# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_nf_719_2b_gv_2_mp_abs_ana
_database_code_depnum_ccdc_archive 'CCDC 2107143'
loop_
_audit_author_name
_audit_author_address
'Jonathan O. Dr. Bauer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H45 O P S Si2'
_chemical_formula_sum            'C31 H45 O P S Si2'
_chemical_formula_weight         552.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         C31H45OPSSi2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   8.3897(2)
_cell_length_b                   35.0632(6)
_cell_length_c                   11.2062(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.304(2)
_cell_angle_gamma                90
_cell_volume                     3147.32(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18788
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      66.4990
_cell_measurement_theta_min      4.2740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -21 2 0.0561
0 8 7 0.0374
-1 23 1 0.0477
4 14 -3 0.0382
5 -1 -4 0.0373
-2 -20 3 0.0688
-4 -9 5 0.0656
-4 11 5 0.0526
4 -11 -5 0.0431
1 -22 -1 0.0589
4 10 -5 0.0373
0 10 -6 0.0332
-1 4 -7 0.0269
-3 3 -5 0.0309
3 -15 3 0.0511
-5 -12 2 0.0643
-2 -3 7 0.0456
2 0 5 0.0437

_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.079
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.2442 -20.7630 1.8653 -0.0929 -0.3869 0.9174
-0.1428 7.8260 6.5770 -0.2139 -0.8922 -0.3979
-0.7391 22.5358 0.5619 -0.0802 0.0380 -0.9961
4.0641 14.3879 -3.0499 -0.8111 0.3865 -0.4391
5.2437 -0.8346 -3.9408 -0.8709 0.4151 0.2632
-1.9106 -20.1619 2.8592 0.4657 -0.4415 0.7670
-4.1504 -8.5164 5.3133 0.7157 -0.6787 0.1649
-4.1080 10.8617 4.7681 0.5465 -0.5185 -0.6576
4.0789 -11.1468 -4.7251 -0.5396 0.5119 0.6684
1.1571 -22.2073 -0.8558 0.0067 -0.0061 1.0000
3.9788 10.2250 -5.1460 -0.7034 0.6670 -0.2457
-0.0378 10.4114 -6.1576 0.0718 0.9169 -0.3925
-0.5193 4.0078 -6.5965 0.2311 0.9639 -0.1325
-2.6597 2.8308 -4.9414 0.5991 0.7812 -0.1754
2.6139 -14.7644 3.0624 -0.4341 -0.5662 0.7007
-4.6082 -12.1115 1.7017 0.9270 -0.1716 0.3336
-2.1199 -2.5396 7.1905 0.2336 -0.9718 -0.0326
2.2991 -0.3569 5.3812 -0.5654 -0.8232 0.0525

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35977
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         4.320
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00  -7.00   1.00    2.50    --  -43.23 -17.00  70.00  114
  2  ω    -80.00  35.00   1.00    2.50    --  -43.23  17.00-120.00  115
  3  ω    -35.00  80.00   1.00    2.50    --   43.23 -17.00  70.00  115
  4  ω      7.00 121.00   1.00    2.50    --   43.23  17.00-120.00  114
  5  ω     50.00 158.00   1.00   12.50    --   86.50  17.00-120.00  108
  6  ω   -155.00 -54.00   1.00   12.50    --  -90.00 -17.00  70.00  101
  7  ω    -96.00 -70.00   1.00   12.50    --  -90.00  17.00-120.00   26
  8  ω      7.00  87.00   1.00    2.50    --   43.23-125.00-180.00   80
  9  ω     41.00  66.00   1.00   12.50    --   86.50 -17.00  70.00   25
 10  ω    -78.00 -28.00   1.00   12.50    --  -90.00 125.00 -30.00   50
 11  ω   -167.00-105.00   1.00   12.50    --  -90.00 -94.00  60.00   62
 12  ω    -84.00 -35.00   1.00   12.50    --  -90.00  45.00  60.00   49
 13  ω    -86.00 -36.00   1.00   12.50    --  -90.00  45.00-180.00   50
 14  ω   -121.00 -84.00   1.00   12.50    --  -90.00  77.00  90.00   37
 15  ω    -72.00 -46.00   1.00   12.50    --  -90.00 139.00-111.93   26
 16  ω   -102.00 -34.00   1.00   12.50    --  -90.00  30.00  30.00   68
 17  ω   -155.00 -66.00   1.00   12.50    --  -90.00 -45.00-120.00   89
 18  ω   -152.00 -57.00   1.00   12.50    --  -90.00 -15.00 -90.00   95
 19  ω   -111.00 -27.00   1.00   12.50    --  -90.00 125.00  30.00   84
 20  ω   -117.00 -57.00   1.00   12.50    --  -90.00  61.00   0.00   60
 21  ω   -120.00 -94.00   1.00   12.50    --  -90.00 139.00-111.93   26
 22  ω   -151.00-125.00   1.00   12.50    --  -90.00-125.00 120.00   26
 23  ω   -145.00-103.00   1.00   12.50    --  -90.00 -15.00  30.00   42
 24  ω   -156.00-108.00   1.00   12.50    --  -90.00 -77.00  30.00   48
 25  ω   -141.00-113.00   1.00   12.50    --  -90.00-122.00 108.43   28
 26  ω   -100.00 -74.00   1.00   12.50    --  -90.00 110.00-169.88   26
 27  ω   -102.00 -76.00   1.00   12.50    --  -90.00  61.00 120.00   26
 28  ω   -164.00-127.00   1.00   12.50    --  -90.00-125.00-150.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1869137000
_diffrn_orient_matrix_UB_12      -0.0090457000
_diffrn_orient_matrix_UB_13      -0.0258102000
_diffrn_orient_matrix_UB_21      -0.0264083000
_diffrn_orient_matrix_UB_22      0.0043473000
_diffrn_orient_matrix_UB_23      -0.1413975000
_diffrn_orient_matrix_UB_31      0.0367795000
_diffrn_orient_matrix_UB_32      -0.0427729000
_diffrn_orient_matrix_UB_33      -0.0087994000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5124
_reflns_number_total             5524
_reflns_odcompleteness_completeness 98.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_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         0.506
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.00036(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5524
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.206
_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)+(0.0204P)²+7.9113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1353
_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. Uiso/Uaniso restraints and constraints
C22 \\sim C24A \\sim C24B \\sim C25A \\sim C25B: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C24A(0.6) H24A(0.6) H24B(0.6) H24C(0.6) C24B(0.4) H24D(0.4)
 H24E(0.4) H24F(0.4) C25A(0.6) H25A(0.6) H25B(0.6) H25C(0.6) C25B(0.4)
 H25D(0.4) H25E(0.4) H25F(0.4)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C24A(H24A,H24B,H24C),
 C24B(H24D,H24E,H24F), C25A(H25A,H25B,H25C), C25B(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.5729(4) 0.40922(10) 0.6030(3) 0.0252(7) Uani 1 1 d . . . . .
H1A H 0.579867 0.437317 0.597580 0.030 Uiso 1 1 calc R . . . .
H1B H 0.689268 0.399724 0.628142 0.030 Uiso 1 1 calc R . . . .
C2 C 0.6179(5) 0.35301(10) 0.4233(3) 0.0302(8) Uani 1 1 d . . . . .
C3 C 0.6204(6) 0.32354(11) 0.5254(4) 0.0432(10) Uani 1 1 d . . . . .
H3A H 0.670192 0.335016 0.607837 0.065 Uiso 1 1 calc GR . . . .
H3B H 0.686525 0.301366 0.515702 0.065 Uiso 1 1 calc GR . . . .
H3C H 0.505926 0.315462 0.517735 0.065 Uiso 1 1 calc GR . . . .
C4 C 0.5445(5) 0.33380(11) 0.2957(4) 0.0396(9) Uani 1 1 d . . . . .
H4A H 0.427421 0.327193 0.284422 0.059 Uiso 1 1 calc GR . . . .
H4B H 0.607779 0.310581 0.291832 0.059 Uiso 1 1 calc GR . . . .
H4C H 0.551336 0.351353 0.229344 0.059 Uiso 1 1 calc GR . . . .
C5 C 0.7975(5) 0.36596(12) 0.4371(4) 0.0392(9) Uani 1 1 d . . . . .
H5A H 0.797796 0.382953 0.367779 0.059 Uiso 1 1 calc GR . . . .
H5B H 0.867149 0.343608 0.435961 0.059 Uiso 1 1 calc GR . . . .
H5C H 0.842015 0.379560 0.516487 0.059 Uiso 1 1 calc GR . . . .
C6 C 0.4842(4) 0.43555(10) 0.3457(3) 0.0260(7) Uani 1 1 d . . . . .
C7 C 0.4344(5) 0.42509(12) 0.2063(3) 0.0365(9) Uani 1 1 d . . . . .
H7A H 0.526976 0.411655 0.188163 0.055 Uiso 1 1 calc GR . . . .
H7B H 0.408671 0.448387 0.155959 0.055 Uiso 1 1 calc GR . . . .
H7C H 0.335831 0.408541 0.185999 0.055 Uiso 1 1 calc GR . . . .
C8 C 0.6534(5) 0.45615(11) 0.3814(4) 0.0357(9) Uani 1 1 d . . . . .
H8A H 0.687968 0.461918 0.471072 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.643008 0.479946 0.333862 0.054 Uiso 1 1 calc GR . . . .
H8C H 0.737026 0.439744 0.362203 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.3536(5) 0.46353(11) 0.3666(4) 0.0346(8) Uani 1 1 d . . . . .
H9A H 0.243460 0.451383 0.341762 0.052 Uiso 1 1 calc GR . . . .
H9B H 0.350680 0.486508 0.316223 0.052 Uiso 1 1 calc GR . . . .
H9C H 0.383663 0.470522 0.455235 0.052 Uiso 1 1 calc GR . . . .
C10 C 0.3324(4) 0.43625(9) 0.7479(3) 0.0200(6) Uani 1 1 d . . . . .
C11 C 0.1832(4) 0.44134(10) 0.6521(3) 0.0263(7) Uani 1 1 d . . . . .
H11 H 0.160739 0.425868 0.579409 0.032 Uiso 1 1 calc R . . . .
C12 C 0.0672(4) 0.46859(10) 0.6611(3) 0.0305(8) Uani 1 1 d . . . . .
H12 H -0.032982 0.471805 0.594563 0.037 Uiso 1 1 calc R . . . .
C13 C 0.0975(4) 0.49116(10) 0.7675(3) 0.0301(8) Uani 1 1 d . . . . .
H13 H 0.017759 0.509648 0.774071 0.036 Uiso 1 1 calc R . . . .
C14 C 0.2434(4) 0.48665(10) 0.8635(3) 0.0278(7) Uani 1 1 d . . . . .
H14 H 0.264726 0.502138 0.936074 0.033 Uiso 1 1 calc R . . . .
C15 C 0.3597(4) 0.45941(9) 0.8541(3) 0.0239(7) Uani 1 1 d . . . . .
H15 H 0.459702 0.456453 0.920954 0.029 Uiso 1 1 calc R . . . .
C16 C 0.6750(4) 0.40506(9) 0.8808(3) 0.0200(6) Uani 1 1 d . . . . .
C17 C 0.8011(4) 0.43208(9) 0.8881(3) 0.0241(7) Uani 1 1 d . . . . .
H17 H 0.794770 0.447791 0.817806 0.029 Uiso 1 1 calc R . . . .
C18 C 0.9347(4) 0.43642(10) 0.9957(3) 0.0291(8) Uani 1 1 d . . . . .
H18 H 1.018372 0.454908 0.998105 0.035 Uiso 1 1 calc R . . . .
C19 C 0.9463(4) 0.41397(10) 1.0991(3) 0.0284(8) Uani 1 1 d . . . . .
H19 H 1.037523 0.416994 1.172781 0.034 Uiso 1 1 calc R . . . .
C20 C 0.8244(4) 0.38707(10) 1.0947(3) 0.0286(8) Uani 1 1 d . . . . .
H20 H 0.831930 0.371482 1.165501 0.034 Uiso 1 1 calc R . . . .
C21 C 0.6914(4) 0.38275(10) 0.9873(3) 0.0262(7) Uani 1 1 d . . . . .
H21 H 0.608725 0.364097 0.985977 0.031 Uiso 1 1 calc R . . . .
C22 C 0.1838(5) 0.31950(11) 0.8549(4) 0.0387(9) Uani 1 1 d . U . . .
C23 C 0.0429(5) 0.29033(13) 0.8200(4) 0.0472(11) Uani 1 1 d . . . . .
H23A H -0.041367 0.298421 0.743082 0.071 Uiso 1 1 calc GR . . . .
H23B H -0.008354 0.288390 0.887737 0.071 Uiso 1 1 calc GR . . . .
H23C H 0.087790 0.265423 0.806641 0.071 Uiso 1 1 calc GR . . . .
C24A C 0.1442(13) 0.3578(3) 0.9003(10) 0.054(2) Uani 0.6 1 d . U P A 1
H24A H 0.247943 0.372121 0.935454 0.081 Uiso 0.6 1 calc GR . P A 1
H24B H 0.088398 0.354120 0.964861 0.081 Uiso 0.6 1 calc GR . P A 1
H24C H 0.070590 0.372063 0.830205 0.081 Uiso 0.6 1 calc GR . P A 1
C24B C 0.0693(18) 0.3578(4) 0.8391(15) 0.051(3) Uani 0.4 1 d . U P A 2
H24D H 0.140747 0.380400 0.849157 0.077 Uiso 0.4 1 calc GR . P A 2
H24E H 0.010748 0.357966 0.902867 0.077 Uiso 0.4 1 calc GR . P A 2
H24F H -0.012441 0.358024 0.755861 0.077 Uiso 0.4 1 calc GR . P A 2
C25A C 0.3203(16) 0.2994(3) 0.9747(12) 0.039(2) Uani 0.6 1 d . U P A 1
H25A H 0.349173 0.274041 0.950469 0.059 Uiso 0.6 1 calc GR . P A 1
H25B H 0.271975 0.296899 1.043886 0.059 Uiso 0.6 1 calc GR . P A 1
H25C H 0.421042 0.315166 1.001090 0.059 Uiso 0.6 1 calc GR . P A 1
C25B C 0.296(3) 0.3159(5) 0.974(2) 0.051(4) Uani 0.4 1 d . U P A 2
H25D H 0.376951 0.295650 0.973954 0.077 Uiso 0.4 1 calc GR . P A 2
H25E H 0.235646 0.309368 1.033867 0.077 Uiso 0.4 1 calc GR . P A 2
H25F H 0.355794 0.340035 0.998884 0.077 Uiso 0.4 1 calc GR . P A 2
C26 C 0.3791(4) 0.27729(9) 0.7044(3) 0.0241(7) Uani 1 1 d . . . . .
C27 C 0.5413(5) 0.26872(11) 0.7781(3) 0.0335(8) Uani 1 1 d . . . . .
H27 H 0.604524 0.287674 0.832595 0.040 Uiso 1 1 calc R . . . .
C28 C 0.6117(5) 0.23339(11) 0.7736(4) 0.0394(9) Uani 1 1 d . . . . .
H28 H 0.722017 0.228183 0.824682 0.047 Uiso 1 1 calc R . . . .
C29 C 0.5210(5) 0.20553(11) 0.6944(4) 0.0376(9) Uani 1 1 d . . . . .
H29 H 0.568007 0.181001 0.692024 0.045 Uiso 1 1 calc R . . . .
C30 C 0.3622(5) 0.21360(11) 0.6191(4) 0.0389(9) Uani 1 1 d . . . . .
H30 H 0.300683 0.194763 0.563172 0.047 Uiso 1 1 calc R . . . .
C31 C 0.2920(5) 0.24897(10) 0.6245(3) 0.0309(8) Uani 1 1 d . . . . .
H31 H 0.181932 0.254030 0.572578 0.037 Uiso 1 1 calc R . . . .
O1 O 0.4180(3) 0.35683(6) 0.7447(2) 0.0248(5) Uani 1 1 d . . . . .
P1 P 0.47838(10) 0.39254(2) 0.44407(7) 0.0219(2) Uani 1 1 d . . . . .
S1 S 0.24766(11) 0.37413(3) 0.41005(8) 0.0316(2) Uani 1 1 d . . . . .
Si1 Si 0.49017(10) 0.39927(2) 0.73958(8) 0.0189(2) Uani 1 1 d . . . . .
Si2 Si 0.27593(11) 0.32309(2) 0.72088(8) 0.0236(2) Uani 1 1 d . . . . .
H2 H 0.144(4) 0.3277(10) 0.610(3) 0.024(9) Uiso 1 1 d . . . . .


_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 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 P1 1.818(3) . ?
C1 Si1 1.891(3) . ?
C2 C3 1.538(5) . ?
C2 C4 1.534(5) . ?
C2 C5 1.536(5) . ?
C2 P1 1.873(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.537(5) . ?
C6 C8 1.535(5) . ?
C6 C9 1.540(5) . ?
C6 P1 1.877(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.397(4) . ?
C10 C15 1.401(4) . ?
C10 Si1 1.875(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(5) . ?
C16 C21 1.399(4) . ?
C16 Si1 1.868(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.524(5) . ?
C22 C24A 1.508(10) . ?
C22 C24B 1.630(16) . ?
C22 C25A 1.642(13) . ?
C22 C25B 1.40(2) . ?
C22 Si2 1.887(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26 C27 1.399(5) . ?
C26 C31 1.390(5) . ?
C26 Si2 1.859(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(5) . ?
C31 H31 0.9500 . ?
O1 Si1 1.614(2) . ?
O1 Si2 1.644(2) . ?
P1 S1 1.9671(12) . ?
Si2 H2 1.41(3) . ?

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
H1A C1 H1B 106.3 . . ?
P1 C1 H1A 106.0 . . ?
P1 C1 H1B 106.0 . . ?
P1 C1 Si1 125.15(18) . . ?
Si1 C1 H1A 106.0 . . ?
Si1 C1 H1B 106.0 . . ?
C3 C2 P1 106.0(2) . . ?
C4 C2 C3 108.1(3) . . ?
C4 C2 C5 109.5(3) . . ?
C4 C2 P1 110.4(3) . . ?
C5 C2 C3 109.1(3) . . ?
C5 C2 P1 113.5(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C9 108.4(3) . . ?
C7 C6 P1 111.0(2) . . ?
C8 C6 C7 109.2(3) . . ?
C8 C6 C9 107.7(3) . . ?
C8 C6 P1 114.1(2) . . ?
C9 C6 P1 106.2(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 117.5(3) . . ?
C11 C10 Si1 122.3(2) . . ?
C15 C10 Si1 120.2(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C17 C16 Si1 122.9(2) . . ?
C21 C16 C17 116.5(3) . . ?
C21 C16 Si1 120.5(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.5(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.0 . . ?
C20 C21 C16 121.9(3) . . ?
C20 C21 H21 119.0 . . ?
C23 C22 C24B 97.9(6) . . ?
C23 C22 C25A 102.7(5) . . ?
C23 C22 Si2 108.1(3) . . ?
C24A C22 C23 116.9(5) . . ?
C24A C22 C25A 106.1(6) . . ?
C24A C22 Si2 113.1(4) . . ?
C24B C22 Si2 103.1(6) . . ?
C25A C22 Si2 109.2(5) . . ?
C25B C22 C23 115.9(9) . . ?
C25B C22 C24B 112.9(9) . . ?
C25B C22 Si2 116.7(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24A H24A 109.5 . . ?
C22 C24A H24B 109.5 . . ?
C22 C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22 C24B H24D 109.5 . . ?
C22 C24B H24E 109.5 . . ?
C22 C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22 C25A H25A 109.5 . . ?
C22 C25A H25B 109.5 . . ?
C22 C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C22 C25B H25D 109.5 . . ?
C22 C25B H25E 109.5 . . ?
C22 C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C27 C26 Si2 121.8(3) . . ?
C31 C26 C27 117.4(3) . . ?
C31 C26 Si2 120.7(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.5(3) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.3 . . ?
C30 C31 C26 121.3(3) . . ?
C30 C31 H31 119.3 . . ?
Si1 O1 Si2 156.82(16) . . ?
C1 P1 C2 104.68(16) . . ?
C1 P1 C6 103.71(15) . . ?
C1 P1 S1 114.38(11) . . ?
C2 P1 C6 113.26(16) . . ?
C2 P1 S1 110.40(12) . . ?
C6 P1 S1 110.24(11) . . ?
C10 Si1 C1 110.32(14) . . ?
C16 Si1 C1 104.68(14) . . ?
C16 Si1 C10 107.65(14) . . ?
O1 Si1 C1 115.52(14) . . ?
O1 Si1 C10 110.96(13) . . ?
O1 Si1 C16 107.19(13) . . ?
C22 Si2 H2 108.0(14) . . ?
C26 Si2 C22 109.55(16) . . ?
C26 Si2 H2 106.2(14) . . ?
O1 Si2 C22 111.56(15) . . ?
O1 Si2 C26 107.54(14) . . ?
O1 Si2 H2 113.8(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C2 P1 C1 58.3(3) . . . . ?
C3 C2 P1 C6 170.6(3) . . . . ?
C3 C2 P1 S1 -65.2(3) . . . . ?
C4 C2 P1 C1 175.2(3) . . . . ?
C4 C2 P1 C6 -72.5(3) . . . . ?
C4 C2 P1 S1 51.6(3) . . . . ?
C5 C2 P1 C1 -61.4(3) . . . . ?
C5 C2 P1 C6 50.9(3) . . . . ?
C5 C2 P1 S1 175.0(2) . . . . ?
C7 C6 P1 C1 170.9(2) . . . . ?
C7 C6 P1 C2 58.1(3) . . . . ?
C7 C6 P1 S1 -66.2(3) . . . . ?
C8 C6 P1 C1 47.1(3) . . . . ?
C8 C6 P1 C2 -65.8(3) . . . . ?
C8 C6 P1 S1 170.0(2) . . . . ?
C9 C6 P1 C1 -71.4(2) . . . . ?
C9 C6 P1 C2 175.7(2) . . . . ?
C9 C6 P1 S1 51.5(2) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
C11 C10 C15 C14 -0.4(5) . . . . ?
C11 C10 Si1 C1 62.1(3) . . . . ?
C11 C10 Si1 C16 175.8(3) . . . . ?
C11 C10 Si1 O1 -67.2(3) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C13 C14 C15 C10 0.3(5) . . . . ?
C15 C10 C11 C12 0.6(5) . . . . ?
C15 C10 Si1 C1 -119.4(3) . . . . ?
C15 C10 Si1 C16 -5.8(3) . . . . ?
C15 C10 Si1 O1 111.2(3) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C17 C16 C21 C20 0.1(5) . . . . ?
C17 C16 Si1 C1 34.9(3) . . . . ?
C17 C16 Si1 C10 -82.5(3) . . . . ?
C17 C16 Si1 O1 158.0(3) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 C16 0.0(5) . . . . ?
C21 C16 C17 C18 -0.1(5) . . . . ?
C21 C16 Si1 C1 -146.9(3) . . . . ?
C21 C16 Si1 C10 95.7(3) . . . . ?
C21 C16 Si1 O1 -23.8(3) . . . . ?
C23 C22 Si2 C26 -66.3(3) . . . . ?
C23 C22 Si2 O1 174.8(3) . . . . ?
C24A C22 Si2 C26 162.7(5) . . . . ?
C24A C22 Si2 O1 43.7(6) . . . . ?
C24B C22 Si2 C26 -169.2(6) . . . . ?
C24B C22 Si2 O1 71.8(6) . . . . ?
C25A C22 Si2 C26 44.8(5) . . . . ?
C25A C22 Si2 O1 -74.2(5) . . . . ?
C25B C22 Si2 C26 66.5(9) . . . . ?
C25B C22 Si2 O1 -52.5(9) . . . . ?
C26 C27 C28 C29 0.1(6) . . . . ?
C27 C26 C31 C30 0.7(5) . . . . ?
C27 C26 Si2 C22 -82.5(3) . . . . ?
C27 C26 Si2 O1 38.9(3) . . . . ?
C27 C28 C29 C30 1.2(6) . . . . ?
C28 C29 C30 C31 -1.5(6) . . . . ?
C29 C30 C31 C26 0.6(6) . . . . ?
C31 C26 C27 C28 -1.0(5) . . . . ?
C31 C26 Si2 C22 92.3(3) . . . . ?
C31 C26 Si2 O1 -146.3(3) . . . . ?
P1 C1 Si1 C10 -87.2(2) . . . . ?
P1 C1 Si1 C16 157.2(2) . . . . ?
P1 C1 Si1 O1 39.6(3) . . . . ?
Si1 C1 P1 C2 -105.5(2) . . . . ?
Si1 C1 P1 C6 135.5(2) . . . . ?
Si1 C1 P1 S1 15.4(3) . . . . ?
Si1 C10 C11 C12 179.1(3) . . . . ?
Si1 C10 C15 C14 -179.0(3) . . . . ?
Si1 C16 C17 C18 178.2(3) . . . . ?
Si1 C16 C21 C20 -178.2(3) . . . . ?
Si1 O1 Si2 C22 -89.8(4) . . . . ?
Si1 O1 Si2 C26 150.0(4) . . . . ?
Si2 C26 C27 C28 174.0(3) . . . . ?
Si2 C26 C31 C30 -174.4(3) . . . . ?
Si2 O1 Si1 C1 -94.5(4) . . . . ?
Si2 O1 Si1 C10 32.0(4) . . . . ?
Si2 O1 Si1 C16 149.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.459
_oxdiff_exptl_absorpt_empirical_full_min 0.747
_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# 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_nf_693_1_ap_abs_ana
_database_code_depnum_ccdc_archive 'CCDC 2107144'
loop_
_audit_author_name
_audit_author_address
'Jonathan O. Dr. Bauer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2021-07-14
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H44 O P S Si2, B C24 F20'
_chemical_formula_sum            'C55 H44 B F20 O P S Si2'
_chemical_formula_weight         1230.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         C55H44BF20OPSSi2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   9.9141(2)
_cell_length_b                   14.3805(2)
_cell_length_c                   19.1892(3)
_cell_angle_alpha                101.2990(10)
_cell_angle_beta                 90.3210(10)
_cell_angle_gamma                93.8460(10)
_cell_volume                     2676.24(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23003
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      66.4750
_cell_measurement_theta_min      4.2760
_shelx_estimated_absorpt_T_max   0.650
_shelx_estimated_absorpt_T_min   0.507
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -4 12 0.1224
2 -1 -5 0.1125
-3 5 2 0.1176
1 2 -5 0.1460
3 -5 -2 0.1506
2 -3 5 0.1454
-4 -5 -1 0.1065
-3 0 -5 0.1096
-2 3 -5 0.1610
5 5 2 0.1021
3 5 0 0.1207
0 -5 4 0.1648
-5 -3 -4 0.1046
-4 -5 5 0.1118
-5 2 -3 0.1082
5 3 -3 0.1198
4 5 -5 0.1255
5 -3 -1 0.1419
-5 1 4 0.1026
4 1 -5 0.1166
-5 4 0 0.1063
-3 5 -3 0.1486
-2 -2 5 0.1117
-2 2 5 0.1122
0 -1 5 0.1092
0 -1 -5 0.1129
-1 5 5 0.0936
1 1 5 0.0950
-1 -3 -5 0.1143
1 5 5 0.0969

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.21
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.2826 -4.1293 11.7211 -0.5873 0.1085 0.8020
2.0072 -0.9951 -5.0036 0.5215 -0.0623 -0.0979
-2.9980 4.9939 2.0001 -0.6346 0.0780 -0.3633
1.0104 2.0024 -5.0041 0.2898 0.0211 -0.3511
2.9980 -4.9939 -2.0001 0.6346 -0.0780 0.3633
1.9889 -3.0005 5.0064 0.0704 0.2500 0.4922
-4.0045 -4.9971 -1.0046 -0.1616 -0.8184 0.2582
-2.9924 0.0024 -5.0074 -0.0509 -0.5576 -0.2814
-1.9889 3.0005 -5.0064 -0.0704 -0.2500 -0.4922
5.0031 4.9968 2.0064 0.2142 0.9747 -0.1934
3.0060 4.9975 0.0028 0.1090 0.6620 -0.3230
-0.0120 -4.9991 4.0036 -0.0046 -0.1487 0.5608
-4.9976 -2.9969 -4.0082 -0.1910 -0.9329 -0.0484
-4.0142 -5.0013 5.0015 -0.4825 -0.5528 0.5194
-4.9936 1.9988 -3.0068 -0.4538 -0.5629 -0.3915
5.0089 3.0017 -2.9989 0.5654 0.6231 -0.2564
4.0142 5.0013 -5.0015 0.4825 0.5528 -0.5194
4.9990 -2.9953 -0.9974 0.7096 0.3207 0.2947
-5.0060 0.9946 4.0003 -0.7863 -0.3182 -0.0094
4.0097 1.0042 -5.0019 0.6500 0.2922 -0.2101
-4.9962 3.9952 -0.0036 -0.6980 -0.2998 -0.4156
-2.9900 4.9973 -3.0050 -0.3672 -0.1433 -0.5810
-2.0106 -2.0027 5.0034 -0.3959 -0.1332 0.3299
-2.0061 1.9943 5.0037 -0.5634 0.1274 0.0205
-0.0092 -1.0027 5.0050 -0.2256 0.1562 0.2950
0.0069 -0.9958 -5.0052 0.3093 -0.2865 -0.1404
-1.0026 4.9925 5.0048 -0.5828 0.4350 -0.1902
0.9932 0.9962 5.0060 -0.2032 0.3985 0.1616
-0.9954 -2.9947 -5.0061 0.2869 -0.5288 -0.0069
0.9977 4.9933 5.0063 -0.3706 0.6591 -0.1477

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41863
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.647
_diffrn_reflns_theta_max         66.647
_diffrn_reflns_theta_min         4.278
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -42.00   1.00    5.00    --  -42.98  78.00  22.00   26
  2  ω     -5.00  20.00   1.00    5.00    --  -42.98  78.00  22.00   25
  3  ω    -30.00  36.00   1.00    5.00    --   42.98 -78.00-102.00   66
  4  ω     49.00  75.00   1.00    5.00    --   42.98 -78.00-102.00   26
  5  ω     41.00  66.00   1.00   30.00    --   86.50 -78.00-102.00   25
  6  ω   -163.00-114.00   1.00   30.00    --  -90.00 -78.00-102.00   49
  7  ω    -93.00 -29.00   1.00    5.00    --  -42.98 125.00 150.00   64
  8  ω     42.00 113.00   1.00    5.00    --   42.98  57.00  30.00   71
  9  ω     29.00 107.00   1.00    5.00    --   42.98  57.00 -30.00   78
 10  ω     96.00 121.00   1.00   30.00    --   86.50  78.00  22.00   25
 11  ω   -112.00 -55.00   1.00   30.00    --  -90.00 125.00 150.00   57
 12  ω   -105.00 -35.00   1.00   30.00    --  -90.00 125.00  30.00   70
 13  ω   -164.00-103.00   1.00   30.00    --  -90.00 -77.00   0.00   61
 14  ω   -106.00 -67.00   1.00   30.00    --  -90.00 110.00  15.87   39
 15  ω    -68.00 -42.00   1.00   30.00    --  -90.00  15.00  60.00   26
 16  ω    -60.00 -15.00   1.00   30.00    --  -90.00 110.00  15.87   45
 17  ω   -173.00-147.00   1.00   30.00    --  -90.00 -94.00-120.00   26
 18  ω    -99.00 -28.00   1.00   30.00    --  -90.00 125.00-180.00   71
 19  ω   -112.00 -51.00   1.00   30.00    --  -90.00 125.00  60.00   61
 20  ω    -67.00 -42.00   1.00   30.00    --  -90.00  45.00  30.00   25
 21  ω    -63.00 -31.00   1.00   30.00    --  -90.00  99.00-174.74   32
 22  ω   -116.00 -62.00   1.00   30.00    --  -90.00  61.00 -30.00   54
 23  ω   -163.00-132.00   1.00   30.00    --  -90.00 -77.00  60.00   31
 24  ω   -107.00 -30.00   1.00   30.00    --  -90.00 125.00 -90.00   77
 25  ω   -125.00 -97.00   1.00   30.00    --  -90.00-125.00 -30.00   28
 26  ω   -145.00-107.00   1.00   30.00    --  -90.00 -77.00 150.00   38
 27  ω   -131.00-105.00   1.00   30.00    --  -90.00 151.00-103.36   26
 28  ω    -90.00 -32.00   1.00   30.00    --  -90.00  53.00 -98.49   58
 29  ω   -110.00 -85.00   1.00   30.00    --  -90.00 -45.00  90.00   25
 30  ω   -138.00-113.00   1.00   30.00    --  -90.00 -94.00-120.00   25
 31  ω    -94.00 -42.00   1.00   30.00    --  -90.00 125.00  90.00   52
 32  ω   -105.00 -80.00   1.00   30.00    --  -90.00  77.00  60.00   25
 33  ω    -72.00 -46.00   1.00   30.00    --  -90.00  77.00  60.00   26
 34  ω   -122.00 -92.00   1.00   30.00    --  -90.00  83.00  10.63   30
 35  ω    -42.00 -17.00   1.00   30.00    --  -90.00  83.00  10.63   25
 36  ω   -144.00-104.00   1.00   30.00    --  -90.00 -94.00  41.29   40
 37  ω   -142.00-116.00   1.00   30.00    --  -90.00-125.00  30.00   26
 38  ω    -72.00 -47.00   1.00   30.00    --  -90.00  86.00 -35.32   25
 39  ω   -121.00 -96.00   1.00   30.00    --  -90.00  86.00 -35.32   25
 40  ω   -164.00-138.00   1.00   30.00    --  -90.00-125.00 -60.00   26
 41  ω   -125.00 -98.00   1.00   30.00    --  -90.00-125.00 -60.00   27
 42  ω   -107.00 -31.00   1.00   30.00    --  -90.00 125.00 120.00   76
 43  ω    -77.00 -31.00   1.00   30.00    --  -90.00  45.00 -30.00   46
 44  ω   -107.00 -66.00   1.00   30.00    --  -90.00 -61.00   0.00   41
 45  ω    -61.00 -26.00   1.00   30.00    --  -90.00  30.00 -30.00   35
 46  ω   -157.00-131.00   1.00   30.00    --  -90.00 -77.00 120.00   26
 47  ω   -162.00-110.00   1.00   30.00    --  -90.00-125.00-180.00   52
 48  ω   -162.00-128.00   1.00   30.00    --  -90.00-125.00   0.00   34
 49  ω    -69.00 -37.00   1.00   30.00    --  -90.00 125.00-150.00   32
 50  ω   -143.00-117.00   1.00   30.00    --  -90.00 -45.00-150.00   26
 51  ω    -93.00 -66.00   1.00   30.00    --  -90.00 -45.00  60.00   27
 52  ω   -160.00-126.00   1.00   30.00    --  -90.00 -45.00  90.00   34
 53  ω   -115.00 -73.00   1.00   30.00    --  -90.00  15.00  60.00   42
 54  ω   -107.00 -82.00   1.00   30.00    --  -90.00  61.00-120.00   25
 55  ω   -108.00 -82.00   1.00   30.00    --  -90.00 103.00 -80.98   26
 56  ω    -76.00 -51.00   1.00   30.00    --  -90.00  96.00  79.02   25
 57  ω    -98.00 -73.00   1.00   30.00    --  -90.00  89.00 149.38   25
 58  ω    -38.00 -13.00   1.00   30.00    --  -90.00  89.00 149.38   25
 59  ω    -45.00 -20.00   1.00   30.00    --  -90.00  30.00 -60.00   25
 60  ω    -87.00 -62.00   1.00   30.00    --  -90.00  27.00 178.81   25
 61  ω    -97.00 -71.00   1.00   30.00    --  -90.00  78.00  22.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1061468000
_diffrn_orient_matrix_UB_12      -0.0420058000
_diffrn_orient_matrix_UB_13      -0.0532908000
_diffrn_orient_matrix_UB_21      0.1120107000
_diffrn_orient_matrix_UB_22      0.0650697000
_diffrn_orient_matrix_UB_23      0.0444414000
_diffrn_orient_matrix_UB_31      0.0212332000
_diffrn_orient_matrix_UB_32      -0.0774213000
_diffrn_orient_matrix_UB_33      0.0434759000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8248
_reflns_number_total             9402
_reflns_odcompleteness_completeness 98.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.075
_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     739
_refine_ls_number_reflns         9402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0491
_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)+(0.0804P)²+1.5416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1342
_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:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C21(H21), C11(H11), C15(H15), C13(H13), C12(H12), C27(H27),
 C17(H17), C23(H23), C20(H20), C19(H19), C26(H26), C18(H18), C25(H25), C24(H24)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C9(H9A,H9B,H9C), C5(H5A,H5B,H5C),
 C8(H8A,H8B,H8C), C31(H31A,H31B,H31C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,
 H7B,H7C)
;
_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
S1 S 1.02242(6) 0.74252(4) 0.79450(3) 0.02557(15) Uani 1 1 d . . . . .
P1 P 0.83572(6) 0.67149(4) 0.80038(3) 0.02132(15) Uani 1 1 d . . . . .
Si1 Si 0.83322(6) 0.59507(4) 0.62782(3) 0.01999(15) Uani 1 1 d . . . . .
Si2 Si 1.05568(6) 0.75093(4) 0.68290(3) 0.02034(15) Uani 1 1 d . . . . .
F10 F 0.28482(14) 0.29394(10) 0.94229(7) 0.0258(3) Uani 1 1 d . . . . .
F7 F 0.44280(15) 0.50495(10) 0.74795(7) 0.0295(3) Uani 1 1 d . . . . .
F6 F 0.50495(14) 0.32634(10) 0.72844(7) 0.0251(3) Uani 1 1 d . . . . .
F11 F 0.56516(14) 0.04342(10) 0.89263(7) 0.0289(3) Uani 1 1 d . . . . .
F16 F 0.54593(14) 0.23988(11) 0.96183(7) 0.0299(3) Uani 1 1 d . . . . .
F20 F 0.69950(14) 0.19735(10) 0.72481(7) 0.0287(3) Uani 1 1 d . . . . .
F15 F 0.15453(14) 0.16331(10) 0.83324(8) 0.0298(3) Uani 1 1 d . . . . .
F1 F 0.58363(15) 0.02427(10) 0.74480(7) 0.0306(3) Uani 1 1 d . . . . .
F5 F 0.24067(15) 0.22555(10) 0.70767(7) 0.0314(3) Uani 1 1 d . . . . .
F19 F 0.94491(15) 0.26170(11) 0.77320(9) 0.0376(4) Uani 1 1 d . . . . .
F9 F 0.22715(16) 0.47394(11) 0.96120(8) 0.0359(4) Uani 1 1 d . . . . .
F8 F 0.30197(16) 0.58298(10) 0.86475(8) 0.0354(4) Uani 1 1 d . . . . .
F14 F 0.01779(16) 0.03974(12) 0.89786(9) 0.0396(4) Uani 1 1 d . . . . .
F4 F 0.19756(17) 0.12509(12) 0.57826(8) 0.0401(4) Uani 1 1 d . . . . .
F12 F 0.42670(18) -0.08369(11) 0.95063(8) 0.0399(4) Uani 1 1 d . . . . .
F2 F 0.54477(19) -0.07123(11) 0.61201(8) 0.0430(4) Uani 1 1 d . . . . .
O1 O 0.97673(17) 0.65956(11) 0.63193(8) 0.0236(4) Uani 1 1 d . . . . .
F3 F 0.3494(2) -0.02405(13) 0.52652(8) 0.0476(4) Uani 1 1 d . . . . .
F18 F 0.99930(15) 0.31170(13) 0.91600(10) 0.0481(5) Uani 1 1 d . . . . .
F13 F 0.1518(2) -0.08714(12) 0.95664(9) 0.0459(4) Uani 1 1 d . . . . .
F17 F 0.79591(17) 0.29528(13) 1.00857(9) 0.0450(4) Uani 1 1 d . . . . .
C38 C 0.3933(2) 0.29720(16) 0.83217(11) 0.0198(5) Uani 1 1 d . . . . .
C16 C 0.8683(2) 0.46761(17) 0.60858(11) 0.0230(5) Uani 1 1 d . . . . .
C44 C 0.3674(2) 0.11392(16) 0.86143(11) 0.0212(5) Uani 1 1 d . . . . .
C49 C 0.2274(3) 0.10542(17) 0.86429(12) 0.0248(5) Uani 1 1 d . . . . .
C51 C 0.6427(2) 0.24043(17) 0.91236(13) 0.0245(5) Uani 1 1 d . . . . .
C43 C 0.3245(2) 0.34121(17) 0.89063(12) 0.0214(5) Uani 1 1 d . . . . .
C32 C 0.4197(2) 0.13308(16) 0.73354(12) 0.0215(5) Uani 1 1 d . . . . .
C39 C 0.4315(2) 0.35781(17) 0.78628(12) 0.0205(5) Uani 1 1 d . . . . .
C50 C 0.6080(2) 0.21231(16) 0.84064(12) 0.0211(5) Uani 1 1 d . . . . .
C10 C 0.7198(2) 0.62246(17) 0.55758(12) 0.0227(5) Uani 1 1 d . . . . .
C45 C 0.4291(2) 0.04681(17) 0.89232(12) 0.0230(5) Uani 1 1 d . . . . .
C48 C 0.1538(3) 0.04084(19) 0.89578(13) 0.0283(5) Uani 1 1 d . . . . .
C14 C 0.6133(3) 0.73942(19) 0.50439(13) 0.0278(5) Uani 1 1 d . . . . .
H14 H 0.589472 0.802893 0.507016 0.033 Uiso 1 1 calc R U . . .
C42 C 0.2935(2) 0.43611(18) 0.90299(13) 0.0255(5) Uani 1 1 d . . . . .
C33 C 0.4895(3) 0.05474(17) 0.70437(12) 0.0241(5) Uani 1 1 d . . . . .
C40 C 0.4009(2) 0.45180(17) 0.79594(12) 0.0234(5) Uani 1 1 d . . . . .
C21 C 0.7672(3) 0.39744(18) 0.61548(13) 0.0264(5) Uani 1 1 d . . . . .
H21 H 0.679630 0.415308 0.629957 0.032 Uiso 1 1 calc R U . . .
C1 C 0.7478(2) 0.63428(18) 0.71600(12) 0.0235(5) Uani 1 1 d . . . . .
H1A H 0.693249 0.687497 0.710050 0.028 Uiso 1 1 calc R U . . .
H1B H 0.682620 0.581059 0.721486 0.028 Uiso 1 1 calc R U . . .
C55 C 0.7159(2) 0.22008(17) 0.79616(13) 0.0246(5) Uani 1 1 d . . . . .
C54 C 0.8469(2) 0.25293(18) 0.81998(14) 0.0289(5) Uani 1 1 d . . . . .
C11 C 0.6813(3) 0.55385(18) 0.49735(13) 0.0260(5) Uani 1 1 d . . . . .
H11 H 0.703012 0.489951 0.494824 0.031 Uiso 1 1 calc R U . . .
C22 C 0.9918(2) 0.86389(17) 0.66786(13) 0.0240(5) Uani 1 1 d . . . . .
C15 C 0.6818(2) 0.71536(18) 0.56092(12) 0.0253(5) Uani 1 1 d . . . . .
H15 H 0.703184 0.762409 0.602335 0.030 Uiso 1 1 calc R U . . .
C47 C 0.2208(3) -0.02299(18) 0.92620(13) 0.0310(6) Uani 1 1 d . . . . .
C46 C 0.3587(3) -0.02032(17) 0.92287(12) 0.0293(6) Uani 1 1 d . . . . .
C37 C 0.3200(2) 0.15242(18) 0.68730(12) 0.0252(5) Uani 1 1 d . . . . .
C28 C 1.2425(2) 0.74757(18) 0.67297(13) 0.0271(5) Uani 1 1 d . . . . .
C13 C 0.5796(3) 0.6711(2) 0.44417(13) 0.0298(6) Uani 1 1 d . . . . .
H13 H 0.534676 0.688113 0.405111 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6114(3) 0.57795(19) 0.44087(13) 0.0299(6) Uani 1 1 d . . . . .
H12 H 0.585592 0.530627 0.400250 0.036 Uiso 1 1 calc R U . . .
C27 C 0.9544(3) 0.87437(19) 0.59998(13) 0.0301(6) Uani 1 1 d . . . . .
H27 H 0.958799 0.822415 0.561120 0.036 Uiso 1 1 calc R U . . .
C52 C 0.7711(3) 0.27106(18) 0.93865(14) 0.0306(6) Uani 1 1 d . . . . .
C53 C 0.8745(3) 0.27791(19) 0.89159(15) 0.0330(6) Uani 1 1 d . . . . .
C17 C 0.9959(3) 0.43950(19) 0.58733(14) 0.0299(5) Uani 1 1 d . . . . .
H17 H 1.065595 0.486076 0.582010 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4704(3) 0.00324(18) 0.63647(14) 0.0305(6) Uani 1 1 d . . . . .
C41 C 0.3310(3) 0.49122(17) 0.85442(13) 0.0260(5) Uani 1 1 d . . . . .
C35 C 0.3721(3) 0.02658(19) 0.59284(13) 0.0332(6) Uani 1 1 d . . . . .
C23 C 0.9865(3) 0.94183(19) 0.72350(14) 0.0335(6) Uani 1 1 d . . . . .
H23 H 1.012547 0.936289 0.770145 0.040 Uiso 1 1 calc R U . . .
C36 C 0.2961(3) 0.10128(19) 0.61944(13) 0.0301(6) Uani 1 1 d . . . . .
C20 C 0.7934(3) 0.30235(19) 0.60146(14) 0.0326(6) Uani 1 1 d . . . . .
H20 H 0.723686 0.255248 0.605703 0.039 Uiso 1 1 calc R U . . .
C19 C 0.9211(3) 0.27601(19) 0.58128(14) 0.0358(6) Uani 1 1 d . . . . .
H19 H 0.939360 0.210766 0.572510 0.043 Uiso 1 1 calc R U . . .
C2 C 0.7311(3) 0.75867(19) 0.85707(14) 0.0332(6) Uani 1 1 d . . . . .
C6 C 0.8721(3) 0.56364(19) 0.83598(13) 0.0283(5) Uani 1 1 d . . . . .
C30 C 1.2728(3) 0.7546(2) 0.59573(15) 0.0395(7) Uani 1 1 d . . . . .
H30A H 1.221289 0.702997 0.563457 0.059 Uiso 1 1 calc R U . . .
H30B H 1.369647 0.749430 0.587424 0.059 Uiso 1 1 calc R U . . .
H30C H 1.246639 0.815926 0.586999 0.059 Uiso 1 1 calc R U . . .
C29 C 1.3143(3) 0.8319(2) 0.72440(16) 0.0376(6) Uani 1 1 d . . . . .
H29A H 1.282106 0.891448 0.715289 0.056 Uiso 1 1 calc R U . . .
H29B H 1.412126 0.831739 0.717272 0.056 Uiso 1 1 calc R U . . .
H29C H 1.294597 0.826364 0.773466 0.056 Uiso 1 1 calc R U . . .
C26 C 0.9108(3) 0.9601(2) 0.58838(15) 0.0379(7) Uani 1 1 d . . . . .
H26 H 0.885389 0.966436 0.541823 0.045 Uiso 1 1 calc R U . . .
C18 C 1.0222(3) 0.3437(2) 0.57378(15) 0.0367(6) Uani 1 1 d . . . . .
H18 H 1.109627 0.325180 0.559421 0.044 Uiso 1 1 calc R U . . .
C25 C 0.9044(3) 1.0357(2) 0.64440(16) 0.0387(7) Uani 1 1 d . . . . .
H25 H 0.872805 1.093815 0.636546 0.046 Uiso 1 1 calc R U . . .
C9 C 0.9784(3) 0.5102(2) 0.78852(14) 0.0382(7) Uani 1 1 d . . . . .
H9A H 0.941615 0.489685 0.740019 0.057 Uiso 1 1 calc R U . . .
H9B H 1.001221 0.454530 0.807340 0.057 Uiso 1 1 calc R U . . .
H9C H 1.059937 0.552563 0.788011 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6980(3) 0.8337(2) 0.81341(18) 0.0460(8) Uani 1 1 d . . . . .
H5A H 0.781430 0.857853 0.793924 0.069 Uiso 1 1 calc R U . . .
H5B H 0.656332 0.886325 0.844133 0.069 Uiso 1 1 calc R U . . .
H5C H 0.635136 0.804715 0.774385 0.069 Uiso 1 1 calc R U . . .
B1 B 0.4468(3) 0.18835(18) 0.81704(13) 0.0194(5) Uani 1 1 d . . . . .
C8 C 0.9315(3) 0.5932(2) 0.91137(14) 0.0396(7) Uani 1 1 d . . . . .
H8A H 1.007853 0.640352 0.911816 0.059 Uiso 1 1 calc R U . . .
H8B H 0.962878 0.537360 0.927081 0.059 Uiso 1 1 calc R U . . .
H8C H 0.862014 0.620961 0.943536 0.059 Uiso 1 1 calc R U . . .
C31 C 1.2931(3) 0.6545(2) 0.68775(17) 0.0379(7) Uani 1 1 d . . . . .
H31A H 1.279520 0.651597 0.737854 0.057 Uiso 1 1 calc R U . . .
H31B H 1.389527 0.652125 0.677193 0.057 Uiso 1 1 calc R U . . .
H31C H 1.242432 0.600323 0.657633 0.057 Uiso 1 1 calc R U . . .
C3 C 0.8098(4) 0.8110(2) 0.92459(15) 0.0451(7) Uani 1 1 d . . . . .
H3A H 0.840739 0.764493 0.951106 0.068 Uiso 1 1 calc R U . . .
H3B H 0.750570 0.853442 0.954483 0.068 Uiso 1 1 calc R U . . .
H3C H 0.888094 0.848467 0.911053 0.068 Uiso 1 1 calc R U . . .
C24 C 0.9436(3) 1.0276(2) 0.71180(16) 0.0412(7) Uani 1 1 d . . . . .
H24 H 0.941316 1.080393 0.750144 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6014(4) 0.7075(3) 0.8785(2) 0.0548(9) Uani 1 1 d . . . . .
H4A H 0.554435 0.670796 0.835774 0.082 Uiso 1 1 calc R U . . .
H4B H 0.542271 0.754609 0.903437 0.082 Uiso 1 1 calc R U . . .
H4C H 0.624741 0.664633 0.909855 0.082 Uiso 1 1 calc R U . . .
C7 C 0.7449(3) 0.4972(2) 0.8332(2) 0.0544(10) Uani 1 1 d . . . . .
H7A H 0.674213 0.530770 0.861113 0.082 Uiso 1 1 calc R U . . .
H7B H 0.765354 0.441663 0.852904 0.082 Uiso 1 1 calc R U . . .
H7C H 0.713445 0.476317 0.783732 0.082 Uiso 1 1 calc R U . . .


_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
S1 P1 2.0678(9) . ?
S1 Si2 2.1940(8) . ?
P1 C1 1.803(2) . ?
P1 C2 1.866(3) . ?
P1 C6 1.868(2) . ?
Si1 O1 1.6381(18) . ?
Si1 C16 1.854(2) . ?
Si1 C10 1.867(2) . ?
Si1 C1 1.899(2) . ?
Si2 O1 1.6265(18) . ?
Si2 C22 1.855(2) . ?
Si2 C28 1.866(3) . ?
F10 C43 1.354(3) . ?
F7 C40 1.357(3) . ?
F6 C39 1.351(3) . ?
F11 C45 1.353(3) . ?
F16 C51 1.354(3) . ?
F20 C55 1.350(3) . ?
F15 C49 1.357(2) . ?
F1 C33 1.358(3) . ?
F5 C37 1.353(3) . ?
F19 C54 1.343(3) . ?
F9 C42 1.340(3) . ?
F8 C41 1.346(3) . ?
F14 C48 1.348(3) . ?
F4 C36 1.356(3) . ?
F12 C46 1.356(3) . ?
F2 C34 1.351(3) . ?
F3 C35 1.346(3) . ?
F18 C53 1.346(3) . ?
F13 C47 1.339(3) . ?
F17 C52 1.336(3) . ?
C38 C43 1.383(3) . ?
C38 C39 1.392(3) . ?
C38 B1 1.659(3) . ?
C16 C21 1.399(4) . ?
C16 C17 1.392(4) . ?
C44 C49 1.387(3) . ?
C44 C45 1.399(3) . ?
C44 B1 1.656(4) . ?
C49 C48 1.377(4) . ?
C51 C50 1.391(3) . ?
C51 C52 1.378(4) . ?
C43 C42 1.394(3) . ?
C32 C33 1.387(3) . ?
C32 C37 1.402(3) . ?
C32 B1 1.655(3) . ?
C39 C40 1.382(3) . ?
C50 C55 1.384(4) . ?
C50 B1 1.654(3) . ?
C10 C11 1.397(3) . ?
C10 C15 1.402(3) . ?
C45 C46 1.378(4) . ?
C48 C47 1.383(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C14 C13 1.385(4) . ?
C42 C41 1.374(4) . ?
C33 C34 1.372(4) . ?
C40 C41 1.369(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C55 C54 1.395(4) . ?
C54 C53 1.372(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(3) . ?
C22 C27 1.391(3) . ?
C22 C23 1.392(4) . ?
C15 H15 0.9500 . ?
C47 C46 1.367(4) . ?
C37 C36 1.375(4) . ?
C28 C30 1.535(4) . ?
C28 C29 1.536(4) . ?
C28 C31 1.537(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(4) . ?
C12 H12 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.391(4) . ?
C52 C53 1.381(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(4) . ?
C34 C35 1.381(4) . ?
C35 C36 1.371(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.378(4) . ?
C2 C5 1.541(4) . ?
C2 C3 1.544(4) . ?
C2 C4 1.536(5) . ?
C6 C9 1.541(4) . ?
C6 C8 1.529(3) . ?
C6 C7 1.524(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.376(4) . ?
C18 H18 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.378(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C24 H24 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
P1 S1 Si2 107.86(3) . . ?
C1 P1 S1 114.11(9) . . ?
C1 P1 C2 107.01(11) . . ?
C1 P1 C6 108.74(11) . . ?
C2 P1 S1 105.77(9) . . ?
C2 P1 C6 116.37(12) . . ?
C6 P1 S1 105.06(8) . . ?
O1 Si1 C16 108.87(10) . . ?
O1 Si1 C10 110.25(10) . . ?
O1 Si1 C1 106.42(10) . . ?
C16 Si1 C10 110.60(10) . . ?
C16 Si1 C1 113.90(11) . . ?
C10 Si1 C1 106.69(10) . . ?
O1 Si2 S1 109.26(7) . . ?
O1 Si2 C22 111.27(9) . . ?
O1 Si2 C28 111.02(11) . . ?
C22 Si2 S1 107.97(8) . . ?
C22 Si2 C28 112.77(11) . . ?
C28 Si2 S1 104.22(8) . . ?
Si2 O1 Si1 139.60(11) . . ?
C43 C38 C39 113.2(2) . . ?
C43 C38 B1 127.5(2) . . ?
C39 C38 B1 118.9(2) . . ?
C21 C16 Si1 120.71(18) . . ?
C17 C16 Si1 120.9(2) . . ?
C17 C16 C21 118.4(2) . . ?
C49 C44 C45 112.9(2) . . ?
C49 C44 B1 121.55(18) . . ?
C45 C44 B1 125.2(2) . . ?
F15 C49 C44 119.0(2) . . ?
F15 C49 C48 115.9(2) . . ?
C48 C49 C44 125.1(2) . . ?
F16 C51 C50 119.7(2) . . ?
F16 C51 C52 115.4(2) . . ?
C52 C51 C50 124.9(2) . . ?
F10 C43 C38 121.2(2) . . ?
F10 C43 C42 114.4(2) . . ?
C38 C43 C42 124.4(2) . . ?
C33 C32 C37 112.8(2) . . ?
C33 C32 B1 121.18(18) . . ?
C37 C32 B1 125.8(2) . . ?
F6 C39 C38 120.2(2) . . ?
F6 C39 C40 115.6(2) . . ?
C40 C39 C38 124.3(2) . . ?
C51 C50 B1 119.1(2) . . ?
C55 C50 C51 113.3(2) . . ?
C55 C50 B1 127.0(2) . . ?
C11 C10 Si1 121.22(17) . . ?
C11 C10 C15 118.2(2) . . ?
C15 C10 Si1 120.27(18) . . ?
F11 C45 C44 120.8(2) . . ?
F11 C45 C46 115.56(19) . . ?
C46 C45 C44 123.7(2) . . ?
F14 C48 C49 120.9(2) . . ?
F14 C48 C47 119.8(2) . . ?
C49 C48 C47 119.3(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(2) . . ?
F9 C42 C43 120.9(2) . . ?
F9 C42 C41 119.7(2) . . ?
C41 C42 C43 119.3(2) . . ?
F1 C33 C32 119.2(2) . . ?
F1 C33 C34 115.9(2) . . ?
C34 C33 C32 124.9(2) . . ?
F7 C40 C39 119.7(2) . . ?
F7 C40 C41 120.4(2) . . ?
C41 C40 C39 119.9(2) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.8(2) . . ?
C20 C21 H21 119.6 . . ?
P1 C1 Si1 124.60(13) . . ?
P1 C1 H1A 106.2 . . ?
P1 C1 H1B 106.2 . . ?
Si1 C1 H1A 106.2 . . ?
Si1 C1 H1B 106.2 . . ?
H1A C1 H1B 106.4 . . ?
F20 C55 C50 121.1(2) . . ?
F20 C55 C54 114.8(2) . . ?
C50 C55 C54 124.0(2) . . ?
F19 C54 C55 120.3(2) . . ?
F19 C54 C53 120.2(2) . . ?
C53 C54 C55 119.5(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11 119.6 . . ?
C27 C22 Si2 120.75(19) . . ?
C27 C22 C23 118.3(2) . . ?
C23 C22 Si2 120.90(17) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
F13 C47 C48 120.6(3) . . ?
F13 C47 C46 121.0(2) . . ?
C46 C47 C48 118.4(2) . . ?
F12 C46 C45 119.7(2) . . ?
F12 C46 C47 119.6(2) . . ?
C47 C46 C45 120.6(2) . . ?
F5 C37 C32 120.7(2) . . ?
F5 C37 C36 115.43(19) . . ?
C36 C37 C32 123.9(2) . . ?
C30 C28 Si2 106.78(16) . . ?
C30 C28 C29 110.3(2) . . ?
C30 C28 C31 109.1(2) . . ?
C29 C28 Si2 109.77(19) . . ?
C29 C28 C31 109.2(2) . . ?
C31 C28 Si2 111.65(18) . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.7(2) . . ?
C26 C27 H27 119.6 . . ?
F17 C52 C51 120.9(3) . . ?
F17 C52 C53 119.9(2) . . ?
C51 C52 C53 119.1(2) . . ?
F18 C53 C54 120.7(3) . . ?
F18 C53 C52 120.1(2) . . ?
C54 C53 C52 119.1(2) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
F2 C34 C33 120.9(2) . . ?
F2 C34 C35 119.4(2) . . ?
C33 C34 C35 119.7(2) . . ?
F8 C41 C42 120.7(2) . . ?
F8 C41 C40 120.4(2) . . ?
C40 C41 C42 118.9(2) . . ?
F3 C35 C34 120.9(3) . . ?
F3 C35 C36 120.9(2) . . ?
C36 C35 C34 118.2(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
F4 C36 C37 120.0(2) . . ?
F4 C36 C35 119.6(2) . . ?
C35 C36 C37 120.4(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.8 . . ?
C5 C2 P1 107.35(19) . . ?
C5 C2 C3 107.4(2) . . ?
C3 C2 P1 111.5(2) . . ?
C4 C2 P1 110.0(2) . . ?
C4 C2 C5 111.1(3) . . ?
C4 C2 C3 109.4(3) . . ?
C9 C6 P1 108.23(17) . . ?
C8 C6 P1 109.85(19) . . ?
C8 C6 C9 108.2(2) . . ?
C7 C6 P1 110.55(16) . . ?
C7 C6 C9 108.0(3) . . ?
C7 C6 C8 111.9(3) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C26 C25 H25 119.9 . . ?
C26 C25 C24 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C44 B1 C38 115.06(19) . . ?
C32 B1 C38 112.15(16) . . ?
C32 B1 C44 102.08(18) . . ?
C50 B1 C38 100.34(18) . . ?
C50 B1 C44 113.13(17) . . ?
C50 B1 C32 114.68(19) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 P1 C1 Si1 33.84(18) . . . . ?
S1 P1 C2 C5 71.3(2) . . . . ?
S1 P1 C2 C3 -46.1(2) . . . . ?
S1 P1 C2 C4 -167.7(2) . . . . ?
S1 P1 C6 C9 -53.79(18) . . . . ?
S1 P1 C6 C8 64.1(2) . . . . ?
S1 P1 C6 C7 -171.9(2) . . . . ?
S1 Si2 O1 Si1 39.89(16) . . . . ?
S1 Si2 C22 C27 -156.9(2) . . . . ?
S1 Si2 C22 C23 26.3(2) . . . . ?
S1 Si2 C28 C30 -179.25(17) . . . . ?
S1 Si2 C28 C29 -59.67(17) . . . . ?
S1 Si2 C28 C31 61.6(2) . . . . ?
Si1 C16 C21 C20 -179.71(18) . . . . ?
Si1 C16 C17 C18 179.2(2) . . . . ?
Si1 C10 C11 C12 -171.6(2) . . . . ?
Si1 C10 C15 C14 171.0(2) . . . . ?
Si2 C22 C27 C26 -177.9(2) . . . . ?
Si2 C22 C23 C24 177.5(2) . . . . ?
F10 C43 C42 F9 -1.4(3) . . . . ?
F10 C43 C42 C41 179.1(2) . . . . ?
F7 C40 C41 F8 0.5(4) . . . . ?
F7 C40 C41 C42 -178.1(2) . . . . ?
F6 C39 C40 F7 1.1(3) . . . . ?
F6 C39 C40 C41 -177.7(2) . . . . ?
F11 C45 C46 F12 0.1(3) . . . . ?
F11 C45 C46 C47 179.3(2) . . . . ?
F16 C51 C50 C55 177.56(19) . . . . ?
F16 C51 C50 B1 5.7(3) . . . . ?
F16 C51 C52 F17 2.0(3) . . . . ?
F16 C51 C52 C53 -177.1(2) . . . . ?
F20 C55 C54 F19 1.3(3) . . . . ?
F20 C55 C54 C53 -180.0(2) . . . . ?
F15 C49 C48 F14 -3.0(3) . . . . ?
F15 C49 C48 C47 177.6(2) . . . . ?
F1 C33 C34 F2 -1.8(4) . . . . ?
F1 C33 C34 C35 177.0(2) . . . . ?
F5 C37 C36 F4 -0.6(4) . . . . ?
F5 C37 C36 C35 178.9(2) . . . . ?
F19 C54 C53 F18 0.2(4) . . . . ?
F19 C54 C53 C52 178.0(2) . . . . ?
F9 C42 C41 F8 0.2(4) . . . . ?
F9 C42 C41 C40 178.8(2) . . . . ?
F14 C48 C47 F13 1.2(4) . . . . ?
F14 C48 C47 C46 179.7(2) . . . . ?
F2 C34 C35 F3 0.2(4) . . . . ?
F2 C34 C35 C36 178.7(2) . . . . ?
O1 Si1 C16 C21 167.79(17) . . . . ?
O1 Si1 C16 C17 -11.9(2) . . . . ?
O1 Si1 C10 C11 115.3(2) . . . . ?
O1 Si1 C10 C15 -58.5(2) . . . . ?
O1 Si1 C1 P1 -34.68(17) . . . . ?
O1 Si2 C22 C27 -37.0(3) . . . . ?
O1 Si2 C22 C23 146.2(2) . . . . ?
O1 Si2 C28 C30 63.2(2) . . . . ?
O1 Si2 C28 C29 -177.18(16) . . . . ?
O1 Si2 C28 C31 -56.0(2) . . . . ?
F3 C35 C36 F4 -0.6(4) . . . . ?
F3 C35 C36 C37 179.9(2) . . . . ?
F13 C47 C46 F12 0.2(4) . . . . ?
F13 C47 C46 C45 -179.1(2) . . . . ?
F17 C52 C53 F18 -2.0(4) . . . . ?
F17 C52 C53 C54 -179.8(2) . . . . ?
C38 C43 C42 F9 -179.6(2) . . . . ?
C38 C43 C42 C41 0.8(4) . . . . ?
C38 C39 C40 F7 -179.9(2) . . . . ?
C38 C39 C40 C41 1.3(4) . . . . ?
C16 Si1 O1 Si2 -132.20(15) . . . . ?
C16 Si1 C10 C11 -5.1(2) . . . . ?
C16 Si1 C10 C15 -179.0(2) . . . . ?
C16 Si1 C1 P1 85.27(18) . . . . ?
C16 C21 C20 C19 0.8(4) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C44 C49 C48 F14 178.0(2) . . . . ?
C44 C49 C48 C47 -1.4(4) . . . . ?
C44 C45 C46 F12 179.0(2) . . . . ?
C44 C45 C46 C47 -1.8(4) . . . . ?
C49 C44 C45 F11 178.4(2) . . . . ?
C49 C44 C45 C46 -0.4(3) . . . . ?
C49 C44 B1 C38 47.3(3) . . . . ?
C49 C44 B1 C32 -74.4(3) . . . . ?
C49 C44 B1 C50 161.8(2) . . . . ?
C49 C48 C47 F13 -179.4(2) . . . . ?
C49 C48 C47 C46 -0.9(4) . . . . ?
C51 C50 C55 F20 -178.81(19) . . . . ?
C51 C50 C55 C54 -0.2(3) . . . . ?
C51 C50 B1 C38 72.7(2) . . . . ?
C51 C50 B1 C44 -50.4(3) . . . . ?
C51 C50 B1 C32 -166.89(19) . . . . ?
C51 C52 C53 F18 177.0(2) . . . . ?
C51 C52 C53 C54 -0.8(4) . . . . ?
C43 C38 C39 F6 176.93(19) . . . . ?
C43 C38 C39 C40 -2.0(3) . . . . ?
C43 C38 B1 C44 21.9(3) . . . . ?
C43 C38 B1 C32 137.9(2) . . . . ?
C43 C38 B1 C50 -99.9(3) . . . . ?
C43 C42 C41 F8 179.7(2) . . . . ?
C43 C42 C41 C40 -1.6(4) . . . . ?
C32 C33 C34 F2 178.8(2) . . . . ?
C32 C33 C34 C35 -2.4(4) . . . . ?
C32 C37 C36 F4 -179.9(2) . . . . ?
C32 C37 C36 C35 -0.4(4) . . . . ?
C39 C38 C43 F10 -177.19(19) . . . . ?
C39 C38 C43 C42 0.9(3) . . . . ?
C39 C38 B1 C44 -165.67(19) . . . . ?
C39 C38 B1 C32 -49.6(3) . . . . ?
C39 C38 B1 C50 72.6(2) . . . . ?
C39 C40 C41 F8 179.3(2) . . . . ?
C39 C40 C41 C42 0.7(4) . . . . ?
C50 C51 C52 F17 -178.9(2) . . . . ?
C50 C51 C52 C53 2.1(4) . . . . ?
C50 C55 C54 F19 -177.5(2) . . . . ?
C50 C55 C54 C53 1.3(4) . . . . ?
C10 Si1 O1 Si2 106.30(16) . . . . ?
C10 Si1 C16 C21 -70.9(2) . . . . ?
C10 Si1 C16 C17 109.4(2) . . . . ?
C10 Si1 C1 P1 -152.40(15) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C45 C44 C49 F15 -176.9(2) . . . . ?
C45 C44 C49 C48 2.0(3) . . . . ?
C45 C44 B1 C38 -140.3(2) . . . . ?
C45 C44 B1 C32 98.0(2) . . . . ?
C45 C44 B1 C50 -25.8(3) . . . . ?
C48 C47 C46 F12 -178.3(2) . . . . ?
C48 C47 C46 C45 2.4(4) . . . . ?
C14 C13 C12 C11 -2.1(4) . . . . ?
C33 C32 C37 F5 178.9(2) . . . . ?
C33 C32 C37 C36 -1.9(4) . . . . ?
C33 C32 B1 C38 161.0(2) . . . . ?
C33 C32 B1 C44 -75.3(3) . . . . ?
C33 C32 B1 C50 47.4(3) . . . . ?
C33 C34 C35 F3 -178.6(2) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C21 C16 C17 C18 -0.5(4) . . . . ?
C21 C20 C19 C18 -1.1(4) . . . . ?
C1 P1 C2 C5 -50.7(2) . . . . ?
C1 P1 C2 C3 -168.1(2) . . . . ?
C1 P1 C2 C4 70.3(2) . . . . ?
C1 P1 C6 C9 68.8(2) . . . . ?
C1 P1 C6 C8 -173.33(19) . . . . ?
C1 P1 C6 C7 -49.4(3) . . . . ?
C1 Si1 O1 Si2 -9.04(17) . . . . ?
C1 Si1 C16 C21 49.2(2) . . . . ?
C1 Si1 C16 C17 -130.43(19) . . . . ?
C1 Si1 C10 C11 -129.5(2) . . . . ?
C1 Si1 C10 C15 56.7(2) . . . . ?
C55 C50 B1 C38 -97.9(2) . . . . ?
C55 C50 B1 C44 139.0(2) . . . . ?
C55 C50 B1 C32 22.4(3) . . . . ?
C55 C54 C53 F18 -178.6(2) . . . . ?
C55 C54 C53 C52 -0.8(4) . . . . ?
C11 C10 C15 C14 -3.0(4) . . . . ?
C22 Si2 O1 Si1 -79.24(17) . . . . ?
C22 Si2 C28 C30 -62.4(2) . . . . ?
C22 Si2 C28 C29 57.2(2) . . . . ?
C22 Si2 C28 C31 178.40(18) . . . . ?
C22 C27 C26 C25 0.1(5) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C15 C10 C11 C12 2.4(4) . . . . ?
C15 C14 C13 C12 1.5(4) . . . . ?
C37 C32 C33 F1 -176.1(2) . . . . ?
C37 C32 C33 C34 3.2(4) . . . . ?
C37 C32 B1 C38 -25.0(3) . . . . ?
C37 C32 B1 C44 98.7(3) . . . . ?
C37 C32 B1 C50 -138.6(2) . . . . ?
C28 Si2 O1 Si1 154.29(14) . . . . ?
C28 Si2 C22 C27 88.5(2) . . . . ?
C28 Si2 C22 C23 -88.3(2) . . . . ?
C13 C14 C15 C10 1.1(4) . . . . ?
C27 C22 C23 C24 0.7(4) . . . . ?
C27 C26 C25 C24 1.3(5) . . . . ?
C52 C51 C50 C55 -1.6(3) . . . . ?
C52 C51 C50 B1 -173.5(2) . . . . ?
C17 C16 C21 C20 0.0(3) . . . . ?
C34 C35 C36 F4 -179.1(2) . . . . ?
C34 C35 C36 C37 1.4(4) . . . . ?
C23 C22 C27 C26 -1.1(4) . . . . ?
C20 C19 C18 C17 0.6(4) . . . . ?
C2 P1 C1 Si1 150.47(15) . . . . ?
C2 P1 C6 C9 -170.37(18) . . . . ?
C2 P1 C6 C8 -52.5(2) . . . . ?
C2 P1 C6 C7 71.5(3) . . . . ?
C6 P1 C1 Si1 -83.06(18) . . . . ?
C6 P1 C2 C5 -172.47(19) . . . . ?
C6 P1 C2 C3 70.1(2) . . . . ?
C6 P1 C2 C4 -51.5(3) . . . . ?
C26 C25 C24 C23 -1.6(5) . . . . ?
B1 C38 C43 F10 -4.4(3) . . . . ?
B1 C38 C43 C42 173.8(2) . . . . ?
B1 C38 C39 F6 3.4(3) . . . . ?
B1 C38 C39 C40 -175.5(2) . . . . ?
B1 C44 C49 F15 -3.7(3) . . . . ?
B1 C44 C49 C48 175.3(2) . . . . ?
B1 C44 C45 F11 5.4(3) . . . . ?
B1 C44 C45 C46 -173.4(2) . . . . ?
B1 C32 C33 F1 -1.4(4) . . . . ?
B1 C32 C33 C34 178.0(2) . . . . ?
B1 C32 C37 F5 4.5(4) . . . . ?
B1 C32 C37 C36 -176.3(2) . . . . ?
B1 C50 C55 F20 -7.7(3) . . . . ?
B1 C50 C55 C54 171.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.145
_oxdiff_exptl_absorpt_empirical_full_min 0.097
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/pentane'
####################################################################### 
# 
# 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_nf_771_subl_thf_2_mp_abs_ana
_database_code_depnum_ccdc_archive 'CCDC 2107145'
loop_
_audit_author_name
_audit_author_address
'Jonathan O. Dr. Bauer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2021-07-14
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_chemical_formula_moiety         'C18 H2.5 B F14.5 O, 2(C4 H8 O)'
_chemical_formula_sum            'C26 H18.5 B F14.5 O3'
_chemical_formula_weight         665.236
_chemical_oxdiff_formula         C26H18.5BF14.5O3
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.2436(3)
_cell_length_b                   29.8297(7)
_cell_length_c                   9.9706(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.288(3)
_cell_angle_gamma                90
_cell_volume                     2651.94(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12818
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      32.5840
_cell_measurement_theta_min      2.2240
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       plate
_exptl_crystal_F_000             1337.404
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 5 0 0.0579
0 -5 3 0.1792
0 5 -3 0.1792
1 1 0 0.0392
-1 -1 0 0.0392
0 5 4 0.1894
-1 -5 -3 0.1489
-5 2 0 0.0357
2 -5 0 0.0457
0 1 0 0.0508
0 -1 0 0.0608
1 5 0 0.0304

_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.078
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 4.9999 0.0000 -0.0413 0.1302 0.0424
0.0000 -4.9999 3.0000 0.0172 -0.1913 0.1618
-0.0000 4.9999 -3.0000 -0.0172 0.1913 -0.1618
1.0000 1.0000 -0.0000 0.0830 -0.0009 0.0013
-1.0000 -1.0000 0.0000 -0.0830 0.0009 -0.0013
0.0000 5.0001 4.0000 0.1040 -0.0037 0.3006
-1.0000 -5.0001 -3.0000 -0.1627 -0.0017 -0.2285
-5.0000 1.9998 0.0000 -0.3665 0.1555 0.0446
2.0000 -4.9999 -0.0000 0.1174 -0.1527 -0.0484
-0.0000 1.0000 0.0000 0.0069 0.0215 0.0073
0.0000 -1.0000 -0.0000 -0.0069 -0.0215 -0.0073
1.0000 5.0000 -0.0000 0.1108 0.0852 0.0304

_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9948
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44425
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9948
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         32.62
_diffrn_reflns_theta_min         2.22
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  48.00   0.50    4.00    --    0.14  41.00 -22.78   74
  2  ω     -8.00  38.00   0.50    4.00    --    0.14  92.00-108.20   92
  3  ω    -15.00  13.00   0.50    4.00    --    0.14 102.00 116.06   56
  4  ω     -9.00  47.00   0.50    4.00    --    0.14  19.00 120.00  112
  5  ω    -16.00  22.00   0.50    4.00    --   32.00 -42.00 -56.94   76
  6  ω    -14.00  20.00   0.50    4.00    --   32.00 -46.00 -82.40   68
  7  ω    -46.00  -9.00   0.50    4.00    --    0.14 -49.00-163.07   74
  8  ω    -22.00  15.00   0.50    4.00    --   24.00 -49.00-139.21   74
  9  ω    -13.00  15.00   0.50    4.00    --    0.14-101.00 147.51   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0760829000
_diffrn_orient_matrix_UB_12      0.0069489000
_diffrn_orient_matrix_UB_13      0.0173024000
_diffrn_orient_matrix_UB_21      -0.0224780000
_diffrn_orient_matrix_UB_22      0.0215429000
_diffrn_orient_matrix_UB_23      -0.0278623000
_diffrn_orient_matrix_UB_31      -0.0060145000
_diffrn_orient_matrix_UB_32      0.0072755000
_diffrn_orient_matrix_UB_33      0.0660437000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              45
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                7025
_reflns_number_total             9629
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.6516
_refine_diff_density_min         -0.5345
_refine_diff_density_rms         0.0749
_refine_ls_d_res_high            0.6593
_refine_ls_d_res_low             9.1537
_refine_ls_goodness_of_fit_ref   1.0261
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     436
_refine_ls_number_reflns         9629
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.0228
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+0.7346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1263
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C24a-C23 \\sim C24b-C23 \\sim C25-C24a \\sim C25-C24b \\sim C26-C25
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C21b \\sim C21a \\sim C20b \\sim C20a: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C24b \\sim C24a \\sim C25: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
4. Others
 Fixed Sof: F3(0.9) F8(0.8) F13(0.8) H10(0.2) H16(0.2) H19a(0.75) H19b(0.75)
 H19c(0.25) H19d(0.25) H4(0.1) H22a(0.75) H22b(0.75) H22c(0.25) H22d(0.25)
 C20a(0.75) H20a(0.75) H20b(0.75) C21a(0.75) H21a(0.75) H21b(0.75) C21b(0.25)
 H21c(0.25) H21d(0.25) C20b(0.25) H20c(0.25) H20d(0.25) H23a(0.75) H23b(0.75)
 H23c(0.25) H23d(0.25) H25a(0.75) H25b(0.75) H25c(0.25) H25d(0.25) H24c(0.25)
 H24d(0.25) C24a(0.78) C24b(0.22) H23a(0.78) H23b(0.78) H23c(0.22) H23d(0.22)
 H25a(0.78) H25b(0.78) H25c(0.22) H25d(0.22) H24a(0.78) H24b(0.78) H24c(0.22)
 H24d(0.22)
5.a Free rotating group:
 O1(H1a,H1b)
5.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C19(H19c,H19d), C22(H22a,H22b), C22(H22c,H22d), C20a(H20a,
 H20b), C21a(H21a,H21b), C21b(H21c,H21d), C20b(H20c,H20d), C26(H26a,H26b),
 C23(H23a,H23b), C23(H23c,H23d), C25(H25a,H25b), C25(H25c,H25d), C24a(H24a,
 H24b), C24b(H24c,H24d)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C16(H16), C4(H4)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
F6 F 0.37975(10) 0.55894(3) 0.27789(8) 0.03319(18) Uani 1.000000 . . .
F11 F 0.78774(10) 0.64474(3) 0.08104(9) 0.03663(19) Uani 1.000000 . . .
F5 F 0.57957(10) 0.54387(3) 0.09515(9) 0.03596(19) Uani 1.000000 . . .
F1 F 0.85499(9) 0.63505(3) 0.46338(9) 0.03527(18) Uani 1.000000 . . .
F10 F 0.42353(10) 0.67898(3) -0.02135(9) 0.03667(19) Uani 1.000000 . . .
F15 F 0.50791(11) 0.72314(3) 0.34227(10) 0.0400(2) Uani 1.000000 . . .
O1 O 0.54062(10) 0.63604(3) 0.39638(9) 0.02322(16) Uani 1.000000 . . .
H1a H 0.5559(15) 0.6124(3) 0.4492(14) 0.0348(2) Uiso 1.000000 G . .
H1b H 0.4520(8) 0.6454(5) 0.3982(16) 0.0348(2) Uiso 1.000000 G . .
F9 F 0.14934(11) 0.66247(3) -0.17423(9) 0.0454(2) Uani 1.000000 . . .
F7 F 0.10493(11) 0.54212(4) 0.11694(10) 0.0462(2) Uani 1.000000 . . .
F12 F 0.90967(11) 0.72125(3) 0.03233(11) 0.0464(2) Uani 1.000000 . . .
F14 F 0.63119(12) 0.79952(3) 0.29121(11) 0.0485(2) Uani 1.000000 . . .
O2 O 0.27812(11) 0.65668(3) 0.41659(9) 0.02951(19) Uani 1.000000 . . .
F2 F 1.07600(10) 0.57504(4) 0.51689(11) 0.0500(3) Uani 1.000000 . . .
F4 F 0.80464(13) 0.48568(3) 0.14731(12) 0.0531(3) Uani 1.000000 . . .
O3 O 0.58346(11) 0.57037(3) 0.56262(10) 0.0326(2) Uani 1.000000 . . .
F3 F 1.05569(13) 0.50012(4) 0.35996(14) 0.0553(3) Uani 0.900000 . . 1
F8 F -0.01365(12) 0.59385(5) -0.10816(12) 0.0452(3) Uani 0.800000 . . 1
F13 F 0.83623(15) 0.79955(4) 0.13987(15) 0.0517(3) Uani 0.800000 . . 1
C1 C 0.70407(13) 0.59252(4) 0.27774(12) 0.0229(2) Uani 1.000000 . . .
C7 C 0.41595(13) 0.62054(4) 0.14046(12) 0.0220(2) Uani 1.000000 . . .
C13 C 0.64690(13) 0.67941(4) 0.22053(12) 0.0234(2) Uani 1.000000 . . .
C8 C 0.32582(14) 0.58588(4) 0.16683(12) 0.0253(2) Uani 1.000000 . . .
C14 C 0.74766(15) 0.68205(4) 0.13919(13) 0.0267(2) Uani 1.000000 . . .
C12 C 0.34982(14) 0.64512(4) 0.02139(12) 0.0257(2) Uani 1.000000 . . .
C6 C 0.69928(15) 0.55348(4) 0.20129(13) 0.0276(2) Uani 1.000000 . . .
C2 C 0.83568(14) 0.59804(4) 0.38279(14) 0.0276(2) Uani 1.000000 . . .
C18 C 0.61076(15) 0.72062(4) 0.26802(14) 0.0283(2) Uani 1.000000 . . .
C11 C 0.20632(16) 0.63693(5) -0.06140(13) 0.0309(3) Uani 1.000000 . . .
C10 C 0.12250(15) 0.60259(5) -0.02909(14) 0.0336(3) Uani 1.000000 . . .
H10 H 0.02407(15) 0.59682(5) -0.08529(14) 0.0403(3) Uiso 0.200000 R . 2
C9 C 0.18361(15) 0.57663(5) 0.08628(14) 0.0318(3) Uani 1.000000 . . .
C15 C 0.81044(15) 0.72171(5) 0.10974(15) 0.0323(3) Uani 1.000000 . . .
C3 C 0.95328(15) 0.56769(5) 0.41189(16) 0.0354(3) Uani 1.000000 . . .
C17 C 0.67160(17) 0.76093(4) 0.24060(15) 0.0341(3) Uani 1.000000 . . .
C16 C 0.77269(17) 0.76158(5) 0.16195(16) 0.0369(3) Uani 1.000000 . . .
H16 H 0.81610(17) 0.78901(5) 0.14366(16) 0.0443(4) Uiso 0.200000 R . 2
C19 C 0.16669(16) 0.68175(5) 0.31606(15) 0.0336(3) Uani 1.000000 . . .
H19a H 0.21140(16) 0.69479(5) 0.24491(15) 0.0403(3) Uiso 0.750000 R . 1
H19b H 0.08294(16) 0.66187(5) 0.26890(15) 0.0403(3) Uiso 0.750000 R . 1
H19c H 0.19625(16) 0.68531(5) 0.22817(15) 0.0403(3) Uiso 0.250000 R . 2
H19d H 0.06782(16) 0.66671(5) 0.29596(15) 0.0403(3) Uiso 0.250000 R . 2
C5 C 0.81563(18) 0.52246(4) 0.22688(17) 0.0362(3) Uani 1.000000 . . .
C4 C 0.94223(17) 0.52955(5) 0.33269(18) 0.0392(3) Uani 1.000000 . . .
H4 H 1.02157(17) 0.50829(5) 0.35110(18) 0.0470(4) Uiso 0.100000 R . 2
C23 C 0.70570(17) 0.57984(6) 0.68598(14) 0.0395(3) Uani 1.000000 D . .
C26 C 0.45353(18) 0.55453(6) 0.60564(16) 0.0403(3) Uani 1.000000 D . .
H26a H 0.36137(18) 0.57009(6) 0.55316(16) 0.0484(4) Uiso 1.000000 R . .
H26b H 0.43988(18) 0.52185(6) 0.58996(16) 0.0484(4) Uiso 1.000000 R . .
C22 C 0.2836(2) 0.67347(6) 0.55344(15) 0.0425(4) Uani 1.000000 . . .
H22a H 0.2153(2) 0.65630(6) 0.59577(15) 0.0510(4) Uiso 0.750000 R . 1
H22b H 0.3867(2) 0.67162(6) 0.61511(15) 0.0510(4) Uiso 0.750000 R . 1
H22c H 0.2444(2) 0.65051(6) 0.60642(15) 0.0510(4) Uiso 0.250000 R . 2
H22d H 0.3887(2) 0.68008(6) 0.60422(15) 0.0510(4) Uiso 0.250000 R . 2
B1 B 0.57583(15) 0.63171(4) 0.25329(13) 0.0212(2) Uani 1.000000 . . .
C20a C 0.1105(3) 0.71834(10) 0.3929(4) 0.0364(6) Uani 0.750000 . U 1
H20a H 0.1001(3) 0.74703(10) 0.3413(4) 0.0437(7) Uiso 0.750000 R . 1
H20b H 0.0128(3) 0.71030(10) 0.4095(4) 0.0437(7) Uiso 0.750000 R . 1
C25 C 0.4872(2) 0.56532(8) 0.75866(17) 0.0549(5) Uani 1.000000 D U .
C21a C 0.2340(5) 0.72116(17) 0.5296(5) 0.0417(8) Uani 0.750000 . U 1
H21a H 0.1941(5) 0.73246(17) 0.6062(5) 0.0501(9) Uiso 0.750000 R . 1
H21b H 0.3172(5) 0.74074(17) 0.5202(5) 0.0501(9) Uiso 0.750000 R . 1
C24a C 0.6578(2) 0.56323(8) 0.80851(19) 0.0417(5) Uani 0.780000 D U 1
C24b C 0.6265(7) 0.5877(3) 0.7935(6) 0.0443(16) Uani 0.220000 D U 2
C21b C 0.1910(15) 0.7153(5) 0.5411(16) 0.046(3) Uani 0.250000 . U 2
H21c H 0.0958(15) 0.7095(5) 0.5659(16) 0.056(3) Uiso 0.250000 R . 2
H21d H 0.2465(15) 0.7393(5) 0.6020(16) 0.056(3) Uiso 0.250000 R . 2
C20b C 0.1619(11) 0.7280(3) 0.3877(10) 0.0377(17) Uani 0.250000 . U 2
H20c H 0.2408(11) 0.7484(3) 0.3726(10) 0.045(2) Uiso 0.250000 R . 2
H20d H 0.0629(11) 0.7426(3) 0.3529(10) 0.045(2) Uiso 0.250000 R . 2
H23a H 0.79845(17) 0.56438(6) 0.67967(14) 0.0474(4) Uiso 0.780000 R . 1
H23b H 0.72568(17) 0.61247(6) 0.69437(14) 0.0474(4) Uiso 0.780000 R . 1
H23c H 0.77506(17) 0.55404(6) 0.71013(14) 0.0474(4) Uiso 0.220000 R . 2
H23d H 0.76294(17) 0.60671(6) 0.67206(14) 0.0474(4) Uiso 0.220000 R . 2
H25a H 0.4501(2) 0.59557(8) 0.77345(17) 0.0658(6) Uiso 0.780000 R . 1
H25b H 0.4407(2) 0.54303(8) 0.80797(17) 0.0658(6) Uiso 0.780000 R . 1
H25c H 0.4079(2) 0.58478(8) 0.77731(17) 0.0658(6) Uiso 0.220000 R . 2
H25d H 0.4927(2) 0.53749(8) 0.81384(17) 0.0658(6) Uiso 0.220000 R . 2
H24a H 0.6928(2) 0.53216(8) 0.83256(19) 0.0501(5) Uiso 0.780000 R . 1
H24b H 0.6963(2) 0.58275(8) 0.89046(19) 0.0501(5) Uiso 0.780000 R . 1
H24c H 0.6881(7) 0.5766(3) 0.8842(6) 0.0532(19) Uiso 0.220000 R . 2
H24d H 0.6103(7) 0.6202(3) 0.8022(6) 0.0532(19) Uiso 0.220000 R . 2


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
F6 C8 1.3525(14) . ?
F11 C14 1.3508(15) . ?
F5 C6 1.3449(16) . ?
F1 C2 1.3493(16) . ?
F10 C12 1.3488(14) . ?
F15 C18 1.3522(16) . ?
O1 B1 1.5502(15) . ?
F9 C11 1.3457(15) . ?
F7 C9 1.3414(16) . ?
F12 C15 1.3456(16) . ?
F14 C17 1.3486(16) . ?
O2 C19 1.4423(16) . ?
O2 C22 1.4418(17) . ?
F2 C3 1.3435(18) . ?
F4 C5 1.3420(17) . ?
O3 C23 1.4617(18) . ?
O3 C26 1.4566(18) . ?
F3 C4 1.3394(16) . ?
F8 C10 1.3229(16) . ?
F13 C16 1.3208(16) . ?
C1 C6 1.3863(17) . ?
C1 C2 1.3901(18) . ?
C1 B1 1.6365(17) . ?
C7 C8 1.3955(16) . ?
C7 C12 1.3921(17) . ?
C7 B1 1.6383(18) . ?
C13 C14 1.3891(17) . ?
C13 C18 1.3895(17) . ?
C13 B1 1.6359(17) . ?
C8 C9 1.3757(18) . ?
C14 C15 1.3831(17) . ?
C12 C11 1.3868(18) . ?
C6 C5 1.3903(19) . ?
C2 C3 1.3854(18) . ?
C18 C17 1.3849(18) . ?
C11 C10 1.373(2) . ?
C10 C9 1.378(2) . ?
C15 C16 1.379(2) . ?
C3 C4 1.373(2) . ?
C17 C16 1.369(2) . ?
C19 C20a 1.502(3) . ?
C19 C20b 1.561(9) . ?
C5 C4 1.370(3) . ?
C23 C24a 1.490(2) . ?
C23 C24b 1.468(5) . ?
C26 C25 1.509(2) . ?
C22 C21a 1.494(6) . ?
C22 C21b 1.501(15) . ?
C20a C21a 1.532(6) . ?
C25 C24a 1.525(3) . ?
C25 C24b 1.409(5) . ?
C21b C20b 1.529(18) . ?

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
C22 O2 C19 108.55(10) . . ?
C26 O3 C23 109.24(10) . . ?
C2 C1 C6 114.11(11) . . ?
B1 C1 C6 126.96(11) . . ?
B1 C1 C2 118.90(10) . . ?
C12 C7 C8 113.65(11) . . ?
B1 C7 C8 119.77(10) . . ?
B1 C7 C12 126.32(10) . . ?
C18 C13 C14 114.04(11) . . ?
B1 C13 C14 122.15(10) . . ?
B1 C13 C18 123.80(11) . . ?
C7 C8 F6 119.01(11) . . ?
C9 C8 F6 116.62(11) . . ?
C9 C8 C7 124.37(12) . . ?
C13 C14 F11 120.40(11) . . ?
C15 C14 F11 115.82(11) . . ?
C15 C14 C13 123.77(12) . . ?
C7 C12 F10 121.27(11) . . ?
C11 C12 F10 115.30(11) . . ?
C11 C12 C7 123.43(12) . . ?
C1 C6 F5 120.79(11) . . ?
C5 C6 F5 116.03(12) . . ?
C5 C6 C1 123.18(13) . . ?
C1 C2 F1 119.85(11) . . ?
C3 C2 F1 115.89(12) . . ?
C3 C2 C1 124.26(13) . . ?
C13 C18 F15 120.17(11) . . ?
C17 C18 F15 116.15(12) . . ?
C17 C18 C13 123.66(13) . . ?
C12 C11 F9 120.00(13) . . ?
C10 C11 F9 119.86(12) . . ?
C10 C11 C12 120.14(12) . . ?
C11 C10 F8 120.94(14) . . ?
C9 C10 F8 120.19(14) . . ?
C9 C10 C11 118.86(12) . . ?
C8 C9 F7 120.86(13) . . ?
C10 C9 F7 119.60(12) . . ?
C10 C9 C8 119.53(12) . . ?
C14 C15 F12 120.04(13) . . ?
C16 C15 F12 120.26(12) . . ?
C16 C15 C14 119.69(13) . . ?
C2 C3 F2 120.74(14) . . ?
C4 C3 F2 120.19(13) . . ?
C4 C3 C2 119.06(14) . . ?
C18 C17 F14 120.01(14) . . ?
C16 C17 F14 120.04(12) . . ?
C16 C17 C18 119.95(13) . . ?
C15 C16 F13 120.57(15) . . ?
C17 C16 F13 120.53(15) . . ?
C17 C16 C15 118.87(12) . . ?
C20a C19 O2 107.57(16) . . ?
C20b C19 O2 104.0(4) . . ?
C20b C19 C20a 21.3(3) . . ?
C6 C5 F4 120.08(15) . . ?
C4 C5 F4 119.84(13) . . ?
C4 C5 C6 120.07(13) . . ?
C3 C4 F3 119.38(16) . . ?
C5 C4 F3 121.30(15) . . ?
C5 C4 C3 119.32(12) . . ?
C24a C23 O3 107.14(13) . . ?
C24b C23 O3 102.8(3) . . ?
C24b C23 C24a 30.7(3) . . ?
C25 C26 O3 105.20(13) . . ?
C21a C22 O2 104.3(2) . . ?
C21b C22 O2 109.6(6) . . ?
C21b C22 C21a 18.2(5) . . ?
C1 B1 O1 104.01(9) . . ?
C7 B1 O1 106.18(9) . . ?
C7 B1 C1 116.35(10) . . ?
C13 B1 O1 107.70(9) . . ?
C13 B1 C1 109.74(9) . . ?
C13 B1 C7 112.14(9) . . ?
C21a C20a C19 102.5(3) . . ?
C24a C25 C26 103.92(14) . . ?
C24b C25 C26 106.4(2) . . ?
C24b C25 C24a 30.7(3) . . ?
C20a C21a C22 102.4(3) . . ?
C25 C24a C23 102.98(14) . . ?
C25 C24b C23 110.1(4) . . ?
C20b C21b C22 103.5(9) . . ?
C21b C20b C19 102.7(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F6 C8 C7 C12 178.34(11) . . . . ?
F6 C8 C7 B1 -7.18(13) . . . . ?
F6 C8 C9 F7 -0.86(13) . . . . ?
F6 C8 C9 C10 -179.48(11) . . . . ?
F11 C14 C13 C18 -177.13(12) . . . . ?
F11 C14 C13 B1 1.63(15) . . . . ?
F11 C14 C15 F12 -2.69(14) . . . . ?
F11 C14 C15 C16 178.36(12) . . . . ?
F5 C6 C1 C2 -179.23(11) . . . . ?
F5 C6 C1 B1 -1.05(14) . . . . ?
F5 C6 C5 F4 0.30(12) . . . . ?
F5 C6 C5 C4 179.80(11) . . . . ?
F1 C2 C1 C6 179.06(11) . . . . ?
F1 C2 C1 B1 0.73(13) . . . . ?
F1 C2 C3 F2 1.61(13) . . . . ?
F1 C2 C3 C4 -179.09(11) . . . . ?
F10 C12 C7 C8 -178.03(12) . . . . ?
F10 C12 C7 B1 7.92(15) . . . . ?
F10 C12 C11 F9 -0.93(13) . . . . ?
F10 C12 C11 C10 178.61(11) . . . . ?
F15 C18 C13 C14 176.54(12) . . . . ?
F15 C18 C13 B1 -2.20(15) . . . . ?
F15 C18 C17 F14 2.20(14) . . . . ?
F15 C18 C17 C16 -177.74(12) . . . . ?
O1 B1 C1 C6 125.16(9) . . . . ?
O1 B1 C1 C2 -56.73(10) . . . . ?
O1 B1 C7 C8 -50.47(11) . . . . ?
O1 B1 C7 C12 123.26(9) . . . . ?
O1 B1 C13 C14 151.17(9) . . . . ?
O1 B1 C13 C18 -30.20(12) . . . . ?
F9 C11 C12 C7 179.28(11) . . . . ?
F9 C11 C10 F8 0.63(15) . . . . ?
F9 C11 C10 C9 179.45(13) . . . . ?
F7 C9 C8 C7 178.71(11) . . . . ?
F7 C9 C10 F8 0.80(15) . . . . ?
F7 C9 C10 C11 -178.03(13) . . . . ?
F12 C15 C14 C13 178.62(12) . . . . ?
F12 C15 C16 F13 -1.81(16) . . . . ?
F12 C15 C16 C17 -179.87(13) . . . . ?
F14 C17 C18 C13 -179.65(12) . . . . ?
F14 C17 C16 F13 2.89(16) . . . . ?
F14 C17 C16 C15 -179.06(13) . . . . ?
O2 C19 C20a C21a 18.3(2) . . . . ?
O2 C19 C20b C21b -34.3(5) . . . . ?
O2 C22 C21a C20a 37.92(19) . . . . ?
O2 C22 C21b C20b -13.2(4) . . . . ?
F2 C3 C2 C1 -178.85(11) . . . . ?
F2 C3 C4 F3 -0.90(14) . . . . ?
F2 C3 C4 C5 179.42(12) . . . . ?
F4 C5 C6 C1 -178.89(11) . . . . ?
F4 C5 C4 F3 -0.79(15) . . . . ?
F4 C5 C4 C3 178.88(12) . . . . ?
O3 C23 C24a C25 -26.09(15) . . . . ?
O3 C23 C24b C25 25.2(2) . . . . ?
O3 C26 C25 C24a -29.38(15) . . . . ?
O3 C26 C25 C24b 2.3(4) . . . . ?
F3 C4 C3 C2 179.79(12) . . . . ?
F3 C4 C5 C6 179.71(12) . . . . ?
F8 C10 C11 C12 -178.91(13) . . . . ?
F8 C10 C9 C8 179.44(13) . . . . ?
F13 C16 C15 C14 177.13(14) . . . . ?
F13 C16 C17 C18 -177.17(14) . . . . ?
C1 C6 C5 C4 0.61(14) . . . . ?
C1 C2 C3 C4 0.45(15) . . . . ?
C1 B1 C7 C8 64.69(11) . . . . ?
C1 B1 C7 C12 -121.59(11) . . . . ?
C1 B1 C13 C14 38.56(12) . . . . ?
C1 B1 C13 C18 -142.81(10) . . . . ?
C7 C8 C9 C10 0.09(15) . . . . ?
C7 C12 C11 C10 -1.19(15) . . . . ?
C7 B1 C13 C14 -92.36(11) . . . . ?
C7 B1 C13 C18 86.27(11) . . . . ?
C13 C14 C15 C16 -0.32(16) . . . . ?
C13 C18 C17 C16 0.42(16) . . . . ?
C8 C9 C10 C11 0.60(15) . . . . ?
C14 C15 C16 C17 -0.93(16) . . . . ?
C12 C11 C10 C9 -0.08(15) . . . . ?
C6 C5 C4 C3 -0.62(15) . . . . ?
C2 C3 C4 C5 0.12(15) . . . . ?
C18 C17 C16 C15 0.88(16) . . . . ?
C19 C20a C21a C22 -34.0(2) . . . . ?
C19 C20b C21b C22 28.4(6) . . . . ?
C23 C24a C25 C26 33.86(18) . . . . ?
C23 C24a C25 C24b -64.8(5) . . . . ?
C23 C24b C25 C26 -17.4(6) . . . . ?
C23 C24b C25 C24a 72.4(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.668
_oxdiff_exptl_absorpt_empirical_full_min 0.573
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C26 C25 1 1
C25 C24a 1 1
C25 C24b 1 1
C24a C23 1 1
C24b C23 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0050 1.4803 0.0402 0.0708

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C20a C21a 0.0400
C20a C21b 0.0400
C20a C20b 0.0400
C25 C24a 0.0100
C25 C24b 0.0100
C21a C21b 0.0400
C21a C20b 0.0400
C24a C24b 0.0100
C21b C20b 0.0400

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane/tetrahydrofuran'
