(13) 0.038(3) Uani 0.55(4) 1 d D U . B 1
H12A H 0.424921 0.322111 0.751210 0.057 Uiso 0.55(4) 1 calc GR . . B 1
H12B H 0.539452 0.323041 0.880464 0.057 Uiso 0.55(4) 1 calc GR . . B 1
H12C H 0.439730 0.220042 0.845698 0.057 Uiso 0.55(4) 1 calc GR . . B 1
F4A F 0.5094(13) 0.4124(11) 0.1097(11) 0.035(2) Uani 0.38(2) 1 d D . . A 2
C6A C 0.6035(12) 0.4612(12) 0.2035(10) 0.022(3) Uani 0.38(2) 1 d D . . A 2
F3A F 0.7333(10) 0.4814(14) 0.0699(7) 0.039(3) Uani 0.38(2) 1 d D . . A 2
C5A C 0.7173(12) 0.4985(14) 0.1816(9) 0.029(3) Uani 0.38(2) 1 d D . . A 2
C4A C 0.8139(12) 0.5474(13) 0.2752(9) 0.025(3) Uani 0.38(2) 1 d D . . A 2
F2A F 0.9254(12) 0.5815(15) 0.2541(11) 0.044(3) Uani 0.38(2) 1 d D . . A 2
C7A C 0.7351(9) 0.2077(7) 0.5956(7) 0.0224(18) Uani 0.381(8) 1 d D . . B 2
H7AA H 0.804979 0.167031 0.658403 0.027 Uiso 0.381(8) 1 calc R . . B 2
H7AB H 0.669075 0.152330 0.550604 0.027 Uiso 0.381(8) 1 calc R . . B 2
C8A C 0.7939(8) 0.2661(7) 0.5038(7) 0.031(2) Uani 0.381(8) 1 d D . . B 2
H8AA H 0.723212 0.292312 0.431976 0.047 Uiso 0.381(8) 1 calc GR . . B 2
H8AB H 0.848999 0.213109 0.476616 0.047 Uiso 0.381(8) 1 calc GR . . B 2
H8AC H 0.846859 0.330063 0.544534 0.047 Uiso 0.381(8) 1 calc GR . . B 2
C11A C 0.5989(16) 0.1903(12) 0.7354(16) 0.027(3) Uani 0.45(4) 1 d D . . B 2
H11C H 0.571501 0.130267 0.672740 0.032 Uiso 0.45(4) 1 calc R . . B 2
H11D H 0.668414 0.160384 0.807385 0.032 Uiso 0.45(4) 1 calc R . . B 2
C12A C 0.4836(10) 0.228(2) 0.775(2) 0.043(4) Uani 0.45(4) 1 d D . . B 2
H12D H 0.411288 0.249125 0.702250 0.064 Uiso 0.45(4) 1 calc GR . . B 2
H12E H 0.509041 0.292237 0.830866 0.064 Uiso 0.45(4) 1 calc GR . . B 2
H12F H 0.455689 0.166417 0.818472 0.064 Uiso 0.45(4) 1 calc GR . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si01 O2 1.7681(19) 3_666 ?
Si01 O2 1.7680(19) . ?
Si01 O1 1.7673(18) 3_666 ?
Si01 O1 1.7673(18) . ?
Si01 O3 1.8233(19) . ?
Si01 O3 1.823(2) 3_666 ?
P1 O3 1.523(2) . ?
P1 C9 1.789(4) . ?
P1 C7 1.824(5) . ?
P1 C11 1.818(9) . ?
P1 C7A 1.800(7) . ?
P1 C11A 1.787(10) . ?
F1 C3 1.354(3) . ?
O2 C2 1.340(3) . ?
O1 C1 1.342(3) . ?
F4 C6 1.358(7) . ?
F2 C4 1.356(7) . ?
F3 C5 1.348(6) . ?
C2 C1 1.407(4) . ?
C2 C3 1.377(4) . ?
C1 C6 1.387(7) . ?
C1 C6A 1.395(10) . ?
C3 C4 1.396(7) . ?
C3 C4A 1.400(10) . ?
C6 C5 1.395(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C9 1.539(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C4 C5 1.371(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.538(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.530(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
F4A C6A 1.355(11) . ?
C6A C5A 1.394(11) . ?
F3A C5A 1.348(9) . ?
C5A C4A 1.369(11) . ?
C4A F2A 1.356(10) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.543(10) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.513(12) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?

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 Si01 O2 180.0 . 3_666 ?
O2 Si01 O3 88.25(9) 3_666 . ?
O2 Si01 O3 91.75(9) 3_666 3_666 ?
O2 Si01 O3 91.75(9) . . ?
O2 Si01 O3 88.25(9) . 3_666 ?
O1 Si01 O2 89.25(9) 3_666 . ?
O1 Si01 O2 90.75(9) . . ?
O1 Si01 O2 89.25(9) . 3_666 ?
O1 Si01 O2 90.75(9) 3_666 3_666 ?
O1 Si01 O1 180.0 3_666 . ?
O1 Si01 O3 90.19(9) 3_666 . ?
O1 Si01 O3 89.81(9) 3_666 3_666 ?
O1 Si01 O3 90.19(9) . 3_666 ?
O1 Si01 O3 89.81(9) . . ?
O3 Si01 O3 180.0 . 3_666 ?
O3 P1 C9 113.50(14) . . ?
O3 P1 C7 112.26(19) . . ?
O3 P1 C11 105.1(5) . . ?
O3 P1 C7A 107.2(3) . . ?
O3 P1 C11A 110.9(6) . . ?
C9 P1 C7 99.1(2) . . ?
C9 P1 C11 105.0(5) . . ?
C9 P1 C7A 122.2(3) . . ?
C11 P1 C7 121.8(6) . . ?
C11A P1 C9 112.8(6) . . ?
C11A P1 C7A 87.4(7) . . ?
C2 O2 Si01 109.98(17) . . ?
C1 O1 Si01 109.86(17) . . ?
P1 O3 Si01 141.89(13) . . ?
O2 C2 C1 114.4(2) . . ?
O2 C2 C3 126.2(3) . . ?
C3 C2 C1 119.4(3) . . ?
O1 C1 C2 114.5(2) . . ?
O1 C1 C6 126.5(4) . . ?
O1 C1 C6A 122.9(5) . . ?
C6 C1 C2 118.3(4) . . ?
C6A C1 C2 121.0(5) . . ?
F1 C3 C2 120.8(3) . . ?
F1 C3 C4 117.4(4) . . ?
F1 C3 C4A 119.8(5) . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 C4A 117.6(5) . . ?
F4 C6 C1 119.8(6) . . ?
F4 C6 C5 118.6(6) . . ?
C1 C6 C5 121.0(5) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
P1 C9 H9A 108.7 . . ?
P1 C9 H9B 108.7 . . ?
C10 C9 P1 114.0(3) . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
F2 C4 C3 121.3(6) . . ?
F2 C4 C5 119.5(6) . . ?
C5 C4 C3 118.9(5) . . ?
F3 C5 C6 119.3(5) . . ?
F3 C5 C4 120.5(5) . . ?
C4 C5 C6 120.1(5) . . ?
P1 C7 H7A 109.6 . . ?
P1 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 P1 110.2(4) . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C11 H11A 108.5 . . ?
P1 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 P1 114.9(7) . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F4A C6A C1 122.9(9) . . ?
F4A C6A C5A 118.7(9) . . ?
C5A C6A C1 118.0(8) . . ?
F3A C5A C6A 119.5(8) . . ?
F3A C5A C4A 120.7(8) . . ?
C4A C5A C6A 119.8(8) . . ?
C5A C4A C3 122.4(8) . . ?
F2A C4A C3 117.5(9) . . ?
F2A C4A C5A 119.5(9) . . ?
P1 C7A H7AA 109.4 . . ?
P1 C7A H7AB 109.4 . . ?
H7AA C7A H7AB 108.0 . . ?
C8A C7A P1 111.3(5) . . ?
C8A C7A H7AA 109.4 . . ?
C8A C7A H7AB 109.4 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
P1 C11A H11C 109.9 . . ?
P1 C11A H11D 109.9 . . ?
H11C C11A H11D 108.3 . . ?
C12A C11A P1 109.1(7) . . ?
C12A C11A H11C 109.9 . . ?
C12A C11A H11D 109.9 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ms25_p1
_database_code_depnum_ccdc_archive 'CCDC 1905753'
loop_
_audit_author_name
_audit_author_address
'Lutz Greb'
;Universitaet Heidelberg
Germany
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H25 Br8 Cl2 F K O10 Si'
_chemical_formula_sum            'C25 H25 Br8 Cl2 F K O10 Si'
_chemical_formula_weight         1281.82
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.428(2)
_cell_length_b                   12.750(3)
_cell_length_c                   15.069(3)
_cell_angle_alpha                71.12(3)
_cell_angle_beta                 71.13(3)
_cell_angle_gamma                69.23(3)
_cell_volume                     1887.7(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1065
_cell_measurement_temperature    120
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_shelx_estimated_absorpt_T_max   0.216
_shelx_estimated_absorpt_T_min   0.216
_exptl_absorpt_coefficient_mu    8.836
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19733
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.029
_diffrn_reflns_theta_min         1.470
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       O-Scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6964
_reflns_number_total             10960
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_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)'
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         10960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B),
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.62743(5) 0.68406(3) 0.74346(3) 0.03016(11) Uani 1 1 d . . . . .
Br2 Br 0.66532(4) 0.66734(3) 0.95944(3) 0.02454(10) Uani 1 1 d . . . . .
Br3 Br 0.69781(4) 0.41689(3) 1.12006(3) 0.02332(10) Uani 1 1 d . . . . .
Br4 Br 0.71565(4) 0.18296(3) 1.05498(3) 0.02693(11) Uani 1 1 d . . . . .
Br5 Br 0.84398(4) -0.08809(3) 0.70079(3) 0.02760(10) Uani 1 1 d . . . . .
Br6 Br 0.87784(4) -0.09154(4) 0.47293(3) 0.03242(11) Uani 1 1 d . . . . .
Br7 Br 0.78187(4) 0.15515(4) 0.31723(3) 0.03278(11) Uani 1 1 d . . . . .
Br8 Br 0.64777(4) 0.39920(4) 0.39271(3) 0.03038(11) Uani 1 1 d . . . . .
K1 K 0.25654(9) 0.27360(7) 0.75160(6) 0.0260(2) Uani 1 1 d . . . . .
Si1 Si 0.62670(11) 0.30437(9) 0.73746(8) 0.0201(2) Uani 1 1 d . . . . .
F1 F 0.4764(2) 0.30997(19) 0.76697(16) 0.0270(5) Uani 1 1 d . . . . .
O1 O 0.6594(3) 0.2558(2) 0.85209(17) 0.0204(6) Uani 1 1 d . . . . .
O2 O 0.6319(3) 0.4395(2) 0.73295(17) 0.0203(6) Uani 1 1 d . . . . .
O3 O 0.6491(3) 0.3468(2) 0.61237(18) 0.0234(6) Uani 1 1 d . . . . .
O4 O 0.7091(3) 0.1638(2) 0.72758(18) 0.0213(6) Uani 1 1 d . . . . .
O5 O 0.0214(3) 0.4262(2) 0.82629(19) 0.0258(7) Uani 1 1 d . . . . .
O6 O 0.1655(3) 0.2392(2) 0.95072(18) 0.0257(7) Uani 1 1 d . . . . .
O7 O 0.3501(3) 0.0581(2) 0.87715(18) 0.0216(6) Uani 1 1 d . . . . .
O8 O 0.4471(3) 0.0980(2) 0.67646(18) 0.0215(6) Uani 1 1 d . . . . .
O9 O 0.2985(3) 0.2772(2) 0.55534(18) 0.0233(6) Uani 1 1 d . . . . .
O10 O 0.1325(3) 0.4662(2) 0.63222(19) 0.0263(7) Uani 1 1 d . . . . .
C1 C 0.6618(4) 0.3413(3) 0.8847(2) 0.0176(8) Uani 1 1 d . . . . .
C2 C 0.6448(4) 0.4478(3) 0.8163(3) 0.0195(9) Uani 1 1 d . . . . .
C3 C 0.6470(4) 0.5435(3) 0.8380(3) 0.0218(9) Uani 1 1 d . . . . .
C4 C 0.6622(4) 0.5361(3) 0.9287(3) 0.0185(8) Uani 1 1 d . . . . .
C5 C 0.6792(3) 0.4294(3) 0.9964(3) 0.0173(8) Uani 1 1 d . . . . .
C6 C 0.6811(4) 0.3310(3) 0.9726(3) 0.0170(8) Uani 1 1 d . . . . .
C7 C 0.6998(4) 0.2562(3) 0.5712(3) 0.0220(9) Uani 1 1 d . . . . .
C8 C 0.7352(4) 0.1513(3) 0.6368(3) 0.0203(9) Uani 1 1 d . . . . .
C9 C 0.7914(4) 0.0487(3) 0.6080(3) 0.0227(9) Uani 1 1 d . . . . .
C10 C 0.8079(4) 0.0495(3) 0.5112(3) 0.0233(9) Uani 1 1 d . . . . .
C11 C 0.7694(4) 0.1535(4) 0.4459(3) 0.0237(9) Uani 1 1 d . . . . .
C12 C 0.7151(4) 0.2583(3) 0.4761(3) 0.0247(9) Uani 1 1 d . . . . .
C13 C 0.0153(4) 0.4250(4) 0.9219(3) 0.0298(10) Uani 1 1 d . . . . .
H13A H -0.069524 0.473986 0.949345 0.036 Uiso 1 1 calc R . . . .
H13B H 0.082796 0.456862 0.921730 0.036 Uiso 1 1 calc R . . . .
C14 C 0.0349(4) 0.3024(4) 0.9834(3) 0.0288(10) Uani 1 1 d . . . . .
H14A H 0.017631 0.302485 1.052128 0.035 Uiso 1 1 calc R . . . .
H14B H -0.024795 0.266405 0.976960 0.035 Uiso 1 1 calc R . . . .
C15 C 0.1960(4) 0.1252(3) 1.0107(3) 0.0277(10) Uani 1 1 d . . . . .
H15A H 0.140284 0.081578 1.009435 0.033 Uiso 1 1 calc R . . . .
H15B H 0.181589 0.128808 1.078170 0.033 Uiso 1 1 calc R . . . .
C16 C 0.3347(4) 0.0664(4) 0.9728(3) 0.0293(10) Uani 1 1 d . . . . .
H16A H 0.390131 0.111514 0.971959 0.035 Uiso 1 1 calc R . . . .
H16B H 0.360143 -0.011548 1.014732 0.035 Uiso 1 1 calc R . . . .
C17 C 0.4790(4) 0.0028(3) 0.8341(3) 0.0239(9) Uani 1 1 d . . . . .
H17A H 0.510307 -0.073085 0.876948 0.029 Uiso 1 1 calc R . . . .
H17B H 0.536120 0.050707 0.823865 0.029 Uiso 1 1 calc R . . . .
C18 C 0.4808(4) -0.0130(3) 0.7399(3) 0.0228(9) Uani 1 1 d . . . . .
H18A H 0.567721 -0.058194 0.711499 0.027 Uiso 1 1 calc R . . . .
H18B H 0.418582 -0.055776 0.749626 0.027 Uiso 1 1 calc R . . . .
C19 C 0.4388(4) 0.0867(3) 0.5879(3) 0.0268(10) Uani 1 1 d . . . . .
H19A H 0.366254 0.054971 0.599453 0.032 Uiso 1 1 calc R . . . .
H19B H 0.519222 0.032828 0.560097 0.032 Uiso 1 1 calc R . . . .
C20 C 0.4185(4) 0.2025(3) 0.5191(3) 0.0301(10) Uani 1 1 d . . . . .
H20A H 0.488925 0.235741 0.510198 0.036 Uiso 1 1 calc R . . . .
H20B H 0.419881 0.194556 0.455522 0.036 Uiso 1 1 calc R . . . .
C21 C 0.2878(4) 0.3944(3) 0.5017(3) 0.0295(11) Uani 1 1 d . . . . .
H21 H 0.360540 0.425149 0.456576 0.035 Uiso 1 1 calc R . . . .
C22 C 0.1540(4) 0.4646(4) 0.5338(3) 0.0315(11) Uani 1 1 d . . . . .
H22A H 0.141249 0.544333 0.493052 0.038 Uiso 1 1 calc R . . . .
H22B H 0.092091 0.430953 0.527498 0.038 Uiso 1 1 calc R . . . .
C23 C 0.0090(4) 0.5376(4) 0.6675(3) 0.0310(10) Uani 1 1 d . . . . .
H23A H -0.059211 0.505753 0.668950 0.037 Uiso 1 1 calc R . . . .
H23B H -0.004133 0.616444 0.625224 0.037 Uiso 1 1 calc R . . . .
C24 C 0.0032(4) 0.5408(3) 0.7675(3) 0.0321(11) Uani 1 1 d . . . . .
H24A H 0.071293 0.572919 0.765779 0.039 Uiso 1 1 calc R . . . .
H24B H -0.081367 0.590643 0.794401 0.039 Uiso 1 1 calc R . . . .
Cl1 Cl -0.04740(11) 0.26111(9) 0.69608(8) 0.0335(3) Uani 1 1 d . . . . .
Cl2 Cl 0.09221(12) 0.07648(11) 0.82919(9) 0.0458(3) Uani 1 1 d . . . . .
C25 C -0.0383(4) 0.1216(3) 0.7750(3) 0.0276(10) Uani 1 1 d . . . . .
H25A H -0.119377 0.123723 0.825657 0.033 Uiso 1 1 calc R . . . .
H25B H -0.027618 0.065782 0.738200 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 C3 1.887(4) . ?
Br2 C4 1.890(4) . ?
Br3 C5 1.893(4) . ?
Br4 C6 1.879(3) . ?
Br5 C9 1.892(4) . ?
Br6 C10 1.886(4) . ?
Br7 C11 1.891(4) . ?
Br8 C12 1.893(4) . ?
K1 F1 2.802(3) . ?
K1 O5 2.833(3) . ?
K1 O6 2.780(3) . ?
K1 O7 2.852(3) . ?
K1 O8 2.762(3) . ?
K1 O9 2.826(3) . ?
K1 O10 2.756(3) . ?
K1 C21 3.528(4) . ?
K1 Cl2 3.3519(19) . ?
Si1 F1 1.610(2) . ?
Si1 O1 1.751(3) . ?
Si1 O2 1.724(3) . ?
Si1 O3 1.743(3) . ?
Si1 O4 1.734(3) . ?
O1 C1 1.344(4) . ?
O2 C2 1.351(4) . ?
O3 C7 1.346(4) . ?
O4 C8 1.353(4) . ?
O5 C13 1.415(5) . ?
O5 C24 1.424(5) . ?
O6 C14 1.431(5) . ?
O6 C15 1.430(5) . ?
O7 C16 1.429(5) . ?
O7 C17 1.425(4) . ?
O8 C18 1.429(4) . ?
O8 C19 1.424(5) . ?
O9 C20 1.418(5) . ?
O9 C21 1.433(4) . ?
O10 C22 1.428(5) . ?
O10 C23 1.421(5) . ?
C1 C2 1.407(5) . ?
C1 C6 1.371(5) . ?
C2 C3 1.372(5) . ?
C3 C4 1.401(5) . ?
C4 C5 1.404(5) . ?
C5 C6 1.403(5) . ?
C7 C8 1.395(5) . ?
C7 C12 1.380(5) . ?
C8 C9 1.380(5) . ?
C9 C10 1.406(5) . ?
C10 C11 1.394(6) . ?
C11 C12 1.414(5) . ?
C13 C14 1.516(6) . ?
C15 C16 1.500(6) . ?
C17 C18 1.489(5) . ?
C19 C20 1.494(5) . ?
C21 C22 1.485(6) . ?
C23 C24 1.500(6) . ?
Cl1 C25 1.780(4) . ?
Cl2 C25 1.760(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
F1 K1 O5 114.32(8) . . ?
F1 K1 O7 80.84(8) . . ?
F1 K1 O9 105.72(8) . . ?
F1 K1 C21 97.62(10) . . ?
F1 K1 Cl2 141.63(6) . . ?
O5 K1 O7 118.04(8) . . ?
O5 K1 C21 100.56(10) . . ?
O5 K1 Cl2 85.82(7) . . ?
O6 K1 F1 89.32(8) . . ?
O6 K1 O5 61.47(9) . . ?
O6 K1 O7 59.02(8) . . ?
O6 K1 O9 164.14(9) . . ?
O6 K1 C21 161.96(9) . . ?
O6 K1 Cl2 71.47(7) . . ?
O7 K1 C21 138.45(9) . . ?
O7 K1 Cl2 60.79(6) . . ?
O8 K1 F1 79.27(8) . . ?
O8 K1 O5 166.23(9) . . ?
O8 K1 O6 118.91(9) . . ?
O8 K1 O7 59.94(8) . . ?
O8 K1 O9 60.76(8) . . ?
O8 K1 C21 78.87(9) . . ?
O8 K1 Cl2 81.62(7) . . ?
O9 K1 O5 114.66(9) . . ?
O9 K1 O7 117.56(8) . . ?
O9 K1 C21 22.82(8) . . ?
O9 K1 Cl2 93.22(7) . . ?
O10 K1 F1 109.19(8) . . ?
O10 K1 O5 58.73(8) . . ?
O10 K1 O6 119.87(9) . . ?
O10 K1 O7 169.96(9) . . ?
O10 K1 O8 120.57(8) . . ?
O10 K1 O9 60.41(8) . . ?
O10 K1 C21 42.10(9) . . ?
O10 K1 Cl2 109.18(7) . . ?
Cl2 K1 C21 110.91(9) . . ?
F1 Si1 O1 99.92(13) . . ?
F1 Si1 O2 105.99(14) . . ?
F1 Si1 O3 99.11(14) . . ?
F1 Si1 O4 105.34(13) . . ?
O2 Si1 O1 88.96(13) . . ?
O2 Si1 O3 87.37(13) . . ?
O2 Si1 O4 148.63(14) . . ?
O3 Si1 O1 160.90(14) . . ?
O4 Si1 O1 84.42(13) . . ?
O4 Si1 O3 89.01(13) . . ?
Si1 F1 K1 155.12(13) . . ?
C1 O1 Si1 112.7(2) . . ?
C2 O2 Si1 113.1(2) . . ?
C7 O3 Si1 112.3(2) . . ?
C8 O4 Si1 112.5(2) . . ?
C13 O5 K1 110.0(2) . . ?
C13 O5 C24 110.7(3) . . ?
C24 O5 K1 112.4(2) . . ?
C14 O6 K1 115.4(2) . . ?
C15 O6 K1 119.6(2) . . ?
C15 O6 C14 111.7(3) . . ?
C16 O7 K1 113.6(2) . . ?
C17 O7 K1 110.2(2) . . ?
C17 O7 C16 113.0(3) . . ?
C18 O8 K1 118.5(2) . . ?
C19 O8 K1 115.7(2) . . ?
C19 O8 C18 110.4(3) . . ?
C20 O9 K1 113.5(2) . . ?
C20 O9 C21 111.1(3) . . ?
C21 O9 K1 107.3(2) . . ?
C22 O10 K1 118.3(2) . . ?
C23 O10 K1 121.8(2) . . ?
C23 O10 C22 112.8(3) . . ?
O1 C1 C2 112.4(3) . . ?
O1 C1 C6 126.3(3) . . ?
C6 C1 C2 121.3(4) . . ?
O2 C2 C1 112.5(3) . . ?
O2 C2 C3 128.0(3) . . ?
C3 C2 C1 119.5(4) . . ?
C2 C3 Br1 118.3(3) . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 Br1 121.5(3) . . ?
C3 C4 Br2 120.6(3) . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 Br2 119.5(3) . . ?
C4 C5 Br3 120.8(3) . . ?
C6 C5 Br3 119.5(3) . . ?
C6 C5 C4 119.7(3) . . ?
C1 C6 Br4 118.0(3) . . ?
C1 C6 C5 119.4(3) . . ?
C5 C6 Br4 122.6(3) . . ?
O3 C7 C8 112.9(3) . . ?
O3 C7 C12 127.1(4) . . ?
C12 C7 C8 120.0(4) . . ?
O4 C8 C7 112.5(3) . . ?
O4 C8 C9 125.9(3) . . ?
C9 C8 C7 121.6(4) . . ?
C8 C9 Br5 118.5(3) . . ?
C8 C9 C10 119.0(4) . . ?
C10 C9 Br5 122.5(3) . . ?
C9 C10 Br6 119.1(3) . . ?
C11 C10 Br6 121.1(3) . . ?
C11 C10 C9 119.7(4) . . ?
C10 C11 Br7 120.3(3) . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 Br7 119.2(3) . . ?
C7 C12 Br8 118.9(3) . . ?
C7 C12 C11 119.2(4) . . ?
C11 C12 Br8 121.7(3) . . ?
O5 C13 C14 109.9(3) . . ?
O6 C14 C13 107.9(3) . . ?
O6 C15 C16 108.0(3) . . ?
O7 C16 C15 108.3(3) . . ?
O7 C17 C18 108.4(3) . . ?
O8 C18 C17 108.8(3) . . ?
O8 C19 C20 109.1(3) . . ?
O9 C20 C19 109.9(3) . . ?
O9 C21 K1 49.92(17) . . ?
O9 C21 C22 108.2(3) . . ?
C22 C21 K1 82.9(2) . . ?
O10 C22 C21 108.8(4) . . ?
O10 C23 C24 107.5(4) . . ?
O5 C24 C23 108.6(3) . . ?
C25 Cl2 K1 111.47(14) . . ?
Cl2 C25 Cl1 110.5(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ms19f
_database_code_depnum_ccdc_archive 'CCDC 1905751'
loop_
_audit_author_name
_audit_author_address
'Lutz Greb'
;Universitaet Heidelberg
Germany
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 Br8 O5 P Si, C H2 Cl2'
_chemical_formula_sum            'C19 H17 Br8 Cl2 O5 P Si'
_chemical_formula_weight         1094.56
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.061(2)
_cell_length_b                   12.978(3)
_cell_length_c                   22.591(5)
_cell_angle_alpha                86.42(3)
_cell_angle_beta                 79.44(3)
_cell_angle_gamma                67.26(3)
_cell_volume                     2940.2(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1643
_cell_measurement_temperature    120
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.0
_shelx_estimated_absorpt_T_max   0.213
_shelx_estimated_absorpt_T_min   0.134
_exptl_absorpt_coefficient_mu    11.219
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.57484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29044
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.834
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       O-Scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9732
_reflns_number_total             15631
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_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)'
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         15631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C13A(H13C,H13D), C15A(H15C,
 H15D), C17A(H17C,H17D), C1B(H1BA,H1BB), C2B(H2BA,H2BB)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C14A(H14D,H14E,
 H14F), C16A(H16D,H16E,H16F), C18A(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.11580(6) 0.91249(4) 0.85756(2) 0.02064(13) Uani 1 1 d . . . . .
Br2 Br 0.06918(6) 1.17486(4) 0.89138(2) 0.01970(12) Uani 1 1 d . . . . .
Br3 Br 0.14978(6) 1.33361(4) 0.78386(2) 0.01912(12) Uani 1 1 d . . . . .
Br4 Br 0.28589(6) 1.22324(4) 0.64497(2) 0.01928(12) Uani 1 1 d . . . . .
Br5 Br 0.37172(6) 0.81331(4) 0.42845(2) 0.01925(12) Uani 1 1 d . . . . .
Br6 Br 0.38302(5) 0.55950(4) 0.39806(2) 0.01808(12) Uani 1 1 d . . . . .
Br7 Br 0.30953(6) 0.40627(4) 0.51038(2) 0.01789(12) Uani 1 1 d . . . . .
Br8 Br 0.22322(5) 0.50814(4) 0.65030(2) 0.01628(12) Uani 1 1 d . . . . .
P1 P 0.59510(14) 0.81416(11) 0.64853(6) 0.0140(3) Uani 1 1 d . . . . .
Si1 Si 0.30794(15) 0.84530(11) 0.64604(6) 0.0125(3) Uani 1 1 d . . . . .
O1 O 0.2871(3) 0.9842(3) 0.64155(13) 0.0146(8) Uani 1 1 d . . . . .
O2 O 0.2317(3) 0.8662(3) 0.72095(14) 0.0160(8) Uani 1 1 d . . . . .
O3 O 0.2660(3) 0.7306(3) 0.65074(13) 0.0127(8) Uani 1 1 d . . . . .
O4 O 0.3156(3) 0.8479(3) 0.56910(13) 0.0139(8) Uani 1 1 d . . . . .
O5 O 0.4723(3) 0.7831(3) 0.65087(14) 0.0142(8) Uani 1 1 d . . . . .
C1 C 0.2404(5) 1.0374(4) 0.6956(2) 0.0121(11) Uani 1 1 d . . . . .
C2 C 0.2075(5) 0.9693(4) 0.7408(2) 0.0124(11) Uani 1 1 d . . . . .
C3 C 0.1575(5) 1.0091(4) 0.7990(2) 0.0149(11) Uani 1 1 d . . . . .
C4 C 0.1378(5) 1.1199(4) 0.8123(2) 0.0149(11) Uani 1 1 d . . . . .
C5 C 0.1735(5) 1.1854(4) 0.7664(2) 0.0128(11) Uani 1 1 d . . . . .
C6 C 0.2263(5) 1.1445(4) 0.7080(2) 0.0121(11) Uani 1 1 d . . . . .
C7 C 0.2831(5) 0.6861(4) 0.5957(2) 0.0138(11) Uani 1 1 d . . . . .
C8 C 0.3127(5) 0.7529(4) 0.5489(2) 0.0137(11) Uani 1 1 d . . . . .
C9 C 0.3352(5) 0.7194(4) 0.4899(2) 0.0118(11) Uani 1 1 d . . . . .
C10 C 0.3360(5) 0.6148(4) 0.4779(2) 0.0128(11) Uani 1 1 d . . . . .
C11 C 0.3039(5) 0.5503(4) 0.5248(2) 0.0127(11) Uani 1 1 d . . . . .
C12 C 0.2741(5) 0.5870(4) 0.5846(2) 0.0132(11) Uani 1 1 d . . . . .
C13 C 0.6088(5) 0.9089(4) 0.5895(2) 0.0162(12) Uani 1 1 d . . . . .
H13A H 0.526958 0.977578 0.596027 0.019 Uiso 1 1 calc R . . . .
H13B H 0.684163 0.929927 0.593148 0.019 Uiso 1 1 calc R . . . .
C14 C 0.6294(5) 0.8678(4) 0.5253(2) 0.0197(12) Uani 1 1 d . . . . .
H14A H 0.632533 0.927529 0.496996 0.029 Uiso 1 1 calc GR . . . .
H14B H 0.555501 0.846813 0.520586 0.029 Uiso 1 1 calc GR . . . .
H14C H 0.713286 0.802732 0.516899 0.029 Uiso 1 1 calc GR . . . .
C15 C 0.5814(5) 0.8805(4) 0.7179(2) 0.0175(12) Uani 1 1 d . . . . .
H15A H 0.666803 0.887682 0.719178 0.021 Uiso 1 1 calc R . . . .
H15B H 0.511779 0.956741 0.719080 0.021 Uiso 1 1 calc R . . . .
C16 C 0.5474(6) 0.8178(4) 0.7731(2) 0.0213(13) Uani 1 1 d . . . . .
H16A H 0.609728 0.739564 0.769995 0.032 Uiso 1 1 calc GR . . . .
H16B H 0.456457 0.821220 0.775900 0.032 Uiso 1 1 calc GR . . . .
H16C H 0.554053 0.851962 0.809259 0.032 Uiso 1 1 calc GR . . . .
C17 C 0.7353(5) 0.6846(4) 0.6397(2) 0.0176(12) Uani 1 1 d . . . . .
H17A H 0.729620 0.640058 0.676512 0.021 Uiso 1 1 calc R . . . .
H17B H 0.730084 0.642745 0.605702 0.021 Uiso 1 1 calc R . . . .
C18 C 0.8701(5) 0.6949(5) 0.6281(2) 0.0282(14) Uani 1 1 d . . . . .
H18A H 0.880414 0.733172 0.589823 0.042 Uiso 1 1 calc GR . . . .
H18B H 0.940905 0.620248 0.626129 0.042 Uiso 1 1 calc GR . . . .
H18C H 0.875855 0.737996 0.660843 0.042 Uiso 1 1 calc GR . . . .
Br1A Br 0.88599(5) 0.76659(4) 0.79932(2) 0.01795(12) Uani 1 1 d . . . . .
Br2A Br 0.88712(6) 0.79632(4) 0.94517(2) 0.02165(13) Uani 1 1 d . . . . .
Br3A Br 0.82340(6) 0.61618(4) 1.04318(2) 0.02178(13) Uani 1 1 d . . . . .
Br4A Br 0.78944(6) 0.39234(4) 0.99096(2) 0.01962(13) Uani 1 1 d . . . . .
Br5A Br 0.82557(6) 0.04962(4) 0.76684(2) 0.02019(13) Uani 1 1 d . . . . .
Br6A Br 0.95789(6) -0.04612(4) 0.62640(2) 0.01985(13) Uani 1 1 d . . . . .
Br7A Br 1.02927(6) 0.12288(4) 0.52323(2) 0.02086(13) Uani 1 1 d . . . . .
Br8A Br 0.98920(6) 0.38016(4) 0.56424(2) 0.01860(12) Uani 1 1 d . . . . .
P1A P 0.50683(14) 0.48597(11) 0.80567(6) 0.0147(3) Uani 1 1 d . . . . .
Si2 Si 0.80377(14) 0.42773(11) 0.77709(6) 0.0121(3) Uani 1 1 d . . . . .
O00P O 0.8018(3) 0.4106(3) 0.85339(13) 0.0131(8) Uani 1 1 d . . . . .
O00R O 0.8397(3) 0.5460(3) 0.78066(13) 0.0134(8) Uani 1 1 d . . . . .
O00S O 0.8790(3) 0.4139(3) 0.70324(13) 0.0129(8) Uani 1 1 d . . . . .
O00T O 0.6408(3) 0.4906(3) 0.77126(13) 0.0130(7) Uani 1 1 d . . . . .
O00X O 0.8233(3) 0.2886(3) 0.77789(13) 0.0150(8) Uani 1 1 d . . . . .
C1A C 0.8193(5) 0.4936(4) 0.8800(2) 0.0130(11) Uani 1 1 d . . . . .
C2A C 0.8392(5) 0.5717(4) 0.8381(2) 0.0122(11) Uani 1 1 d . . . . .
C3A C 0.8591(5) 0.6626(4) 0.8569(2) 0.0144(11) Uani 1 1 d . . . . .
C4A C 0.8562(5) 0.6740(4) 0.9187(2) 0.0139(11) Uani 1 1 d . . . . .
C5A C 0.8326(5) 0.5972(4) 0.9599(2) 0.0194(12) Uani 1 1 d . . . . .
C6A C 0.8155(5) 0.5052(4) 0.9398(2) 0.0127(11) Uani 1 1 d . . . . .
C7A C 0.9024(5) 0.3122(4) 0.6795(2) 0.0113(11) Uani 1 1 d . . . . .
C8A C 0.8686(5) 0.2421(4) 0.7221(2) 0.0142(11) Uani 1 1 d . . . . .
C9A C 0.8820(5) 0.1376(4) 0.7065(2) 0.0144(11) Uani 1 1 d . . . . .
C10A C 0.9327(5) 0.1011(4) 0.6475(2) 0.0115(11) Uani 1 1 d . . . . .
C11A C 0.9674(5) 0.1706(4) 0.6040(2) 0.0159(12) Uani 1 1 d . . . . .
C12A C 0.9496(5) 0.2799(4) 0.6202(2) 0.0137(11) Uani 1 1 d . . . . .
C13A C 0.4824(5) 0.5204(4) 0.8835(2) 0.0176(12) Uani 1 1 d . . . . .
H13C H 0.400350 0.511504 0.904599 0.021 Uiso 1 1 calc R . . . .
H13D H 0.557930 0.466941 0.901277 0.021 Uiso 1 1 calc R . . . .
C14A C 0.4709(6) 0.6399(4) 0.8943(2) 0.0268(14) Uani 1 1 d . . . . .
H14D H 0.548803 0.651271 0.871184 0.040 Uiso 1 1 calc GR . . . .
H14E H 0.466643 0.650991 0.937296 0.040 Uiso 1 1 calc GR . . . .
H14F H 0.390017 0.693664 0.881408 0.040 Uiso 1 1 calc GR . . . .
C15A C 0.5026(5) 0.3509(4) 0.8017(2) 0.0183(12) Uani 1 1 d . . . . .
H15C H 0.575316 0.296986 0.820959 0.022 Uiso 1 1 calc R . . . .
H15D H 0.417457 0.352148 0.825583 0.022 Uiso 1 1 calc R . . . .
C16A C 0.5162(5) 0.3080(4) 0.7381(2) 0.0179(12) Uani 1 1 d . . . . .
H16D H 0.600576 0.305496 0.713980 0.027 Uiso 1 1 calc GR . . . .
H16E H 0.442132 0.358403 0.719195 0.027 Uiso 1 1 calc GR . . . .
H16F H 0.514699 0.232892 0.740456 0.027 Uiso 1 1 calc GR . . . .
C17A C 0.3799(5) 0.5864(4) 0.7697(2) 0.0178(12) Uani 1 1 d . . . . .
H17C H 0.388700 0.659521 0.769740 0.021 Uiso 1 1 calc R . . . .
H17D H 0.394038 0.563338 0.727230 0.021 Uiso 1 1 calc R . . . .
C18A C 0.2400(5) 0.6006(5) 0.7995(2) 0.0283(14) Uani 1 1 d . . . . .
H18D H 0.175580 0.658056 0.778448 0.042 Uiso 1 1 calc GR . . . .
H18E H 0.225169 0.623155 0.841685 0.042 Uiso 1 1 calc GR . . . .
H18F H 0.228792 0.529575 0.797731 0.042 Uiso 1 1 calc GR . . . .
Cl1B Cl 0.43321(17) 0.76849(13) 1.05077(6) 0.0374(4) Uani 1 1 d . . . . .
Cl2B Cl 0.19251(17) 0.90846(13) 1.00485(6) 0.0376(4) Uani 1 1 d . . . . .
C1B C 0.2634(6) 0.8559(5) 1.0700(2) 0.0368(16) Uani 1 1 d . . . . .
H1BA H 0.254700 0.919080 1.095159 0.044 Uiso 1 1 calc R . . . .
H1BB H 0.214540 0.813209 1.093975 0.044 Uiso 1 1 calc R . . . .
Cl3B Cl 0.56308(18) 0.93310(14) 0.92637(7) 0.0482(5) Uani 1 1 d . . . . .
Cl4B Cl 0.44637(16) 1.10182(12) 0.84119(6) 0.0341(4) Uani 1 1 d . . . . .
C2B C 0.4150(6) 1.0377(5) 0.9107(2) 0.0334(15) Uani 1 1 d . . . . .
H2BA H 0.377634 1.094516 0.943310 0.040 Uiso 1 1 calc R . . . .
H2BB H 0.348907 1.004449 0.908704 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 C3 1.884(5) . ?
Br2 C4 1.877(5) . ?
Br3 C5 1.895(4) . ?
Br4 C6 1.872(5) . ?
Br5 C9 1.882(4) . ?
Br6 C10 1.888(5) . ?
Br7 C11 1.894(4) . ?
Br8 C12 1.876(5) . ?
P1 O5 1.550(3) . ?
P1 C13 1.782(5) . ?
P1 C15 1.789(5) . ?
P1 C17 1.784(5) . ?
Si1 O1 1.726(3) . ?
Si1 O2 1.734(3) . ?
Si1 O3 1.714(3) . ?
Si1 O4 1.723(3) . ?
Si1 O5 1.702(4) . ?
O1 C1 1.353(5) . ?
O2 C2 1.347(5) . ?
O3 C7 1.354(5) . ?
O4 C8 1.354(5) . ?
C1 C2 1.400(6) . ?
C1 C6 1.378(6) . ?
C2 C3 1.377(6) . ?
C3 C4 1.412(6) . ?
C4 C5 1.396(6) . ?
C5 C6 1.389(6) . ?
C7 C8 1.399(6) . ?
C7 C12 1.370(6) . ?
C8 C9 1.376(6) . ?
C9 C10 1.398(6) . ?
C10 C11 1.390(6) . ?
C11 C12 1.397(6) . ?
C13 C14 1.525(6) . ?
C15 C16 1.517(6) . ?
C17 C18 1.522(7) . ?
Br1A C3A 1.884(5) . ?
Br2A C4A 1.899(4) . ?
Br3A C5A 1.893(5) . ?
Br4A C6A 1.886(5) . ?
Br5A C9A 1.897(5) . ?
Br6A C10A 1.900(4) . ?
Br7A C11A 1.881(5) . ?
Br8A C12A 1.876(5) . ?
P1A O00T 1.563(4) . ?
P1A C13A 1.787(5) . ?
P1A C15A 1.780(5) . ?
P1A C17A 1.789(5) . ?
Si2 O00P 1.721(3) . ?
Si2 O00R 1.738(3) . ?
Si2 O00S 1.709(3) . ?
Si2 O00T 1.694(4) . ?
Si2 O00X 1.732(3) . ?
O00P C1A 1.357(5) . ?
O00R C2A 1.358(5) . ?
O00S C7A 1.368(5) . ?
O00X C8A 1.354(5) . ?
C1A C2A 1.397(6) . ?
C1A C6A 1.360(6) . ?
C2A C3A 1.384(6) . ?
C3A C4A 1.407(6) . ?
C4A C5A 1.387(7) . ?
C5A C6A 1.392(6) . ?
C7A C8A 1.385(6) . ?
C7A C12A 1.372(6) . ?
C8A C9A 1.367(6) . ?
C9A C10A 1.383(6) . ?
C10A C11A 1.396(6) . ?
C11A C12A 1.416(6) . ?
C13A C14A 1.539(7) . ?
C15A C16A 1.534(6) . ?
C17A C18A 1.516(7) . ?
Cl1B C1B 1.766(7) . ?
Cl2B C1B 1.770(5) . ?
Cl3B C2B 1.756(6) . ?
Cl4B C2B 1.771(5) . ?

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
O5 P1 C13 112.8(2) . . ?
O5 P1 C15 109.3(2) . . ?
O5 P1 C17 105.4(2) . . ?
C13 P1 C15 107.3(2) . . ?
C13 P1 C17 111.9(2) . . ?
C17 P1 C15 110.3(2) . . ?
O1 Si1 O2 89.34(16) . . ?
O3 Si1 O1 158.50(19) . . ?
O3 Si1 O2 84.47(16) . . ?
O3 Si1 O4 90.33(15) . . ?
O4 Si1 O1 87.14(15) . . ?
O4 Si1 O2 156.35(18) . . ?
O5 Si1 O1 101.13(17) . . ?
O5 Si1 O2 102.72(16) . . ?
O5 Si1 O3 100.31(17) . . ?
O5 Si1 O4 100.91(17) . . ?
C1 O1 Si1 112.9(3) . . ?
C2 O2 Si1 112.2(3) . . ?
C7 O3 Si1 111.7(3) . . ?
C8 O4 Si1 111.2(3) . . ?
P1 O5 Si1 139.7(2) . . ?
O1 C1 C2 111.8(4) . . ?
O1 C1 C6 126.9(4) . . ?
C6 C1 C2 121.2(4) . . ?
O2 C2 C1 113.1(4) . . ?
O2 C2 C3 126.5(4) . . ?
C3 C2 C1 120.3(4) . . ?
C2 C3 Br1 117.9(4) . . ?
C2 C3 C4 119.3(4) . . ?
C4 C3 Br1 122.8(4) . . ?
C3 C4 Br2 119.5(4) . . ?
C5 C4 Br2 121.4(4) . . ?
C5 C4 C3 119.1(4) . . ?
C4 C5 Br3 119.5(4) . . ?
C6 C5 Br3 118.9(3) . . ?
C6 C5 C4 121.6(4) . . ?
C1 C6 Br4 117.2(4) . . ?
C1 C6 C5 118.4(4) . . ?
C5 C6 Br4 124.4(4) . . ?
O3 C7 C8 112.5(4) . . ?
O3 C7 C12 126.0(4) . . ?
C12 C7 C8 121.5(4) . . ?
O4 C8 C7 112.6(4) . . ?
O4 C8 C9 127.1(4) . . ?
C9 C8 C7 120.3(4) . . ?
C8 C9 Br5 118.8(3) . . ?
C8 C9 C10 118.9(4) . . ?
C10 C9 Br5 122.3(3) . . ?
C9 C10 Br6 120.3(3) . . ?
C11 C10 Br6 119.8(4) . . ?
C11 C10 C9 119.9(4) . . ?
C10 C11 Br7 121.0(4) . . ?
C10 C11 C12 121.1(4) . . ?
C12 C11 Br7 117.8(3) . . ?
C7 C12 Br8 118.1(4) . . ?
C7 C12 C11 118.0(4) . . ?
C11 C12 Br8 123.8(3) . . ?
C14 C13 P1 116.9(3) . . ?
C16 C15 P1 113.5(3) . . ?
C18 C17 P1 115.0(4) . . ?
O00T P1A C13A 110.8(2) . . ?
O00T P1A C15A 112.0(2) . . ?
O00T P1A C17A 105.4(2) . . ?
C13A P1A C17A 110.8(2) . . ?
C15A P1A C13A 107.5(2) . . ?
C15A P1A C17A 110.4(2) . . ?
O00P Si2 O00R 89.40(15) . . ?
O00P Si2 O00X 84.26(15) . . ?
O00S Si2 O00P 154.27(18) . . ?
O00S Si2 O00R 87.75(16) . . ?
O00S Si2 O00X 89.94(16) . . ?
O00T Si2 O00P 103.89(17) . . ?
O00T Si2 O00R 99.07(17) . . ?
O00T Si2 O00S 101.81(16) . . ?
O00T Si2 O00X 100.49(17) . . ?
O00X Si2 O00R 160.36(18) . . ?
C1A O00P Si2 113.5(3) . . ?
C2A O00R Si2 112.0(3) . . ?
C7A O00S Si2 112.4(3) . . ?
P1A O00T Si2 136.3(2) . . ?
C8A O00X Si2 111.8(3) . . ?
O00P C1A C2A 111.6(4) . . ?
O00P C1A C6A 126.6(4) . . ?
C6A C1A C2A 121.7(4) . . ?
O00R C2A C1A 113.2(4) . . ?
O00R C2A C3A 126.8(4) . . ?
C3A C2A C1A 120.0(4) . . ?
C2A C3A Br1A 119.0(3) . . ?
C2A C3A C4A 118.2(4) . . ?
C4A C3A Br1A 122.8(4) . . ?
C3A C4A Br2A 118.8(3) . . ?
C5A C4A Br2A 120.1(3) . . ?
C5A C4A C3A 121.0(4) . . ?
C4A C5A Br3A 120.6(4) . . ?
C4A C5A C6A 119.8(4) . . ?
C6A C5A Br3A 119.7(4) . . ?
C1A C6A Br4A 117.0(4) . . ?
C1A C6A C5A 119.3(4) . . ?
C5A C6A Br4A 123.7(3) . . ?
O00S C7A C8A 112.3(4) . . ?
O00S C7A C12A 126.2(4) . . ?
C12A C7A C8A 121.4(4) . . ?
O00X C8A C7A 112.9(4) . . ?
O00X C8A C9A 126.3(4) . . ?
C9A C8A C7A 120.8(4) . . ?
C8A C9A Br5A 118.1(4) . . ?
C8A C9A C10A 119.3(4) . . ?
C10A C9A Br5A 122.5(3) . . ?
C9A C10A Br6A 119.4(3) . . ?
C9A C10A C11A 120.6(4) . . ?
C11A C10A Br6A 120.0(3) . . ?
C10A C11A Br7A 120.4(3) . . ?
C10A C11A C12A 119.7(4) . . ?
C12A C11A Br7A 119.8(4) . . ?
C7A C12A Br8A 119.4(4) . . ?
C7A C12A C11A 118.1(4) . . ?
C11A C12A Br8A 122.5(4) . . ?
C14A C13A P1A 113.5(3) . . ?
C16A C15A P1A 115.4(3) . . ?
C18A C17A P1A 113.6(4) . . ?
Cl1B C1B Cl2B 111.1(3) . . ?
Cl3B C2B Cl4B 110.1(3) . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ms78_p1
_database_code_depnum_ccdc_archive 'CCDC 1905752'
loop_
_audit_author_name
_audit_author_address
'Lutz Greb'
;Universitaet Heidelberg
Germany
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 F9 K O10 Si'
_chemical_formula_sum            'C24 H24 F9 K O10 Si'
_chemical_formula_weight         710.62
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.414(2)
_cell_length_b                   11.840(2)
_cell_length_c                   11.872(2)
_cell_angle_alpha                99.78(3)
_cell_angle_beta                 96.63(3)
_cell_angle_gamma                112.37(3)
_cell_volume                     1433.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    808
_cell_measurement_temperature    120
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14839
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.981
_diffrn_reflns_theta_min         1.776
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       O-Scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3971
_reflns_number_total             8299
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_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)'
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      0.964
_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)+(0.0566P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K 0.56179(5) 0.71436(5) 0.84468(5) 0.02960(16) Uani 1 1 d . . . . .
Si1 Si 0.22164(7) 0.68938(7) 0.63690(6) 0.02587(18) Uani 1 1 d . . . . .
F1 F 0.35429(13) 0.73137(13) 0.72870(12) 0.0319(4) Uani 1 1 d . . . . .
F2 F 0.19489(17) 1.06461(14) 0.63071(13) 0.0441(4) Uani 1 1 d . . . . .
F3 F 0.30805(17) 1.17225(14) 0.46292(13) 0.0489(5) Uani 1 1 d . . . . .
F4 F 0.41253(15) 1.05339(15) 0.31617(13) 0.0448(4) Uani 1 1 d . . . . .
F5 F 0.40788(15) 0.82535(16) 0.33561(14) 0.0447(4) Uani 1 1 d . . . . .
F6 F 0.09908(16) 0.26570(14) 0.53717(14) 0.0465(4) Uani 1 1 d . . . . .
F7 F -0.03895(16) 0.14577(14) 0.68608(16) 0.0497(5) Uani 1 1 d . . . . .
F8 F -0.10765(16) 0.27403(15) 0.85824(16) 0.0508(5) Uani 1 1 d . . . . .
F9 F -0.03511(15) 0.52716(15) 0.88872(14) 0.0431(4) Uani 1 1 d . . . . .
O1 O 0.28485(17) 0.71573(16) 0.51237(15) 0.0312(4) Uani 1 1 d . . . . .
O2 O 0.19123(16) 0.82183(15) 0.64531(14) 0.0280(4) Uani 1 1 d . . . . .
O3 O 0.11378(16) 0.64868(15) 0.73114(14) 0.0288(4) Uani 1 1 d . . . . .
O4 O 0.17454(16) 0.53285(15) 0.57486(14) 0.0296(4) Uani 1 1 d . . . . .
O5 O 0.82724(16) 0.90093(16) 0.91038(15) 0.0304(4) Uani 1 1 d . . . . .
O6 O 0.75179(18) 0.68672(18) 0.73104(15) 0.0366(5) Uani 1 1 d . . . . .
O7 O 0.53987(18) 0.47149(17) 0.73978(15) 0.0367(5) Uani 1 1 d . . . . .
O8 O 0.35070(17) 0.49060(16) 0.86165(16) 0.0337(5) Uani 1 1 d . . . . .
O9 O 0.42732(16) 0.71293(16) 1.03175(15) 0.0281(4) Uani 1 1 d . . . . .
O10 O 0.63431(15) 0.93397(15) 1.02355(14) 0.0275(4) Uani 1 1 d . . . . .
C1 C 0.2982(2) 0.8289(2) 0.4938(2) 0.0268(6) Uani 1 1 d . . . . .
C2 C 0.2443(2) 0.8901(2) 0.5685(2) 0.0262(6) Uani 1 1 d . . . . .
C3 C 0.2473(3) 1.0045(2) 0.5595(2) 0.0312(6) Uani 1 1 d . . . . .
C4 C 0.3052(3) 1.0596(2) 0.4739(2) 0.0337(7) Uani 1 1 d . . . . .
C5 C 0.3577(3) 0.9991(3) 0.3999(2) 0.0338(7) Uani 1 1 d . . . . .
C6 C 0.3549(3) 0.8834(3) 0.4089(2) 0.0324(7) Uani 1 1 d . . . . .
C7 C 0.0679(2) 0.5244(2) 0.7269(2) 0.0263(6) Uani 1 1 d . . . . .
C8 C 0.1020(2) 0.4574(2) 0.6372(2) 0.0282(6) Uani 1 1 d . . . . .
C9 C 0.0640(2) 0.3309(3) 0.6216(2) 0.0306(6) Uani 1 1 d . . . . .
C10 C -0.0065(3) 0.2698(2) 0.6970(3) 0.0334(7) Uani 1 1 d . . . . .
C11 C -0.0404(2) 0.3349(3) 0.7846(2) 0.0326(7) Uani 1 1 d . . . . .
C12 C -0.0035(2) 0.4636(3) 0.8003(2) 0.0307(6) Uani 1 1 d . . . . .
C13 C 0.8823(3) 0.9022(3) 0.8082(2) 0.0365(7) Uani 1 1 d . . . . .
H13A H 0.971789 0.967672 0.826736 0.044 Uiso 1 1 calc R . . . .
H13B H 0.831093 0.921696 0.747280 0.044 Uiso 1 1 calc R . . . .
C14 C 0.8826(3) 0.7760(3) 0.7646(3) 0.0416(8) Uani 1 1 d . . . . .
H14A H 0.926138 0.776853 0.697103 0.050 Uiso 1 1 calc R . . . .
H14B H 0.929617 0.753992 0.826793 0.050 Uiso 1 1 calc R . . . .
C15 C 0.7425(3) 0.5631(3) 0.6848(3) 0.0440(8) Uani 1 1 d . . . . .
H15A H 0.781637 0.533471 0.745883 0.053 Uiso 1 1 calc R . . . .
H15B H 0.789161 0.563779 0.619419 0.053 Uiso 1 1 calc R . . . .
C16 C 0.6031(3) 0.4782(3) 0.6430(2) 0.0464(8) Uani 1 1 d . . . . .
H16A H 0.563101 0.510749 0.585189 0.056 Uiso 1 1 calc R . . . .
H16B H 0.593977 0.393346 0.604863 0.056 Uiso 1 1 calc R . . . .
C17 C 0.4095(3) 0.3805(3) 0.7081(3) 0.0465(8) Uani 1 1 d . . . . .
H17A H 0.406616 0.297613 0.671447 0.056 Uiso 1 1 calc R . . . .
H17B H 0.358804 0.405131 0.651320 0.056 Uiso 1 1 calc R . . . .
C18 C 0.3536(3) 0.3726(3) 0.8152(3) 0.0415(7) Uani 1 1 d . . . . .
H18A H 0.264986 0.305550 0.796096 0.050 Uiso 1 1 calc R . . . .
H18B H 0.406908 0.352145 0.873476 0.050 Uiso 1 1 calc R . . . .
C19 C 0.3046(3) 0.4928(3) 0.9674(3) 0.0388(7) Uani 1 1 d . . . . .
H19A H 0.362908 0.479599 1.027268 0.047 Uiso 1 1 calc R . . . .
H19B H 0.217332 0.424552 0.955164 0.047 Uiso 1 1 calc R . . . .
C20 C 0.2994(2) 0.6169(2) 1.0074(3) 0.0354(7) Uani 1 1 d . . . . .
H20A H 0.244205 0.631747 0.946025 0.042 Uiso 1 1 calc R . . . .
H20B H 0.261811 0.618026 1.078424 0.042 Uiso 1 1 calc R . . . .
C21 C 0.4276(2) 0.8340(2) 1.0673(2) 0.0282(6) Uani 1 1 d . . . . .
H21A H 0.374072 0.833645 1.127293 0.034 Uiso 1 1 calc R . . . .
H21B H 0.390876 0.857401 0.999793 0.034 Uiso 1 1 calc R . . . .
C22 C 0.5639(2) 0.9267(2) 1.1159(2) 0.0299(6) Uani 1 1 d . . . . .
H22A H 0.565774 1.010113 1.148888 0.036 Uiso 1 1 calc R . . . .
H22B H 0.603246 0.899352 1.178827 0.036 Uiso 1 1 calc R . . . .
C23 C 0.7689(2) 1.0127(2) 1.0642(2) 0.0311(6) Uani 1 1 d . . . . .
H23A H 0.808158 0.976599 1.119048 0.037 Uiso 1 1 calc R . . . .
H23B H 0.780421 1.097345 1.105617 0.037 Uiso 1 1 calc R . . . .
C24 C 0.8324(3) 1.0214(2) 0.9609(2) 0.0320(6) Uani 1 1 d . . . . .
H24A H 0.787373 1.049750 0.902851 0.038 Uiso 1 1 calc R . . . .
H24B H 0.923456 1.083250 0.985230 0.038 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
K1 F1 2.6927(18) . ?
K1 O5 2.906(2) . ?
K1 O6 2.7742(19) . ?
K1 O7 2.837(2) . ?
K1 O8 2.881(2) . ?
K1 O9 2.8404(18) . ?
K1 O10 2.835(2) . ?
Si1 F1 1.6091(18) . ?
Si1 O1 1.7422(17) . ?
Si1 O2 1.7201(18) . ?
Si1 O3 1.7461(17) . ?
Si1 O4 1.7184(19) . ?
F2 C3 1.348(3) . ?
F3 C4 1.351(3) . ?
F4 C5 1.358(3) . ?
F5 C6 1.353(3) . ?
F6 C9 1.351(3) . ?
F7 C10 1.349(3) . ?
F8 C11 1.350(3) . ?
F9 C12 1.350(3) . ?
O1 C1 1.349(3) . ?
O2 C2 1.362(3) . ?
O3 C7 1.351(3) . ?
O4 C8 1.354(3) . ?
O5 C13 1.429(3) . ?
O5 C24 1.426(3) . ?
O6 C14 1.423(3) . ?
O6 C15 1.432(3) . ?
O7 C16 1.423(3) . ?
O7 C17 1.425(3) . ?
O8 C18 1.426(3) . ?
O8 C19 1.416(3) . ?
O9 C20 1.426(3) . ?
O9 C21 1.423(3) . ?
O10 C22 1.428(3) . ?
O10 C23 1.431(3) . ?
C1 C2 1.392(4) . ?
C1 C6 1.380(3) . ?
C2 C3 1.365(4) . ?
C3 C4 1.395(4) . ?
C4 C5 1.371(4) . ?
C5 C6 1.381(4) . ?
C7 C8 1.399(4) . ?
C7 C12 1.369(3) . ?
C8 C9 1.364(4) . ?
C9 C10 1.383(4) . ?
C10 C11 1.368(4) . ?
C11 C12 1.389(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.497(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.489(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.487(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.492(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.495(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.494(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
F1 K1 O5 128.42(5) . . ?
F1 K1 O6 121.11(5) . . ?
F1 K1 O7 104.05(6) . . ?
F1 K1 O8 77.05(6) . . ?
F1 K1 O9 82.80(5) . . ?
F1 K1 O10 96.27(6) . . ?
O6 K1 O5 58.80(6) . . ?
O6 K1 O7 59.74(6) . . ?
O6 K1 O8 118.10(6) . . ?
O6 K1 O9 155.53(6) . . ?
O6 K1 O10 117.68(6) . . ?
O7 K1 O5 113.21(6) . . ?
O7 K1 O8 58.43(6) . . ?
O7 K1 O9 112.55(6) . . ?
O8 K1 O5 153.53(6) . . ?
O9 K1 O5 112.18(6) . . ?
O9 K1 O8 58.46(6) . . ?
O10 K1 O5 58.89(6) . . ?
O10 K1 O7 157.11(6) . . ?
O10 K1 O8 117.72(6) . . ?
O10 K1 O9 59.26(5) . . ?
F1 Si1 O1 99.14(9) . . ?
F1 Si1 O2 105.67(9) . . ?
F1 Si1 O3 98.59(9) . . ?
F1 Si1 O4 106.10(10) . . ?
O1 Si1 O3 162.27(10) . . ?
O2 Si1 O1 89.57(9) . . ?
O2 Si1 O3 85.73(8) . . ?
O4 Si1 O1 85.42(9) . . ?
O4 Si1 O2 148.23(10) . . ?
O4 Si1 O3 89.61(9) . . ?
Si1 F1 K1 158.70(9) . . ?
C1 O1 Si1 111.49(15) . . ?
C2 O2 Si1 112.48(15) . . ?
C7 O3 Si1 111.05(15) . . ?
C8 O4 Si1 112.36(16) . . ?
C13 O5 K1 107.76(15) . . ?
C24 O5 K1 110.81(14) . . ?
C24 O5 C13 111.73(19) . . ?
C14 O6 K1 121.55(15) . . ?
C14 O6 C15 111.7(2) . . ?
C15 O6 K1 119.23(15) . . ?
C16 O7 K1 109.47(16) . . ?
C16 O7 C17 112.0(2) . . ?
C17 O7 K1 112.89(16) . . ?
C18 O8 K1 117.65(15) . . ?
C19 O8 K1 117.30(15) . . ?
C19 O8 C18 112.2(2) . . ?
C20 O9 K1 114.73(15) . . ?
C21 O9 K1 108.46(13) . . ?
C21 O9 C20 111.24(18) . . ?
C22 O10 K1 118.00(13) . . ?
C22 O10 C23 112.02(18) . . ?
C23 O10 K1 118.50(14) . . ?
O1 C1 C2 113.4(2) . . ?
O1 C1 C6 126.5(2) . . ?
C6 C1 C2 120.1(3) . . ?
O2 C2 C1 112.0(2) . . ?
O2 C2 C3 127.3(2) . . ?
C3 C2 C1 120.7(2) . . ?
F2 C3 C2 121.4(2) . . ?
F2 C3 C4 119.5(2) . . ?
C2 C3 C4 119.1(2) . . ?
F3 C4 C3 119.9(3) . . ?
F3 C4 C5 119.8(2) . . ?
C5 C4 C3 120.3(3) . . ?
F4 C5 C4 119.6(3) . . ?
F4 C5 C6 119.6(3) . . ?
C4 C5 C6 120.8(2) . . ?
F5 C6 C1 120.8(3) . . ?
F5 C6 C5 120.1(2) . . ?
C1 C6 C5 119.1(3) . . ?
O3 C7 C8 113.1(2) . . ?
O3 C7 C12 126.6(2) . . ?
C12 C7 C8 120.3(2) . . ?
O4 C8 C7 112.2(2) . . ?
O4 C8 C9 127.3(2) . . ?
C9 C8 C7 120.4(2) . . ?
F6 C9 C8 120.9(2) . . ?
F6 C9 C10 119.8(2) . . ?
C8 C9 C10 119.2(2) . . ?
F7 C10 C9 119.7(2) . . ?
F7 C10 C11 119.7(2) . . ?
C11 C10 C9 120.5(2) . . ?
F8 C11 C10 119.7(2) . . ?
F8 C11 C12 119.6(2) . . ?
C10 C11 C12 120.7(2) . . ?
F9 C12 C7 121.1(2) . . ?
F9 C12 C11 120.1(2) . . ?
C7 C12 C11 118.8(2) . . ?
O5 C13 H13A 109.9 . . ?
O5 C13 H13B 109.9 . . ?
O5 C13 C14 109.0(2) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
O6 C14 C13 107.7(2) . . ?
O6 C14 H14A 110.2 . . ?
O6 C14 H14B 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
O6 C15 H15A 110.1 . . ?
O6 C15 H15B 110.1 . . ?
O6 C15 C16 108.1(2) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
O7 C16 C15 109.1(2) . . ?
O7 C16 H16A 109.9 . . ?
O7 C16 H16B 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
O7 C17 H17A 110.0 . . ?
O7 C17 H17B 110.0 . . ?
O7 C17 C18 108.6(2) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
O8 C18 C17 108.8(2) . . ?
O8 C18 H18A 109.9 . . ?
O8 C18 H18B 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O8 C19 H19A 109.9 . . ?
O8 C19 H19B 109.9 . . ?
O8 C19 C20 108.8(2) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
O9 C20 C19 108.9(2) . . ?
O9 C20 H20A 109.9 . . ?
O9 C20 H20B 109.9 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
O9 C21 H21A 110.0 . . ?
O9 C21 H21B 110.0 . . ?
O9 C21 C22 108.5(2) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
O10 C22 C21 108.1(2) . . ?
O10 C22 H22A 110.1 . . ?
O10 C22 H22B 110.1 . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
O10 C23 H23A 110.1 . . ?
O10 C23 H23B 110.1 . . ?
O10 C23 C24 108.0(2) . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
O5 C24 C23 109.1(2) . . ?
O5 C24 H24A 109.9 . . ?
O5 C24 H24B 109.9 . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ms83_p1
_database_code_depnum_ccdc_archive 'CCDC 1905757'
loop_
_audit_author_name
_audit_author_address
'Lutz Greb'
;Universitaet Heidelberg
Germany
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 F9 K O10 Si'
_chemical_formula_sum            'C24 H24 F9 K O10 Si'
_chemical_formula_weight         710.62
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3030(19)
_cell_length_b                   10.781(2)
_cell_length_c                   15.544(3)
_cell_angle_alpha                77.14(3)
_cell_angle_beta                 77.77(3)
_cell_angle_gamma                69.26(3)
_cell_volume                     1406.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    864
_cell_measurement_temperature    120
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14651
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.123
_diffrn_reflns_theta_min         2.047
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'NONIUS Kappa CCD'
_diffrn_measurement_method       O-Scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5810
_reflns_number_total             8189
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_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)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         8189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.024
_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)+(0.0451P)²+0.2378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0994
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K 0.500000 0.000000 1.000000 0.02571(11) Uani 1 2 d S T P . .
K2 K 0.500000 0.500000 0.500000 0.02874(12) Uani 1 2 d S T P . .
Si1 Si 0.85191(5) 0.22087(4) 0.69661(3) 0.02305(10) Uani 1 1 d . . . . .
F1 F 1.00330(10) 0.09397(9) 0.71383(6) 0.0306(2) Uani 1 1 d . . . . .
F2 F 0.97626(12) 0.51757(10) 0.81638(7) 0.0379(2) Uani 1 1 d . . . . .
F3 F 0.82809(12) 0.54208(10) 0.98612(7) 0.0376(2) Uani 1 1 d . . . . .
F4 F 0.62195(11) 0.40987(10) 1.06347(6) 0.0335(2) Uani 1 1 d . . . . .
F5 F 0.55920(11) 0.25037(10) 0.97349(6) 0.0301(2) Uani 1 1 d . . . . .
F6 F 0.63822(12) -0.00253(10) 0.56775(6) 0.0344(2) Uani 1 1 d . . . . .
F7 F 0.69673(12) 0.04297(10) 0.38663(6) 0.0348(2) Uani 1 1 d . . . . .
F8 F 0.86468(12) 0.20740(10) 0.30050(6) 0.0352(2) Uani 1 1 d . . . . .
F9 F 0.96770(11) 0.33625(10) 0.39385(6) 0.0354(2) Uani 1 1 d . . . . .
O1 O 0.72704(12) 0.21952(10) 0.79648(7) 0.0236(2) Uani 1 1 d . . . . .
O2 O 0.90830(12) 0.34281(11) 0.72504(7) 0.0263(2) Uani 1 1 d . . . . .
O3 O 0.89073(12) 0.29297(11) 0.58701(7) 0.0257(2) Uani 1 1 d . . . . .
O4 O 0.74308(13) 0.14268(11) 0.66307(7) 0.0262(2) Uani 1 1 d . . . . .
O5 O 0.73182(12) -0.15358(11) 0.88683(7) 0.0245(2) Uani 1 1 d . . . . .
O6 O 0.81400(12) -0.05980(11) 1.02009(7) 0.0245(2) Uani 1 1 d . . . . .
O7 O 0.57475(12) 0.03578(11) 1.15599(7) 0.0257(2) Uani 1 1 d . . . . .
O8 O 0.66692(12) 0.62657(11) 0.36180(7) 0.0273(2) Uani 1 1 d . . . . .
O9 O 0.63868(12) 0.66670(11) 0.53757(7) 0.0264(2) Uani 1 1 d . . . . .
O10 O 0.53156(13) 0.48685(11) 0.67980(7) 0.0261(2) Uani 1 1 d . . . . .
C1 C 0.74288(17) 0.29600(15) 0.84951(10) 0.0228(3) Uani 1 1 d . . . . .
C2 C 0.84743(17) 0.36584(15) 0.80866(10) 0.0241(3) Uani 1 1 d . . . . .
C3 C 0.87496(18) 0.44996(16) 0.85387(11) 0.0268(3) Uani 1 1 d . . . . .
C4 C 0.79802(19) 0.46428(16) 0.93959(11) 0.0277(3) Uani 1 1 d . . . . .
C5 C 0.69497(18) 0.39629(16) 0.97945(11) 0.0259(3) Uani 1 1 d . . . . .
C6 C 0.66530(17) 0.31221(15) 0.93379(11) 0.0244(3) Uani 1 1 d . . . . .
C7 C 0.85109(17) 0.23626(16) 0.52983(10) 0.0240(3) Uani 1 1 d . . . . .
C8 C 0.76681(17) 0.14968(15) 0.57396(10) 0.0235(3) Uani 1 1 d . . . . .
C9 C 0.71763(18) 0.08294(16) 0.52606(11) 0.0261(3) Uani 1 1 d . . . . .
C10 C 0.74985(19) 0.10387(16) 0.43398(11) 0.0273(3) Uani 1 1 d . . . . .
C11 C 0.83325(18) 0.18846(17) 0.39045(10) 0.0276(3) Uani 1 1 d . . . . .
C12 C 0.88492(18) 0.25561(16) 0.43830(11) 0.0270(3) Uani 1 1 d . . . . .
C13 C 0.69774(19) -0.13137(17) 0.79839(10) 0.0281(3) Uani 1 1 d . . . . .
H13A H 0.776833 -0.199003 0.764330 0.034 Uiso 1 1 calc R . . . .
H13B H 0.699812 -0.041023 0.767602 0.034 Uiso 1 1 calc R . . . .
C14 C 0.88627(18) -0.15470(17) 0.88617(11) 0.0279(3) Uani 1 1 d . . . . .
H14A H 0.899565 -0.068940 0.852741 0.034 Uiso 1 1 calc R . . . .
H14B H 0.962383 -0.228932 0.856440 0.034 Uiso 1 1 calc R . . . .
C15 C 0.91346(17) -0.17316(16) 0.98017(11) 0.0269(3) Uani 1 1 d . . . . .
H15A H 0.892561 -0.255596 1.014549 0.032 Uiso 1 1 calc R . . . .
H15B H 1.023254 -0.183591 0.981049 0.032 Uiso 1 1 calc R . . . .
C16 C 0.84235(18) -0.07181(17) 1.10854(11) 0.0279(3) Uani 1 1 d . . . . .
H16A H 0.948883 -0.071041 1.107256 0.034 Uiso 1 1 calc R . . . .
H16B H 0.833212 -0.157869 1.143991 0.034 Uiso 1 1 calc R . . . .
C17 C 0.72618(18) 0.04339(17) 1.15041(11) 0.0283(3) Uani 1 1 d . . . . .
H17A H 0.748187 0.039076 1.210793 0.034 Uiso 1 1 calc R . . . .
H17B H 0.732924 0.129570 1.113956 0.034 Uiso 1 1 calc R . . . .
C18 C 0.45980(19) 0.14214(17) 1.19722(11) 0.0279(3) Uani 1 1 d . . . . .
H18A H 0.464121 0.229920 1.162372 0.033 Uiso 1 1 calc R . . . .
H18B H 0.480332 0.136516 1.258148 0.033 Uiso 1 1 calc R . . . .
C19 C 0.62668(19) 0.65601(17) 0.27436(10) 0.0270(3) Uani 1 1 d . . . . .
H19A H 0.712739 0.675061 0.229860 0.032 Uiso 1 1 calc R . . . .
H19B H 0.532852 0.736248 0.269493 0.032 Uiso 1 1 calc R . . . .
C20 C 0.70456(19) 0.73386(17) 0.38141(11) 0.0285(3) Uani 1 1 d . . . . .
H20A H 0.611536 0.815063 0.382979 0.034 Uiso 1 1 calc R . . . .
H20B H 0.786275 0.755825 0.334579 0.034 Uiso 1 1 calc R . . . .
C21 C 0.76086(19) 0.69101(17) 0.46982(11) 0.0296(4) Uani 1 1 d . . . . .
H21A H 0.851817 0.608127 0.468694 0.035 Uiso 1 1 calc R . . . .
H21B H 0.793337 0.762127 0.482915 0.035 Uiso 1 1 calc R . . . .
C22 C 0.68771(19) 0.63051(16) 0.62337(11) 0.0274(3) Uani 1 1 d . . . . .
H22A H 0.715485 0.704357 0.636321 0.033 Uiso 1 1 calc R . . . .
H22B H 0.780659 0.549142 0.624347 0.033 Uiso 1 1 calc R . . . .
C23 C 0.55866(19) 0.60386(16) 0.69244(11) 0.0265(3) Uani 1 1 d . . . . .
H23A H 0.586554 0.589865 0.752709 0.032 Uiso 1 1 calc R . . . .
H23B H 0.462928 0.682238 0.687583 0.032 Uiso 1 1 calc R . . . .
C24 C 0.40387(19) 0.46277(17) 0.74307(11) 0.0285(3) Uani 1 1 d . . . . .
H24A H 0.310078 0.542952 0.737778 0.034 Uiso 1 1 calc R . . . .
H24B H 0.428752 0.445428 0.804378 0.034 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
K1 F5 2.8671(11) . ?
K1 F5 2.8670(11) 2_657 ?
K1 O5 2.7655(16) 2_657 ?
K1 O5 2.7654(16) . ?
K1 O6 2.8302(12) 2_657 ?
K1 O6 2.8302(12) . ?
K1 O7 2.7987(12) 2_657 ?
K1 O7 2.7987(12) . ?
K2 O8 2.7695(14) . ?
K2 O8 2.7695(14) 2_666 ?
K2 O9 2.7684(12) . ?
K2 O9 2.7684(12) 2_666 ?
K2 O10 2.8388(12) . ?
K2 O10 2.8388(12) 2_666 ?
K2 C7 3.528(2) . ?
K2 C7 3.528(2) 2_666 ?
Si1 F1 1.5997(12) . ?
Si1 O1 1.7313(13) . ?
Si1 O2 1.7445(12) . ?
Si1 O3 1.7280(12) . ?
Si1 O4 1.7410(12) . ?
F2 C3 1.3504(18) . ?
F3 C4 1.3516(18) . ?
F4 C5 1.3518(19) . ?
F5 C6 1.3507(18) . ?
F6 C9 1.3521(18) . ?
F7 C10 1.3475(18) . ?
F8 C11 1.3507(18) . ?
F9 C12 1.3445(18) . ?
O1 C1 1.3494(18) . ?
O2 C2 1.3432(19) . ?
O3 C7 1.3565(18) . ?
O4 C8 1.3449(18) . ?
O5 C13 1.4255(19) . ?
O5 C14 1.4304(18) . ?
O6 C15 1.424(2) . ?
O6 C16 1.4236(18) . ?
O7 C17 1.4233(19) . ?
O7 C18 1.427(2) . ?
O8 C19 1.4239(19) . ?
O8 C20 1.4291(18) . ?
O9 C21 1.4319(19) . ?
O9 C22 1.4280(19) . ?
O10 C23 1.4319(18) . ?
O10 C24 1.4337(19) . ?
C1 C2 1.400(2) . ?
C1 C6 1.371(2) . ?
C2 C3 1.381(2) . ?
C3 C4 1.386(2) . ?
C4 C5 1.373(2) . ?
C5 C6 1.396(2) . ?
C7 C8 1.401(2) . ?
C7 C12 1.375(2) . ?
C8 C9 1.377(2) . ?
C9 C10 1.383(2) . ?
C10 C11 1.377(2) . ?
C11 C12 1.395(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C18 1.497(2) 2_657 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.493(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.499(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C24 1.496(2) 2_666 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.492(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.496(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
F5 K1 F5 180.0 2_657 . ?
O5 K1 F5 105.49(4) . . ?
O5 K1 F5 105.49(4) 2_657 2_657 ?
O5 K1 F5 74.51(4) . 2_657 ?
O5 K1 F5 74.51(4) 2_657 . ?
O5 K1 O5 180.0 . 2_657 ?
O5 K1 O6 119.08(4) 2_657 . ?
O5 K1 O6 60.92(4) 2_657 2_657 ?
O5 K1 O6 60.92(4) . . ?
O5 K1 O6 119.08(4) . 2_657 ?
O5 K1 O7 61.33(4) 2_657 . ?
O5 K1 O7 61.33(4) . 2_657 ?
O5 K1 O7 118.67(4) 2_657 2_657 ?
O5 K1 O7 118.67(4) . . ?
O6 K1 F5 72.55(4) 2_657 2_657 ?
O6 K1 F5 72.55(4) . . ?
O6 K1 F5 107.45(4) . 2_657 ?
O6 K1 F5 107.45(4) 2_657 . ?
O6 K1 O6 180.00(5) . 2_657 ?
O7 K1 F5 110.49(4) 2_657 . ?
O7 K1 F5 69.51(4) . . ?
O7 K1 F5 69.51(4) 2_657 2_657 ?
O7 K1 F5 110.49(4) . 2_657 ?
O7 K1 O6 120.38(4) . 2_657 ?
O7 K1 O6 120.38(4) 2_657 . ?
O7 K1 O6 59.62(4) . . ?
O7 K1 O6 59.62(4) 2_657 2_657 ?
O7 K1 O7 180.00(4) . 2_657 ?
O8 K2 O8 180.0 . 2_666 ?
O8 K2 O10 59.63(3) 2_666 . ?
O8 K2 O10 120.37(4) 2_666 2_666 ?
O8 K2 O10 120.37(3) . . ?
O8 K2 O10 59.63(3) . 2_666 ?
O8 K2 C7 92.21(5) 2_666 . ?
O8 K2 C7 87.79(5) 2_666 2_666 ?
O8 K2 C7 87.79(5) . . ?
O8 K2 C7 92.21(5) . 2_666 ?
O9 K2 O8 119.16(4) 2_666 . ?
O9 K2 O8 119.16(4) . 2_666 ?
O9 K2 O8 60.84(4) . . ?
O9 K2 O8 60.84(4) 2_666 2_666 ?
O9 K2 O9 180.0 2_666 . ?
O9 K2 O10 61.27(4) 2_666 2_666 ?
O9 K2 O10 61.27(4) . . ?
O9 K2 O10 118.73(4) 2_666 . ?
O9 K2 O10 118.73(4) . 2_666 ?
O9 K2 C7 87.06(4) 2_666 2_666 ?
O9 K2 C7 92.94(4) 2_666 . ?
O9 K2 C7 87.06(4) . . ?
O9 K2 C7 92.94(4) . 2_666 ?
O10 K2 O10 180.00(4) . 2_666 ?
O10 K2 C7 103.74(5) 2_666 . ?
O10 K2 C7 103.74(5) . 2_666 ?
O10 K2 C7 76.26(5) 2_666 2_666 ?
O10 K2 C7 76.26(5) . . ?
C7 K2 C7 180.0 . 2_666 ?
F1 Si1 O1 105.10(6) . . ?
F1 Si1 O2 98.96(6) . . ?
F1 Si1 O3 105.12(7) . . ?
F1 Si1 O4 99.23(6) . . ?
O1 Si1 O2 89.42(6) . . ?
O1 Si1 O4 85.50(5) . . ?
O3 Si1 O1 149.78(6) . . ?
O3 Si1 O2 86.32(6) . . ?
O3 Si1 O4 89.31(6) . . ?
O4 Si1 O2 161.81(6) . . ?
C6 F5 K1 142.71(9) . . ?
C1 O1 Si1 112.24(9) . . ?
C2 O2 Si1 112.12(9) . . ?
C7 O3 Si1 111.77(9) . . ?
C8 O4 Si1 111.70(9) . . ?
C13 O5 K1 114.10(9) . . ?
C13 O5 C14 111.16(12) . . ?
C14 O5 K1 116.31(9) . . ?
C15 O6 K1 111.89(8) . . ?
C16 O6 K1 115.76(9) . . ?
C16 O6 C15 111.06(12) . . ?
C17 O7 K1 116.25(9) . . ?
C17 O7 C18 110.96(12) . . ?
C18 O7 K1 113.73(9) . . ?
C19 O8 K2 119.20(8) . . ?
C19 O8 C20 111.49(12) . . ?
C20 O8 K2 116.29(9) . . ?
C21 O9 K2 114.29(9) . . ?
C22 O9 K2 115.18(9) . . ?
C22 O9 C21 110.45(12) . . ?
C23 O10 K2 111.70(9) . . ?
C23 O10 C24 110.52(12) . . ?
C24 O10 K2 113.68(9) . . ?
O1 C1 C2 112.92(14) . . ?
O1 C1 C6 126.61(14) . . ?
C6 C1 C2 120.44(14) . . ?
O2 C2 C1 112.77(13) . . ?
O2 C2 C3 127.22(14) . . ?
C3 C2 C1 119.99(15) . . ?
F2 C3 C2 121.22(15) . . ?
F2 C3 C4 119.49(14) . . ?
C2 C3 C4 119.29(14) . . ?
F3 C4 C3 120.07(14) . . ?
F3 C4 C5 119.19(15) . . ?
C5 C4 C3 120.70(14) . . ?
F4 C5 C4 120.16(14) . . ?
F4 C5 C6 119.51(14) . . ?
C4 C5 C6 120.33(15) . . ?
F5 C6 C1 121.77(14) . . ?
F5 C6 C5 119.00(14) . . ?
C1 C6 C5 119.23(14) . . ?
O3 C7 K2 94.39(9) . . ?
O3 C7 C8 112.50(13) . . ?
O3 C7 C12 127.27(14) . . ?
C8 C7 K2 89.87(10) . . ?
C12 C7 K2 86.07(10) . . ?
C12 C7 C8 120.23(14) . . ?
O4 C8 C7 112.68(13) . . ?
O4 C8 C9 127.05(13) . . ?
C9 C8 C7 120.27(14) . . ?
F6 C9 C8 120.98(14) . . ?
F6 C9 C10 119.57(14) . . ?
C8 C9 C10 119.46(14) . . ?
F7 C10 C9 119.70(14) . . ?
F7 C10 C11 119.91(14) . . ?
C11 C10 C9 120.38(14) . . ?
F8 C11 C10 119.77(14) . . ?
F8 C11 C12 119.57(14) . . ?
C10 C11 C12 120.66(14) . . ?
F9 C12 C7 121.82(14) . . ?
F9 C12 C11 119.18(14) . . ?
C7 C12 C11 118.99(14) . . ?
O5 C13 H13A 109.9 . . ?
O5 C13 H13B 109.9 . . ?
O5 C13 C18 108.96(13) . 2_657 ?
H13A C13 H13B 108.3 . . ?
C18 C13 H13A 109.9 2_657 . ?
C18 C13 H13B 109.9 2_657 . ?
O5 C14 H14A 109.9 . . ?
O5 C14 H14B 109.9 . . ?
O5 C14 C15 108.83(13) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
O6 C15 C14 109.81(13) . . ?
O6 C15 H15A 109.7 . . ?
O6 C15 H15B 109.7 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
O6 C16 H16A 109.9 . . ?
O6 C16 H16B 109.9 . . ?
O6 C16 C17 109.08(13) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
O7 C17 C16 108.79(13) . . ?
O7 C17 H17A 109.9 . . ?
O7 C17 H17B 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O7 C18 C13 109.50(13) . 2_657 ?
O7 C18 H18A 109.8 . . ?
O7 C18 H18B 109.8 . . ?
C13 C18 H18A 109.8 2_657 . ?
C13 C18 H18B 109.8 2_657 . ?
H18A C18 H18B 108.2 . . ?
O8 C19 H19A 110.0 . . ?
O8 C19 H19B 110.0 . . ?
O8 C19 C24 108.54(13) . 2_666 ?
H19A C19 H19B 108.4 . . ?
C24 C19 H19A 110.0 2_666 . ?
C24 C19 H19B 110.0 2_666 . ?
O8 C20 H20A 110.0 . . ?
O8 C20 H20B 110.0 . . ?
O8 C20 C21 108.69(13) . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 H20A 110.0 . . ?
C21 C20 H20B 110.0 . . ?
O9 C21 C20 109.34(12) . . ?
O9 C21 H21A 109.8 . . ?
O9 C21 H21B 109.8 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
O9 C22 H22A 109.8 . . ?
O9 C22 H22B 109.8 . . ?
O9 C22 C23 109.19(12) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
O10 C23 C22 109.64(13) . . ?
O10 C23 H23A 109.7 . . ?
O10 C23 H23B 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O10 C24 C19 109.40(13) . 2_666 ?
O10 C24 H24A 109.8 . . ?
O10 C24 H24B 109.8 . . ?
C19 C24 H24A 109.8 2_666 . ?
C19 C24 H24B 109.8 2_666 . ?
H24A C24 H24B 108.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ms24d
_database_code_depnum_ccdc_archive 'CCDC 1905750'
loop_
_audit_author_name
_audit_author_address
'Lutz Greb'
;Universitaet Heidelberg
Germany
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H38 O6 P2 Si'
_chemical_formula_sum            'C24 H40 O6 P2 Si'
_chemical_formula_weight         514.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8500(16)
_cell_length_b                   8.4840(17)
_cell_length_c                   10.295(2)
_cell_angle_alpha                83.80(3)
_cell_angle_beta                 73.07(3)
_cell_angle_gamma                83.17(3)
_cell_volume                     649.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    368
_cell_measurement_temperature    120
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.0
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6011
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.995
_diffrn_reflns_theta_min         2.074
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       O-Scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2414
_reflns_number_total             3414
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_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)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.078
_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)+(0.0657P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1239
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.3741(2) 0.7375(2) 0.6442(2) 0.0204(4) Uani 1 1 d . . . . .
C2 C 0.2961(2) 0.6047(2) 0.72307(19) 0.0205(4) Uani 1 1 d . . . . .
C3 C 0.1742(3) 0.6215(3) 0.8482(2) 0.0287(5) Uani 1 1 d . . . . .
C4 C 0.1268(3) 0.7736(3) 0.8957(2) 0.0355(6) Uani 1 1 d . . . . .
C5 C 0.2015(3) 0.9045(3) 0.8183(2) 0.0355(6) Uani 1 1 d . . . . .
C6 C 0.3269(3) 0.8884(3) 0.6906(2) 0.0275(5) Uani 1 1 d . . . . .
C7 C 0.6892(4) 0.0564(3) 0.8327(3) 0.0315(5) Uani 1 1 d . . . . .
C8 C 0.6443(3) 0.1656(2) 0.7163(2) 0.0222(4) Uani 1 1 d . . . . .
C9 C 0.9774(3) 0.3182(2) 0.6519(2) 0.0213(4) Uani 1 1 d . . . . .
C10 C 1.0630(3) 0.2117(3) 0.5342(2) 0.0284(5) Uani 1 1 d . . . . .
C11 C 0.6527(3) 0.4531(2) 0.8397(2) 0.0201(4) Uani 1 1 d . . . . .
C12 C 0.7083(3) 0.6223(2) 0.8263(2) 0.0256(4) Uani 1 1 d . . . . .
H12A H 0.658502 0.669704 0.913671 0.038 Uiso 1 1 calc GR . . . .
H12B H 0.662970 0.686708 0.756406 0.038 Uiso 1 1 calc GR . . . .
H12C H 0.839059 0.618836 0.800075 0.038 Uiso 1 1 calc GR . . . .
H3 H 0.125(3) 0.539(2) 0.900(2) 0.025(6) Uiso 1 1 d . . . . .
H4 H 0.046(3) 0.786(3) 0.981(3) 0.038(7) Uiso 1 1 d . . . . .
H5 H 0.175(4) 1.007(3) 0.843(3) 0.059(9) Uiso 1 1 d . . . . .
H6 H 0.377(3) 0.972(2) 0.637(2) 0.021(6) Uiso 1 1 d . . . . .
H7A H 0.811(4) 0.020(3) 0.813(3) 0.044(7) Uiso 1 1 d . . . . .
H7B H 0.657(4) 0.106(3) 0.912(3) 0.050(8) Uiso 1 1 d . . . . .
H7C H 0.619(3) -0.038(3) 0.848(3) 0.043(7) Uiso 1 1 d . . . . .
H8A H 0.521(3) 0.187(2) 0.730(2) 0.021(5) Uiso 1 1 d . . . . .
H8B H 0.687(3) 0.115(2) 0.630(2) 0.024(6) Uiso 1 1 d . . . . .
H9A H 0.993(3) 0.277(2) 0.741(2) 0.018(5) Uiso 1 1 d . . . . .
H9B H 1.022(3) 0.418(2) 0.633(2) 0.024(6) Uiso 1 1 d . . . . .
H10A H 1.192(3) 0.211(2) 0.511(2) 0.032(6) Uiso 1 1 d . . . . .
H10B H 1.017(3) 0.254(3) 0.452(2) 0.036(6) Uiso 1 1 d . . . . .
H10C H 1.033(3) 0.101(3) 0.564(2) 0.034(6) Uiso 1 1 d . . . . .
H11A H 0.691(3) 0.389(2) 0.911(2) 0.023(5) Uiso 1 1 d . . . . .
H11B H 0.530(3) 0.456(3) 0.865(2) 0.031(6) Uiso 1 1 d . . . . .
O1 O 0.49459(17) 0.70179(14) 0.52566(13) 0.0184(3) Uani 1 1 d . . . . .
O2 O 0.35663(17) 0.46543(15) 0.66465(13) 0.0183(3) Uani 1 1 d . . . . .
O3 O 0.70105(16) 0.45390(14) 0.56352(13) 0.0173(3) Uani 1 1 d . . . . .
P1 P 0.73899(6) 0.35309(5) 0.68574(5) 0.01707(15) Uani 1 1 d . . . . .
Si1 Si 0.500000 0.500000 0.500000 0.01589(18) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.408(3) . ?
C1 C6 1.386(3) . ?
C1 O1 1.348(2) . ?
C2 C3 1.373(3) . ?
C2 O2 1.355(2) . ?
C3 C4 1.400(3) . ?
C3 H3 0.88(2) . ?
C4 C5 1.380(4) . ?
C4 H4 0.93(2) . ?
C5 C6 1.403(3) . ?
C5 H5 0.91(3) . ?
C6 H6 0.90(2) . ?
C7 C8 1.532(3) . ?
C7 H7A 0.94(3) . ?
C7 H7B 0.91(3) . ?
C7 H7C 1.00(3) . ?
C8 H8A 0.94(2) . ?
C8 H8B 0.98(2) . ?
C8 P1 1.794(2) . ?
C9 C10 1.534(3) . ?
C9 H9A 0.980(19) . ?
C9 H9B 0.93(2) . ?
C9 P1 1.795(2) . ?
C10 H10A 0.97(2) . ?
C10 H10B 1.03(2) . ?
C10 H10C 0.99(2) . ?
C11 C12 1.530(3) . ?
C11 H11A 0.97(2) . ?
C11 H11B 0.92(2) . ?
C11 P1 1.794(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O1 Si1 1.7539(13) . ?
O2 Si1 1.7568(14) . ?
O3 P1 1.5260(13) . ?
O3 Si1 1.8629(13) . ?

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
C6 C1 C2 120.5(2) . . ?
O1 C1 C2 113.94(17) . . ?
O1 C1 C6 125.5(2) . . ?
C3 C2 C1 120.8(2) . . ?
O2 C2 C1 113.61(17) . . ?
O2 C2 C3 125.59(19) . . ?
C2 C3 C4 118.9(2) . . ?
C2 C3 H3 122.0(15) . . ?
C4 C3 H3 119.1(14) . . ?
C3 C4 H4 119.6(14) . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.8(14) . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 124.7(19) . . ?
C6 C5 H5 114.4(19) . . ?
C1 C6 C5 118.3(2) . . ?
C1 C6 H6 118.8(14) . . ?
C5 C6 H6 122.9(14) . . ?
C8 C7 H7A 112.6(15) . . ?
C8 C7 H7B 111.4(15) . . ?
C8 C7 H7C 108.0(14) . . ?
H7A C7 H7B 109(2) . . ?
H7A C7 H7C 108(2) . . ?
H7B C7 H7C 107(2) . . ?
C7 C8 H8A 112.3(12) . . ?
C7 C8 H8B 111.3(11) . . ?
C7 C8 P1 114.48(16) . . ?
H8A C8 H8B 104.7(18) . . ?
P1 C8 H8A 107.4(12) . . ?
P1 C8 H8B 106.1(12) . . ?
C10 C9 H9A 116.0(11) . . ?
C10 C9 H9B 111.1(13) . . ?
C10 C9 P1 112.77(15) . . ?
H9A C9 H9B 106.1(17) . . ?
P1 C9 H9A 103.3(12) . . ?
P1 C9 H9B 106.9(12) . . ?
C9 C10 H10A 109.1(13) . . ?
C9 C10 H10B 109.5(13) . . ?
C9 C10 H10C 109.3(13) . . ?
H10A C10 H10B 110.7(18) . . ?
H10A C10 H10C 107.7(18) . . ?
H10B C10 H10C 110.5(19) . . ?
C12 C11 H11A 111.0(12) . . ?
C12 C11 H11B 109.5(14) . . ?
C12 C11 P1 113.45(15) . . ?
H11A C11 H11B 105.8(18) . . ?
P1 C11 H11A 108.3(12) . . ?
P1 C11 H11B 108.5(14) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 O1 Si1 110.66(12) . . ?
C2 O2 Si1 110.45(12) . . ?
P1 O3 Si1 133.99(8) . . ?
C8 P1 C9 109.24(10) . . ?
C11 P1 C8 107.03(10) . . ?
C11 P1 C9 108.24(10) . . ?
O3 P1 C8 112.87(9) . . ?
O3 P1 C9 107.39(9) . . ?
O3 P1 C11 111.98(8) . . ?
O1 Si1 O1 180.0 . 2_666 ?
O1 Si1 O2 90.69(7) 2_666 2_666 ?
O1 Si1 O2 89.31(7) 2_666 . ?
O1 Si1 O2 90.69(7) . . ?
O1 Si1 O2 89.31(7) . 2_666 ?
O1 Si1 O3 89.70(6) 2_666 . ?
O1 Si1 O3 90.30(6) 2_666 2_666 ?
O1 Si1 O3 89.70(6) . 2_666 ?
O1 Si1 O3 90.30(6) . . ?
O2 Si1 O2 180.0 . 2_666 ?
O2 Si1 O3 91.46(6) . . ?
O2 Si1 O3 91.46(6) 2_666 2_666 ?
O2 Si1 O3 88.54(6) 2_666 . ?
O2 Si1 O3 88.54(6) . 2_666 ?
O3 Si1 O3 180.0 . 2_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ms125a
_database_code_depnum_ccdc_archive 'CCDC 1905756'
loop_
_audit_author_name
_audit_author_address
'Lutz Greb'
;Universitaet Heidelberg
Germany
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 Br8 O6 Si'
_chemical_formula_sum            'C20 H20 Br8 O6 Si'
_chemical_formula_weight         1023.73
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6390(17)
_cell_length_b                   9.5980(19)
_cell_length_c                   17.384(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.00(3)
_cell_angle_gamma                90
_cell_volume                     1439.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    751
_cell_measurement_temperature    120
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.0
_shelx_estimated_absorpt_T_max   0.094
_shelx_estimated_absorpt_T_min   0.081
_exptl_absorpt_coefficient_mu    11.219
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.689058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11000
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.346
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'NONIUS Kappa CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2309
_reflns_number_total             3415
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      0.993
_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)+(0.0204P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.51673(7) 0.53869(5) 0.77685(3) 0.02313(15) Uani 1 1 d . . . . .
Br2 Br 0.76372(6) 0.30027(5) 0.85099(3) 0.02076(14) Uani 1 1 d . . . . .
Br3 Br 0.94337(6) 0.08926(5) 0.73223(3) 0.01955(14) Uani 1 1 d . . . . .
Br4 Br 0.86774(6) 0.12289(5) 0.54148(3) 0.01852(14) Uani 1 1 d . . . . .
Si1 Si 0.500000 0.500000 0.500000 0.0143(4) Uani 1 2 d S T P . .
O1 O 0.6328(4) 0.3633(3) 0.50964(16) 0.0132(8) Uani 1 1 d . . . . .
O2 O 0.5008(4) 0.5213(3) 0.59859(16) 0.0158(8) Uani 1 1 d . . . . .
O3 O 0.3311(4) 0.3699(3) 0.50482(18) 0.0174(8) Uani 1 1 d . . . . .
C1 C 0.6723(6) 0.3406(4) 0.5851(3) 0.0127(11) Uani 1 1 d . . . . .
C2 C 0.5975(6) 0.4297(4) 0.6350(2) 0.0128(11) Uani 1 1 d . . . . .
C3 C 0.6262(6) 0.4186(5) 0.7137(2) 0.0132(11) Uani 1 1 d . . . . .
C4 C 0.7319(6) 0.3168(4) 0.7432(2) 0.0141(11) Uani 1 1 d . . . . .
C5 C 0.8043(6) 0.2293(5) 0.6937(2) 0.0130(11) Uani 1 1 d . . . . .
C6 C 0.7755(6) 0.2414(4) 0.6130(2) 0.0127(11) Uani 1 1 d . . . . .
C7 C 0.2007(6) 0.3937(5) 0.5524(3) 0.0244(13) Uani 1 1 d . . . . .
H7A H 0.103665 0.367977 0.523015 0.029 Uiso 1 1 calc R . . . .
H7B H 0.195088 0.494066 0.565076 0.029 Uiso 1 1 calc R . . . .
C8 C 0.2135(7) 0.3110(5) 0.6256(3) 0.0270(13) Uani 1 1 d . . . . .
H8A H 0.210924 0.211318 0.613369 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.126603 0.334098 0.657307 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.311365 0.333500 0.653922 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.3268(7) 0.2397(5) 0.4603(3) 0.0221(13) Uani 1 1 d . . . . .
H9A H 0.292687 0.162765 0.493325 0.027 Uiso 1 1 calc R . . . .
H9B H 0.432472 0.217663 0.444528 0.027 Uiso 1 1 calc R . . . .
C10 C 0.2179(7) 0.2495(5) 0.3891(3) 0.0301(15) Uani 1 1 d . . . . .
H10A H 0.255001 0.321664 0.354684 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.113624 0.273567 0.404361 0.045 Uiso 1 1 calc GR . . . .
H10C H 0.214834 0.159645 0.362321 0.045 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 C3 1.881(5) . ?
Br2 C4 1.887(4) . ?
Br3 C5 1.902(4) . ?
Br4 C6 1.892(5) . ?
Si1 O1 1.745(3) . ?
Si1 O1 1.745(3) 3_666 ?
Si1 O2 1.726(3) 3_666 ?
Si1 O2 1.726(3) . ?
Si1 O3 1.925(3) 3_666 ?
Si1 O3 1.925(3) . ?
O1 C1 1.355(5) . ?
O2 C2 1.348(5) . ?
O3 C7 1.450(6) . ?
O3 C9 1.470(5) . ?
C1 C2 1.401(6) . ?
C1 C6 1.376(6) . ?
C2 C3 1.381(6) . ?
C3 C4 1.415(6) . ?
C4 C5 1.376(7) . ?
C5 C6 1.415(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.499(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.517(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
O1 Si1 O1 180.0 3_666 . ?
O1 Si1 O3 89.76(14) . 3_666 ?
O1 Si1 O3 90.24(14) . . ?
O1 Si1 O3 90.24(14) 3_666 3_666 ?
O1 Si1 O3 89.76(14) 3_666 . ?
O2 Si1 O1 91.46(13) 3_666 3_666 ?
O2 Si1 O1 88.54(13) . 3_666 ?
O2 Si1 O1 91.46(13) . . ?
O2 Si1 O1 88.54(13) 3_666 . ?
O2 Si1 O2 180.0 3_666 . ?
O2 Si1 O3 89.85(14) 3_666 3_666 ?
O2 Si1 O3 90.15(14) 3_666 . ?
O2 Si1 O3 89.85(14) . . ?
O2 Si1 O3 90.15(14) . 3_666 ?
O3 Si1 O3 180.0 3_666 . ?
C1 O1 Si1 110.2(3) . . ?
C2 O2 Si1 111.1(3) . . ?
C7 O3 Si1 122.4(3) . . ?
C7 O3 C9 115.8(4) . . ?
C9 O3 Si1 121.8(3) . . ?
O1 C1 C2 113.6(4) . . ?
O1 C1 C6 125.4(4) . . ?
C6 C1 C2 121.0(4) . . ?
O2 C2 C1 113.7(4) . . ?
O2 C2 C3 126.2(4) . . ?
C3 C2 C1 120.1(4) . . ?
C2 C3 Br1 117.5(3) . . ?
C2 C3 C4 119.4(4) . . ?
C4 C3 Br1 123.1(3) . . ?
C3 C4 Br2 118.4(3) . . ?
C5 C4 Br2 121.5(3) . . ?
C5 C4 C3 120.1(4) . . ?
C4 C5 Br3 120.7(3) . . ?
C4 C5 C6 120.5(4) . . ?
C6 C5 Br3 118.8(4) . . ?
C1 C6 Br4 118.1(3) . . ?
C1 C6 C5 118.9(4) . . ?
C5 C6 Br4 122.9(3) . . ?
O3 C7 H7A 109.2 . . ?
O3 C7 H7B 109.2 . . ?
O3 C7 C8 112.1(4) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 H9A 109.2 . . ?
O3 C9 H9B 109.2 . . ?
O3 C9 C10 112.0(4) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ms46p41
_database_code_depnum_ccdc_archive 'CCDC 1905754'
loop_
_audit_author_name
_audit_author_address
'Lutz Greb'
;Universitaet Heidelberg
Germany
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H8 Cl O4 Si, C36 H30 N P2'
_chemical_formula_sum            'C48 H38 Cl N O4 P2 Si'
_chemical_formula_weight         818.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   10.4250(15)
_cell_length_b                   10.4250(15)
_cell_length_c                   37.648(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4091.6(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1996
_cell_measurement_temperature    120
_cell_measurement_theta_max      40
_cell_measurement_theta_min      1.5
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.700278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1705
_diffrn_reflns_av_unetI/netI     0.1822
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            84460
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.047
_diffrn_reflns_theta_min         2.027
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'NONIUS Kappa CCD'
_diffrn_measurement_method       O-Scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                5753
_reflns_number_total             11798
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_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)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 2041 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.09(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         11798
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1843
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      0.989
_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)+(0.0485P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1262
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl1 Cl 1.30515(12) 0.13585(13) 0.55349(4) 0.0420(4) Uani 1 1 d . . . . .
Si1 Si 1.12512(13) 0.09139(13) 0.57551(4) 0.0316(4) Uani 1 1 d . . . . .
O1 O 1.1385(3) -0.0655(3) 0.58832(10) 0.0369(9) Uani 1 1 d . . . . .
O2 O 1.0428(3) 0.0437(3) 0.53769(10) 0.0369(9) Uani 1 1 d . . . . .
O3 O 1.0390(3) 0.2314(3) 0.57164(9) 0.0322(8) Uani 1 1 d . . . . .
O4 O 1.1530(3) 0.1278(3) 0.61982(10) 0.0391(9) Uani 1 1 d . . . . .
C1 C 1.1077(5) -0.1481(5) 0.56126(15) 0.0368(14) Uani 1 1 d . . . . .
C2 C 1.0544(5) -0.0855(5) 0.53228(16) 0.0345(13) Uani 1 1 d . . . . .
C3 C 1.0162(5) -0.1521(6) 0.50256(17) 0.0449(15) Uani 1 1 d . . . . .
H3 H 0.978567 -0.109406 0.482862 0.054 Uiso 1 1 calc R . . . .
C4 C 1.0349(6) -0.2850(6) 0.50240(19) 0.0508(18) Uani 1 1 d . . . . .
H4 H 1.011473 -0.332848 0.481937 0.061 Uiso 1 1 calc R . . . .
C5 C 1.0865(6) -0.3479(6) 0.5311(2) 0.0540(18) Uani 1 1 d . . . . .
H5 H 1.097023 -0.438344 0.530443 0.065 Uiso 1 1 calc R . . . .
C6 C 1.1233(6) -0.2796(5) 0.56137(19) 0.0488(17) Uani 1 1 d . . . . .
H6 H 1.158218 -0.322363 0.581441 0.059 Uiso 1 1 calc R . . . .
C7 C 1.0513(5) 0.3087(5) 0.60045(15) 0.0305(12) Uani 1 1 d . . . . .
C8 C 1.1174(5) 0.2500(5) 0.62845(15) 0.0313(13) Uani 1 1 d . . . . .
C9 C 1.1371(5) 0.3120(5) 0.66012(16) 0.0368(13) Uani 1 1 d . . . . .
H9 H 1.182705 0.272098 0.678955 0.044 Uiso 1 1 calc R . . . .
C10 C 1.0881(5) 0.4350(5) 0.66367(16) 0.0404(14) Uani 1 1 d . . . . .
H10 H 1.100911 0.480350 0.685274 0.049 Uiso 1 1 calc R . . . .
C11 C 1.0211(5) 0.4927(5) 0.63640(16) 0.0383(14) Uani 1 1 d . . . . .
H11 H 0.987688 0.576706 0.639615 0.046 Uiso 1 1 calc R . . . .
C12 C 1.0018(5) 0.4300(5) 0.60441(16) 0.0390(14) Uani 1 1 d . . . . .
H12 H 0.955615 0.469901 0.585674 0.047 Uiso 1 1 calc R . . . .
P1 P 0.34658(11) 0.58094(12) 0.43620(4) 0.0257(3) Uani 1 1 d . . . . .
P2 P 0.57839(12) 0.58290(13) 0.48203(4) 0.0273(3) Uani 1 1 d . . . . .
N1 N 0.4333(4) 0.5728(4) 0.47079(11) 0.0276(10) Uani 1 1 d . . . . .
C13 C 0.4276(5) 0.5401(5) 0.39555(13) 0.0279(12) Uani 1 1 d . . . . .
C14 C 0.4776(5) 0.6331(5) 0.37341(14) 0.0351(13) Uani 1 1 d . . . . .
H14 H 0.463641 0.721256 0.378430 0.042 Uiso 1 1 calc R . . . .
C15 C 0.5484(5) 0.5974(6) 0.34382(15) 0.0418(15) Uani 1 1 d . . . . .
H15 H 0.583104 0.661340 0.328625 0.050 Uiso 1 1 calc R . . . .
C16 C 0.5688(5) 0.4689(6) 0.33635(16) 0.0423(15) Uani 1 1 d . . . . .
H16 H 0.617498 0.444870 0.316087 0.051 Uiso 1 1 calc R . . . .
C17 C 0.5188(5) 0.3768(5) 0.35816(15) 0.0398(14) Uani 1 1 d . . . . .
H17 H 0.532169 0.288723 0.352842 0.048 Uiso 1 1 calc R . . . .
C18 C 0.4485(5) 0.4110(5) 0.38802(14) 0.0317(13) Uani 1 1 d . . . . .
H18 H 0.414873 0.346570 0.403250 0.038 Uiso 1 1 calc R . . . .
C19 C 0.2207(4) 0.4657(4) 0.44194(14) 0.0247(12) Uani 1 1 d . . . . .
C20 C 0.1425(5) 0.4296(5) 0.41361(15) 0.0320(13) Uani 1 1 d . . . . .
H20 H 0.153334 0.469238 0.391095 0.038 Uiso 1 1 calc R . . . .
C21 C 0.0489(5) 0.3363(5) 0.41798(16) 0.0376(14) Uani 1 1 d . . . . .
H21 H -0.004762 0.312898 0.398639 0.045 Uiso 1 1 calc R . . . .
C22 C 0.0343(5) 0.2775(5) 0.45062(17) 0.0390(15) Uani 1 1 d . . . . .
H22 H -0.028938 0.212680 0.453542 0.047 Uiso 1 1 calc R . . . .
C23 C 0.1105(5) 0.3120(5) 0.47905(16) 0.0357(14) Uani 1 1 d . . . . .
H23 H 0.099429 0.271611 0.501461 0.043 Uiso 1 1 calc R . . . .
C24 C 0.2028(5) 0.4053(5) 0.47472(14) 0.0316(13) Uani 1 1 d . . . . .
H24 H 0.255078 0.429063 0.494322 0.038 Uiso 1 1 calc R . . . .
C25 C 0.2805(4) 0.7386(4) 0.43020(14) 0.0268(12) Uani 1 1 d . . . . .
C26 C 0.2044(5) 0.7659(5) 0.40029(16) 0.0388(14) Uani 1 1 d . . . . .
H26 H 0.187750 0.700740 0.383277 0.047 Uiso 1 1 calc R . . . .
C27 C 0.1539(5) 0.8872(5) 0.39557(18) 0.0471(16) Uani 1 1 d . . . . .
H27 H 0.103798 0.905504 0.375114 0.056 Uiso 1 1 calc R . . . .
C28 C 0.1759(6) 0.9811(5) 0.42028(18) 0.0450(16) Uani 1 1 d . . . . .
H28 H 0.140465 1.064239 0.416957 0.054 Uiso 1 1 calc R . . . .
C29 C 0.2489(6) 0.9557(5) 0.44986(17) 0.0440(16) Uani 1 1 d . . . . .
H29 H 0.263536 1.021142 0.466932 0.053 Uiso 1 1 calc R . . . .
C30 C 0.3010(5) 0.8352(5) 0.45484(14) 0.0339(13) Uani 1 1 d . . . . .
H30 H 0.351324 0.818383 0.475350 0.041 Uiso 1 1 calc R . . . .
C31 C 0.6873(5) 0.6332(5) 0.44772(14) 0.0292(12) Uani 1 1 d . . . . .
C32 C 0.7439(5) 0.5427(5) 0.42553(14) 0.0328(13) Uani 1 1 d . . . . .
H32 H 0.732654 0.453904 0.430272 0.039 Uiso 1 1 calc R . . . .
C33 C 0.8165(5) 0.5811(6) 0.39651(15) 0.0413(15) Uani 1 1 d . . . . .
H33 H 0.852945 0.518636 0.381171 0.050 Uiso 1 1 calc R . . . .
C34 C 0.8357(5) 0.7083(6) 0.38999(17) 0.0450(16) Uani 1 1 d . . . . .
H34 H 0.886622 0.734023 0.370315 0.054 Uiso 1 1 calc R . . . .
C35 C 0.7810(6) 0.8009(5) 0.41198(17) 0.0450(15) Uani 1 1 d . . . . .
H35 H 0.794859 0.889514 0.407457 0.054 Uiso 1 1 calc R . . . .
C36 C 0.7061(5) 0.7627(5) 0.44052(15) 0.0361(13) Uani 1 1 d . . . . .
H36 H 0.667266 0.825587 0.455290 0.043 Uiso 1 1 calc R . . . .
C37 C 0.6354(5) 0.4283(5) 0.49646(13) 0.0285(12) Uani 1 1 d . . . . .
C38 C 0.7611(5) 0.4147(5) 0.50855(15) 0.0343(13) Uani 1 1 d . . . . .
H38 H 0.816723 0.486787 0.509040 0.041 Uiso 1 1 calc R . . . .
C39 C 0.8050(5) 0.2953(6) 0.51990(15) 0.0428(15) Uani 1 1 d . . . . .
H39 H 0.890632 0.285726 0.528136 0.051 Uiso 1 1 calc R . . . .
C40 C 0.7235(6) 0.1911(6) 0.51912(16) 0.0453(16) Uani 1 1 d . . . . .
H40 H 0.753678 0.109384 0.526505 0.054 Uiso 1 1 calc R . . . .
C41 C 0.5995(6) 0.2044(5) 0.50779(15) 0.0405(14) Uani 1 1 d . . . . .
H41 H 0.544024 0.132081 0.507680 0.049 Uiso 1 1 calc R . . . .
C42 C 0.5542(5) 0.3223(5) 0.49651(15) 0.0350(13) Uani 1 1 d . . . . .
H42 H 0.467833 0.330916 0.488799 0.042 Uiso 1 1 calc R . . . .
C43 C 0.5867(5) 0.6954(5) 0.51814(13) 0.0268(12) Uani 1 1 d . . . . .
C44 C 0.4748(5) 0.7316(5) 0.53549(14) 0.0296(12) Uani 1 1 d . . . . .
H44 H 0.396195 0.690838 0.529577 0.036 Uiso 1 1 calc R . . . .
C45 C 0.4763(5) 0.8258(5) 0.56115(14) 0.0341(13) Uani 1 1 d . . . . .
H45 H 0.399130 0.849841 0.572821 0.041 Uiso 1 1 calc R . . . .
C46 C 0.5909(5) 0.8853(5) 0.56985(15) 0.0380(14) Uani 1 1 d . . . . .
H46 H 0.591486 0.952161 0.586998 0.046 Uiso 1 1 calc R . . . .
C47 C 0.7049(5) 0.8484(5) 0.55380(16) 0.0386(14) Uani 1 1 d . . . . .
H47 H 0.783510 0.887655 0.560500 0.046 Uiso 1 1 calc R . . . .
C48 C 0.7033(5) 0.7546(5) 0.52810(14) 0.0331(13) Uani 1 1 d . . . . .
H48 H 0.781077 0.729398 0.516970 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cl1 Si1 2.1035(19) . ?
Si1 O1 1.711(4) . ?
Si1 O2 1.735(4) . ?
Si1 O3 1.720(3) . ?
Si1 O4 1.736(4) . ?
O1 C1 1.372(6) . ?
O2 C2 1.368(6) . ?
O3 C7 1.357(6) . ?
O4 C8 1.366(6) . ?
C1 C2 1.387(8) . ?
C1 C6 1.380(7) . ?
C2 C3 1.376(8) . ?
C3 C4 1.398(8) . ?
C4 C5 1.375(9) . ?
C5 C6 1.396(9) . ?
C7 C8 1.400(7) . ?
C7 C12 1.374(7) . ?
C8 C9 1.371(7) . ?
C9 C10 1.386(7) . ?
C10 C11 1.380(8) . ?
C11 C12 1.385(7) . ?
P1 N1 1.587(4) . ?
P1 C13 1.799(5) . ?
P1 C19 1.792(5) . ?
P1 C25 1.796(5) . ?
P2 N1 1.575(4) . ?
P2 C31 1.798(5) . ?
P2 C37 1.802(5) . ?
P2 C43 1.797(5) . ?
C13 C14 1.381(7) . ?
C13 C18 1.393(7) . ?
C14 C15 1.387(7) . ?
C15 C16 1.385(8) . ?
C16 C17 1.367(8) . ?
C17 C18 1.388(7) . ?
C19 C20 1.395(7) . ?
C19 C24 1.398(7) . ?
C20 C21 1.387(7) . ?
C21 C22 1.382(8) . ?
C22 C23 1.381(8) . ?
C23 C24 1.378(7) . ?
C25 C26 1.406(7) . ?
C25 C30 1.386(7) . ?
C26 C27 1.381(7) . ?
C27 C28 1.370(8) . ?
C28 C29 1.375(8) . ?
C29 C30 1.381(7) . ?
C31 C32 1.391(7) . ?
C31 C36 1.391(7) . ?
C32 C33 1.388(7) . ?
C33 C34 1.363(8) . ?
C34 C35 1.394(8) . ?
C35 C36 1.386(8) . ?
C37 C38 1.394(7) . ?
C37 C42 1.392(7) . ?
C38 C39 1.393(7) . ?
C39 C40 1.380(8) . ?
C40 C41 1.368(8) . ?
C41 C42 1.384(7) . ?
C43 C44 1.389(7) . ?
C43 C48 1.414(7) . ?
C44 C45 1.378(7) . ?
C45 C46 1.386(7) . ?
C46 C47 1.387(7) . ?
C47 C48 1.376(7) . ?

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
O1 Si1 Cl1 104.43(13) . . ?
O1 Si1 O2 89.87(18) . . ?
O1 Si1 O3 151.37(19) . . ?
O1 Si1 O4 85.68(19) . . ?
O2 Si1 Cl1 100.44(15) . . ?
O2 Si1 O4 159.12(19) . . ?
O3 Si1 Cl1 104.21(14) . . ?
O3 Si1 O2 85.16(17) . . ?
O3 Si1 O4 89.02(18) . . ?
O4 Si1 Cl1 100.43(14) . . ?
C1 O1 Si1 111.8(3) . . ?
C2 O2 Si1 111.1(3) . . ?
C7 O3 Si1 112.8(3) . . ?
C8 O4 Si1 112.8(3) . . ?
O1 C1 C2 112.5(5) . . ?
O1 C1 C6 126.4(6) . . ?
C6 C1 C2 121.1(6) . . ?
O2 C2 C1 112.4(5) . . ?
O2 C2 C3 126.3(6) . . ?
C3 C2 C1 121.2(5) . . ?
C2 C3 C4 117.6(6) . . ?
C5 C4 C3 121.6(6) . . ?
C4 C5 C6 120.4(6) . . ?
C1 C6 C5 118.1(6) . . ?
O3 C7 C8 112.9(4) . . ?
O3 C7 C12 126.7(5) . . ?
C12 C7 C8 120.3(5) . . ?
O4 C8 C7 111.2(5) . . ?
O4 C8 C9 127.3(5) . . ?
C9 C8 C7 121.5(5) . . ?
C8 C9 C10 117.7(5) . . ?
C11 C10 C9 121.2(6) . . ?
C10 C11 C12 121.0(5) . . ?
C7 C12 C11 118.3(5) . . ?
N1 P1 C13 114.7(2) . . ?
N1 P1 C19 106.4(2) . . ?
N1 P1 C25 111.7(2) . . ?
C19 P1 C13 106.7(2) . . ?
C19 P1 C25 110.4(2) . . ?
C25 P1 C13 106.8(2) . . ?
N1 P2 C31 115.7(2) . . ?
N1 P2 C37 109.7(2) . . ?
N1 P2 C43 107.1(2) . . ?
C31 P2 C37 105.6(2) . . ?
C43 P2 C31 108.8(2) . . ?
C43 P2 C37 109.9(2) . . ?
P2 N1 P1 139.8(3) . . ?
C14 C13 P1 121.7(4) . . ?
C14 C13 C18 119.7(5) . . ?
C18 C13 P1 118.4(4) . . ?
C13 C14 C15 119.9(5) . . ?
C16 C15 C14 120.3(5) . . ?
C17 C16 C15 119.9(5) . . ?
C16 C17 C18 120.5(5) . . ?
C17 C18 C13 119.7(5) . . ?
C20 C19 P1 121.1(4) . . ?
C20 C19 C24 118.4(5) . . ?
C24 C19 P1 120.4(4) . . ?
C21 C20 C19 120.7(5) . . ?
C22 C21 C20 119.6(5) . . ?
C23 C22 C21 120.7(5) . . ?
C24 C23 C22 119.6(5) . . ?
C23 C24 C19 121.0(5) . . ?
C26 C25 P1 120.1(4) . . ?
C30 C25 P1 121.4(4) . . ?
C30 C25 C26 118.4(5) . . ?
C27 C26 C25 120.2(5) . . ?
C28 C27 C26 120.2(6) . . ?
C27 C28 C29 120.3(5) . . ?
C28 C29 C30 120.2(6) . . ?
C29 C30 C25 120.6(5) . . ?
C32 C31 P2 120.1(4) . . ?
C36 C31 P2 120.8(4) . . ?
C36 C31 C32 118.8(5) . . ?
C33 C32 C31 120.5(5) . . ?
C34 C33 C32 120.2(5) . . ?
C33 C34 C35 120.4(5) . . ?
C36 C35 C34 119.4(5) . . ?
C35 C36 C31 120.6(5) . . ?
C38 C37 P2 120.0(4) . . ?
C42 C37 P2 120.7(4) . . ?
C42 C37 C38 119.4(5) . . ?
C39 C38 C37 120.0(5) . . ?
C40 C39 C38 119.6(5) . . ?
C41 C40 C39 120.6(5) . . ?
C40 C41 C42 120.5(5) . . ?
C41 C42 C37 119.9(5) . . ?
C44 C43 P2 119.5(4) . . ?
C44 C43 C48 118.6(5) . . ?
C48 C43 P2 121.8(4) . . ?
C45 C44 C43 121.0(5) . . ?
C44 C45 C46 119.6(5) . . ?
C45 C46 C47 120.8(5) . . ?
C48 C47 C46 119.5(5) . . ?
C47 C48 C43 120.5(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ms93_p21
_database_code_depnum_ccdc_archive 'CCDC 1905755'
loop_
_audit_author_name
_audit_author_address
'Lutz Greb'
;Universitaet Heidelberg
Germany
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 F8 O5 P Si'
_chemical_formula_sum            'C18 H15 F8 O5 P Si'
_chemical_formula_weight         522.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.898(4)
_cell_length_b                   12.467(3)
_cell_length_c                   14.654(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.49(3)
_cell_angle_gamma                90
_cell_volume                     3999.2(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2070
_cell_measurement_temperature    120
_cell_measurement_theta_max      40
_cell_measurement_theta_min      1.5
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20488
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.880
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       O-Scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5929
_reflns_number_total             10615
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_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)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         10615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1162
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17A(H17A,H17B), C15A(H15A,H15B), C13A(H13A,H13B), C13(H13C,H13D), C17(H17C,
 H17D), C15(H15C,H15D)
2.b Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C14A(H14A,H14B,H14C), C16A(H16A,H16B,H16C), C14(H14D,
 H14E,H14F), C18(H18D,H18E,H18F), C16(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P1A P 0.43206(3) 0.34256(5) 0.30945(4) 0.02064(15) Uani 1 1 d . . . . .
P1 P 0.92269(3) 0.19075(5) 0.28604(4) 0.02533(16) Uani 1 1 d . . . . .
Si1A Si 0.49132(3) 0.14070(5) 0.40595(4) 0.02166(16) Uani 1 1 d . . . . .
Si1 Si 0.95326(3) 0.37709(5) 0.41283(4) 0.02064(15) Uani 1 1 d . . . . .
F4 F 1.14316(6) 0.34510(11) 0.28584(9) 0.0307(3) Uani 1 1 d . . . . .
F1 F 1.07836(6) 0.22311(11) 0.62942(9) 0.0328(4) Uani 1 1 d . . . . .
F5 F 0.84609(6) 0.59907(11) 0.22123(9) 0.0329(4) Uani 1 1 d . . . . .
F8A F 0.60678(6) 0.26781(11) 0.64482(9) 0.0317(3) Uani 1 1 d . . . . .
F2 F 1.19278(6) 0.18139(10) 0.56818(10) 0.0323(3) Uani 1 1 d . . . . .
F3 F 1.22424(6) 0.24129(10) 0.39876(9) 0.0311(3) Uani 1 1 d . . . . .
F8 F 0.78590(6) 0.48631(11) 0.56915(9) 0.0350(4) Uani 1 1 d . . . . .
F5A F 0.68799(6) 0.16191(11) 0.30505(9) 0.0344(4) Uani 1 1 d . . . . .
F6 F 0.73714(6) 0.66168(11) 0.29141(10) 0.0372(4) Uani 1 1 d . . . . .
F7 F 0.70710(6) 0.60307(11) 0.46278(10) 0.0387(4) Uani 1 1 d . . . . .
F4A F 0.38541(7) -0.06582(11) 0.19700(9) 0.0369(4) Uani 1 1 d . . . . .
F1A F 0.30729(6) 0.06634(11) 0.53138(10) 0.0362(4) Uani 1 1 d . . . . .
F3A F 0.26986(6) -0.10974(11) 0.25040(10) 0.0383(4) Uani 1 1 d . . . . .
F2A F 0.23079(6) -0.04169(11) 0.41567(10) 0.0389(4) Uani 1 1 d . . . . .
F7A F 0.72532(7) 0.30114(11) 0.60126(10) 0.0396(4) Uani 1 1 d . . . . .
F6A F 0.76483(6) 0.25287(11) 0.43165(10) 0.0395(4) Uani 1 1 d . . . . .
O5 O 0.92041(7) 0.26296(12) 0.37255(10) 0.0228(4) Uani 1 1 d . . . . .
O1 O 1.02113(7) 0.38362(12) 0.35307(10) 0.0234(4) Uani 1 1 d . . . . .
O3 O 0.89919(7) 0.41750(11) 0.48935(10) 0.0221(4) Uani 1 1 d . . . . .
O4 O 0.92611(7) 0.47056(12) 0.33509(10) 0.0228(4) Uani 1 1 d . . . . .
O1A O 0.46413(7) 0.05325(12) 0.32298(10) 0.0242(4) Uani 1 1 d . . . . .
O4A O 0.56177(7) 0.12590(12) 0.35656(10) 0.0237(4) Uani 1 1 d . . . . .
O2 O 0.99440(7) 0.33278(12) 0.50757(10) 0.0248(4) Uani 1 1 d . . . . .
O3A O 0.52736(7) 0.17260(12) 0.50812(10) 0.0243(4) Uani 1 1 d . . . . .
O5A O 0.47103(7) 0.26373(12) 0.36768(11) 0.0252(4) Uani 1 1 d . . . . .
O2A O 0.42938(7) 0.10924(12) 0.47211(11) 0.0250(4) Uani 1 1 d . . . . .
C7 C 0.85528(10) 0.47749(17) 0.44713(16) 0.0215(5) Uani 1 1 d . . . . .
C7A C 0.58677(11) 0.19661(17) 0.49652(16) 0.0220(5) Uani 1 1 d . . . . .
C2 C 1.05213(11) 0.30472(17) 0.48763(16) 0.0228(5) Uani 1 1 d . . . . .
C8A C 0.60693(11) 0.16933(18) 0.40994(16) 0.0232(5) Uani 1 1 d . . . . .
C8 C 0.87055(10) 0.50740(17) 0.35918(16) 0.0218(5) Uani 1 1 d . . . . .
C6 C 1.12585(10) 0.31438(18) 0.36944(15) 0.0219(5) Uani 1 1 d . . . . .
C5 C 1.16701(11) 0.26091(18) 0.42672(16) 0.0246(5) Uani 1 1 d . . . . .
C9A C 0.66681(11) 0.18829(18) 0.38802(16) 0.0259(6) Uani 1 1 d . . . . .
C1A C 0.40552(11) 0.02362(17) 0.33777(16) 0.0224(5) Uani 1 1 d . . . . .
C0AA C 1.06790(11) 0.33472(17) 0.39955(16) 0.0221(5) Uani 1 1 d . . . . .
C2A C 0.38560(11) 0.05696(17) 0.42303(16) 0.0241(5) Uani 1 1 d . . . . .
C3 C 1.09330(11) 0.25238(18) 0.54385(16) 0.0244(5) Uani 1 1 d . . . . .
C6A C 0.36705(11) -0.03194(18) 0.27968(16) 0.0261(6) Uani 1 1 d . . . . .
C4 C 1.15094(11) 0.22983(18) 0.51264(17) 0.0247(5) Uani 1 1 d . . . . .
C3A C 0.32727(11) 0.03518(19) 0.44933(16) 0.0269(6) Uani 1 1 d . . . . .
C12A C 0.62603(11) 0.24173(18) 0.56067(16) 0.0259(6) Uani 1 1 d . . . . .
C12 C 0.80075(11) 0.51017(18) 0.48227(16) 0.0254(6) Uani 1 1 d . . . . .
C9 C 0.83129(11) 0.56972(18) 0.30666(16) 0.0250(6) Uani 1 1 d . . . . .
C17A C 0.45110(11) 0.47434(17) 0.34863(15) 0.0253(6) Uani 1 1 d . . . . .
H17A H 0.496055 0.482901 0.349055 0.030 Uiso 1 1 calc R . . . .
H17B H 0.433371 0.527486 0.305308 0.030 Uiso 1 1 calc R . . . .
C10A C 0.70624(11) 0.23365(19) 0.45267(18) 0.0285(6) Uani 1 1 d . . . . .
C15A C 0.35293(10) 0.31774(18) 0.32573(16) 0.0254(5) Uani 1 1 d . . . . .
H15A H 0.343066 0.243750 0.305725 0.031 Uiso 1 1 calc R . . . .
H15B H 0.344392 0.323139 0.391577 0.031 Uiso 1 1 calc R . . . .
C4A C 0.28809(11) -0.01995(19) 0.38999(17) 0.0283(6) Uani 1 1 d . . . . .
C11 C 0.76111(11) 0.57134(18) 0.42896(17) 0.0278(6) Uani 1 1 d . . . . .
C5A C 0.30814(12) -0.05378(19) 0.30629(17) 0.0293(6) Uani 1 1 d . . . . .
C11A C 0.68600(11) 0.26000(19) 0.53801(17) 0.0287(6) Uani 1 1 d . . . . .
C10 C 0.77638(11) 0.60135(18) 0.34242(17) 0.0269(6) Uani 1 1 d . . . . .
C18A C 0.42791(12) 0.49816(19) 0.44488(16) 0.0312(6) Uani 1 1 d . . . . .
H18A H 0.383332 0.505368 0.442239 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.446205 0.565080 0.467586 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.439427 0.439177 0.486054 0.047 Uiso 1 1 calc GR . . . .
C14A C 0.42719(12) 0.22421(18) 0.14857(16) 0.0313(6) Uani 1 1 d . . . . .
H14A H 0.439169 0.221793 0.084634 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.382603 0.219798 0.151597 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.445667 0.163624 0.181753 0.047 Uiso 1 1 calc GR . . . .
C13A C 0.44926(11) 0.32953(18) 0.19191(15) 0.0272(6) Uani 1 1 d . . . . .
H13A H 0.430306 0.390091 0.157874 0.033 Uiso 1 1 calc R . . . .
H13B H 0.494039 0.334942 0.185441 0.033 Uiso 1 1 calc R . . . .
C16A C 0.31161(11) 0.3971(2) 0.27237(18) 0.0358(7) Uani 1 1 d . . . . .
H16A H 0.320184 0.392657 0.207172 0.054 Uiso 1 1 calc GR . . . .
H16B H 0.319688 0.470219 0.294168 0.054 Uiso 1 1 calc GR . . . .
H16C H 0.268688 0.379060 0.281819 0.054 Uiso 1 1 calc GR . . . .
C13 C 0.93074(11) 0.2667(2) 0.18386(17) 0.0334(6) Uani 1 1 d . . . . .
H13C H 0.962949 0.321277 0.194712 0.040 Uiso 1 1 calc R . . . .
H13D H 0.944993 0.218000 0.135482 0.040 Uiso 1 1 calc R . . . .
C17 C 0.85218(12) 0.1191(2) 0.28004(18) 0.0341(6) Uani 1 1 d . . . . .
H17C H 0.818427 0.171597 0.273656 0.041 Uiso 1 1 calc R . . . .
H17D H 0.851549 0.074324 0.224213 0.041 Uiso 1 1 calc R . . . .
C14 C 0.87299(12) 0.3236(2) 0.14854(18) 0.0401(7) Uani 1 1 d . . . . .
H14D H 0.882818 0.368177 0.095858 0.060 Uiso 1 1 calc GR . . . .
H14E H 0.856842 0.368892 0.196928 0.060 Uiso 1 1 calc GR . . . .
H14F H 0.842269 0.270051 0.130170 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.98835(13) 0.1071(2) 0.2946(2) 0.0426(7) Uani 1 1 d . . . . .
H15C H 0.984576 0.051016 0.246878 0.051 Uiso 1 1 calc R . . . .
H15D H 1.024601 0.151003 0.280653 0.051 Uiso 1 1 calc R . . . .
C18 C 0.83982(14) 0.0472(2) 0.3614(2) 0.0455(8) Uani 1 1 d . . . . .
H18D H 0.797666 0.020887 0.357090 0.068 Uiso 1 1 calc GR . . . .
H18E H 0.845809 0.088128 0.417967 0.068 Uiso 1 1 calc GR . . . .
H18F H 0.868034 -0.013863 0.361426 0.068 Uiso 1 1 calc GR . . . .
C16 C 1.00026(14) 0.0515(2) 0.3867(2) 0.0552(9) Uani 1 1 d . . . . .
H16D H 1.041382 0.020479 0.388233 0.083 Uiso 1 1 calc GR . . . .
H16E H 0.970055 -0.005465 0.394756 0.083 Uiso 1 1 calc GR . . . .
H16F H 0.996940 0.104134 0.436040 0.083 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
P1A O5A 1.5441(16) . ?
P1A C17A 1.786(2) . ?
P1A C15A 1.782(2) . ?
P1A C13A 1.780(2) . ?
P1 O5 1.5567(16) . ?
P1 C13 1.784(3) . ?
P1 C17 1.784(2) . ?
P1 C15 1.778(3) . ?
Si1A O1A 1.7273(16) . ?
Si1A O4A 1.7309(17) . ?
Si1A O3A 1.7208(17) . ?
Si1A O5A 1.6886(16) . ?
Si1A O2A 1.7325(17) . ?
Si1 O5 1.6936(16) . ?
Si1 O1 1.7463(17) . ?
Si1 O3 1.7270(17) . ?
Si1 O4 1.7246(16) . ?
Si1 O2 1.7259(17) . ?
F4 C6 1.347(2) . ?
F1 C3 1.354(3) . ?
F5 C9 1.352(3) . ?
F8A C12A 1.353(3) . ?
F2 C4 1.352(3) . ?
F3 C5 1.351(3) . ?
F8 C12 1.355(3) . ?
F5A C9A 1.353(3) . ?
F6 C10 1.353(3) . ?
F7 C11 1.353(3) . ?
F4A C6A 1.354(3) . ?
F1A C3A 1.347(3) . ?
F3A C5A 1.351(3) . ?
F2A C4A 1.347(3) . ?
F7A C11A 1.350(3) . ?
F6A C10A 1.349(3) . ?
O1 C0AA 1.360(3) . ?
O3 C7 1.355(3) . ?
O4 C8 1.356(3) . ?
O1A C1A 1.358(3) . ?
O4A C8A 1.357(3) . ?
O2 C2 1.351(3) . ?
O3A C7A 1.350(3) . ?
O2A C2A 1.351(3) . ?
C7 C8 1.391(3) . ?
C7 C12 1.375(3) . ?
C7A C8A 1.396(3) . ?
C7A C12A 1.377(3) . ?
C2 C0AA 1.396(3) . ?
C2 C3 1.371(3) . ?
C8A C9A 1.379(3) . ?
C8 C9 1.379(3) . ?
C6 C5 1.386(3) . ?
C6 C0AA 1.378(3) . ?
C5 C4 1.372(3) . ?
C9A C10A 1.386(3) . ?
C1A C2A 1.397(3) . ?
C1A C6A 1.370(3) . ?
C2A C3A 1.371(3) . ?
C3 C4 1.383(3) . ?
C6A C5A 1.384(3) . ?
C3A C4A 1.388(3) . ?
C12A C11A 1.382(3) . ?
C12 C11 1.382(3) . ?
C9 C10 1.382(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.540(3) . ?
C10A C11A 1.377(4) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.541(3) . ?
C4A C5A 1.380(3) . ?
C11 C10 1.372(3) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14A C13A 1.531(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C14 1.528(3) . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.521(4) . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.534(4) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?

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
O5A P1A C17A 106.66(10) . . ?
O5A P1A C15A 109.92(10) . . ?
O5A P1A C13A 110.42(11) . . ?
C15A P1A C17A 109.66(11) . . ?
C13A P1A C17A 109.97(11) . . ?
C13A P1A C15A 110.15(12) . . ?
O5 P1 C13 112.49(11) . . ?
O5 P1 C17 106.48(11) . . ?
O5 P1 C15 108.98(11) . . ?
C13 P1 C17 109.18(12) . . ?
C15 P1 C13 105.84(13) . . ?
C15 P1 C17 114.00(13) . . ?
O1A Si1A O4A 86.16(8) . . ?
O1A Si1A O2A 89.46(8) . . ?
O4A Si1A O2A 158.29(8) . . ?
O3A Si1A O1A 154.18(8) . . ?
O3A Si1A O4A 89.71(8) . . ?
O3A Si1A O2A 85.03(8) . . ?
O5A Si1A O1A 104.87(8) . . ?
O5A Si1A O4A 100.81(8) . . ?
O5A Si1A O3A 100.94(8) . . ?
O5A Si1A O2A 100.86(8) . . ?
O5 Si1 O1 102.92(8) . . ?
O5 Si1 O3 100.32(8) . . ?
O5 Si1 O4 101.62(8) . . ?
O5 Si1 O2 102.68(8) . . ?
O3 Si1 O1 156.75(8) . . ?
O4 Si1 O1 85.44(8) . . ?
O4 Si1 O3 90.08(8) . . ?
O4 Si1 O2 155.70(8) . . ?
O2 Si1 O1 89.15(8) . . ?
O2 Si1 O3 85.61(8) . . ?
P1 O5 Si1 138.36(11) . . ?
C0AA O1 Si1 111.57(14) . . ?
C7 O3 Si1 110.79(14) . . ?
C8 O4 Si1 110.68(14) . . ?
C1A O1A Si1A 111.66(14) . . ?
C8A O4A Si1A 111.12(14) . . ?
C2 O2 Si1 112.38(14) . . ?
C7A O3A Si1A 111.31(14) . . ?
P1A O5A Si1A 153.96(11) . . ?
C2A O2A Si1A 111.49(14) . . ?
O3 C7 C8 112.7(2) . . ?
O3 C7 C12 127.3(2) . . ?
C12 C7 C8 120.0(2) . . ?
O3A C7A C8A 112.9(2) . . ?
O3A C7A C12A 126.2(2) . . ?
C12A C7A C8A 120.9(2) . . ?
O2 C2 C0AA 112.7(2) . . ?
O2 C2 C3 126.7(2) . . ?
C3 C2 C0AA 120.6(2) . . ?
O4A C8A C7A 112.2(2) . . ?
O4A C8A C9A 128.1(2) . . ?
C9A C8A C7A 119.7(2) . . ?
O4 C8 C7 112.9(2) . . ?
O4 C8 C9 126.6(2) . . ?
C9 C8 C7 120.5(2) . . ?
F4 C6 C5 119.6(2) . . ?
F4 C6 C0AA 121.5(2) . . ?
C0AA C6 C5 119.0(2) . . ?
F3 C5 C6 119.8(2) . . ?
F3 C5 C4 119.3(2) . . ?
C4 C5 C6 120.9(2) . . ?
F5A C9A C8A 121.2(2) . . ?
F5A C9A C10A 119.4(2) . . ?
C8A C9A C10A 119.4(2) . . ?
O1A C1A C2A 112.3(2) . . ?
O1A C1A C6A 127.4(2) . . ?
C6A C1A C2A 120.3(2) . . ?
O1 C0AA C2 112.5(2) . . ?
O1 C0AA C6 127.6(2) . . ?
C6 C0AA C2 119.9(2) . . ?
O2A C2A C1A 112.7(2) . . ?
O2A C2A C3A 126.8(2) . . ?
C3A C2A C1A 120.5(2) . . ?
F1 C3 C2 120.9(2) . . ?
F1 C3 C4 119.7(2) . . ?
C2 C3 C4 119.3(2) . . ?
F4A C6A C1A 121.4(2) . . ?
F4A C6A C5A 119.4(2) . . ?
C1A C6A C5A 119.1(2) . . ?
F2 C4 C5 119.5(2) . . ?
F2 C4 C3 120.1(2) . . ?
C5 C4 C3 120.3(2) . . ?
F1A C3A C2A 121.3(2) . . ?
F1A C3A C4A 119.5(2) . . ?
C2A C3A C4A 119.2(2) . . ?
F8A C12A C7A 121.1(2) . . ?
F8A C12A C11A 120.0(2) . . ?
C7A C12A C11A 118.9(2) . . ?
F8 C12 C7 121.3(2) . . ?
F8 C12 C11 119.3(2) . . ?
C7 C12 C11 119.4(2) . . ?
F5 C9 C8 120.6(2) . . ?
F5 C9 C10 120.4(2) . . ?
C8 C9 C10 119.0(2) . . ?
P1A C17A H17A 109.0 . . ?
P1A C17A H17B 109.0 . . ?
H17A C17A H17B 107.8 . . ?
C18A C17A P1A 113.07(16) . . ?
C18A C17A H17A 109.0 . . ?
C18A C17A H17B 109.0 . . ?
F6A C10A C9A 119.7(2) . . ?
F6A C10A C11A 119.7(2) . . ?
C11A C10A C9A 120.6(2) . . ?
P1A C15A H15A 109.1 . . ?
P1A C15A H15B 109.1 . . ?
H15A C15A H15B 107.9 . . ?
C16A C15A P1A 112.38(17) . . ?
C16A C15A H15A 109.1 . . ?
C16A C15A H15B 109.1 . . ?
F2A C4A C3A 119.3(2) . . ?
F2A C4A C5A 120.5(2) . . ?
C5A C4A C3A 120.2(2) . . ?
F7 C11 C12 119.8(2) . . ?
F7 C11 C10 119.7(2) . . ?
C10 C11 C12 120.6(2) . . ?
F3A C5A C6A 119.9(2) . . ?
F3A C5A C4A 119.3(2) . . ?
C4A C5A C6A 120.7(2) . . ?
F7A C11A C12A 119.4(2) . . ?
F7A C11A C10A 120.0(2) . . ?
C10A C11A C12A 120.6(2) . . ?
F6 C10 C9 119.7(2) . . ?
F6 C10 C11 119.7(2) . . ?
C11 C10 C9 120.5(2) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
P1A C13A H13A 108.7 . . ?
P1A C13A H13B 108.7 . . ?
C14A C13A P1A 114.02(17) . . ?
C14A C13A H13A 108.7 . . ?
C14A C13A H13B 108.7 . . ?
H13A C13A H13B 107.6 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
P1 C13 H13C 108.4 . . ?
P1 C13 H13D 108.4 . . ?
H13C C13 H13D 107.5 . . ?
C14 C13 P1 115.56(19) . . ?
C14 C13 H13C 108.4 . . ?
C14 C13 H13D 108.4 . . ?
P1 C17 H17C 108.4 . . ?
P1 C17 H17D 108.4 . . ?
H17C C17 H17D 107.5 . . ?
C18 C17 P1 115.33(19) . . ?
C18 C17 H17C 108.4 . . ?
C18 C17 H17D 108.4 . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
P1 C15 H15C 108.2 . . ?
P1 C15 H15D 108.2 . . ?
H15C C15 H15D 107.3 . . ?
C16 C15 P1 116.4(2) . . ?
C16 C15 H15C 108.2 . . ?
C16 C15 H15D 108.2 . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C15 C16 H16D 109.5 . . ?
C15 C16 H16E 109.5 . . ?
C15 C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lg_ms13
_database_code_depnum_ccdc_archive 'CCDC 1905758'
loop_
_audit_author_name
_audit_author_address
'Lutz Greb'
;Universitaet Heidelberg
Germany
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Br8 O6 P2 Si'
_chemical_formula_sum            'C24 H30 Br8 O6 P2 Si'
_chemical_formula_weight         1143.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9270(16)
_cell_length_b                   9.2410(18)
_cell_length_c                   12.596(3)
_cell_angle_alpha                69.63(3)
_cell_angle_beta                 81.67(3)
_cell_angle_gamma                79.50(3)
_cell_volume                     847.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    519
_cell_measurement_temperature    120
_cell_measurement_theta_max      32
_cell_measurement_theta_min      1.2
_shelx_estimated_absorpt_T_max   0.249
_shelx_estimated_absorpt_T_min   0.197
_exptl_absorpt_coefficient_mu    9.634
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.738703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2004/1 (Bruker,2004) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14268
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.042
_diffrn_reflns_theta_min         2.375
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3924
_reflns_number_total             4935
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.014
_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)+(0.0224P)²+0.3996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.64402(4) 0.49826(3) 0.36224(2) 0.01818(7) Uani 1 1 d . . . . .
Br2 Br 0.76070(4) 0.12779(3) 0.52233(2) 0.02058(8) Uani 1 1 d . . . . .
Br3 Br 0.72415(4) -0.15713(3) 0.42677(2) 0.01979(8) Uani 1 1 d . . . . .
Br4 Br 0.57957(4) -0.06221(3) 0.16921(3) 0.01861(7) Uani 1 1 d . . . . .
P1 P 0.15983(9) 0.58988(8) 0.13545(6) 0.01378(15) Uani 1 1 d . . . . .
Si1 Si 0.500000 0.500000 0.000000 0.0120(2) Uani 1 2 d S T P . .
O2 O 0.5542(2) 0.5092(2) 0.12842(16) 0.0127(4) Uani 1 1 d . . . . .
O1 O 0.5117(2) 0.2957(2) 0.05970(16) 0.0128(4) Uani 1 1 d . . . . .
O3 O 0.2696(2) 0.5237(2) 0.04754(16) 0.0147(4) Uani 1 1 d . . . . .
C2 C 0.5937(3) 0.3651(3) 0.2022(2) 0.0123(5) Uani 1 1 d . . . . .
C3 C 0.6431(3) 0.3301(3) 0.3099(2) 0.0137(5) Uani 1 1 d . . . . .
C4 C 0.6833(3) 0.1733(3) 0.3777(2) 0.0153(6) Uani 1 1 d . . . . .
C5 C 0.6681(3) 0.0545(3) 0.3367(2) 0.0152(6) Uani 1 1 d . . . . .
C6 C 0.6103(3) 0.0917(3) 0.2290(2) 0.0147(5) Uani 1 1 d . . . . .
C1 C 0.5726(3) 0.2453(3) 0.1624(2) 0.0129(5) Uani 1 1 d . . . . .
C7 C 0.2315(3) 0.7593(3) 0.1427(3) 0.0190(6) Uani 1 1 d . . . . .
H7A H 0.349131 0.729674 0.168150 0.023 Uiso 1 1 calc R . . . .
H7B H 0.237910 0.837406 0.065436 0.023 Uiso 1 1 calc R . . . .
C8 C 0.1142(4) 0.8345(3) 0.2234(3) 0.0225(7) Uani 1 1 d . . . . .
H8A H -0.001722 0.867426 0.197346 0.034 Uiso 1 1 calc GR . . . .
H8B H 0.160935 0.925449 0.223759 0.034 Uiso 1 1 calc GR . . . .
H8C H 0.108681 0.758606 0.300384 0.034 Uiso 1 1 calc GR . . . .
C9 C 0.1587(4) 0.4469(3) 0.2753(3) 0.0191(6) Uani 1 1 d . . . . .
H9A H 0.272382 0.431973 0.304394 0.023 Uiso 1 1 calc R . . . .
H9B H 0.070916 0.486469 0.326761 0.023 Uiso 1 1 calc R . . . .
C10 C 0.1204(4) 0.2895(3) 0.2778(3) 0.0230(6) Uani 1 1 d . . . . .
H10A H 0.207729 0.248829 0.227767 0.034 Uiso 1 1 calc GR . . . .
H10B H 0.006343 0.302675 0.251454 0.034 Uiso 1 1 calc GR . . . .
H10C H 0.122536 0.215942 0.355622 0.034 Uiso 1 1 calc GR . . . .
C11 C -0.0565(3) 0.6407(3) 0.0950(2) 0.0173(6) Uani 1 1 d . . . . .
H11A H -0.092155 0.549665 0.084443 0.021 Uiso 1 1 calc R . . . .
H11B H -0.134194 0.665210 0.157341 0.021 Uiso 1 1 calc R . . . .
C12 C -0.0771(4) 0.7800(4) -0.0143(3) 0.0246(7) Uani 1 1 d . . . . .
H12A H 0.008558 0.761484 -0.074230 0.037 Uiso 1 1 calc GR . . . .
H12B H -0.060142 0.874318 -0.000700 0.037 Uiso 1 1 calc GR . . . .
H12C H -0.193052 0.793516 -0.037929 0.037 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 C3 1.889(3) . ?
Br2 C4 1.889(3) . ?
Br3 C5 1.895(3) . ?
Br4 C6 1.890(3) . ?
P1 O3 1.5348(19) . ?
P1 C7 1.794(3) . ?
P1 C9 1.797(3) . ?
P1 C11 1.793(3) . ?
Si1 O2 1.7657(18) . ?
Si1 O2 1.7657(18) 2_665 ?
Si1 O1 1.7626(18) . ?
Si1 O1 1.7627(18) 2_665 ?
Si1 O3 1.8359(18) 2_665 ?
Si1 O3 1.8359(18) . ?
O2 C2 1.343(3) . ?
O1 C1 1.343(3) . ?
C2 C3 1.379(4) . ?
C2 C1 1.408(4) . ?
C3 C4 1.406(4) . ?
C4 C5 1.396(4) . ?
C5 C6 1.403(4) . ?
C6 C1 1.377(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.537(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.529(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.527(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
O3 P1 C7 113.10(12) . . ?
O3 P1 C9 111.28(12) . . ?
O3 P1 C11 107.16(12) . . ?
C7 P1 C9 107.88(14) . . ?
C11 P1 C7 109.12(13) . . ?
C11 P1 C9 108.18(14) . . ?
O2 Si1 O2 180.0 2_665 . ?
O2 Si1 O3 88.99(9) . 2_665 ?
O2 Si1 O3 91.01(8) 2_665 2_665 ?
O2 Si1 O3 91.01(8) . . ?
O2 Si1 O3 88.99(8) 2_665 . ?
O1 Si1 O2 89.59(9) 2_665 . ?
O1 Si1 O2 90.41(9) 2_665 2_665 ?
O1 Si1 O2 89.59(9) . 2_665 ?
O1 Si1 O2 90.41(9) . . ?
O1 Si1 O1 180.0 . 2_665 ?
O1 Si1 O3 90.51(9) 2_665 2_665 ?
O1 Si1 O3 89.49(9) . 2_665 ?
O1 Si1 O3 90.51(9) . . ?
O1 Si1 O3 89.49(9) 2_665 . ?
O3 Si1 O3 180.00(4) 2_665 . ?
C2 O2 Si1 110.59(15) . . ?
C1 O1 Si1 110.28(15) . . ?
P1 O3 Si1 135.00(12) . . ?
O2 C2 C3 125.7(2) . . ?
O2 C2 C1 113.8(2) . . ?
C3 C2 C1 120.4(2) . . ?
C2 C3 Br1 117.5(2) . . ?
C2 C3 C4 119.7(2) . . ?
C4 C3 Br1 122.7(2) . . ?
C3 C4 Br2 119.06(19) . . ?
C5 C4 Br2 121.2(2) . . ?
C5 C4 C3 119.8(2) . . ?
C4 C5 Br3 120.1(2) . . ?
C4 C5 C6 119.9(2) . . ?
C6 C5 Br3 119.94(19) . . ?
C5 C6 Br4 122.6(2) . . ?
C1 C6 Br4 117.4(2) . . ?
C1 C6 C5 120.1(2) . . ?
O1 C1 C2 114.4(2) . . ?
O1 C1 C6 125.7(2) . . ?
C6 C1 C2 119.9(2) . . ?
P1 C7 H7A 108.8 . . ?
P1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 P1 113.7(2) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9A 109.0 . . ?
P1 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 P1 112.9(2) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11A 109.0 . . ?
P1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 P1 113.0(2) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ms24b_p2
_database_code_depnum_ccdc_archive 'CCDC 1905760'
loop_
_audit_author_name
_audit_author_address
'Lutz Greb'
;Universitaet Heidelberg
Germany
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H23 O5 P Si'
_chemical_formula_sum            'C18 H23 O5 P Si'
_chemical_formula_weight         378.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.012(2)
_cell_length_b                   15.717(3)
_cell_length_c                   12.437(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.77(3)
_cell_angle_gamma                90
_cell_volume                     1841.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    889
_cell_measurement_temperature    120
_cell_measurement_theta_max      32
_cell_measurement_theta_min      1.2
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10498
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.022
_diffrn_reflns_theta_min         2.520
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       O-Scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2945
_reflns_number_total             5371
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_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)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      0.996
_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)+(0.0690P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P1 P 0.53528(7) 0.41263(4) 0.68990(5) 0.02104(16) Uani 1 1 d . . . . .
Si1 Si 0.52793(7) 0.59727(4) 0.75927(5) 0.02096(17) Uani 1 1 d . . . . .
O1 O 0.57884(16) 0.66856(10) 0.67276(12) 0.0232(4) Uani 1 1 d . . . . .
O2 O 0.67433(16) 0.62495(10) 0.87172(12) 0.0236(4) Uani 1 1 d . . . . .
O3 O 0.47154(16) 0.54157(10) 0.85675(12) 0.0247(4) Uani 1 1 d . . . . .
O4 O 0.35758(16) 0.63022(10) 0.69063(12) 0.0236(4) Uani 1 1 d . . . . .
O5 O 0.56540(16) 0.51014(10) 0.69236(12) 0.0219(4) Uani 1 1 d . . . . .
C1 C 0.7085(2) 0.70378(14) 0.72752(18) 0.0223(5) Uani 1 1 d . . . . .
C2 C 0.7629(2) 0.67890(14) 0.84158(19) 0.0218(5) Uani 1 1 d . . . . .
C3 C 0.8911(3) 0.71063(15) 0.9137(2) 0.0272(6) Uani 1 1 d . . . . .
H3 H 0.928292 0.693757 0.991537 0.033 Uiso 1 1 calc R . . . .
C4 C 0.9635(3) 0.76816(16) 0.8680(2) 0.0310(6) Uani 1 1 d . . . . .
H4 H 1.051751 0.790755 0.915459 0.037 Uiso 1 1 calc R . . . .
C5 C 0.9091(3) 0.79272(16) 0.7552(2) 0.0302(6) Uani 1 1 d . . . . .
H5 H 0.960464 0.832132 0.726336 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7800(3) 0.76086(15) 0.6826(2) 0.0265(5) Uani 1 1 d . . . . .
H6 H 0.742667 0.777936 0.604828 0.032 Uiso 1 1 calc R . . . .
C7 C 0.3283(2) 0.54471(14) 0.83101(19) 0.0223(5) Uani 1 1 d . . . . .
C8 C 0.2623(2) 0.59500(14) 0.73517(18) 0.0218(5) Uani 1 1 d . . . . .
C9 C 0.1175(3) 0.60650(16) 0.6959(2) 0.0297(6) Uani 1 1 d . . . . .
H9 H 0.072799 0.640851 0.630777 0.036 Uiso 1 1 calc R . . . .
C10 C 0.0384(3) 0.56636(18) 0.7542(2) 0.0317(6) Uani 1 1 d . . . . .
H10 H -0.061714 0.573515 0.728930 0.038 Uiso 1 1 calc R . . . .
C11 C 0.1044(3) 0.51612(16) 0.8489(2) 0.0302(6) Uani 1 1 d . . . . .
H11 H 0.048607 0.489197 0.887437 0.036 Uiso 1 1 calc R . . . .
C12 C 0.2513(3) 0.50423(15) 0.88867(19) 0.0252(5) Uani 1 1 d . . . . .
H12 H 0.296288 0.469431 0.953251 0.030 Uiso 1 1 calc R . . . .
C13 C 0.6160(3) 0.37013(15) 0.59399(19) 0.0259(5) Uani 1 1 d . . . . .
H13A H 0.566718 0.393729 0.516911 0.031 Uiso 1 1 calc R . . . .
H13B H 0.715792 0.389759 0.618377 0.031 Uiso 1 1 calc R . . . .
C14 C 0.6145(3) 0.27344(15) 0.5856(2) 0.0342(6) Uani 1 1 d . . . . .
H14A H 0.656433 0.255934 0.528360 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.516463 0.252938 0.563045 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.669762 0.249239 0.659988 0.051 Uiso 1 1 calc GR . . . .
C15 C 0.6110(2) 0.36523(15) 0.82784(18) 0.0247(5) Uani 1 1 d . . . . .
H15A H 0.569753 0.392453 0.881208 0.030 Uiso 1 1 calc R . . . .
H15B H 0.585498 0.304141 0.822674 0.030 Uiso 1 1 calc R . . . .
C16 C 0.7727(3) 0.37370(19) 0.8761(2) 0.0375(7) Uani 1 1 d . . . . .
H16A H 0.815119 0.339972 0.829658 0.056 Uiso 1 1 calc GR . . . .
H16B H 0.807408 0.352964 0.955049 0.056 Uiso 1 1 calc GR . . . .
H16C H 0.799224 0.433590 0.874479 0.056 Uiso 1 1 calc GR . . . .
C17 C 0.3490(2) 0.39144(15) 0.63889(19) 0.0264(6) Uani 1 1 d . . . . .
H17A H 0.334441 0.329281 0.628277 0.032 Uiso 1 1 calc R . . . .
H17B H 0.308889 0.409406 0.697974 0.032 Uiso 1 1 calc R . . . .
C18 C 0.2662(3) 0.43624(17) 0.52575(19) 0.0305(6) Uani 1 1 d . . . . .
H18A H 0.304145 0.418448 0.466239 0.046 Uiso 1 1 calc GR . . . .
H18B H 0.276197 0.498007 0.536093 0.046 Uiso 1 1 calc GR . . . .
H18C H 0.165638 0.420747 0.502951 0.046 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
P1 O5 1.5603(16) . ?
P1 C13 1.782(3) . ?
P1 C15 1.787(2) . ?
P1 C17 1.787(2) . ?
Si1 O1 1.7446(17) . ?
Si1 O2 1.7050(17) . ?
Si1 O3 1.7373(17) . ?
Si1 O4 1.7091(17) . ?
Si1 O5 1.7088(16) . ?
O1 C1 1.363(3) . ?
O2 C2 1.367(3) . ?
O3 C7 1.361(3) . ?
O4 C8 1.371(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.378(3) . ?
C2 C3 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(3) . ?
C7 C12 1.374(3) . ?
C8 C9 1.376(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.523(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.530(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.541(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
O5 P1 C13 104.65(10) . . ?
O5 P1 C15 111.98(10) . . ?
O5 P1 C17 111.20(10) . . ?
C13 P1 C15 110.19(11) . . ?
C13 P1 C17 110.37(12) . . ?
C17 P1 C15 108.44(12) . . ?
O2 Si1 O1 89.58(8) . . ?
O2 Si1 O3 87.04(8) . . ?
O2 Si1 O4 140.20(9) . . ?
O2 Si1 O5 109.54(8) . . ?
O3 Si1 O1 170.30(9) . . ?
O4 Si1 O1 87.00(8) . . ?
O4 Si1 O3 89.79(8) . . ?
O5 Si1 O1 93.23(8) . . ?
O5 Si1 O3 96.47(8) . . ?
O5 Si1 O4 110.24(8) . . ?
C1 O1 Si1 112.35(13) . . ?
C2 O2 Si1 112.98(13) . . ?
C7 O3 Si1 112.52(14) . . ?
C8 O4 Si1 112.89(13) . . ?
P1 O5 Si1 136.39(11) . . ?
O1 C1 C2 111.9(2) . . ?
O1 C1 C6 126.8(2) . . ?
C6 C1 C2 121.2(2) . . ?
O2 C2 C1 112.78(19) . . ?
O2 C2 C3 126.1(2) . . ?
C3 C2 C1 121.0(2) . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.7(2) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 117.7(2) . . ?
C1 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
O3 C7 C8 112.2(2) . . ?
O3 C7 C12 126.4(2) . . ?
C12 C7 C8 121.4(2) . . ?
O4 C8 C7 112.4(2) . . ?
O4 C8 C9 126.6(2) . . ?
C9 C8 C7 121.0(2) . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.2(2) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.3(2) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C11 117.5(2) . . ?
C7 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
P1 C13 H13A 108.5 . . ?
P1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 P1 115.08(19) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
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 . . ?
P1 C15 H15A 109.0 . . ?
P1 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 P1 112.92(17) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17A 108.7 . . ?
P1 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 P1 114.43(17) . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ms108_p1
_database_code_depnum_ccdc_archive 'CCDC 1905759'
loop_
_audit_author_name
_audit_author_address
'Lutz Greb'
;Universitaet Heidelberg
Germany
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 Br4 F5 K0.5 O7 Si, C6 H12 K0.5 O3'
_chemical_formula_sum            'C24 H24 Br4 F5 K O10 Si'
_chemical_formula_weight         954.26
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6800(19)
_cell_length_b                   10.278(2)
_cell_length_c                   15.852(3)
_cell_angle_alpha                91.94(3)
_cell_angle_beta                 92.84(3)
_cell_angle_gamma                92.24(3)
_cell_volume                     1573.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1697
_cell_measurement_temperature    120
_cell_measurement_theta_max      48
_cell_measurement_theta_min      1.8
_shelx_estimated_absorpt_T_max   0.255
_shelx_estimated_absorpt_T_min   0.223
_exptl_absorpt_coefficient_mu    5.370
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14762
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.287
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       O-Scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3942
_reflns_number_total             8277
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_computing_data_collection       'COLLECT (Bruker AXS, 1997-2009)'
_computing_data_reduction        'DENZO/SCALEPACK (Bruker AXS, 1997-2009)'
_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)'
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         8277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.008
_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)+(0.0530P)²+0.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1486
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 1.08991(7) 0.92150(7) 0.86552(5) 0.0459(2) Uani 1 1 d . . . . .
Br2 Br 1.03931(8) 1.19729(7) 0.76319(5) 0.0500(2) Uani 1 1 d . . . . .
Br3 Br 0.75844(8) 1.21479(7) 0.63604(5) 0.0488(2) Uani 1 1 d . . . . .
Br4 Br 0.53732(7) 0.95641(7) 0.61205(5) 0.0467(2) Uani 1 1 d . . . . .
K1 K 1.000000 0.500000 0.500000 0.0566(7) Uani 1 2 d S T P . .
Si1 Si 0.75681(17) 0.59255(18) 0.74585(11) 0.0300(4) Uani 1 1 d . . . . .
F1 F 0.8355(3) 0.5367(3) 0.6665(2) 0.0366(9) Uani 1 1 d . . . . .
F2 F 0.3751(3) 0.3100(3) 0.7318(2) 0.0345(9) Uani 1 1 d . . . . .
F3 F 0.4070(3) 0.1015(4) 0.8333(2) 0.0406(10) Uani 1 1 d . . . . .
F4 F 0.6422(4) 0.0863(4) 0.9350(2) 0.0419(10) Uani 1 1 d . . . . .
F5 F 0.8471(3) 0.2712(3) 0.9357(2) 0.0375(9) Uani 1 1 d . . . . .
O1 O 0.6679(4) 0.7194(4) 0.7021(3) 0.0303(10) Uani 1 1 d . . . . .
O2 O 0.8765(4) 0.7059(4) 0.7925(3) 0.0306(10) Uani 1 1 d . . . . .
O3 O 0.8083(4) 0.4914(4) 0.8263(3) 0.0307(10) Uani 1 1 d . . . . .
O4 O 0.5995(4) 0.5059(4) 0.7355(3) 0.0315(10) Uani 1 1 d . . . . .
O5 O 1.2484(4) 0.4097(4) 0.5618(3) 0.0379(11) Uani 1 1 d . . . . .
O6 O 1.1981(4) 0.6827(4) 0.5710(3) 0.0378(11) Uani 1 1 d . . . . .
O7 O 0.9250(4) 0.7570(4) 0.5406(3) 0.0388(11) Uani 1 1 d . . . . .
C1 C 0.7394(6) 0.8344(6) 0.7123(4) 0.0261(14) Uani 1 1 d . . . . .
C2 C 0.8589(6) 0.8260(6) 0.7638(4) 0.0292(15) Uani 1 1 d . . . . .
C3 C 0.9423(6) 0.9363(7) 0.7852(4) 0.0327(16) Uani 1 1 d . . . . .
C4 C 0.9115(6) 1.0529(6) 0.7463(4) 0.0325(15) Uani 1 1 d . . . . .
C5 C 0.7958(6) 1.0605(6) 0.6940(4) 0.0312(15) Uani 1 1 d . . . . .
C6 C 0.7041(6) 0.9515(6) 0.6789(4) 0.0334(16) Uani 1 1 d . . . . .
C7 C 0.5957(6) 0.4006(6) 0.7835(4) 0.0286(15) Uani 1 1 d . . . . .
C8 C 0.4912(6) 0.3046(6) 0.7834(4) 0.0330(16) Uani 1 1 d . . . . .
C9 C 0.5070(6) 0.1991(6) 0.8340(4) 0.0324(15) Uani 1 1 d . . . . .
C10 C 0.6265(7) 0.1903(6) 0.8847(4) 0.0320(15) Uani 1 1 d . . . . .
C11 C 0.7312(6) 0.2867(6) 0.8866(4) 0.0282(15) Uani 1 1 d . . . . .
C12 C 0.7163(6) 0.3923(6) 0.8355(4) 0.0304(15) Uani 1 1 d . . . . .
C13 C 1.2953(7) 0.2921(7) 0.5229(4) 0.0424(18) Uani 1 1 d . . . . .
H13A H 1.372692 0.258013 0.557639 0.051 Uiso 1 1 calc R . . . .
H13B H 1.328101 0.309517 0.466065 0.051 Uiso 1 1 calc R . . . .
C14 C 1.3537(6) 0.5100(7) 0.5673(4) 0.0420(18) Uani 1 1 d . . . . .
H14A H 1.375524 0.536867 0.509920 0.050 Uiso 1 1 calc R . . . .
H14B H 1.438897 0.477682 0.595142 0.050 Uiso 1 1 calc R . . . .
C15 C 1.3054(6) 0.6238(7) 0.6172(4) 0.0391(17) Uani 1 1 d . . . . .
H15A H 1.271592 0.594470 0.671579 0.047 Uiso 1 1 calc R . . . .
H15B H 1.383445 0.687866 0.629504 0.047 Uiso 1 1 calc R . . . .
C16 C 1.1412(7) 0.7872(7) 0.6175(4) 0.0429(18) Uani 1 1 d . . . . .
H16A H 1.215616 0.851910 0.636559 0.051 Uiso 1 1 calc R . . . .
H16B H 1.097651 0.753578 0.668049 0.051 Uiso 1 1 calc R . . . .
C17 C 1.0358(7) 0.8500(7) 0.5623(4) 0.0415(18) Uani 1 1 d . . . . .
H17A H 1.000120 0.926572 0.592543 0.050 Uiso 1 1 calc R . . . .
H17B H 1.078170 0.879943 0.510461 0.050 Uiso 1 1 calc R . . . .
C18 C 0.8218(7) 0.8030(7) 0.4836(4) 0.0445(18) Uani 1 1 d . . . . .
H18A H 0.859893 0.814115 0.427386 0.053 Uiso 1 1 calc R . . . .
H18B H 0.791002 0.888422 0.504443 0.053 Uiso 1 1 calc R . . . .
K2 K 1.500000 0.500000 1.000000 0.0382(5) Uani 1 2 d S T P . .
O8 O 1.6114(4) 0.7170(4) 0.9153(3) 0.0345(11) Uani 1 1 d . . . . .
O9 O 1.3266(4) 0.6388(4) 0.8937(3) 0.0334(11) Uani 1 1 d . . . . .
O10 O 1.2428(4) 0.3874(4) 0.9452(3) 0.0351(11) Uani 1 1 d . . . . .
C19 C 1.7153(6) 0.7927(7) 0.9664(4) 0.0339(16) Uani 1 1 d . . . . .
H19A H 1.671941 0.838005 1.013861 0.041 Uiso 1 1 calc R . . . .
H19B H 1.760255 0.859129 0.931935 0.041 Uiso 1 1 calc R . . . .
C20 C 1.5079(6) 0.7997(7) 0.8818(4) 0.0353(16) Uani 1 1 d . . . . .
H20A H 1.549513 0.861445 0.842718 0.042 Uiso 1 1 calc R . . . .
H20B H 1.468181 0.850495 0.928207 0.042 Uiso 1 1 calc R . . . .
C21 C 1.3960(6) 0.7153(7) 0.8352(4) 0.0338(16) Uani 1 1 d . . . . .
H21A H 1.329494 0.770674 0.805384 0.041 Uiso 1 1 calc R . . . .
H21B H 1.437490 0.657979 0.792734 0.041 Uiso 1 1 calc R . . . .
C22 C 1.2146(6) 0.5616(7) 0.8539(4) 0.0383(17) Uani 1 1 d . . . . .
H22A H 1.249446 0.506169 0.807974 0.046 Uiso 1 1 calc R . . . .
H22B H 1.145561 0.619301 0.828571 0.046 Uiso 1 1 calc R . . . .
C23 C 1.1475(6) 0.4780(6) 0.9159(4) 0.0332(16) Uani 1 1 d . . . . .
H23A H 1.117978 0.532396 0.963968 0.040 Uiso 1 1 calc R . . . .
H23B H 1.064560 0.431438 0.888839 0.040 Uiso 1 1 calc R . . . .
C24 C 1.1798(6) 0.2980(6) 1.0002(4) 0.0339(16) Uani 1 1 d . . . . .
H24A H 1.103205 0.247513 0.969004 0.041 Uiso 1 1 calc R . . . .
H24B H 1.140716 0.346683 1.047821 0.041 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 C3 1.880(6) . ?
Br2 C4 1.898(6) . ?
Br3 C5 1.898(6) . ?
Br4 C6 1.890(6) . ?
K1 F1 3.168(3) 2_766 ?
K1 F1 3.168(3) . ?
K1 O5 2.757(4) 2_766 ?
K1 O5 2.757(4) . ?
K1 O6 2.799(4) . ?
K1 O6 2.799(4) 2_766 ?
K1 O7 2.828(5) . ?
K1 O7 2.828(5) 2_766 ?
K1 C14 3.532(6) 2_766 ?
K1 C14 3.532(6) . ?
Si1 F1 1.604(4) . ?
Si1 O1 1.736(4) . ?
Si1 O2 1.731(4) . ?
Si1 O3 1.739(5) . ?
Si1 O4 1.732(4) . ?
F2 C8 1.360(7) . ?
F3 C9 1.366(7) . ?
F4 C10 1.364(7) . ?
F5 C11 1.351(6) . ?
O1 C1 1.346(7) . ?
O2 C2 1.344(7) . ?
O3 C12 1.343(7) . ?
O4 C7 1.345(7) . ?
O5 C13 1.438(7) . ?
O5 C14 1.419(8) . ?
O6 C15 1.409(7) . ?
O6 C16 1.425(7) . ?
O7 C17 1.430(8) . ?
O7 C18 1.418(8) . ?
C1 C2 1.390(8) . ?
C1 C6 1.380(9) . ?
C2 C3 1.389(9) . ?
C3 C4 1.401(9) . ?
C4 C5 1.366(9) . ?
C5 C6 1.408(9) . ?
C7 C8 1.385(8) . ?
C7 C12 1.403(8) . ?
C8 C9 1.379(9) . ?
C9 C10 1.383(9) . ?
C10 C11 1.388(8) . ?
C11 C12 1.384(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C18 1.464(10) 2_766 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.492(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.492(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
K2 O8 2.846(4) . ?
K2 O8 2.846(4) 2_867 ?
K2 O9 2.786(4) 2_867 ?
K2 O9 2.786(4) . ?
K2 O10 2.790(4) . ?
K2 O10 2.790(4) 2_867 ?
O8 C19 1.446(7) . ?
O8 C20 1.432(7) . ?
O9 C21 1.413(7) . ?
O9 C22 1.426(7) . ?
O10 C23 1.409(7) . ?
O10 C24 1.428(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C24 1.496(8) 2_867 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.508(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.484(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
F1 K1 F1 180.0 . 2_766 ?
F1 K1 C14 74.31(13) 2_766 . ?
F1 K1 C14 105.69(13) . . ?
F1 K1 C14 74.31(13) . 2_766 ?
F1 K1 C14 105.69(13) 2_766 2_766 ?
O5 K1 F1 102.24(11) 2_766 2_766 ?
O5 K1 F1 77.76(11) 2_766 . ?
O5 K1 F1 77.76(11) . 2_766 ?
O5 K1 F1 102.24(11) . . ?
O5 K1 O5 180.00(8) 2_766 . ?
O5 K1 O6 62.12(13) 2_766 2_766 ?
O5 K1 O6 117.88(13) 2_766 . ?
O5 K1 O6 62.12(13) . . ?
O5 K1 O6 117.88(13) . 2_766 ?
O5 K1 O7 120.43(13) 2_766 2_766 ?
O5 K1 O7 59.56(13) . 2_766 ?
O5 K1 O7 120.44(13) . . ?
O5 K1 O7 59.56(13) 2_766 . ?
O5 K1 C14 158.03(15) . 2_766 ?
O5 K1 C14 21.97(15) . . ?
O5 K1 C14 158.03(15) 2_766 . ?
O5 K1 C14 21.97(15) 2_766 2_766 ?
O6 K1 F1 87.61(11) . . ?
O6 K1 F1 87.61(11) 2_766 2_766 ?
O6 K1 F1 92.39(11) 2_766 . ?
O6 K1 F1 92.39(11) . 2_766 ?
O6 K1 O6 180.0 . 2_766 ?
O6 K1 O7 120.23(13) . 2_766 ?
O6 K1 O7 120.23(13) 2_766 . ?
O6 K1 O7 59.77(13) . . ?
O6 K1 O7 59.77(13) 2_766 2_766 ?
O6 K1 C14 42.07(15) 2_766 2_766 ?
O6 K1 C14 137.93(15) 2_766 . ?
O6 K1 C14 137.93(15) . 2_766 ?
O6 K1 C14 42.07(15) . . ?
O7 K1 F1 116.00(11) 2_766 . ?
O7 K1 F1 64.00(11) . . ?
O7 K1 F1 116.00(11) . 2_766 ?
O7 K1 F1 64.00(11) 2_766 2_766 ?
O7 K1 O7 180.00(6) . 2_766 ?
O7 K1 C14 78.18(15) 2_766 . ?
O7 K1 C14 101.82(15) 2_766 2_766 ?
O7 K1 C14 78.18(15) . 2_766 ?
O7 K1 C14 101.82(15) . . ?
C14 K1 C14 180.0(2) 2_766 . ?
F1 Si1 O1 101.9(2) . . ?
F1 Si1 O2 102.8(2) . . ?
F1 Si1 O3 102.9(2) . . ?
F1 Si1 O4 102.1(2) . . ?
O1 Si1 O3 155.2(2) . . ?
O2 Si1 O1 89.0(2) . . ?
O2 Si1 O3 85.8(2) . . ?
O2 Si1 O4 155.1(2) . . ?
O4 Si1 O1 85.5(2) . . ?
O4 Si1 O3 89.1(2) . . ?
Si1 F1 K1 165.9(2) . . ?
C1 O1 Si1 112.4(4) . . ?
C2 O2 Si1 112.1(4) . . ?
C12 O3 Si1 112.3(4) . . ?
C7 O4 Si1 112.8(3) . . ?
C13 O5 K1 117.2(3) . . ?
C14 O5 K1 111.4(4) . . ?
C14 O5 C13 111.7(5) . . ?
C15 O6 K1 112.3(4) . . ?
C15 O6 C16 112.5(5) . . ?
C16 O6 K1 114.0(3) . . ?
C17 O7 K1 116.6(3) . . ?
C18 O7 K1 113.2(4) . . ?
C18 O7 C17 114.0(5) . . ?
O1 C1 C2 112.3(5) . . ?
O1 C1 C6 127.1(5) . . ?
C6 C1 C2 120.6(6) . . ?
O2 C2 C1 113.1(5) . . ?
O2 C2 C3 126.1(6) . . ?
C3 C2 C1 120.6(6) . . ?
C2 C3 Br1 118.1(5) . . ?
C2 C3 C4 118.3(6) . . ?
C4 C3 Br1 123.5(5) . . ?
C3 C4 Br2 118.4(5) . . ?
C5 C4 Br2 120.7(5) . . ?
C5 C4 C3 120.8(6) . . ?
C4 C5 Br3 121.2(5) . . ?
C4 C5 C6 120.6(6) . . ?
C6 C5 Br3 118.2(5) . . ?
C1 C6 Br4 118.2(5) . . ?
C1 C6 C5 118.6(6) . . ?
C5 C6 Br4 123.2(5) . . ?
O4 C7 C8 127.1(5) . . ?
O4 C7 C12 112.3(5) . . ?
C8 C7 C12 120.6(6) . . ?
F2 C8 C7 121.1(6) . . ?
F2 C8 C9 119.2(5) . . ?
C9 C8 C7 119.6(6) . . ?
F3 C9 C8 120.7(6) . . ?
F3 C9 C10 119.4(6) . . ?
C8 C9 C10 119.9(6) . . ?
F4 C10 C9 120.0(5) . . ?
F4 C10 C11 118.7(6) . . ?
C9 C10 C11 121.3(6) . . ?
F5 C11 C10 118.7(6) . . ?
F5 C11 C12 122.1(5) . . ?
C12 C11 C10 119.1(5) . . ?
O3 C12 C7 112.8(6) . . ?
O3 C12 C11 127.5(6) . . ?
C11 C12 C7 119.6(6) . . ?
O5 C13 H13A 110.2 . . ?
O5 C13 H13B 110.2 . . ?
O5 C13 C18 107.6(5) . 2_766 ?
H13A C13 H13B 108.5 . . ?
C18 C13 H13A 110.2 2_766 . ?
C18 C13 H13B 110.2 2_766 . ?
K1 C14 H14A 88.0 . . ?
K1 C14 H14B 155.9 . . ?
O5 C14 K1 46.6(3) . . ?
O5 C14 H14A 109.8 . . ?
O5 C14 H14B 109.8 . . ?
O5 C14 C15 109.3(5) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 K1 79.7(3) . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
O6 C15 C14 109.8(5) . . ?
O6 C15 H15A 109.7 . . ?
O6 C15 H15B 109.7 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
O6 C16 H16A 109.9 . . ?
O6 C16 H16B 109.9 . . ?
O6 C16 C17 109.1(5) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
O7 C17 C16 108.7(6) . . ?
O7 C17 H17A 110.0 . . ?
O7 C17 H17B 110.0 . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.3 . . ?
O7 C18 C13 108.6(6) . 2_766 ?
O7 C18 H18A 110.0 . . ?
O7 C18 H18B 110.0 . . ?
C13 C18 H18A 110.0 2_766 . ?
C13 C18 H18B 110.0 2_766 . ?
H18A C18 H18B 108.4 . . ?
O8 K2 O8 180.0 . 2_867 ?
O9 K2 O8 60.60(11) 2_867 2_867 ?
O9 K2 O8 119.39(12) . 2_867 ?
O9 K2 O8 119.39(12) 2_867 . ?
O9 K2 O8 60.61(11) . . ?
O9 K2 O9 180.00(15) . 2_867 ?
O9 K2 O10 61.15(12) 2_867 2_867 ?
O9 K2 O10 118.85(13) . 2_867 ?
O9 K2 O10 61.15(13) . . ?
O9 K2 O10 118.85(13) 2_867 . ?
O10 K2 O8 60.25(12) . 2_867 ?
O10 K2 O8 119.75(12) . . ?
O10 K2 O8 119.75(12) 2_867 2_867 ?
O10 K2 O8 60.25(12) 2_867 . ?
O10 K2 O10 180.0 . 2_867 ?
C19 O8 K2 113.0(3) . . ?
C20 O8 K2 113.4(3) . . ?
C20 O8 C19 110.4(5) . . ?
C21 O9 K2 114.5(3) . . ?
C21 O9 C22 111.9(5) . . ?
C22 O9 K2 113.8(4) . . ?
C23 O10 K2 113.7(3) . . ?
C23 O10 C24 111.1(4) . . ?
C24 O10 K2 116.8(3) . . ?
O8 C19 H19A 110.1 . . ?
O8 C19 H19B 110.1 . . ?
O8 C19 C24 108.2(5) . 2_867 ?
H19A C19 H19B 108.4 . . ?
C24 C19 H19A 110.1 2_867 . ?
C24 C19 H19B 110.1 2_867 . ?
O8 C20 H20A 110.0 . . ?
O8 C20 H20B 110.0 . . ?
O8 C20 C21 108.4(5) . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.0 . . ?
C21 C20 H20B 110.0 . . ?
O9 C21 C20 109.3(5) . . ?
O9 C21 H21A 109.8 . . ?
O9 C21 H21B 109.8 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
O9 C22 H22A 109.5 . . ?
O9 C22 H22B 109.5 . . ?
O9 C22 C23 110.8(5) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
O10 C23 C22 109.0(5) . . ?
O10 C23 H23A 109.9 . . ?
O10 C23 H23B 109.9 . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O10 C24 C19 109.9(5) . 2_867 ?
O10 C24 H24A 109.7 . . ?
O10 C24 H24B 109.7 . . ?
C19 C24 H24A 109.7 2_867 . ?
C19 C24 H24B 109.7 2_867 . ?
H24A C24 H24B 108.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
