# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_exp_1521_ph3sif2-iprnhc+
_database_code_depnum_ccdc_archive 'CCDC 2240916'
loop_
_audit_author_name
_audit_author_address
'Jan Gnidovec'
;Jozef Stefan Institute
Slovenia
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2022-12-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_version_number            2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H37 N2, C18 H15 F2 Si'
_chemical_formula_sum            'C45 H52 F2 N2 Si'
_chemical_formula_weight         686.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C45 H52 N2 Si F2'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4227(3)
_cell_length_b                   18.0014(3)
_cell_length_c                   18.7170(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.699(3)
_cell_angle_gamma                90
_cell_volume                     3964.67(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25032
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.3300
_cell_measurement_theta_min      3.4880
_shelx_estimated_absorpt_T_max   0.697
_shelx_estimated_absorpt_T_min   0.501
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 7 -5 0.2788
-6 -6 7 0.3331
3 0 -12 0.4791
-5 9 0 0.1262
4 -9 0 0.3137
2 -3 9 0.3418
-2 3 -10 0.3590
3 -8 5 0.2628
4 -7 5 0.2668
-6 -7 1 0.3133
4 -10 -3 0.4383
3 8 6 0.1433
4 -5 -11 0.5156
7 4 -7 0.2702
3 -7 6 0.2466

_exptl_crystal_size_max          0.948
_exptl_crystal_size_mid          0.565
_exptl_crystal_size_min          0.459
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
6.5499 6.5174 -5.1338 -0.3584 -0.0274 0.9332
-6.4256 -5.8273 7.0332 0.5201 0.0403 -0.8532
2.5283 -0.3674 -12.1449 -0.9959 -0.0790 0.0431
-5.1095 8.6252 -0.2061 0.0789 -0.9947 -0.0661
4.4120 -9.4650 0.2999 -0.0791 0.9957 -0.0483
2.3769 -2.9455 9.4707 0.7379 0.6314 0.2386
-2.1572 3.2539 -9.5850 -0.7442 -0.6368 -0.2015
3.4127 -8.0266 5.1641 0.3332 0.9429 0.0046
4.0926 -7.1385 5.0306 0.3307 0.9362 0.1191
-6.0974 -7.3630 0.9161 0.0056 0.0127 -0.9999
4.4098 -9.6947 -3.3708 -0.3804 0.9170 -0.1199
2.7669 8.4392 5.5653 0.5374 -0.1909 0.8214
3.5812 -4.7944 -10.8890 -0.9409 0.3326 -0.0648
7.3184 3.7707 -6.6338 -0.5100 0.1792 0.8413
3.0936 -7.3889 6.2649 0.4298 0.9026 0.0236

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41128
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.300
_diffrn_reflns_theta_min         3.499
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -15.00   1.00   12.57    --  -41.52 -57.00  90.00   97
  2  ω    -68.00  29.00   1.00   12.57    --  -41.52  57.00-120.00   97
  3  ω    -21.00  73.00   1.00   12.57    --   41.52 -77.00   0.00   94
  4  ω     33.00 131.00   1.00   50.31    --  103.04 -61.00 120.00   98
  5  ω     75.00 173.00   1.00   50.31    --  103.04  61.00 150.00   98
  6  ω     75.00 173.00   1.00   50.31    --  103.04  61.00 -90.00   98
  7  ω     32.00 127.00   1.00   50.31    --  103.04 -45.00  30.00   95
  8  ω    103.00 177.00   1.00   50.31    --  103.04  77.00 120.00   74
  9  ω   -112.00 -71.00   1.00   12.57    --  -41.52 -57.00 -30.00   41
 10  ω   -112.00 -15.00   1.00   12.57    --  -41.52 -57.00-120.00   97
 11  ω     -7.00  28.00   1.00    1.00    --  -41.77  77.00 -30.00   35
 12  ω     43.00  69.00   1.00    1.00    --   41.77 -77.00-180.00   26
 13  ω     72.00 128.00   1.00   34.45    --  103.04 -80.00 163.32   56
 14  ω     81.00 166.00   1.00   34.45    --  103.04  45.00-120.00   85
 15  ω     96.00 122.00   1.00   34.45    --  103.04  61.00-180.00   26
 16  ω     85.00 110.00   1.00   34.45    --  103.04 -80.00-149.94   25
 17  ω    134.00 174.00   1.00   34.45    --  103.04  77.00  90.00   40
 18  ω     33.00 104.00   1.00   34.45    --  103.04 -80.00 -58.64   71
 19  ω     79.00 104.00   1.00   34.45    --  103.04 -78.00-112.59   25
 20  ω    111.00 163.00   1.00   34.45    --  103.04  77.00-180.00   52
 21  ω     75.00 111.00   1.00   34.45    --  103.04 -80.00  87.79   36
 22  ω     78.00 104.00   1.00   34.45    --  103.04 -80.00 -26.64   26
 23  ω     73.00  99.00   1.00   34.45    --  103.04 -80.00-165.42   26
 24  ω     38.00 115.00   1.00   34.45    --  103.04 -80.00  21.68   77
 25  ω    -45.00 -20.00   1.00    1.00    --  -41.77  69.00 165.00   25
 26  ω     21.00  58.00   1.00    1.00    --   41.77  57.00-120.00   37
 27  ω    110.00 136.00   1.00   34.45    --  103.04  77.00-150.00   26
 28  ω    127.00 153.00   1.00   34.45    --  103.04  77.00-120.00   26
 29  ω     51.00  77.00   1.00   34.45    --  103.04 -77.00  90.00   26
 30  ω     58.00 103.00   1.00   34.45    --  103.04 -80.00 -91.05   45
 31  ω    -45.00 -20.00   1.00    1.00    --  -41.77  69.00 165.00   25
 32  ω     70.00  96.00   1.00   34.45    --  103.04 -79.00 123.99   26
 33  ω     78.00 104.00   1.00   34.45    --  103.04  69.00 164.00   26
 34  ω     93.00 119.00   1.00   34.45    --  103.04 -80.00 124.57   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0012063000
_diffrn_orient_matrix_UB_12      0.0103737000
_diffrn_orient_matrix_UB_13      0.0814400000
_diffrn_orient_matrix_UB_21      0.0817766000
_diffrn_orient_matrix_UB_22      -0.0662696000
_diffrn_orient_matrix_UB_23      0.0255324000
_diffrn_orient_matrix_UB_31      0.1021385000
_diffrn_orient_matrix_UB_32      0.0532225000
_diffrn_orient_matrix_UB_33      0.0161072000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6558
_reflns_number_total             7763
_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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7763
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.047
_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)+(0.0713P)²+1.8196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1362
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C35(H35), C44(H44), C47(H47)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30), C40(H40), C41(H41), C42(H42)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C)
;
_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
Si1 Si 0.26279(4) 0.39635(2) 0.21038(2) 0.02410(12) Uani 1 1 d . . . . .
F1 F 0.25150(9) 0.36611(5) 0.29617(5) 0.0321(2) Uani 1 1 d . . . . .
C1 C 0.41021(15) 0.35384(10) 0.23763(9) 0.0315(4) Uani 1 1 d . . . . .
F2 F 0.27952(8) 0.42417(5) 0.12521(5) 0.0290(2) Uani 1 1 d . . . . .
C2 C 0.50560(17) 0.39668(12) 0.24345(11) 0.0426(4) Uani 1 1 d . . . . .
H2 H 0.496539 0.448490 0.233740 0.051 Uiso 1 1 calc R U . . .
C3 C 0.61339(19) 0.36627(15) 0.26293(14) 0.0553(6) Uani 1 1 d . . . . .
H3 H 0.677155 0.397428 0.268070 0.066 Uiso 1 1 calc R U . . .
C4 C 0.6285(2) 0.29125(15) 0.27486(13) 0.0595(6) Uani 1 1 d . . . . .
H4 H 0.702356 0.270158 0.287220 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5357(2) 0.24671(14) 0.26875(15) 0.0638(7) Uani 1 1 d . . . . .
H5 H 0.545303 0.194628 0.276286 0.077 Uiso 1 1 calc R U . . .
C6 C 0.42810(19) 0.27787(11) 0.25160(14) 0.0506(5) Uani 1 1 d . . . . .
H6 H 0.365259 0.246815 0.249310 0.061 Uiso 1 1 calc R U . . .
C7 C 0.23337(14) 0.49657(9) 0.23116(9) 0.0269(3) Uani 1 1 d . . . . .
C8 C 0.2014(2) 0.54909(11) 0.17349(11) 0.0492(5) Uani 1 1 d . . . . .
H8 H 0.198941 0.535028 0.124065 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1731(3) 0.62135(11) 0.18619(12) 0.0622(7) Uani 1 1 d . . . . .
H9 H 0.149897 0.655492 0.145398 0.075 Uiso 1 1 calc R U . . .
C10 C 0.1785(2) 0.64387(10) 0.25755(12) 0.0450(5) Uani 1 1 d . . . . .
H10 H 0.160025 0.693508 0.266390 0.054 Uiso 1 1 calc R U . . .
C11 C 0.21067(17) 0.59384(10) 0.31556(10) 0.0368(4) Uani 1 1 d . . . . .
H11 H 0.215323 0.608899 0.365110 0.044 Uiso 1 1 calc R U . . .
C12 C 0.23664(15) 0.52105(9) 0.30232(9) 0.0306(4) Uani 1 1 d . . . . .
H12 H 0.257269 0.486926 0.343197 0.037 Uiso 1 1 calc R U . . .
C13 C 0.13359(14) 0.33820(9) 0.15725(9) 0.0272(3) Uani 1 1 d . . . . .
C14 C 0.10960(16) 0.26971(10) 0.18467(10) 0.0330(4) Uani 1 1 d . . . . .
H14 H 0.158757 0.251961 0.231593 0.040 Uiso 1 1 calc R U . . .
C15 C 0.01622(17) 0.22708(11) 0.14532(12) 0.0404(4) Uani 1 1 d . . . . .
H15 H 0.004024 0.179996 0.164329 0.048 Uiso 1 1 calc R U . . .
C16 C -0.05873(16) 0.25319(11) 0.07867(12) 0.0442(5) Uani 1 1 d . . . . .
H16 H -0.123339 0.224542 0.051992 0.053 Uiso 1 1 calc R U . . .
C17 C -0.03936(17) 0.32153(12) 0.05071(12) 0.0443(5) Uani 1 1 d . . . . .
H17 H -0.091556 0.340254 0.005322 0.053 Uiso 1 1 calc R U . . .
C18 C 0.05665(15) 0.36262(10) 0.08924(10) 0.0337(4) Uani 1 1 d . . . . .
H18 H 0.070155 0.408576 0.068652 0.040 Uiso 1 1 calc R U . . .
N21 N 0.22453(12) 0.31593(7) 0.47490(7) 0.0258(3) Uani 1 1 d . . . . .
C22 C 0.28575(13) 0.28403(8) 0.43665(8) 0.0243(3) Uani 1 1 d . . . . .
H22 H 0.305791 0.305801 0.396432 0.029 Uiso 1 1 calc R U . . .
N23 N 0.31408(12) 0.21587(7) 0.46486(7) 0.0252(3) Uani 1 1 d . . . . .
C24 C 0.27016(15) 0.20432(9) 0.52297(9) 0.0303(3) Uani 1 1 d . . . . .
H24 H 0.278048 0.160780 0.552904 0.036 Uiso 1 1 calc R U . . .
C25 C 0.21387(15) 0.26680(9) 0.52902(9) 0.0312(4) Uani 1 1 d . . . . .
H25 H 0.174211 0.275472 0.563995 0.037 Uiso 1 1 calc R U . . .
C26 C 0.18543(14) 0.39244(8) 0.46866(9) 0.0267(3) Uani 1 1 d . . . . .
C27 C 0.08800(15) 0.41196(9) 0.40961(9) 0.0289(3) Uani 1 1 d . . . . .
C28 C 0.05032(17) 0.48499(10) 0.40854(10) 0.0363(4) Uani 1 1 d . . . . .
H28 H -0.015556 0.500688 0.369368 0.044 Uiso 1 1 calc R U . . .
C29 C 0.10772(19) 0.53493(10) 0.46388(11) 0.0410(4) Uani 1 1 d . . . . .
H29 H 0.079950 0.584239 0.462673 0.049 Uiso 1 1 calc R U . . .
C30 C 0.20441(18) 0.51416(10) 0.52060(11) 0.0389(4) Uani 1 1 d . . . . .
H30 H 0.243128 0.549575 0.557541 0.047 Uiso 1 1 calc R U . . .
C31 C 0.24652(16) 0.44179(9) 0.52470(10) 0.0321(4) Uani 1 1 d . . . . .
C32 C 0.02325(16) 0.35530(10) 0.35145(10) 0.0355(4) Uani 1 1 d . . . . .
H32 H 0.079697 0.319709 0.342884 0.043 Uiso 1 1 calc R U . . .
C33 C -0.04328(18) 0.38928(12) 0.27570(11) 0.0441(5) Uani 1 1 d . . . . .
H33A H -0.106456 0.418760 0.281239 0.066 Uiso 1 1 calc R U . . .
H33B H -0.073208 0.349600 0.238825 0.066 Uiso 1 1 calc R U . . .
H33C H 0.006977 0.421362 0.258272 0.066 Uiso 1 1 calc R U . . .
C34 C -0.0564(2) 0.31154(14) 0.38337(13) 0.0588(6) Uani 1 1 d . . . . .
H34A H -0.011791 0.286207 0.429760 0.088 Uiso 1 1 calc R U . . .
H34B H -0.098093 0.274681 0.346251 0.088 Uiso 1 1 calc R U . . .
H34C H -0.110346 0.345654 0.394554 0.088 Uiso 1 1 calc R U . . .
C35 C 0.35172(17) 0.41955(11) 0.58850(11) 0.0416(4) Uani 1 1 d . . . . .
H35 H 0.370317 0.367012 0.579643 0.050 Uiso 1 1 calc R U . . .
C36 C 0.4537(2) 0.46759(18) 0.59049(16) 0.0722(8) Uani 1 1 d . . . . .
H36A H 0.470339 0.461895 0.543007 0.108 Uiso 1 1 calc R U . . .
H36B H 0.519912 0.451987 0.632603 0.108 Uiso 1 1 calc R U . . .
H36C H 0.436549 0.519770 0.597144 0.108 Uiso 1 1 calc R U . . .
C37 C 0.3282(2) 0.42232(14) 0.66393(12) 0.0576(6) Uani 1 1 d . . . . .
H37A H 0.306672 0.472964 0.673023 0.086 Uiso 1 1 calc R U . . .
H37B H 0.396694 0.407606 0.704680 0.086 Uiso 1 1 calc R U . . .
H37C H 0.266011 0.388155 0.662358 0.086 Uiso 1 1 calc R U . . .
C38 C 0.38405(14) 0.16272(9) 0.44162(9) 0.0271(3) Uani 1 1 d . . . . .
C39 C 0.50056(16) 0.17515(10) 0.46371(10) 0.0361(4) Uani 1 1 d . . . . .
C40 C 0.56617(17) 0.12223(12) 0.44219(12) 0.0452(5) Uani 1 1 d . . . . .
H40 H 0.645799 0.129642 0.454743 0.054 Uiso 1 1 calc R U . . .
C41 C 0.51737(19) 0.05922(12) 0.40293(12) 0.0469(5) Uani 1 1 d . . . . .
H41 H 0.563582 0.023492 0.389290 0.056 Uiso 1 1 calc R U . . .
C42 C 0.40206(18) 0.04811(10) 0.38355(11) 0.0417(4) Uani 1 1 d . . . . .
H42 H 0.369795 0.004385 0.356781 0.050 Uiso 1 1 calc R U . . .
C43 C 0.33118(16) 0.09946(9) 0.40221(10) 0.0324(4) Uani 1 1 d . . . . .
C44 C 0.55707(17) 0.24116(12) 0.51222(12) 0.0450(5) Uani 1 1 d . . . . .
H44 H 0.497166 0.268597 0.526674 0.054 Uiso 1 1 calc R U . . .
C45 C 0.6091(2) 0.29473(14) 0.46985(14) 0.0641(7) Uani 1 1 d . . . . .
H45A H 0.667714 0.269017 0.454545 0.096 Uiso 1 1 calc R U . . .
H45B H 0.643325 0.336649 0.502688 0.096 Uiso 1 1 calc R U . . .
H45C H 0.549828 0.313102 0.424977 0.096 Uiso 1 1 calc R U . . .
C46 C 0.6459(2) 0.21411(16) 0.58466(13) 0.0629(7) Uani 1 1 d . . . . .
H46A H 0.610869 0.178627 0.610228 0.094 Uiso 1 1 calc R U . . .
H46B H 0.675639 0.256543 0.617937 0.094 Uiso 1 1 calc R U . . .
H46C H 0.708280 0.189798 0.572264 0.094 Uiso 1 1 calc R U . . .
C47 C 0.20443(17) 0.08554(11) 0.38113(11) 0.0412(4) Uani 1 1 d . . . . .
H47 H 0.169529 0.129706 0.397550 0.049 Uiso 1 1 calc R U . . .
C48 C 0.1506(2) 0.07792(13) 0.29583(13) 0.0538(5) Uani 1 1 d . . . . .
H48A H 0.167578 0.122279 0.271039 0.081 Uiso 1 1 calc R U . . .
H48B H 0.068068 0.072635 0.283288 0.081 Uiso 1 1 calc R U . . .
H48C H 0.181502 0.033965 0.278414 0.081 Uiso 1 1 calc R U . . .
C49 C 0.1792(2) 0.01762(16) 0.42186(16) 0.0653(7) Uani 1 1 d . . . . .
H49A H 0.212408 -0.026616 0.406649 0.098 Uiso 1 1 calc R U . . .
H49B H 0.096809 0.011204 0.408618 0.098 Uiso 1 1 calc R U . . .
H49C H 0.212278 0.024652 0.476472 0.098 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
Si1 F1 1.7432(9) . ?
Si1 C1 1.8974(18) . ?
Si1 F2 1.7457(9) . ?
Si1 C7 1.9056(16) . ?
Si1 C13 1.9072(17) . ?
C1 C2 1.389(3) . ?
C1 C6 1.397(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(2) . ?
C7 C12 1.391(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(2) . ?
C13 C18 1.395(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(3) . ?
C18 H18 0.9500 . ?
N21 C22 1.330(2) . ?
N21 C25 1.383(2) . ?
N21 C26 1.4527(19) . ?
C22 H22 0.9500 . ?
C22 N23 1.337(2) . ?
N23 C24 1.380(2) . ?
N23 C38 1.450(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.348(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(2) . ?
C26 C31 1.398(2) . ?
C27 C28 1.393(2) . ?
C27 C32 1.520(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(3) . ?
C31 C35 1.514(3) . ?
C32 H32 1.0000 . ?
C32 C33 1.522(2) . ?
C32 C34 1.528(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.525(3) . ?
C35 C37 1.532(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.390(3) . ?
C38 C43 1.401(2) . ?
C39 C40 1.394(3) . ?
C39 C44 1.523(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.396(3) . ?
C43 C47 1.516(3) . ?
C44 H44 1.0000 . ?
C44 C45 1.518(3) . ?
C44 C46 1.528(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 1.0000 . ?
C47 C48 1.527(3) . ?
C47 C49 1.525(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
F1 Si1 C1 88.98(6) . . ?
F1 Si1 F2 177.44(5) . . ?
F1 Si1 C7 91.74(6) . . ?
F1 Si1 C13 90.35(6) . . ?
C1 Si1 C7 123.96(7) . . ?
C1 Si1 C13 119.81(7) . . ?
F2 Si1 C1 88.51(6) . . ?
F2 Si1 C7 90.09(6) . . ?
F2 Si1 C13 90.45(6) . . ?
C7 Si1 C13 116.21(7) . . ?
C2 C1 Si1 121.53(14) . . ?
C2 C1 C6 116.64(18) . . ?
C6 C1 Si1 121.81(15) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.1(2) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.5(2) . . ?
C5 C6 H6 119.3 . . ?
C8 C7 Si1 120.65(12) . . ?
C12 C7 Si1 123.14(12) . . ?
C12 C7 C8 116.13(15) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.88(17) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.40(19) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.14(17) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.29(16) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 118.9 . . ?
C11 C12 C7 122.13(16) . . ?
C11 C12 H12 118.9 . . ?
C14 C13 Si1 122.22(13) . . ?
C18 C13 Si1 121.24(13) . . ?
C18 C13 C14 116.53(16) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.04(17) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.91(18) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.68(18) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.93(19) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.1 . . ?
C17 C18 C13 121.85(17) . . ?
C17 C18 H18 119.1 . . ?
C22 N21 C25 108.88(13) . . ?
C22 N21 C26 126.87(13) . . ?
C25 N21 C26 123.87(13) . . ?
N21 C22 H22 126.1 . . ?
N21 C22 N23 107.88(13) . . ?
N23 C22 H22 126.1 . . ?
C22 N23 C24 109.20(13) . . ?
C22 N23 C38 126.45(13) . . ?
C24 N23 C38 124.30(13) . . ?
N23 C24 H24 126.7 . . ?
C25 C24 N23 106.69(14) . . ?
C25 C24 H24 126.7 . . ?
N21 C25 H25 126.3 . . ?
C24 C25 N21 107.34(14) . . ?
C24 C25 H25 126.3 . . ?
C27 C26 N21 118.98(14) . . ?
C27 C26 C31 123.91(15) . . ?
C31 C26 N21 117.06(15) . . ?
C26 C27 C32 121.54(14) . . ?
C28 C27 C26 116.77(16) . . ?
C28 C27 C32 121.64(16) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.79(17) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 120.93(16) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.99(17) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 C35 123.18(16) . . ?
C30 C31 C26 116.60(17) . . ?
C30 C31 C35 120.21(17) . . ?
C27 C32 H32 107.9 . . ?
C27 C32 C33 113.71(15) . . ?
C27 C32 C34 109.04(15) . . ?
C33 C32 H32 107.9 . . ?
C33 C32 C34 110.19(17) . . ?
C34 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35 107.8 . . ?
C31 C35 C36 111.70(19) . . ?
C31 C35 C37 110.27(18) . . ?
C36 C35 H35 107.8 . . ?
C36 C35 C37 111.22(19) . . ?
C37 C35 H35 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 N23 118.15(14) . . ?
C39 C38 C43 123.73(16) . . ?
C43 C38 N23 118.00(15) . . ?
C38 C39 C40 116.96(17) . . ?
C38 C39 C44 122.67(16) . . ?
C40 C39 C44 120.31(18) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.14(19) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.15(18) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.67(18) . . ?
C43 C42 H42 119.2 . . ?
C38 C43 C47 122.95(16) . . ?
C42 C43 C38 116.31(17) . . ?
C42 C43 C47 120.73(16) . . ?
C39 C44 H44 107.8 . . ?
C39 C44 C46 110.12(18) . . ?
C45 C44 C39 112.10(18) . . ?
C45 C44 H44 107.8 . . ?
C45 C44 C46 111.01(19) . . ?
C46 C44 H44 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47 107.8 . . ?
C43 C47 C48 110.93(17) . . ?
C43 C47 C49 111.40(18) . . ?
C48 C47 H47 107.8 . . ?
C49 C47 H47 107.8 . . ?
C49 C47 C48 111.06(18) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
Si1 C1 C2 C3 -179.70(16) . . . . ?
Si1 C1 C6 C5 177.55(18) . . . . ?
Si1 C7 C8 C9 176.2(2) . . . . ?
Si1 C7 C12 C11 -177.52(14) . . . . ?
Si1 C13 C14 C15 -179.15(14) . . . . ?
Si1 C13 C18 C17 -178.55(14) . . . . ?
F1 Si1 C1 C2 -120.24(15) . . . . ?
F1 Si1 C1 C6 60.86(17) . . . . ?
C1 C2 C3 C4 2.1(3) . . . . ?
F2 Si1 C1 C2 60.27(15) . . . . ?
F2 Si1 C1 C6 -118.64(17) . . . . ?
C2 C1 C6 C5 -1.4(3) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C1 2.2(4) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C7 Si1 C1 C2 -28.83(18) . . . . ?
C7 Si1 C1 C6 152.26(16) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
C8 C7 C12 C11 -0.6(3) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C11 C12 C7 1.3(3) . . . . ?
C12 C7 C8 C9 -0.8(3) . . . . ?
C13 Si1 C1 C2 149.94(14) . . . . ?
C13 Si1 C1 C6 -28.97(19) . . . . ?
C13 C14 C15 C16 -2.6(3) . . . . ?
C14 C13 C18 C17 0.4(2) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C16 C17 C18 C13 -2.0(3) . . . . ?
C18 C13 C14 C15 1.9(2) . . . . ?
N21 C22 N23 C24 -0.35(18) . . . . ?
N21 C22 N23 C38 -177.70(14) . . . . ?
N21 C26 C27 C28 176.47(14) . . . . ?
N21 C26 C27 C32 -0.8(2) . . . . ?
N21 C26 C31 C30 -176.43(15) . . . . ?
N21 C26 C31 C35 2.2(2) . . . . ?
C22 N21 C25 C24 0.1(2) . . . . ?
C22 N21 C26 C27 81.1(2) . . . . ?
C22 N21 C26 C31 -101.22(19) . . . . ?
C22 N23 C24 C25 0.43(19) . . . . ?
C22 N23 C38 C39 74.2(2) . . . . ?
C22 N23 C38 C43 -109.70(18) . . . . ?
N23 C24 C25 N21 -0.3(2) . . . . ?
N23 C38 C39 C40 178.46(16) . . . . ?
N23 C38 C39 C44 1.2(3) . . . . ?
N23 C38 C43 C42 -177.43(15) . . . . ?
N23 C38 C43 C47 1.8(2) . . . . ?
C24 N23 C38 C39 -102.78(19) . . . . ?
C24 N23 C38 C43 73.3(2) . . . . ?
C25 N21 C22 N23 0.14(18) . . . . ?
C25 N21 C26 C27 -106.65(19) . . . . ?
C25 N21 C26 C31 71.0(2) . . . . ?
C26 N21 C22 N23 173.35(15) . . . . ?
C26 N21 C25 C24 -173.33(15) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C26 C27 C32 C33 -154.05(17) . . . . ?
C26 C27 C32 C34 82.6(2) . . . . ?
C26 C31 C35 C36 123.0(2) . . . . ?
C26 C31 C35 C37 -112.8(2) . . . . ?
C27 C26 C31 C30 1.1(2) . . . . ?
C27 C26 C31 C35 179.74(16) . . . . ?
C27 C28 C29 C30 1.1(3) . . . . ?
C28 C27 C32 C33 28.8(2) . . . . ?
C28 C27 C32 C34 -94.6(2) . . . . ?
C28 C29 C30 C31 -1.0(3) . . . . ?
C29 C30 C31 C26 -0.1(3) . . . . ?
C29 C30 C31 C35 -178.73(17) . . . . ?
C30 C31 C35 C36 -58.5(3) . . . . ?
C30 C31 C35 C37 65.8(2) . . . . ?
C31 C26 C27 C28 -1.0(2) . . . . ?
C31 C26 C27 C32 -178.32(16) . . . . ?
C32 C27 C28 C29 177.19(17) . . . . ?
C38 N23 C24 C25 177.84(15) . . . . ?
C38 C39 C40 C41 -2.1(3) . . . . ?
C38 C39 C44 C45 -114.3(2) . . . . ?
C38 C39 C44 C46 121.6(2) . . . . ?
C38 C43 C47 C48 121.01(19) . . . . ?
C38 C43 C47 C49 -114.7(2) . . . . ?
C39 C38 C43 C42 -1.5(3) . . . . ?
C39 C38 C43 C47 177.66(17) . . . . ?
C39 C40 C41 C42 0.8(3) . . . . ?
C40 C39 C44 C45 68.5(3) . . . . ?
C40 C39 C44 C46 -55.6(3) . . . . ?
C40 C41 C42 C43 0.3(3) . . . . ?
C41 C42 C43 C38 0.0(3) . . . . ?
C41 C42 C43 C47 -179.19(19) . . . . ?
C42 C43 C47 C48 -59.8(2) . . . . ?
C42 C43 C47 C49 64.4(2) . . . . ?
C43 C38 C39 C40 2.6(3) . . . . ?
C43 C38 C39 C44 -174.70(17) . . . . ?
C44 C39 C40 C41 175.2(2) . . . . ?

_olex2_date_sample_data_collection 2022-07-14
_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 2.132
_oxdiff_exptl_absorpt_empirical_full_min 0.531
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
####################################################################### 
# 
# 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_iprh+ph2sif3-_exp_1682
_database_code_depnum_ccdc_archive 'CCDC 2240917'
loop_
_audit_author_name
_audit_author_address
'Jan Gnidovec'
;Jozef Stefan Institute
Slovenia
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2022-12-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_version_number            2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H37 N2, C12 H10 F3 Si'
_chemical_formula_sum            'C39 H47 F3 N2 Si'
_chemical_formula_weight         628.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C78 H94 Si2 F6 N4'
_chemical_oxdiff_usercomment     JG348
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4493(2)
_cell_length_b                   19.9096(2)
_cell_length_c                   20.1610(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.3070(10)
_cell_angle_gamma                90
_cell_volume                     7070.21(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18331
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.3600
_cell_measurement_theta_min      2.8340
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 -1 -11 0.2257
8 -9 -7 0.2614
0 -12 4 0.2924
-2 13 -1 0.2595
5 10 -8 0.2896
-7 -1 -7 0.1487
7 2 7 0.0884
-3 -12 -1 0.2995
-2 11 -5 0.2567
-4 -1 -10 0.1215
-4 -5 -9 0.1477
4 1 10 0.1370
2 -11 -7 0.2202
-2 -1 13 0.1867
2 0 -13 0.1836
-9 2 11 0.2088
-12 1 6 0.2325

_exptl_crystal_size_max          0.586
_exptl_crystal_size_mid          0.455
_exptl_crystal_size_min          0.251
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
9.3174 -0.6269 -10.8440 -0.8993 0.4283 -0.0887
7.5990 -9.0551 -6.5641 -0.7139 0.3392 0.6126
-0.3091 -12.3907 3.6718 0.0582 -0.0289 0.9979
-2.3279 12.6106 -0.6141 0.1963 -0.0923 -0.9762
4.6870 9.7309 -8.1358 -0.4753 0.2274 -0.8499
-7.4013 -1.0214 -7.3619 0.4264 0.8951 -0.1301
7.4281 1.7883 7.2265 -0.4289 -0.9006 0.0703
-3.1847 -12.3419 -0.6418 0.1991 0.4202 0.8853
-2.4624 11.2030 -4.8989 0.1267 0.2639 -0.9562
-4.1676 -1.4590 -10.2708 0.1289 0.9834 -0.1276
-4.0707 -4.9224 -9.4167 0.1283 0.9804 0.1495
4.1497 0.7803 10.3449 -0.1279 -0.9754 0.1798
1.6494 -10.9444 -6.9660 -0.2757 0.6624 0.6966
-1.7839 -1.3075 12.8682 0.3606 -0.8700 0.3363
1.8981 -0.4526 -12.9434 -0.3750 0.9041 -0.2050
-8.5426 1.6859 11.3724 0.8527 -0.5218 0.0262
-11.8395 0.6434 5.5639 0.9962 0.0791 -0.0375

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40383
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.564
_diffrn_reflns_theta_min         3.194
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -13.00   1.00   12.85    --  -41.11 -57.00 150.00  100
  2  ω    -69.00  32.00   1.00   12.85    --  -41.11  57.00 -60.00  101
  3  ω      9.00  42.00   1.00   12.85    --   41.11  76.00 -27.29   33
  4  ω      8.00  42.00   1.00   12.85    --   41.11  79.00 101.15   34
  5  ω     31.00 129.00   1.00   51.41    --  103.58 -45.00-180.00   98
  6  ω     73.00 177.00   1.00   51.41    --  103.58  67.00-110.53  104
  7  ω    103.00 178.00   1.00   51.41    --  103.58  77.00-150.00   75
  8  ω     31.00 129.00   1.00   51.41    --  103.58 -45.00  60.00   98
  9  ω     27.00 136.00   1.00   51.41    --  103.58 -78.00  47.08  109
 10  ω     78.00 177.00   1.00   51.41    --  103.58  42.00 -13.73   99
 11  ω      8.00  42.00   1.00   12.85    --   41.11  79.00 -87.21   34
 12  ω    -21.00  25.00   1.00   12.85    --   41.11 -77.00  30.00   46
 13  ω      9.00  42.00   1.00   12.85    --   41.11  76.00  28.06   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0756445000
_diffrn_orient_matrix_UB_12      0.0024653000
_diffrn_orient_matrix_UB_13      0.0177899000
_diffrn_orient_matrix_UB_21      -0.0432033000
_diffrn_orient_matrix_UB_22      -0.0189686000
_diffrn_orient_matrix_UB_23      -0.0755228000
_diffrn_orient_matrix_UB_31      0.0083470000
_diffrn_orient_matrix_UB_32      -0.0749121000
_diffrn_orient_matrix_UB_33      0.0196792000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10288
_reflns_number_total             13662
_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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         13662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.030
_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)+(0.0598P)²+1.8350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1242
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C42(H42), C45(H45), C54(H54), C57(H57), C71(H71), C74(H74), C83(H83), C86(H86)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C32(H32), C34(H34), C35(H35), C38(H38),
 C39(H39), C40(H40), C50(H50), C51(H51), C52(H52), C62(H62), C63(H63), C64(H64),
  C67(H67), C68(H68), C69(H69), C79(H79), C80(H80), C81(H81)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C55(H55A,H55B,H55C), C56(H56B,H56C,H56A), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C75(H75B,H75C,H75A),
 C76(H76A,H76B,H76C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C87(H87A,H87B,
 H87C), C88(H88A,H88B,H88C)
;
_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
Si1 Si 0.42157(2) 0.41711(2) 0.25211(2) 0.02731(11) Uani 1 1 d . . . . .
F1 F 0.38012(6) 0.49021(5) 0.25243(6) 0.0411(3) Uani 1 1 d . . . . .
C1 C 0.49033(9) 0.38286(8) 0.33487(8) 0.0278(3) Uani 1 1 d . . . . .
F2 F 0.34641(5) 0.38091(5) 0.26965(5) 0.0379(2) Uani 1 1 d . . . . .
C2 C 0.56791(9) 0.37772(9) 0.34192(9) 0.0315(4) Uani 1 1 d . . . . .
H2 H 0.586757 0.395655 0.306611 0.038 Uiso 1 1 calc R U . . .
F3 F 0.49259(5) 0.46167(5) 0.23383(5) 0.0318(2) Uani 1 1 d . . . . .
C3 C 0.61815(10) 0.34697(9) 0.39940(10) 0.0389(4) Uani 1 1 d . . . . .
H3 H 0.670222 0.342635 0.402075 0.047 Uiso 1 1 calc R U . . .
C4 C 0.59249(12) 0.32276(10) 0.45249(10) 0.0450(5) Uani 1 1 d . . . . .
H4 H 0.626790 0.302093 0.491920 0.054 Uiso 1 1 calc R U . . .
C5 C 0.51669(12) 0.32879(11) 0.44791(10) 0.0463(5) Uani 1 1 d . . . . .
H5 H 0.498924 0.313139 0.484795 0.056 Uiso 1 1 calc R U . . .
C6 C 0.46629(11) 0.35761(10) 0.38965(9) 0.0368(4) Uani 1 1 d . . . . .
H6 H 0.414046 0.360299 0.386833 0.044 Uiso 1 1 calc R U . . .
C7 C 0.40591(9) 0.36575(8) 0.16955(9) 0.0302(3) Uani 1 1 d . . . . .
C8 C 0.33798(10) 0.33200(11) 0.13796(10) 0.0426(4) Uani 1 1 d . . . . .
H8 H 0.296813 0.336549 0.156863 0.051 Uiso 1 1 calc R U . . .
C9 C 0.32907(12) 0.29195(12) 0.07960(11) 0.0544(6) Uani 1 1 d . . . . .
H9 H 0.282202 0.269554 0.059446 0.065 Uiso 1 1 calc R U . . .
C10 C 0.38737(14) 0.28438(12) 0.05072(11) 0.0542(6) Uani 1 1 d . . . . .
H10 H 0.380822 0.257881 0.010176 0.065 Uiso 1 1 calc R U . . .
C11 C 0.45564(14) 0.31609(12) 0.08185(12) 0.0540(5) Uani 1 1 d . . . . .
H11 H 0.496900 0.310620 0.063216 0.065 Uiso 1 1 calc R U . . .
C12 C 0.46422(11) 0.35574(10) 0.13995(11) 0.0420(4) Uani 1 1 d . . . . .
H12 H 0.511745 0.376960 0.160460 0.050 Uiso 1 1 calc R U . . .
Si2 Si 0.92103(2) 0.33865(2) 0.25380(2) 0.03028(11) Uani 1 1 d . . . . .
F4 F 0.87683(6) 0.26755(5) 0.25729(6) 0.0432(3) Uani 1 1 d . . . . .
F5 F 0.85057(6) 0.37865(6) 0.27551(6) 0.0456(3) Uani 1 1 d . . . . .
F6 F 0.98694(5) 0.29058(5) 0.23145(5) 0.0341(2) Uani 1 1 d . . . . .
C13 C 0.99568(10) 0.37088(8) 0.33399(9) 0.0302(3) Uani 1 1 d . . . . .
C14 C 0.97665(11) 0.39745(10) 0.39049(10) 0.0399(4) Uani 1 1 d . . . . .
H14 H 0.924901 0.397894 0.389664 0.048 Uiso 1 1 calc R U . . .
C15 C 1.03131(13) 0.42338(11) 0.44814(11) 0.0503(5) Uani 1 1 d . . . . .
H15 H 1.016768 0.439733 0.486587 0.060 Uiso 1 1 calc R U . . .
C16 C 1.10669(12) 0.42544(10) 0.44965(11) 0.0484(5) Uani 1 1 d . . . . .
H16 H 1.143899 0.444012 0.488540 0.058 Uiso 1 1 calc R U . . .
C17 C 1.12734(11) 0.40026(10) 0.39415(10) 0.0411(4) Uani 1 1 d . . . . .
H17 H 1.178861 0.402118 0.394366 0.049 Uiso 1 1 calc R U . . .
C18 C 1.07271(10) 0.37212(9) 0.33779(10) 0.0337(4) Uani 1 1 d . . . . .
H18 H 1.088139 0.353222 0.300877 0.040 Uiso 1 1 calc R U . . .
C19 C 0.90165(10) 0.38800(9) 0.16980(9) 0.0345(4) Uani 1 1 d . . . . .
C20 C 0.95753(12) 0.39675(11) 0.13689(12) 0.0481(5) Uani 1 1 d . . . . .
H20 H 1.005956 0.376833 0.156661 0.058 Uiso 1 1 calc R U . . .
C21 C 0.94462(16) 0.43362(13) 0.07621(14) 0.0647(7) Uani 1 1 d . . . . .
H21 H 0.983903 0.438608 0.054989 0.078 Uiso 1 1 calc R U . . .
C22 C 0.87465(17) 0.46317(13) 0.04649(12) 0.0666(7) Uani 1 1 d . . . . .
H22 H 0.865314 0.487892 0.004484 0.080 Uiso 1 1 calc R U . . .
C23 C 0.81895(15) 0.45643(13) 0.07821(12) 0.0621(7) Uani 1 1 d . . . . .
H23 H 0.770990 0.477181 0.058467 0.075 Uiso 1 1 calc R U . . .
C24 C 0.83208(12) 0.41955(11) 0.13889(10) 0.0467(5) Uani 1 1 d . . . . .
H24 H 0.792688 0.415590 0.160117 0.056 Uiso 1 1 calc R U . . .
N31 N 0.56596(7) 0.62280(6) 0.26549(7) 0.0245(3) Uani 1 1 d . . . . .
C32 C 0.49148(9) 0.61159(8) 0.24183(8) 0.0241(3) Uani 1 1 d . . . . .
H32 H 0.466763 0.570126 0.243874 0.029 Uiso 1 1 calc R U . . .
N33 N 0.45766(7) 0.66881(7) 0.21475(6) 0.0243(3) Uani 1 1 d . . . . .
C34 C 0.51228(9) 0.71746(8) 0.22113(9) 0.0297(3) Uani 1 1 d . . . . .
H34 H 0.503864 0.762732 0.205902 0.036 Uiso 1 1 calc R U . . .
C35 C 0.57984(9) 0.68899(8) 0.25296(9) 0.0300(3) Uani 1 1 d . . . . .
H35 H 0.628009 0.710411 0.264613 0.036 Uiso 1 1 calc R U . . .
C36 C 0.62456(8) 0.57247(8) 0.29155(8) 0.0253(3) Uani 1 1 d . . . . .
C37 C 0.64648(9) 0.55673(8) 0.36223(8) 0.0280(3) Uani 1 1 d . . . . .
C38 C 0.70376(9) 0.50838(9) 0.38467(9) 0.0334(4) Uani 1 1 d . . . . .
H38 H 0.720306 0.495843 0.432277 0.040 Uiso 1 1 calc R U . . .
C39 C 0.73659(10) 0.47864(9) 0.33870(10) 0.0369(4) Uani 1 1 d . . . . .
H39 H 0.775245 0.445865 0.354947 0.044 Uiso 1 1 calc R U . . .
C40 C 0.71357(10) 0.49625(9) 0.26932(10) 0.0344(4) Uani 1 1 d . . . . .
H40 H 0.736986 0.475504 0.238518 0.041 Uiso 1 1 calc R U . . .
C41 C 0.65664(9) 0.54388(8) 0.24345(9) 0.0295(3) Uani 1 1 d . . . . .
C42 C 0.60995(10) 0.58861(9) 0.41283(9) 0.0316(4) Uani 1 1 d . . . . .
H42 H 0.584644 0.631054 0.391303 0.038 Uiso 1 1 calc R U . . .
C43 C 0.66833(11) 0.60693(10) 0.48182(9) 0.0409(4) Uani 1 1 d . . . . .
H43A H 0.643034 0.630730 0.511292 0.061 Uiso 1 1 calc R U . . .
H43B H 0.707413 0.635923 0.473043 0.061 Uiso 1 1 calc R U . . .
H43C H 0.691977 0.565876 0.505364 0.061 Uiso 1 1 calc R U . . .
C44 C 0.54864(12) 0.54235(11) 0.42470(11) 0.0459(5) Uani 1 1 d . . . . .
H44A H 0.571668 0.499623 0.444302 0.069 Uiso 1 1 calc R U . . .
H44B H 0.509738 0.534043 0.380347 0.069 Uiso 1 1 calc R U . . .
H44C H 0.525302 0.563793 0.457060 0.069 Uiso 1 1 calc R U . . .
C45 C 0.63178(10) 0.56230(9) 0.16691(9) 0.0338(4) Uani 1 1 d . . . . .
H45 H 0.592355 0.598255 0.159781 0.041 Uiso 1 1 calc R U . . .
C46 C 0.69758(13) 0.59022(12) 0.14429(11) 0.0513(5) Uani 1 1 d . . . . .
H46A H 0.718736 0.629644 0.172545 0.077 Uiso 1 1 calc R U . . .
H46B H 0.679337 0.603202 0.095229 0.077 Uiso 1 1 calc R U . . .
H46C H 0.737016 0.555795 0.150552 0.077 Uiso 1 1 calc R U . . .
C47 C 0.59596(14) 0.50252(12) 0.12215(11) 0.0528(6) Uani 1 1 d . . . . .
H47A H 0.578826 0.516157 0.073243 0.079 Uiso 1 1 calc R U . . .
H47B H 0.552475 0.486432 0.136135 0.079 Uiso 1 1 calc R U . . .
H47C H 0.633512 0.466436 0.128222 0.079 Uiso 1 1 calc R U . . .
C48 C 0.37732(9) 0.67856(8) 0.17920(8) 0.0263(3) Uani 1 1 d . . . . .
C49 C 0.34837(10) 0.65220(9) 0.11231(9) 0.0326(4) Uani 1 1 d . . . . .
C50 C 0.27204(10) 0.66577(10) 0.07783(9) 0.0403(4) Uani 1 1 d . . . . .
H50 H 0.249621 0.648285 0.032503 0.048 Uiso 1 1 calc R U . . .
C51 C 0.22897(10) 0.70410(10) 0.10868(10) 0.0423(4) Uani 1 1 d . . . . .
H51 H 0.177381 0.713043 0.084098 0.051 Uiso 1 1 calc R U . . .
C52 C 0.25956(10) 0.72981(10) 0.17486(10) 0.0368(4) Uani 1 1 d . . . . .
H52 H 0.228706 0.756072 0.195119 0.044 Uiso 1 1 calc R U . . .
C53 C 0.33507(9) 0.71767(8) 0.21221(8) 0.0283(3) Uani 1 1 d . . . . .
C54 C 0.39478(11) 0.60949(10) 0.07768(10) 0.0421(4) Uani 1 1 d . . . . .
H54 H 0.449368 0.613380 0.105612 0.051 Uiso 1 1 calc R U . . .
C55 C 0.37182(14) 0.53588(11) 0.07716(11) 0.0539(6) Uani 1 1 d . . . . .
H55A H 0.381701 0.520000 0.125046 0.081 Uiso 1 1 calc R U . . .
H55B H 0.401381 0.509071 0.053666 0.081 Uiso 1 1 calc R U . . .
H55C H 0.317615 0.531241 0.052439 0.081 Uiso 1 1 calc R U . . .
C56 C 0.38709(16) 0.63379(12) 0.00372(12) 0.0570(6) Uani 1 1 d . . . . .
H56B H 0.420921 0.607513 -0.015642 0.085 Uiso 1 1 calc R U . . .
H56C H 0.400956 0.681384 0.004901 0.085 Uiso 1 1 calc R U . . .
H56A H 0.334493 0.627985 -0.025370 0.085 Uiso 1 1 calc R U . . .
C57 C 0.36842(10) 0.74257(10) 0.28591(9) 0.0354(4) Uani 1 1 d . . . . .
H57 H 0.423342 0.752588 0.293092 0.043 Uiso 1 1 calc R U . . .
C58 C 0.33093(11) 0.80642(11) 0.30148(11) 0.0464(5) Uani 1 1 d . . . . .
H58A H 0.331306 0.840701 0.266709 0.070 Uiso 1 1 calc R U . . .
H58B H 0.358973 0.822959 0.347791 0.070 Uiso 1 1 calc R U . . .
H58C H 0.278400 0.796645 0.299967 0.070 Uiso 1 1 calc R U . . .
C59 C 0.3635(2) 0.68705(13) 0.33679(12) 0.0736(8) Uani 1 1 d . . . . .
H59A H 0.310137 0.677329 0.331890 0.110 Uiso 1 1 calc R U . . .
H59B H 0.389049 0.701825 0.384397 0.110 Uiso 1 1 calc R U . . .
H59C H 0.388339 0.646420 0.326699 0.110 Uiso 1 1 calc R U . . .
N61 N 0.05407(7) 0.58477(7) 0.29142(7) 0.0248(3) Uani 1 1 d . . . . .
C62 C 0.01911(8) 0.64161(8) 0.26516(8) 0.0239(3) Uani 1 1 d . . . . .
H62 H 0.043172 0.683085 0.261683 0.029 Uiso 1 1 calc R U . . .
N63 N -0.05539(7) 0.63025(7) 0.24462(7) 0.0252(3) Uani 1 1 d . . . . .
C63 C -0.06824(9) 0.56413(9) 0.25858(9) 0.0322(4) Uani 1 1 d . . . . .
H63 H -0.116208 0.542633 0.249190 0.039 Uiso 1 1 calc R U . . .
C64 C 0.00003(9) 0.53599(8) 0.28797(9) 0.0314(4) Uani 1 1 d . . . . .
H64 H 0.009308 0.490867 0.303484 0.038 Uiso 1 1 calc R U . . .
C65 C 0.13502(9) 0.57368(8) 0.32191(8) 0.0267(3) Uani 1 1 d . . . . .
C66 C 0.17031(9) 0.60022(9) 0.38754(9) 0.0314(4) Uani 1 1 d . . . . .
C67 C 0.24654(10) 0.58288(10) 0.41798(10) 0.0402(4) Uani 1 1 d . . . . .
H67 H 0.272951 0.599972 0.462628 0.048 Uiso 1 1 calc R U . . .
C68 C 0.28375(10) 0.54151(10) 0.38430(11) 0.0432(5) Uani 1 1 d . . . . .
H68 H 0.335212 0.529799 0.406371 0.052 Uiso 1 1 calc R U . . .
C69 C 0.24745(10) 0.51668(10) 0.31877(11) 0.0392(4) Uani 1 1 d . . . . .
H69 H 0.274427 0.488534 0.296243 0.047 Uiso 1 1 calc R U . . .
C70 C 0.17163(9) 0.53247(8) 0.28534(9) 0.0308(4) Uani 1 1 d . . . . .
C71 C 0.13104(11) 0.64759(10) 0.42457(9) 0.0384(4) Uani 1 1 d . . . . .
H71 H 0.075351 0.646135 0.399892 0.046 Uiso 1 1 calc R U . . .
C72 C 0.15836(15) 0.71953(11) 0.42085(11) 0.0551(6) Uani 1 1 d . . . . .
H72A H 0.128041 0.750353 0.439700 0.083 Uiso 1 1 calc R U . . .
H72B H 0.152661 0.731261 0.372357 0.083 Uiso 1 1 calc R U . . .
H72C H 0.211920 0.723128 0.448121 0.083 Uiso 1 1 calc R U . . .
C73 C 0.14277(14) 0.62735(12) 0.50026(11) 0.0522(5) Uani 1 1 d . . . . .
H73A H 0.196665 0.631343 0.526329 0.078 Uiso 1 1 calc R U . . .
H73B H 0.126278 0.580779 0.502086 0.078 Uiso 1 1 calc R U . . .
H73C H 0.112865 0.656972 0.520837 0.078 Uiso 1 1 calc R U . . .
C74 C 0.13249(11) 0.50967(10) 0.21155(10) 0.0389(4) Uani 1 1 d . . . . .
H74 H 0.077959 0.500954 0.207498 0.047 Uiso 1 1 calc R U . . .
C75 C 0.1353(2) 0.56612(13) 0.16128(13) 0.0792(9) Uani 1 1 d . . . . .
H75B H 0.104309 0.553877 0.114326 0.119 Uiso 1 1 calc R U . . .
H75C H 0.187926 0.573276 0.161523 0.119 Uiso 1 1 calc R U . . .
H75A H 0.115447 0.607508 0.175678 0.119 Uiso 1 1 calc R U . . .
C76 C 0.16550(13) 0.44561(11) 0.19127(13) 0.0517(5) Uani 1 1 d . . . . .
H76A H 0.217040 0.454386 0.189188 0.078 Uiso 1 1 calc R U . . .
H76B H 0.133628 0.430505 0.145650 0.078 Uiso 1 1 calc R U . . .
H76C H 0.167087 0.410669 0.225910 0.078 Uiso 1 1 calc R U . . .
C77 C -0.11483(8) 0.67947(8) 0.21639(8) 0.0270(3) Uani 1 1 d . . . . .
C78 C -0.14864(9) 0.70889(8) 0.26242(9) 0.0295(3) Uani 1 1 d . . . . .
C79 C -0.20678(9) 0.75504(9) 0.23383(10) 0.0346(4) Uani 1 1 d . . . . .
H79 H -0.231286 0.776884 0.263168 0.042 Uiso 1 1 calc R U . . .
C80 C -0.22905(10) 0.76929(9) 0.16365(10) 0.0380(4) Uani 1 1 d . . . . .
H80 H -0.268828 0.800598 0.145295 0.046 Uiso 1 1 calc R U . . .
C81 C -0.19425(10) 0.73862(9) 0.11986(9) 0.0363(4) Uani 1 1 d . . . . .
H81 H -0.210464 0.749162 0.071723 0.044 Uiso 1 1 calc R U . . .
C82 C -0.13564(9) 0.69239(8) 0.14500(9) 0.0305(4) Uani 1 1 d . . . . .
C83 C -0.12444(10) 0.69323(9) 0.33968(9) 0.0341(4) Uani 1 1 d . . . . .
H83 H -0.085844 0.656462 0.347992 0.041 Uiso 1 1 calc R U . . .
C84 C -0.08686(17) 0.75319(14) 0.38221(12) 0.0701(8) Uani 1 1 d . . . . .
H84A H -0.123310 0.790257 0.375182 0.105 Uiso 1 1 calc R U . . .
H84B H -0.043095 0.767210 0.367499 0.105 Uiso 1 1 calc R U . . .
H84C H -0.069819 0.740941 0.431517 0.105 Uiso 1 1 calc R U . . .
C85 C -0.19014(13) 0.66783(14) 0.36337(13) 0.0612(6) Uani 1 1 d . . . . .
H85A H -0.172034 0.657036 0.413007 0.092 Uiso 1 1 calc R U . . .
H85B H -0.211478 0.627402 0.337024 0.092 Uiso 1 1 calc R U . . .
H85C H -0.229377 0.702614 0.355382 0.092 Uiso 1 1 calc R U . . .
C86 C -0.09524(11) 0.65956(9) 0.09791(9) 0.0373(4) Uani 1 1 d . . . . .
H86 H -0.072516 0.616536 0.120237 0.045 Uiso 1 1 calc R U . . .
C87 C -0.14844(14) 0.64279(12) 0.02592(11) 0.0542(5) Uani 1 1 d . . . . .
H87A H -0.192000 0.617246 0.030733 0.081 Uiso 1 1 calc R U . . .
H87B H -0.121131 0.615888 0.000372 0.081 Uiso 1 1 calc R U . . .
H87C H -0.166314 0.684485 0.000467 0.081 Uiso 1 1 calc R U . . .
C88 C -0.03035(12) 0.70421(11) 0.09053(10) 0.0462(5) Uani 1 1 d . . . . .
H88A H -0.051107 0.746865 0.068769 0.069 Uiso 1 1 calc R U . . .
H88B H -0.003729 0.681381 0.061528 0.069 Uiso 1 1 calc R U . . .
H88C H 0.005261 0.712912 0.136567 0.069 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
Si1 F1 1.6451(11) . ?
Si1 C1 1.8971(17) . ?
Si1 F2 1.6910(10) . ?
Si1 F3 1.7108(10) . ?
Si1 C7 1.9007(18) . ?
C1 C2 1.399(2) . ?
C1 C6 1.400(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(2) . ?
C7 C12 1.391(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
Si2 F4 1.6455(11) . ?
Si2 F5 1.6895(11) . ?
Si2 F6 1.7100(10) . ?
Si2 C13 1.8966(17) . ?
Si2 C19 1.8975(19) . ?
C13 C14 1.392(3) . ?
C13 C18 1.401(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(3) . ?
C19 C24 1.398(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9500 . ?
N31 C32 1.332(2) . ?
N31 C35 1.380(2) . ?
N31 C36 1.4530(19) . ?
C32 H32 0.9500 . ?
C32 N33 1.335(2) . ?
N33 C34 1.376(2) . ?
N33 C48 1.4548(19) . ?
C34 H34 0.9500 . ?
C34 C35 1.346(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(2) . ?
C36 C41 1.399(2) . ?
C37 C38 1.401(2) . ?
C37 C42 1.519(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.396(2) . ?
C41 C45 1.518(2) . ?
C42 H42 1.0000 . ?
C42 C43 1.529(2) . ?
C42 C44 1.532(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.523(3) . ?
C45 C47 1.521(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.397(2) . ?
C48 C53 1.402(2) . ?
C49 C50 1.399(2) . ?
C49 C54 1.516(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.376(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.394(2) . ?
C53 C57 1.513(2) . ?
C54 H54 1.0000 . ?
C54 C55 1.525(3) . ?
C54 C56 1.534(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 H56A 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.524(3) . ?
C57 C59 1.529(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
N61 C62 1.332(2) . ?
N61 C64 1.379(2) . ?
N61 C65 1.453(2) . ?
C62 H62 0.9500 . ?
C62 N63 1.332(2) . ?
N63 C63 1.381(2) . ?
N63 C77 1.454(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.344(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.393(2) . ?
C65 C70 1.403(2) . ?
C66 C67 1.400(2) . ?
C66 C71 1.514(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.374(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.383(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.396(2) . ?
C70 C74 1.517(3) . ?
C71 H71 1.0000 . ?
C71 C72 1.528(3) . ?
C71 C73 1.530(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74 1.0000 . ?
C74 C75 1.525(3) . ?
C74 C76 1.521(3) . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 H75A 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.392(2) . ?
C77 C82 1.399(2) . ?
C78 C79 1.400(2) . ?
C78 C83 1.520(2) . ?
C79 H79 0.9500 . ?
C79 C80 1.380(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.379(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.396(2) . ?
C82 C86 1.518(3) . ?
C83 H83 1.0000 . ?
C83 C84 1.512(3) . ?
C83 C85 1.516(3) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 1.0000 . ?
C86 C87 1.528(3) . ?
C86 C88 1.534(3) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 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
F1 Si1 C1 120.30(7) . . ?
F1 Si1 F2 88.00(6) . . ?
F1 Si1 F3 85.91(5) . . ?
F1 Si1 C7 121.98(7) . . ?
C1 Si1 C7 117.68(7) . . ?
F2 Si1 C1 92.19(6) . . ?
F2 Si1 F3 173.89(6) . . ?
F2 Si1 C7 91.91(7) . . ?
F3 Si1 C1 91.22(6) . . ?
F3 Si1 C7 90.98(6) . . ?
C2 C1 Si1 120.78(13) . . ?
C2 C1 C6 116.62(16) . . ?
C6 C1 Si1 122.47(13) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.63(17) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.15(18) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.53(18) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.24(19) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.1 . . ?
C5 C6 C1 121.78(18) . . ?
C5 C6 H6 119.1 . . ?
C8 C7 Si1 122.68(14) . . ?
C12 C7 Si1 121.14(13) . . ?
C12 C7 C8 116.02(17) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(2) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.7(2) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 118.8 . . ?
C11 C12 C7 122.50(19) . . ?
C11 C12 H12 118.8 . . ?
F4 Si2 F5 88.00(6) . . ?
F4 Si2 F6 85.99(5) . . ?
F4 Si2 C13 119.86(7) . . ?
F4 Si2 C19 121.29(7) . . ?
F5 Si2 F6 173.96(6) . . ?
F5 Si2 C13 92.25(7) . . ?
F5 Si2 C19 91.83(7) . . ?
F6 Si2 C13 91.20(6) . . ?
F6 Si2 C19 90.84(7) . . ?
C13 Si2 C19 118.81(7) . . ?
C14 C13 Si2 122.01(14) . . ?
C14 C13 C18 116.56(16) . . ?
C18 C13 Si2 121.35(13) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.86(19) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.35(18) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.04(18) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.1 . . ?
C17 C18 C13 121.87(18) . . ?
C17 C18 H18 119.1 . . ?
C20 C19 Si2 121.35(14) . . ?
C20 C19 C24 116.28(19) . . ?
C24 C19 Si2 122.33(16) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(2) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.1 . . ?
C23 C24 C19 121.9(2) . . ?
C23 C24 H24 119.1 . . ?
C32 N31 C35 108.80(13) . . ?
C32 N31 C36 126.24(13) . . ?
C35 N31 C36 124.47(13) . . ?
N31 C32 H32 126.0 . . ?
N31 C32 N33 108.07(13) . . ?
N33 C32 H32 126.0 . . ?
C32 N33 C34 108.80(13) . . ?
C32 N33 C48 126.81(13) . . ?
C34 N33 C48 124.24(13) . . ?
N33 C34 H34 126.4 . . ?
C35 C34 N33 107.27(14) . . ?
C35 C34 H34 126.4 . . ?
N31 C35 H35 126.5 . . ?
C34 C35 N31 107.06(14) . . ?
C34 C35 H35 126.5 . . ?
C37 C36 N31 118.84(14) . . ?
C37 C36 C41 124.22(15) . . ?
C41 C36 N31 116.92(14) . . ?
C36 C37 C38 116.45(16) . . ?
C36 C37 C42 122.69(14) . . ?
C38 C37 C42 120.86(15) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.11(16) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.42(16) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.44(17) . . ?
C41 C40 H40 119.3 . . ?
C36 C41 C45 122.97(15) . . ?
C40 C41 C36 116.36(16) . . ?
C40 C41 C45 120.67(16) . . ?
C37 C42 H42 107.7 . . ?
C37 C42 C43 112.19(14) . . ?
C37 C42 C44 110.46(14) . . ?
C43 C42 H42 107.7 . . ?
C43 C42 C44 110.76(16) . . ?
C44 C42 H42 107.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45 107.8 . . ?
C41 C45 C46 111.45(15) . . ?
C41 C45 C47 111.14(16) . . ?
C46 C45 H45 107.8 . . ?
C47 C45 H45 107.8 . . ?
C47 C45 C46 110.63(16) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 N33 117.80(15) . . ?
C49 C48 C53 124.07(15) . . ?
C53 C48 N33 117.98(14) . . ?
C48 C49 C50 116.51(17) . . ?
C48 C49 C54 123.31(15) . . ?
C50 C49 C54 120.16(16) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 120.92(17) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 121.09(16) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.83(17) . . ?
C53 C52 H52 119.6 . . ?
C48 C53 C57 121.81(14) . . ?
C52 C53 C48 116.58(16) . . ?
C52 C53 C57 121.53(16) . . ?
C49 C54 H54 108.0 . . ?
C49 C54 C55 110.39(18) . . ?
C49 C54 C56 111.67(17) . . ?
C55 C54 H54 108.0 . . ?
C55 C54 C56 110.57(16) . . ?
C56 C54 H54 108.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H56B C56 H56A 109.5 . . ?
H56C C56 H56A 109.5 . . ?
C53 C57 H57 107.8 . . ?
C53 C57 C58 113.51(15) . . ?
C53 C57 C59 109.52(17) . . ?
C58 C57 H57 107.8 . . ?
C58 C57 C59 110.11(18) . . ?
C59 C57 H57 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 N61 C64 108.73(13) . . ?
C62 N61 C65 127.78(13) . . ?
C64 N61 C65 123.45(13) . . ?
N61 C62 H62 125.9 . . ?
N63 C62 N61 108.20(14) . . ?
N63 C62 H62 125.9 . . ?
C62 N63 C63 108.80(13) . . ?
C62 N63 C77 126.57(13) . . ?
C63 N63 C77 124.51(13) . . ?
N63 C63 H63 126.5 . . ?
C64 C63 N63 106.97(14) . . ?
C64 C63 H63 126.5 . . ?
N61 C64 H64 126.4 . . ?
C63 C64 N61 107.30(15) . . ?
C63 C64 H64 126.4 . . ?
C66 C65 N61 118.38(15) . . ?
C66 C65 C70 123.97(15) . . ?
C70 C65 N61 117.47(14) . . ?
C65 C66 C67 116.58(17) . . ?
C65 C66 C71 123.19(15) . . ?
C67 C66 C71 120.19(16) . . ?
C66 C67 H67 119.5 . . ?
C68 C67 C66 121.03(18) . . ?
C68 C67 H67 119.5 . . ?
C67 C68 H68 119.5 . . ?
C67 C68 C69 121.02(17) . . ?
C69 C68 H68 119.5 . . ?
C68 C69 H69 119.6 . . ?
C68 C69 C70 120.78(18) . . ?
C70 C69 H69 119.6 . . ?
C65 C70 C74 121.80(15) . . ?
C69 C70 C65 116.59(17) . . ?
C69 C70 C74 121.50(17) . . ?
C66 C71 H71 107.9 . . ?
C66 C71 C72 110.27(17) . . ?
C66 C71 C73 112.41(16) . . ?
C72 C71 H71 107.9 . . ?
C72 C71 C73 110.19(16) . . ?
C73 C71 H71 107.9 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74 107.8 . . ?
C70 C74 C75 109.33(18) . . ?
C70 C74 C76 113.74(17) . . ?
C75 C74 H74 107.8 . . ?
C76 C74 H74 107.8 . . ?
C76 C74 C75 110.12(18) . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
C74 C75 H75A 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H75B C75 H75A 109.5 . . ?
H75C C75 H75A 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 N63 117.25(14) . . ?
C78 C77 C82 124.64(15) . . ?
C82 C77 N63 118.08(15) . . ?
C77 C78 C79 116.25(16) . . ?
C77 C78 C83 122.94(15) . . ?
C79 C78 C83 120.81(16) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 C78 120.99(17) . . ?
C80 C79 H79 119.5 . . ?
C79 C80 H80 119.6 . . ?
C81 C80 C79 120.80(16) . . ?
C81 C80 H80 119.6 . . ?
C80 C81 H81 119.4 . . ?
C80 C81 C82 121.17(17) . . ?
C82 C81 H81 119.4 . . ?
C77 C82 C86 121.93(15) . . ?
C81 C82 C77 116.16(16) . . ?
C81 C82 C86 121.89(16) . . ?
C78 C83 H83 107.4 . . ?
C84 C83 C78 111.38(16) . . ?
C84 C83 H83 107.4 . . ?
C84 C83 C85 111.07(19) . . ?
C85 C83 C78 111.89(15) . . ?
C85 C83 H83 107.4 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C86 H86 107.8 . . ?
C82 C86 C87 113.08(16) . . ?
C82 C86 C88 110.72(15) . . ?
C87 C86 H86 107.8 . . ?
C87 C86 C88 109.51(17) . . ?
C88 C86 H86 107.8 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 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
Si1 C1 C2 C3 -173.86(13) . . . . ?
Si1 C1 C6 C5 175.77(15) . . . . ?
Si1 C7 C8 C9 -176.67(16) . . . . ?
Si1 C7 C12 C11 176.90(17) . . . . ?
F1 Si1 C1 C2 -111.24(13) . . . . ?
F1 Si1 C1 C6 72.98(16) . . . . ?
C1 C2 C3 C4 -2.4(3) . . . . ?
F2 Si1 C1 C2 159.80(13) . . . . ?
F2 Si1 C1 C6 -15.98(15) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
F3 Si1 C1 C2 -25.27(13) . . . . ?
F3 Si1 C1 C6 158.96(14) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C4 C5 C6 C1 -1.6(3) . . . . ?
C6 C1 C2 C3 2.2(2) . . . . ?
C7 Si1 C1 C2 66.48(15) . . . . ?
C7 Si1 C1 C6 -109.30(15) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C8 C7 C12 C11 1.4(3) . . . . ?
C8 C9 C10 C11 1.5(4) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C10 C11 C12 C7 -0.1(4) . . . . ?
C12 C7 C8 C9 -1.2(3) . . . . ?
Si2 C13 C14 C15 -177.52(16) . . . . ?
Si2 C13 C18 C17 175.09(14) . . . . ?
Si2 C19 C20 C21 -178.86(19) . . . . ?
Si2 C19 C24 C23 178.86(16) . . . . ?
F4 Si2 C13 C14 -72.53(16) . . . . ?
F4 Si2 C13 C18 110.67(14) . . . . ?
F4 Si2 C19 C20 -114.64(16) . . . . ?
F4 Si2 C19 C24 67.79(17) . . . . ?
F5 Si2 C13 C14 16.46(15) . . . . ?
F5 Si2 C13 C18 -160.34(14) . . . . ?
F5 Si2 C19 C20 156.59(16) . . . . ?
F5 Si2 C19 C24 -20.98(16) . . . . ?
F6 Si2 C13 C14 -158.59(15) . . . . ?
F6 Si2 C13 C18 24.61(14) . . . . ?
F6 Si2 C19 C20 -28.82(16) . . . . ?
F6 Si2 C19 C24 153.60(15) . . . . ?
C13 Si2 C19 C20 63.01(18) . . . . ?
C13 Si2 C19 C24 -114.56(15) . . . . ?
C13 C14 C15 C16 2.2(3) . . . . ?
C14 C13 C18 C17 -1.9(3) . . . . ?
C14 C15 C16 C17 -1.4(3) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C16 C17 C18 C13 2.7(3) . . . . ?
C18 C13 C14 C15 -0.6(3) . . . . ?
C19 Si2 C13 C14 109.79(15) . . . . ?
C19 Si2 C13 C18 -67.01(16) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C19 C24 C23 1.2(3) . . . . ?
C20 C21 C22 C23 1.0(4) . . . . ?
C21 C22 C23 C24 -1.0(4) . . . . ?
C22 C23 C24 C19 -0.1(3) . . . . ?
C24 C19 C20 C21 -1.1(3) . . . . ?
N31 C32 N33 C34 0.31(17) . . . . ?
N31 C32 N33 C48 175.90(14) . . . . ?
N31 C36 C37 C38 -179.35(14) . . . . ?
N31 C36 C37 C42 1.8(2) . . . . ?
N31 C36 C41 C40 179.18(14) . . . . ?
N31 C36 C41 C45 -1.2(2) . . . . ?
C32 N31 C35 C34 -0.14(19) . . . . ?
C32 N31 C36 C37 -89.78(19) . . . . ?
C32 N31 C36 C41 91.58(19) . . . . ?
C32 N33 C34 C35 -0.39(19) . . . . ?
C32 N33 C48 C49 -73.0(2) . . . . ?
C32 N33 C48 C53 111.30(18) . . . . ?
N33 C34 C35 N31 0.32(19) . . . . ?
N33 C48 C49 C50 -176.33(15) . . . . ?
N33 C48 C49 C54 5.1(3) . . . . ?
N33 C48 C53 C52 175.83(15) . . . . ?
N33 C48 C53 C57 -7.1(2) . . . . ?
C34 N33 C48 C49 101.96(19) . . . . ?
C34 N33 C48 C53 -73.8(2) . . . . ?
C35 N31 C32 N33 -0.11(17) . . . . ?
C35 N31 C36 C37 99.16(19) . . . . ?
C35 N31 C36 C41 -79.47(19) . . . . ?
C36 N31 C32 N33 -172.33(14) . . . . ?
C36 N31 C35 C34 172.25(14) . . . . ?
C36 C37 C38 C39 0.4(2) . . . . ?
C36 C37 C42 C43 -138.41(16) . . . . ?
C36 C37 C42 C44 97.48(19) . . . . ?
C36 C41 C45 C46 120.74(19) . . . . ?
C36 C41 C45 C47 -115.35(19) . . . . ?
C37 C36 C41 C40 0.6(2) . . . . ?
C37 C36 C41 C45 -179.72(15) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
C38 C37 C42 C43 42.8(2) . . . . ?
C38 C37 C42 C44 -81.3(2) . . . . ?
C38 C39 C40 C41 -0.4(3) . . . . ?
C39 C40 C41 C36 0.0(2) . . . . ?
C39 C40 C41 C45 -179.65(16) . . . . ?
C40 C41 C45 C46 -59.6(2) . . . . ?
C40 C41 C45 C47 64.3(2) . . . . ?
C41 C36 C37 C38 -0.8(2) . . . . ?
C41 C36 C37 C42 -179.65(15) . . . . ?
C42 C37 C38 C39 179.25(16) . . . . ?
C48 N33 C34 C35 -176.12(14) . . . . ?
C48 C49 C50 C51 1.0(3) . . . . ?
C48 C49 C54 C55 104.9(2) . . . . ?
C48 C49 C54 C56 -131.61(19) . . . . ?
C48 C53 C57 C58 154.18(17) . . . . ?
C48 C53 C57 C59 -82.3(2) . . . . ?
C49 C48 C53 C52 0.4(2) . . . . ?
C49 C48 C53 C57 177.46(16) . . . . ?
C49 C50 C51 C52 -0.6(3) . . . . ?
C50 C49 C54 C55 -73.6(2) . . . . ?
C50 C49 C54 C56 49.9(2) . . . . ?
C50 C51 C52 C53 0.1(3) . . . . ?
C51 C52 C53 C48 0.0(3) . . . . ?
C51 C52 C53 C57 -177.04(17) . . . . ?
C52 C53 C57 C58 -28.9(2) . . . . ?
C52 C53 C57 C59 94.6(2) . . . . ?
C53 C48 C49 C50 -0.9(3) . . . . ?
C53 C48 C49 C54 -179.46(17) . . . . ?
C54 C49 C50 C51 179.60(18) . . . . ?
N61 C62 N63 C63 0.29(18) . . . . ?
N61 C62 N63 C77 176.43(14) . . . . ?
N61 C65 C66 C67 173.88(15) . . . . ?
N61 C65 C66 C71 -8.3(2) . . . . ?
N61 C65 C70 C69 -173.47(15) . . . . ?
N61 C65 C70 C74 10.2(2) . . . . ?
C62 N61 C64 C63 0.55(19) . . . . ?
C62 N61 C65 C66 73.1(2) . . . . ?
C62 N61 C65 C70 -111.51(18) . . . . ?
C62 N63 C63 C64 0.05(19) . . . . ?
C62 N63 C77 C78 -95.96(19) . . . . ?
C62 N63 C77 C82 86.0(2) . . . . ?
N63 C63 C64 N61 -0.4(2) . . . . ?
N63 C77 C78 C79 -178.70(14) . . . . ?
N63 C77 C78 C83 1.8(2) . . . . ?
N63 C77 C82 C81 178.37(14) . . . . ?
N63 C77 C82 C86 -3.4(2) . . . . ?
C63 N63 C77 C78 79.6(2) . . . . ?
C63 N63 C77 C82 -98.46(19) . . . . ?
C64 N61 C62 N63 -0.52(18) . . . . ?
C64 N61 C65 C66 -104.17(19) . . . . ?
C64 N61 C65 C70 71.2(2) . . . . ?
C65 N61 C62 N63 -178.14(14) . . . . ?
C65 N61 C64 C63 178.30(15) . . . . ?
C65 C66 C67 C68 -0.3(3) . . . . ?
C65 C66 C71 C72 -103.8(2) . . . . ?
C65 C66 C71 C73 132.83(18) . . . . ?
C65 C70 C74 C75 80.0(2) . . . . ?
C65 C70 C74 C76 -156.45(17) . . . . ?
C66 C65 C70 C69 1.6(3) . . . . ?
C66 C65 C70 C74 -174.77(16) . . . . ?
C66 C67 C68 C69 1.1(3) . . . . ?
C67 C66 C71 C72 73.9(2) . . . . ?
C67 C66 C71 C73 -49.5(2) . . . . ?
C67 C68 C69 C70 -0.7(3) . . . . ?
C68 C69 C70 C65 -0.7(3) . . . . ?
C68 C69 C70 C74 175.72(17) . . . . ?
C69 C70 C74 C75 -96.2(2) . . . . ?
C69 C70 C74 C76 27.3(3) . . . . ?
C70 C65 C66 C67 -1.2(3) . . . . ?
C70 C65 C66 C71 176.63(16) . . . . ?
C71 C66 C67 C68 -178.11(17) . . . . ?
C77 N63 C63 C64 -176.19(15) . . . . ?
C77 C78 C79 C80 0.7(2) . . . . ?
C77 C78 C83 C84 111.9(2) . . . . ?
C77 C78 C83 C85 -123.1(2) . . . . ?
C77 C82 C86 C87 144.07(18) . . . . ?
C77 C82 C86 C88 -92.6(2) . . . . ?
C78 C77 C82 C81 0.5(2) . . . . ?
C78 C77 C82 C86 178.72(16) . . . . ?
C78 C79 C80 C81 -0.3(3) . . . . ?
C79 C78 C83 C84 -67.5(2) . . . . ?
C79 C78 C83 C85 57.4(2) . . . . ?
C79 C80 C81 C82 0.0(3) . . . . ?
C80 C81 C82 C77 -0.1(3) . . . . ?
C80 C81 C82 C86 -178.31(17) . . . . ?
C81 C82 C86 C87 -37.8(2) . . . . ?
C81 C82 C86 C88 85.6(2) . . . . ?
C82 C77 C78 C79 -0.8(2) . . . . ?
C82 C77 C78 C83 179.77(16) . . . . ?
C83 C78 C79 C80 -179.85(16) . . . . ?

_olex2_date_sample_data_collection 2022-11-10
_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 2.612
_oxdiff_exptl_absorpt_empirical_full_min 0.543
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
####################################################################### 
# 
# 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_jg332_exp_1700
_database_code_depnum_ccdc_archive 'CCDC 2240923'
loop_
_audit_author_name
_audit_author_address
'Jan Gnidovec'
;Jozef Stefan Institute
Slovenia
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2022-12-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_version_number            2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H37 N2, C18 H15 F2 Ge, C2 H3 N'
_chemical_formula_sum            'C47 H55 F2 Ge N3'
_chemical_formula_weight         772.53
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C47 H55 N2 Ge F3'
_chemical_oxdiff_usercomment     'JG 332'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.47567(14)
_cell_length_b                   15.37320(15)
_cell_length_c                   18.83773(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4192.10(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22818
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.3990
_cell_measurement_theta_min      2.8410
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.592
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -5 1 0.0834
-2 -2 -12 0.1852
3 -7 -8 0.1505
6 -7 3 0.1067
-5 8 4 0.1210
-3 7 8 0.1562
2 2 12 0.1991
-5 2 -10 0.2154
7 7 0 0.0846
-3 -9 2 0.1039
3 9 -2 0.1240
-8 2 6 0.1038
2 -6 9 0.1649
4 3 -10 0.2057
-9 -1 -2 0.1192

_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.2
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
-8.0523 -5.0067 1.3583 0.9732 -0.0246 -0.2288
-1.7443 -2.1699 -11.7138 0.1249 0.9516 -0.2809
2.8959 -6.5989 -8.3682 0.1166 0.8932 0.4342
6.4650 -6.9574 2.5163 0.0133 0.1094 0.9939
-5.2344 7.7324 3.6869 -0.0774 -0.5975 -0.7981
-3.0163 6.6822 8.1955 -0.1153 -0.8841 -0.4529
1.6208 2.3161 11.7019 -0.1256 -0.9569 0.2620
-4.8146 2.1391 -10.1689 0.0867 0.6560 -0.7498
6.5142 7.1793 0.1842 -0.9831 -0.1829 0.0123
-2.5740 -9.4981 1.6778 0.8648 0.1603 0.4758
2.6071 9.4894 -1.6650 -0.8666 -0.1606 -0.4724
-7.8661 2.1368 6.1582 0.5369 -0.6289 -0.5623
2.1547 -6.3750 8.9869 0.3887 -0.4529 0.8023
4.1488 2.7690 -10.4305 -0.6437 0.7524 -0.1397
-9.2313 -1.3624 -1.5101 0.7771 0.0609 -0.6264

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34996
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.370
_diffrn_reflns_theta_min         3.711
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -17.00   1.00    6.70    --  -41.11 -57.00-150.00   92
  2  ω    -68.00  31.00   1.00    6.70    --  -41.11  57.00   0.00   99
  3  ω     23.00  65.00   1.00    6.70    --   41.11 -77.00  30.00   42
  4  ω    -19.00  73.00   1.00    6.70    --   41.11 -77.00 120.00   92
  5  ω    -21.00   9.00   1.00    6.70    --   41.11 -77.00  90.00   30
  6  ω    -18.00   9.00   1.00    6.70    --   41.11 -77.00-120.00   27
  7  ω     78.00 120.00   1.00   26.78    --  103.58 -80.00 -58.65   42
  8  ω     31.00  67.00   1.00   26.78    --  103.58 -80.00 -58.65   36
  9  ω     74.00 107.00   1.00   26.78    --  103.58 -80.00 121.76   33
 10  ω     34.00  92.00   1.00   26.78    --  103.58 -45.00 -30.00   58
 11  ω     72.00  99.00   1.00   26.78    --  103.58 -80.00 -16.95   27
 12  ω    116.00 172.00   1.00   26.78    --  103.58  77.00 120.00   56
 13  ω    113.00 177.00   1.00   26.78    --  103.58  77.00-150.00   64
 14  ω    107.00 163.00   1.00   26.78    --  103.58  77.00   0.00   56
 15  ω     26.00 108.00   1.00   26.78    --  103.58 -80.00-152.99   82
 16  ω     75.00 102.00   1.00   26.78    --  103.58 -80.00-142.25   27
 17  ω     91.00 117.00   1.00   26.78    --  103.58 -45.00  60.00   26
 18  ω     40.00  85.00   1.00   26.78    --  103.58 -45.00  60.00   45
 19  ω     78.00 139.00   1.00   26.78    --  103.58  45.00-180.00   61
 20  ω    129.00 167.00   1.00   26.78    --  103.58  77.00  90.00   38
 21  ω     78.00 176.00   1.00   26.78    --  103.58  45.00 -90.00   98
 22  ω     86.00 113.00   1.00   26.78    --  103.58 -80.00 160.15   27
 23  ω     56.00 135.00   1.00   26.78    --  103.58 -80.00  63.00   79
 24  ω     78.00 103.00   1.00   26.78    --  103.58 -80.00  14.44   25
 25  ω     38.00 102.00   1.00   26.78    --  103.58 -80.00 -86.83   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0763195000
_diffrn_orient_matrix_UB_12      -0.0680217000
_diffrn_orient_matrix_UB_13      0.0133001000
_diffrn_orient_matrix_UB_21      0.0108643000
_diffrn_orient_matrix_UB_22      -0.0333639000
_diffrn_orient_matrix_UB_23      -0.0766717000
_diffrn_orient_matrix_UB_31      0.0734062000
_diffrn_orient_matrix_UB_32      -0.0655346000
_diffrn_orient_matrix_UB_33      0.0251904000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                7783
_reflns_number_total             8093
_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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 3334 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8093
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+0.3279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C35(H35), C44(H44), C47(H47)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30), C40(H40), C41(H41), C42(H42)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C53(H53A,H53B,H53C)
;
_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
Ge1 Ge 0.57259(2) 0.52898(2) 0.78648(2) 0.02123(8) Uani 1 1 d . . . . .
F1 F 0.63017(9) 0.56438(9) 0.69780(7) 0.0280(3) Uani 1 1 d . . . . .
C1 C 0.61676(17) 0.63686(16) 0.82940(13) 0.0251(5) Uani 1 1 d . . . . .
F2 F 0.52250(9) 0.49315(9) 0.87660(7) 0.0278(3) Uani 1 1 d . . . . .
C2 C 0.5830(2) 0.71634(17) 0.80806(14) 0.0323(5) Uani 1 1 d . . . . .
H2 H 0.537584 0.718672 0.771735 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6142(2) 0.79364(18) 0.83869(17) 0.0429(7) Uani 1 1 d . . . . .
H3 H 0.589401 0.847864 0.823843 0.052 Uiso 1 1 calc R U . . .
C4 C 0.6816(2) 0.79081(19) 0.89079(17) 0.0434(7) Uani 1 1 d . . . . .
H4 H 0.703449 0.843144 0.911691 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7168(2) 0.7116(2) 0.91230(16) 0.0406(6) Uani 1 1 d . . . . .
H5 H 0.763383 0.709434 0.947807 0.049 Uiso 1 1 calc R U . . .
C6 C 0.68434(19) 0.63479(17) 0.88207(14) 0.0325(5) Uani 1 1 d . . . . .
H6 H 0.708452 0.580508 0.897482 0.039 Uiso 1 1 calc R U . . .
C7 C 0.65164(15) 0.42598(14) 0.78817(13) 0.0242(4) Uani 1 1 d . . . . .
C8 C 0.61439(18) 0.34482(17) 0.80379(15) 0.0315(6) Uani 1 1 d . . . . .
H8 H 0.549822 0.339562 0.811733 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6701(2) 0.27113(18) 0.80798(17) 0.0395(6) Uani 1 1 d . . . . .
H9 H 0.643215 0.215925 0.817361 0.047 Uiso 1 1 calc R U . . .
C10 C 0.7642(2) 0.27835(18) 0.79849(15) 0.0377(6) Uani 1 1 d . . . . .
H10 H 0.802509 0.228419 0.802463 0.045 Uiso 1 1 calc R U . . .
C11 C 0.80258(18) 0.35842(18) 0.78320(16) 0.0359(5) Uani 1 1 d . . . . .
H11 H 0.867473 0.363562 0.776947 0.043 Uiso 1 1 calc R U . . .
C12 C 0.74662(17) 0.43161(17) 0.77691(14) 0.0295(5) Uani 1 1 d . . . . .
H12 H 0.773447 0.486020 0.764796 0.035 Uiso 1 1 calc R U . . .
C13 C 0.45033(15) 0.52366(15) 0.74208(12) 0.0234(4) Uani 1 1 d . . . . .
C14 C 0.43654(17) 0.54411(15) 0.67082(12) 0.0275(5) Uani 1 1 d . . . . .
H14 H 0.487388 0.562271 0.642592 0.033 Uiso 1 1 calc R U . . .
C15 C 0.34872(18) 0.53821(18) 0.64044(14) 0.0327(5) Uani 1 1 d . . . . .
H15 H 0.340541 0.551593 0.591614 0.039 Uiso 1 1 calc R U . . .
C16 C 0.27391(19) 0.5131(2) 0.68072(16) 0.0380(6) Uani 1 1 d . . . . .
H16 H 0.214109 0.510155 0.660093 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2866(2) 0.4923(2) 0.75136(17) 0.0471(8) Uani 1 1 d . . . . .
H17 H 0.235402 0.474663 0.779377 0.056 Uiso 1 1 calc R U . . .
C18 C 0.37413(17) 0.49718(19) 0.78172(16) 0.0360(6) Uani 1 1 d . . . . .
H18 H 0.382007 0.482170 0.830264 0.043 Uiso 1 1 calc R U . . .
N21 N 0.71580(14) 0.59675(12) 0.51978(10) 0.0218(4) Uani 1 1 d . . . . .
C22 C 0.75357(16) 0.57153(14) 0.58060(12) 0.0220(4) Uani 1 1 d . . . . .
H22 H 0.722806 0.566502 0.624956 0.026 Uiso 1 1 calc R U . . .
N23 N 0.84296(13) 0.55444(12) 0.56817(10) 0.0212(4) Uani 1 1 d . . . . .
C24 C 0.78173(17) 0.59577(15) 0.46673(12) 0.0242(4) Uani 1 1 d . . . . .
H24 H 0.772739 0.611138 0.418371 0.029 Uiso 1 1 calc R U . . .
C25 C 0.86156(16) 0.56869(15) 0.49691(12) 0.0237(4) Uani 1 1 d . . . . .
H25 H 0.919259 0.560943 0.473720 0.028 Uiso 1 1 calc R U . . .
C26 C 0.90993(15) 0.52973(17) 0.62176(12) 0.0251(4) Uani 1 1 d . . . . .
C27 C 0.94521(17) 0.44497(17) 0.62052(14) 0.0310(5) Uani 1 1 d . . . . .
C28 C 1.00937(19) 0.4234(2) 0.67329(16) 0.0390(6) Uani 1 1 d . . . . .
H28 H 1.036091 0.367005 0.673772 0.047 Uiso 1 1 calc R U . . .
C29 C 1.03422(18) 0.4827(2) 0.72436(16) 0.0415(7) Uani 1 1 d . . . . .
H29 H 1.076172 0.466050 0.760684 0.050 Uiso 1 1 calc R U . . .
C30 C 0.99903(18) 0.5663(2) 0.72362(14) 0.0362(6) Uani 1 1 d . . . . .
H30 H 1.017770 0.606348 0.759184 0.043 Uiso 1 1 calc R U . . .
C31 C 0.93647(17) 0.59282(17) 0.67159(12) 0.0281(5) Uani 1 1 d . . . . .
C32 C 0.9177(2) 0.37768(17) 0.56530(15) 0.0365(6) Uani 1 1 d . . . . .
H32 H 0.866239 0.402345 0.536184 0.044 Uiso 1 1 calc R U . . .
C33 C 0.8837(3) 0.2941(2) 0.5996(2) 0.0612(10) Uani 1 1 d . . . . .
H33A H 0.932463 0.270037 0.629908 0.092 Uiso 1 1 calc R U . . .
H33B H 0.867930 0.251834 0.562549 0.092 Uiso 1 1 calc R U . . .
H33C H 0.828899 0.306416 0.628377 0.092 Uiso 1 1 calc R U . . .
C34 C 0.9991(3) 0.3584(2) 0.51580(18) 0.0519(8) Uani 1 1 d . . . . .
H34A H 1.018987 0.412334 0.492672 0.078 Uiso 1 1 calc R U . . .
H34B H 0.979880 0.316285 0.479637 0.078 Uiso 1 1 calc R U . . .
H34C H 1.050396 0.334246 0.543402 0.078 Uiso 1 1 calc R U . . .
C35 C 0.90046(18) 0.68547(17) 0.67226(14) 0.0304(5) Uani 1 1 d . . . . .
H35 H 0.865978 0.695636 0.627016 0.037 Uiso 1 1 calc R U . . .
C36 C 0.9798(2) 0.7512(2) 0.67605(16) 0.0416(7) Uani 1 1 d . . . . .
H36A H 1.010519 0.746501 0.722263 0.062 Uiso 1 1 calc R U . . .
H36B H 0.955343 0.810134 0.670084 0.062 Uiso 1 1 calc R U . . .
H36C H 1.024433 0.738865 0.638216 0.062 Uiso 1 1 calc R U . . .
C37 C 0.8334(2) 0.6993(2) 0.73417(17) 0.0452(7) Uani 1 1 d . . . . .
H37A H 0.781972 0.658217 0.730178 0.068 Uiso 1 1 calc R U . . .
H37B H 0.809591 0.758964 0.732809 0.068 Uiso 1 1 calc R U . . .
H37C H 0.865916 0.689675 0.779138 0.068 Uiso 1 1 calc R U . . .
C38 C 0.61936(16) 0.62087(16) 0.51036(13) 0.0244(5) Uani 1 1 d . . . . .
C39 C 0.59517(17) 0.70731(17) 0.52233(14) 0.0300(5) Uani 1 1 d . . . . .
C40 C 0.5012(2) 0.72778(19) 0.51568(17) 0.0390(6) Uani 1 1 d . . . . .
H40 H 0.480798 0.785411 0.524948 0.047 Uiso 1 1 calc R U . . .
C41 C 0.43814(19) 0.6653(2) 0.49589(17) 0.0411(6) Uani 1 1 d . . . . .
H41 H 0.374801 0.680677 0.491747 0.049 Uiso 1 1 calc R U . . .
C42 C 0.46483(19) 0.58086(19) 0.48191(14) 0.0352(6) Uani 1 1 d . . . . .
H42 H 0.420318 0.539390 0.466821 0.042 Uiso 1 1 calc R U . . .
C43 C 0.55746(17) 0.55606(17) 0.48992(12) 0.0278(5) Uani 1 1 d . . . . .
C44 C 0.66483(19) 0.77636(18) 0.54296(18) 0.0372(6) Uani 1 1 d . . . . .
H44 H 0.727747 0.751219 0.535235 0.045 Uiso 1 1 calc R U . . .
C45 C 0.6566(3) 0.7979(3) 0.6210(2) 0.0708(12) Uani 1 1 d . . . . .
H45A H 0.596753 0.825595 0.629997 0.106 Uiso 1 1 calc R U . . .
H45B H 0.706397 0.837650 0.634637 0.106 Uiso 1 1 calc R U . . .
H45C H 0.661215 0.744274 0.648947 0.106 Uiso 1 1 calc R U . . .
C46 C 0.6571(3) 0.8574(3) 0.4963(3) 0.0729(13) Uani 1 1 d . . . . .
H46A H 0.662563 0.840723 0.446302 0.109 Uiso 1 1 calc R U . . .
H46B H 0.706683 0.898179 0.508504 0.109 Uiso 1 1 calc R U . . .
H46C H 0.597116 0.885294 0.504309 0.109 Uiso 1 1 calc R U . . .
C47 C 0.58650(19) 0.46231(18) 0.47830(14) 0.0340(5) Uani 1 1 d . . . . .
H47 H 0.655534 0.460261 0.479209 0.041 Uiso 1 1 calc R U . . .
C48 C 0.5549(3) 0.4285(3) 0.4063(2) 0.0594(10) Uani 1 1 d . . . . .
H48A H 0.487360 0.424941 0.405483 0.089 Uiso 1 1 calc R U . . .
H48B H 0.581140 0.370534 0.398244 0.089 Uiso 1 1 calc R U . . .
H48C H 0.576023 0.468147 0.368989 0.089 Uiso 1 1 calc R U . . .
C49 C 0.5510(3) 0.4047(2) 0.5387(2) 0.0613(11) Uani 1 1 d . . . . .
H49A H 0.574365 0.426762 0.584067 0.092 Uiso 1 1 calc R U . . .
H49B H 0.572657 0.344976 0.531525 0.092 Uiso 1 1 calc R U . . .
H49C H 0.483336 0.405620 0.539051 0.092 Uiso 1 1 calc R U . . .
N51 N 0.7786(3) 0.0658(3) 0.5624(3) 0.0883(14) Uani 1 1 d . . . . .
C52 C 0.7276(3) 0.1130(3) 0.5870(2) 0.0577(9) Uani 1 1 d . . . . .
C53 C 0.6625(3) 0.1726(3) 0.6190(2) 0.0574(9) Uani 1 1 d . . . . .
H53A H 0.657450 0.224947 0.589564 0.086 Uiso 1 1 calc R U . . .
H53B H 0.684119 0.188664 0.666508 0.086 Uiso 1 1 calc R U . . .
H53C H 0.601911 0.144541 0.622579 0.086 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
Ge1 F1 1.9445(13) . ?
Ge1 C1 1.953(2) . ?
Ge1 F2 1.9265(13) . ?
Ge1 C7 1.954(2) . ?
Ge1 C13 1.959(2) . ?
C1 C2 1.376(4) . ?
C1 C6 1.394(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(3) . ?
C7 C12 1.394(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 C18 1.393(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
N21 C22 1.327(3) . ?
N21 C24 1.382(3) . ?
N21 C38 1.455(3) . ?
C22 H22 0.9500 . ?
C22 N23 1.341(3) . ?
N23 C25 1.387(3) . ?
N23 C26 1.450(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.354(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.400(4) . ?
C26 C31 1.403(4) . ?
C27 C28 1.400(4) . ?
C27 C32 1.520(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(4) . ?
C31 C35 1.517(4) . ?
C32 H32 1.0000 . ?
C32 C33 1.520(4) . ?
C32 C34 1.531(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.531(4) . ?
C35 C37 1.532(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.393(4) . ?
C38 C43 1.394(4) . ?
C39 C40 1.402(4) . ?
C39 C44 1.515(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.402(4) . ?
C43 C47 1.517(4) . ?
C44 H44 1.0000 . ?
C44 C45 1.511(5) . ?
C44 C46 1.529(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 1.0000 . ?
C47 C48 1.522(4) . ?
C47 C49 1.530(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
N51 C52 1.135(5) . ?
C52 C53 1.445(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
F1 Ge1 C1 88.72(8) . . ?
F1 Ge1 C7 89.42(8) . . ?
F1 Ge1 C13 91.84(8) . . ?
C1 Ge1 C7 119.32(10) . . ?
C1 Ge1 C13 120.53(10) . . ?
F2 Ge1 F1 176.73(6) . . ?
F2 Ge1 C1 90.07(8) . . ?
F2 Ge1 C7 88.53(8) . . ?
F2 Ge1 C13 91.39(8) . . ?
C7 Ge1 C13 120.15(10) . . ?
C2 C1 Ge1 121.14(19) . . ?
C2 C1 C6 118.5(2) . . ?
C6 C1 Ge1 120.35(19) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 Ge1 120.23(17) . . ?
C8 C7 C12 118.1(2) . . ?
C12 C7 Ge1 121.66(18) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.7(2) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 Ge1 122.10(18) . . ?
C18 C13 Ge1 119.92(18) . . ?
C18 C13 C14 118.0(2) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.1(3) . . ?
C17 C18 H18 119.5 . . ?
C22 N21 C24 109.67(19) . . ?
C22 N21 C38 125.08(19) . . ?
C24 N21 C38 125.24(19) . . ?
N21 C22 H22 126.2 . . ?
N21 C22 N23 107.70(19) . . ?
N23 C22 H22 126.2 . . ?
C22 N23 C25 108.99(19) . . ?
C22 N23 C26 125.08(19) . . ?
C25 N23 C26 125.84(19) . . ?
N21 C24 H24 126.6 . . ?
C25 C24 N21 106.8(2) . . ?
C25 C24 H24 126.6 . . ?
N23 C25 H25 126.6 . . ?
C24 C25 N23 106.8(2) . . ?
C24 C25 H25 126.6 . . ?
C27 C26 N23 118.4(2) . . ?
C27 C26 C31 123.7(2) . . ?
C31 C26 N23 117.9(2) . . ?
C26 C27 C28 116.8(3) . . ?
C26 C27 C32 123.3(2) . . ?
C28 C27 C32 119.9(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.9(2) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.2(3) . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C35 124.1(2) . . ?
C30 C31 C26 116.4(2) . . ?
C30 C31 C35 119.5(2) . . ?
C27 C32 H32 108.2 . . ?
C27 C32 C33 111.7(3) . . ?
C27 C32 C34 110.3(3) . . ?
C33 C32 H32 108.2 . . ?
C33 C32 C34 110.1(3) . . ?
C34 C32 H32 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35 108.1 . . ?
C31 C35 C36 111.2(2) . . ?
C31 C35 C37 110.8(2) . . ?
C36 C35 H35 108.1 . . ?
C36 C35 C37 110.4(2) . . ?
C37 C35 H35 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 N21 117.7(2) . . ?
C39 C38 C43 124.4(2) . . ?
C43 C38 N21 117.9(2) . . ?
C38 C39 C40 116.3(2) . . ?
C38 C39 C44 122.9(2) . . ?
C40 C39 C44 120.8(2) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.5(3) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 C42 116.7(2) . . ?
C38 C43 C47 122.7(2) . . ?
C42 C43 C47 120.5(2) . . ?
C39 C44 H44 107.3 . . ?
C39 C44 C46 112.0(3) . . ?
C45 C44 C39 110.5(3) . . ?
C45 C44 H44 107.3 . . ?
C45 C44 C46 112.0(3) . . ?
C46 C44 H44 107.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47 107.7 . . ?
C43 C47 C48 111.7(3) . . ?
C43 C47 C49 110.4(2) . . ?
C48 C47 H47 107.7 . . ?
C48 C47 C49 111.3(3) . . ?
C49 C47 H47 107.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N51 C52 C53 179.4(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
Ge1 C1 C2 C3 179.9(2) . . . . ?
Ge1 C1 C6 C5 179.3(2) . . . . ?
Ge1 C7 C8 C9 -177.5(2) . . . . ?
Ge1 C7 C12 C11 175.5(2) . . . . ?
Ge1 C13 C14 C15 178.87(19) . . . . ?
Ge1 C13 C18 C17 -179.6(2) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C4 C5 C6 C1 0.7(5) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
C7 C8 C9 C10 1.8(4) . . . . ?
C8 C7 C12 C11 -1.8(4) . . . . ?
C8 C9 C10 C11 -1.5(5) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C10 C11 C12 C7 2.1(4) . . . . ?
C12 C7 C8 C9 -0.1(4) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C14 C13 C18 C17 -0.8(4) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C17 C18 C13 0.6(5) . . . . ?
C18 C13 C14 C15 0.1(4) . . . . ?
N21 C22 N23 C25 -0.6(2) . . . . ?
N21 C22 N23 C26 176.3(2) . . . . ?
N21 C24 C25 N23 -0.6(3) . . . . ?
N21 C38 C39 C40 -177.5(2) . . . . ?
N21 C38 C39 C44 1.3(4) . . . . ?
N21 C38 C43 C42 179.4(2) . . . . ?
N21 C38 C43 C47 0.9(3) . . . . ?
C22 N21 C24 C25 0.2(3) . . . . ?
C22 N21 C38 C39 88.1(3) . . . . ?
C22 N21 C38 C43 -92.0(3) . . . . ?
C22 N23 C25 C24 0.7(3) . . . . ?
C22 N23 C26 C27 111.5(3) . . . . ?
C22 N23 C26 C31 -69.2(3) . . . . ?
N23 C26 C27 C28 -179.7(2) . . . . ?
N23 C26 C27 C32 0.7(3) . . . . ?
N23 C26 C31 C30 178.3(2) . . . . ?
N23 C26 C31 C35 -0.8(3) . . . . ?
C24 N21 C22 N23 0.2(2) . . . . ?
C24 N21 C38 C39 -92.6(3) . . . . ?
C24 N21 C38 C43 87.3(3) . . . . ?
C25 N23 C26 C27 -72.1(3) . . . . ?
C25 N23 C26 C31 107.2(3) . . . . ?
C26 N23 C25 C24 -176.1(2) . . . . ?
C26 C27 C28 C29 1.4(4) . . . . ?
C26 C27 C32 C33 -126.2(3) . . . . ?
C26 C27 C32 C34 111.0(3) . . . . ?
C26 C31 C35 C36 -129.4(3) . . . . ?
C26 C31 C35 C37 107.5(3) . . . . ?
C27 C26 C31 C30 -2.5(3) . . . . ?
C27 C26 C31 C35 178.4(2) . . . . ?
C27 C28 C29 C30 -2.3(4) . . . . ?
C28 C27 C32 C33 54.2(4) . . . . ?
C28 C27 C32 C34 -68.6(3) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C29 C30 C31 C26 1.6(4) . . . . ?
C29 C30 C31 C35 -179.3(2) . . . . ?
C30 C31 C35 C36 51.6(3) . . . . ?
C30 C31 C35 C37 -71.6(3) . . . . ?
C31 C26 C27 C28 1.0(4) . . . . ?
C31 C26 C27 C32 -178.5(2) . . . . ?
C32 C27 C28 C29 -179.0(3) . . . . ?
C38 N21 C22 N23 179.6(2) . . . . ?
C38 N21 C24 C25 -179.2(2) . . . . ?
C38 C39 C40 C41 -2.2(4) . . . . ?
C38 C39 C44 C45 -104.4(3) . . . . ?
C38 C39 C44 C46 129.9(3) . . . . ?
C38 C43 C47 C48 -128.2(3) . . . . ?
C38 C43 C47 C49 107.3(3) . . . . ?
C39 C38 C43 C42 -0.7(4) . . . . ?
C39 C38 C43 C47 -179.2(2) . . . . ?
C39 C40 C41 C42 0.0(5) . . . . ?
C40 C39 C44 C45 74.3(4) . . . . ?
C40 C39 C44 C46 -51.4(4) . . . . ?
C40 C41 C42 C43 2.1(4) . . . . ?
C41 C42 C43 C38 -1.7(4) . . . . ?
C41 C42 C43 C47 176.9(2) . . . . ?
C42 C43 C47 C48 53.4(3) . . . . ?
C42 C43 C47 C49 -71.1(3) . . . . ?
C43 C38 C39 C40 2.6(4) . . . . ?
C43 C38 C39 C44 -178.6(3) . . . . ?
C44 C39 C40 C41 179.0(3) . . . . ?

_olex2_date_sample_data_collection 2022-11-23
_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 1.494
_oxdiff_exptl_absorpt_empirical_full_min 0.743
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
####################################################################### 
# 
# 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_iprh+ph3gef2-mecn_exp_1680
_database_code_depnum_ccdc_archive 'CCDC 2240922'
loop_
_audit_author_name
_audit_author_address
'Jan Gnidovec'
;Jozef Stefan Institute
Slovenia
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2022-12-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_version_number            2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H37 N2, C18 H15 F2 Ge, C2 H3 N'
_chemical_formula_sum            'C47 H55 F2 Ge N3'
_chemical_formula_weight         772.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C47 H55 N3 Ge F2'
_chemical_oxdiff_usercomment     JG343
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3519(3)
_cell_length_b                   12.0229(3)
_cell_length_c                   15.6446(4)
_cell_angle_alpha                89.256(2)
_cell_angle_beta                 81.538(2)
_cell_angle_gamma                80.477(2)
_cell_volume                     2082.73(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17333
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.3310
_cell_measurement_theta_min      3.7220
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.432
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 1 0.0717
0 8 -1 0.0689
7 0 1 0.4461
-4 -7 1 0.1788
-3 6 -1 0.1458
0 0 -10 0.0614
0 0 10 0.0838
-4 -3 -8 0.1702
-7 -4 -1 0.2664
0 6 6 0.0897
-1 -7 -6 0.0946
1 -6 -6 0.1161
0 7 -3 0.0589
0 -7 3 0.0636
0 -6 6 0.0525
0 6 -6 0.0355
-3 5 -7 0.1026
6 1 6 0.3832
0 -1 10 0.0675

_exptl_crystal_size_max          0.752
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.093
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
-0.2358 -7.7013 0.9939 0.2110 0.8833 0.4187
-0.4574 7.5756 -1.0341 -0.2194 -0.9178 -0.3310
7.2532 0.1062 0.5794 0.1212 0.5023 -0.8561
-4.1313 -7.0155 0.5850 0.1252 0.5266 0.8408
-2.9972 6.4999 -1.1003 -0.2328 -0.9723 0.0215
-0.1056 -0.4078 -10.0455 0.9679 -0.2318 -0.0971
-0.3221 0.1445 9.9625 -0.9600 0.2300 0.1596
-4.2999 -2.9093 -8.4952 0.8174 -0.1950 0.5421
-6.7901 -4.1790 -1.2739 0.1209 -0.0277 0.9923
-0.4269 6.0633 5.8518 -0.8114 -0.5587 -0.1716
-0.8764 -6.5386 -5.5603 0.7705 0.5308 0.3529
0.8227 -5.8751 -5.8997 0.8182 0.5633 0.1149
-0.0892 7.3778 -2.9197 -0.0231 -0.9208 -0.3892
-0.1276 -7.4138 2.8817 0.0228 0.9090 0.4162
0.0719 -6.0237 6.3371 -0.3566 0.8583 0.3689
0.1567 6.0839 -6.2546 0.3520 -0.8472 -0.3979
-2.8182 4.8172 -6.8239 0.3833 -0.9236 0.0090
6.3342 1.1835 6.4143 -0.4994 0.4744 -0.7250
0.0248 -0.5031 10.0348 -0.9321 0.3292 0.1512

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32767
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.360
_diffrn_reflns_theta_min         2.856
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -14.00   1.00    4.03    --  -41.11 -57.00 -60.00   99
  2  ω    -97.00 -15.00   1.00    4.03    --  -41.11 -44.00-161.04   82
  3  ω   -101.00 -24.00   1.00    4.03    --  -41.11 -46.00 142.83   77
  4  ω    -69.00  15.00   1.00    4.03    --  -41.11  57.00-150.00   84
  5  ω   -106.00 -14.00   1.00    4.03    --  -41.11 -57.00  30.00   92
  6  ω    -79.00 -53.00   1.00    4.03    --  -41.11 -43.00  88.38   26
  7  ω    -49.00 -21.00   1.00    4.03    --  -41.11 -43.00  88.38   28
  8  ω    -18.00  74.00   1.00    4.03    --   41.11 -77.00  30.00   92
  9  ω      9.00  34.00   1.00    4.03    --   41.11  76.00  70.22   25
 10  ω     13.00  40.00   1.00    4.03    --   41.11  77.00-177.52   27
 11  ω      9.00  41.00   1.00    4.03    --   41.11  77.00-103.22   32
 12  ω    -21.00  65.00   1.00    4.03    --   41.11 -77.00 -90.00   86
 13  ω     13.00  42.00   1.00    4.03    --   41.11  80.00 113.56   29
 14  ω     13.00  40.00   1.00    4.03    --   41.11  80.00 -38.38   27
 15  ω     74.00 172.00   1.00   16.11    --  103.58  69.00  54.99   98
 16  ω    151.00 176.00   1.00   16.11    --  103.58  55.00 -94.48   25
 17  ω     77.00 105.00   1.00   16.11    --  103.58  56.00 -70.55   28
 18  ω     76.00 102.00   1.00   16.11    --  103.58  55.00 -94.48   26
 19  ω     68.00 136.00   1.00   16.11    --  103.58 -79.00  88.78   68
 20  ω     73.00  99.00   1.00   16.11    --  103.58  70.00   4.74   26
 21  ω     75.00 101.00   1.00   16.11    --  103.58  58.00-126.49   26
 22  ω     26.00  62.00   1.00   16.11    --  103.58 -79.00  88.78   36
 23  ω    114.00 172.00   1.00   16.11    --  103.58  45.00 150.00   58
 24  ω     27.00 106.00   1.00   16.11    --  103.58 -80.00 -24.95   79
 25  ω     76.00 176.00   1.00   16.11    --  103.58  56.00-163.21  100
 26  ω     74.00 116.00   1.00   16.11    --  103.58 -80.00-123.35   42
 27  ω     74.00 175.00   1.00   16.11    --  103.58  61.00-120.00  101
 28  ω     26.00  66.00   1.00   16.11    --  103.58 -80.00-123.35   40
 29  ω     73.00 108.00   1.00   16.11    --  103.58  68.00  97.49   35
 30  ω     74.00 102.00   1.00   16.11    --  103.58  64.00  52.08   28
 31  ω     75.00 164.00   1.00   16.11    --  103.58  57.00 163.09   89
 32  ω     73.00  99.00   1.00   16.11    --  103.58  67.00 -48.28   26
 33  ω     74.00 175.00   1.00   16.11    --  103.58  61.00 -30.00  101
 34  ω    116.00 174.00   1.00   16.11    --  103.58  61.00  90.00   58
 35  ω    118.00 167.00   1.00   16.11    --  103.58  45.00   9.02   49
 36  ω     74.00 101.00   1.00   16.11    --  103.58  61.00-150.00   27
 37  ω     74.00  99.00   1.00   16.11    --  103.58  61.00  90.00   25
 38  ω     27.00 136.00   1.00   16.11    --  103.58 -77.00  30.00  109
 39  ω     74.00 152.00   1.00   16.11    --  103.58  61.00  30.00   78
 40  ω     74.00 100.00   1.00   16.11    --  103.58  61.00 -90.00   26
 41  ω     75.00 101.00   1.00   16.11    --  103.58  61.00 150.00   26
 42  ω     72.00 136.00   1.00   16.11    --  103.58 -80.00 178.01   64
 43  ω     74.00 101.00   1.00   16.11    --  103.58  61.00-180.00   27
 44  ω     74.00 102.00   1.00   16.11    --  103.58  61.00 120.00   28
 45  ω     74.00 100.00   1.00   16.11    --  103.58  61.00   0.00   26
 46  ω     81.00 111.00   1.00   16.11    --  103.58  45.00 150.00   30
 47  ω     78.00 104.00   1.00   16.11    --  103.58  45.00   9.02   26
 48  ω     74.00 175.00   1.00   16.11    --  103.58  68.00 -71.63  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0248821000
_diffrn_orient_matrix_UB_12      -0.0404164000
_diffrn_orient_matrix_UB_13      -0.0949722000
_diffrn_orient_matrix_UB_21      0.0687651000
_diffrn_orient_matrix_UB_22      -0.1133155000
_diffrn_orient_matrix_UB_23      0.0269545000
_diffrn_orient_matrix_UB_31      -0.1183476000
_diffrn_orient_matrix_UB_32      -0.0490831000
_diffrn_orient_matrix_UB_33      0.0129030000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7139
_reflns_number_total             8068
_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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8068
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.056
_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)+(0.0400P)²+0.9490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N51A) = Uanis(N51B)
Uanis(C52A) = Uanis(C52B)
Uanis(C53B) = Uanis(C53A)
3. Others
 Sof(N51B)=Sof(C52B)=Sof(C53B)=Sof(H53A)=Sof(H53B)=Sof(H53C)=1-FVAR(1)
 Sof(N51A)=Sof(C52A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C32(H32), C35(H35), C44(H44), C47(H47)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30), C40(H40), C41(H41), C42(H42)
4.c Idealised Me refined as rotating group:
 C53B(H53A,H53B,H53C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C53A(H53D,H53E,H53F)
;
_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
Ge1 Ge 0.43548(2) 0.76423(2) 0.30575(2) 0.02139(7) Uani 1 1 d . . . . .
F1 F 0.60198(9) 0.76641(9) 0.25660(7) 0.0277(2) Uani 1 1 d . . . . .
C1 C 0.48234(16) 0.75375(15) 0.42082(11) 0.0253(4) Uani 1 1 d . . . . .
F2 F 0.26980(9) 0.76745(8) 0.35592(6) 0.0248(2) Uani 1 1 d . . . . .
C2 C 0.54441(18) 0.83271(18) 0.45119(13) 0.0326(4) Uani 1 1 d . . . . .
H2 H 0.563781 0.893416 0.415298 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5781(2) 0.8236(2) 0.53311(14) 0.0407(5) Uani 1 1 d . . . . .
H3 H 0.618538 0.878884 0.553363 0.049 Uiso 1 1 calc R U . . .
C4 C 0.55302(19) 0.7343(2) 0.58525(13) 0.0396(5) Uani 1 1 d . . . . .
H4 H 0.577611 0.727447 0.640824 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4920(2) 0.65491(19) 0.55644(14) 0.0394(5) Uani 1 1 d . . . . .
H5 H 0.475070 0.593126 0.591942 0.047 Uiso 1 1 calc R U . . .
C6 C 0.45568(19) 0.66612(17) 0.47511(13) 0.0337(4) Uani 1 1 d . . . . .
H6 H 0.411688 0.612684 0.456344 0.040 Uiso 1 1 calc R U . . .
C7 C 0.39032(16) 0.91163(15) 0.25410(10) 0.0231(3) Uani 1 1 d . . . . .
C8 C 0.46660(18) 0.99231(16) 0.24603(12) 0.0292(4) Uani 1 1 d . . . . .
H8 H 0.544047 0.974126 0.263615 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4320(2) 1.09871(17) 0.21288(13) 0.0353(4) Uani 1 1 d . . . . .
H9 H 0.484845 1.152693 0.209059 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3206(2) 1.12564(19) 0.18555(14) 0.0393(5) Uani 1 1 d . . . . .
H10 H 0.296570 1.198250 0.163007 0.047 Uiso 1 1 calc R U . . .
C11 C 0.24435(19) 1.0466(2) 0.19110(14) 0.0394(5) Uani 1 1 d . . . . .
H11 H 0.168521 1.064401 0.171012 0.047 Uiso 1 1 calc R U . . .
C12 C 0.27808(18) 0.94115(18) 0.22598(12) 0.0305(4) Uani 1 1 d . . . . .
H12 H 0.223907 0.888276 0.230777 0.037 Uiso 1 1 calc R U . . .
C13 C 0.43265(16) 0.62561(14) 0.24154(11) 0.0237(4) Uani 1 1 d . . . . .
C14 C 0.51613(18) 0.59207(16) 0.16832(12) 0.0290(4) Uani 1 1 d . . . . .
H14 H 0.577663 0.635618 0.149961 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5108(2) 0.49550(18) 0.12152(13) 0.0366(5) Uani 1 1 d . . . . .
H15 H 0.567628 0.474593 0.071137 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4232(2) 0.43017(17) 0.14816(14) 0.0379(5) Uani 1 1 d . . . . .
H16 H 0.419576 0.364536 0.116140 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3409(2) 0.46068(17) 0.22156(14) 0.0367(5) Uani 1 1 d . . . . .
H17 H 0.281376 0.415297 0.240722 0.044 Uiso 1 1 calc R U . . .
C18 C 0.34530(18) 0.55816(16) 0.26750(13) 0.0302(4) Uani 1 1 d . . . . .
H18 H 0.287664 0.579032 0.317476 0.036 Uiso 1 1 calc R U . . .
N51B N 0.2798(17) 0.7780(16) -0.0367(14) 0.0789(11) Uani 0.162(4) 1 d . . P A 2
C52B C 0.3564(17) 0.8071(16) -0.0118(13) 0.0514(8) Uani 0.162(4) 1 d . . P A 2
C53B C 0.455(7) 0.849(6) 0.019(4) 0.0548(16) Uani 0.162(4) 1 d . . P A 2
H53A H 0.452834 0.927940 0.003372 0.082 Uiso 0.162(4) 1 calc R U P A 2
H53B H 0.531540 0.804238 -0.007357 0.082 Uiso 0.162(4) 1 calc R U P A 2
H53C H 0.446672 0.841607 0.082002 0.082 Uiso 0.162(4) 1 calc R U P A 2
N21 N 0.91807(13) 0.67735(12) 0.21835(9) 0.0207(3) Uani 1 1 d . . . . .
C22 C 0.84866(15) 0.73487(13) 0.28449(10) 0.0192(3) Uani 1 1 d . . . . .
H22 H 0.762885 0.747836 0.294551 0.023 Uiso 1 1 calc R U . . .
N23 N 0.92096(13) 0.77124(11) 0.33438(9) 0.0194(3) Uani 1 1 d . . . . .
C24 C 1.04020(16) 0.73493(14) 0.29877(11) 0.0223(3) Uani 1 1 d . . . . .
H24 H 1.109962 0.748694 0.321071 0.027 Uiso 1 1 calc R U . . .
C25 C 1.03791(16) 0.67615(15) 0.22619(11) 0.0236(4) Uani 1 1 d . . . . .
H25 H 1.105992 0.640627 0.187717 0.028 Uiso 1 1 calc R U . . .
C26 C 0.87648(16) 0.62788(14) 0.14639(10) 0.0213(3) Uani 1 1 d . . . . .
C27 C 0.86366(17) 0.51468(15) 0.15152(11) 0.0239(4) Uani 1 1 d . . . . .
C28 C 0.83066(18) 0.46718(16) 0.07952(12) 0.0286(4) Uani 1 1 d . . . . .
H28 H 0.822566 0.389782 0.079853 0.034 Uiso 1 1 calc R U . . .
C29 C 0.80963(19) 0.53135(17) 0.00777(12) 0.0308(4) Uani 1 1 d . . . . .
H29 H 0.787551 0.497639 -0.040812 0.037 Uiso 1 1 calc R U . . .
C30 C 0.82045(19) 0.64420(17) 0.00609(12) 0.0306(4) Uani 1 1 d . . . . .
H30 H 0.803673 0.687571 -0.043195 0.037 Uiso 1 1 calc R U . . .
C31 C 0.85551(17) 0.69538(15) 0.07539(12) 0.0260(4) Uani 1 1 d . . . . .
C32 C 0.87740(18) 0.44675(15) 0.23331(12) 0.0285(4) Uani 1 1 d . . . . .
H32 H 0.920757 0.488179 0.270410 0.034 Uiso 1 1 calc R U . . .
C33 C 0.9511(2) 0.32989(18) 0.21452(15) 0.0458(6) Uani 1 1 d . . . . .
H33A H 0.909145 0.286599 0.179711 0.069 Uiso 1 1 calc R U . . .
H33B H 0.961181 0.291003 0.269063 0.069 Uiso 1 1 calc R U . . .
H33C H 1.030621 0.336711 0.182658 0.069 Uiso 1 1 calc R U . . .
C34 C 0.7520(2) 0.4406(2) 0.28309(14) 0.0445(5) Uani 1 1 d . . . . .
H34A H 0.707863 0.517075 0.295909 0.067 Uiso 1 1 calc R U . . .
H34B H 0.760459 0.400227 0.337256 0.067 Uiso 1 1 calc R U . . .
H34C H 0.707468 0.400408 0.247943 0.067 Uiso 1 1 calc R U . . .
C35 C 0.8675(2) 0.81978(16) 0.07262(13) 0.0327(4) Uani 1 1 d . . . . .
H35 H 0.901428 0.837880 0.125284 0.039 Uiso 1 1 calc R U . . .
C36 C 0.9541(2) 0.8451(2) -0.00654(17) 0.0498(6) Uani 1 1 d . . . . .
H36A H 0.925600 0.822859 -0.058942 0.075 Uiso 1 1 calc R U . . .
H36B H 1.034842 0.802760 -0.003484 0.075 Uiso 1 1 calc R U . . .
H36C H 0.957386 0.926076 -0.008102 0.075 Uiso 1 1 calc R U . . .
C37 C 0.7444(2) 0.89387(19) 0.07440(16) 0.0463(6) Uani 1 1 d . . . . .
H37A H 0.752818 0.973242 0.079521 0.070 Uiso 1 1 calc R U . . .
H37B H 0.688800 0.873701 0.123951 0.070 Uiso 1 1 calc R U . . .
H37C H 0.712573 0.882294 0.020869 0.070 Uiso 1 1 calc R U . . .
C38 C 0.88452(16) 0.84589(14) 0.40920(11) 0.0223(3) Uani 1 1 d . . . . .
C39 C 0.90692(17) 0.80334(16) 0.48962(12) 0.0271(4) Uani 1 1 d . . . . .
C40 C 0.87996(19) 0.87990(19) 0.55903(13) 0.0350(4) Uani 1 1 d . . . . .
H40 H 0.895628 0.854867 0.614729 0.042 Uiso 1 1 calc R U . . .
C41 C 0.8312(2) 0.99078(18) 0.54811(14) 0.0390(5) Uani 1 1 d . . . . .
H41 H 0.814230 1.041417 0.596123 0.047 Uiso 1 1 calc R U . . .
C42 C 0.80660(19) 1.02923(16) 0.46801(14) 0.0345(5) Uani 1 1 d . . . . .
H42 H 0.770767 1.105640 0.462249 0.041 Uiso 1 1 calc R U . . .
C43 C 0.83315(16) 0.95854(15) 0.39546(12) 0.0261(4) Uani 1 1 d . . . . .
C44 C 0.95956(18) 0.68102(17) 0.50371(12) 0.0295(4) Uani 1 1 d . . . . .
H44 H 0.961496 0.638115 0.449052 0.035 Uiso 1 1 calc R U . . .
C45 C 1.0898(2) 0.6707(2) 0.52289(13) 0.0385(5) Uani 1 1 d . . . . .
H45A H 1.140520 0.696981 0.473056 0.058 Uiso 1 1 calc R U . . .
H45B H 1.120911 0.591710 0.534040 0.058 Uiso 1 1 calc R U . . .
H45C H 1.091086 0.716913 0.573792 0.058 Uiso 1 1 calc R U . . .
C46 C 0.8808(2) 0.6281(2) 0.57631(15) 0.0417(5) Uani 1 1 d . . . . .
H46A H 0.874712 0.670740 0.630186 0.063 Uiso 1 1 calc R U . . .
H46B H 0.917563 0.549677 0.584278 0.063 Uiso 1 1 calc R U . . .
H46C H 0.799964 0.630109 0.560746 0.063 Uiso 1 1 calc R U . . .
C47 C 0.81347(17) 1.00179(15) 0.30596(13) 0.0290(4) Uani 1 1 d . . . . .
H47 H 0.780324 0.943332 0.276182 0.035 Uiso 1 1 calc R U . . .
C48 C 0.7239(2) 1.11211(17) 0.30805(18) 0.0439(5) Uani 1 1 d . . . . .
H48A H 0.647819 1.102859 0.343961 0.066 Uiso 1 1 calc R U . . .
H48B H 0.708763 1.131640 0.249180 0.066 Uiso 1 1 calc R U . . .
H48C H 0.757577 1.172498 0.332368 0.066 Uiso 1 1 calc R U . . .
C49 C 0.93368(19) 1.01817(17) 0.25213(14) 0.0361(5) Uani 1 1 d . . . . .
H49A H 0.969696 1.072993 0.281220 0.054 Uiso 1 1 calc R U . . .
H49B H 0.919204 1.046050 0.194827 0.054 Uiso 1 1 calc R U . . .
H49C H 0.988869 0.945941 0.245990 0.054 Uiso 1 1 calc R U . . .
N51A N 0.2554(3) 0.7340(3) 0.0422(3) 0.0789(11) Uani 0.838(4) 1 d . . P A 1
C52A C 0.3378(3) 0.7780(3) 0.0354(2) 0.0514(8) Uani 0.838(4) 1 d . . P A 1
C53A C 0.4445(11) 0.8318(10) 0.0275(6) 0.0548(16) Uani 0.838(4) 1 d . . P A 1
H53D H 0.465717 0.853585 -0.032712 0.082 Uiso 0.838(4) 1 calc R U P A 1
H53E H 0.511924 0.778967 0.044984 0.082 Uiso 0.838(4) 1 calc R U P A 1
H53F H 0.427870 0.899099 0.064774 0.082 Uiso 0.838(4) 1 calc R U P A 1


_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
Ge1 F1 1.9371(10) . ?
Ge1 C1 1.9477(18) . ?
Ge1 F2 1.9228(10) . ?
Ge1 C7 1.9597(18) . ?
Ge1 C13 1.9643(17) . ?
C1 C2 1.398(3) . ?
C1 C6 1.389(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(3) . ?
C7 C12 1.398(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 C18 1.395(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(3) . ?
C18 H18 0.9500 . ?
N51B C52B 1.11(2) . ?
C52B C53B 1.44(8) . ?
C53B H53A 0.9800 . ?
C53B H53B 0.9800 . ?
C53B H53C 0.9800 . ?
N21 C22 1.330(2) . ?
N21 C25 1.382(2) . ?
N21 C26 1.453(2) . ?
C22 H22 0.9500 . ?
C22 N23 1.338(2) . ?
N23 C24 1.386(2) . ?
N23 C38 1.452(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.351(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(2) . ?
C26 C31 1.393(2) . ?
C27 C28 1.395(2) . ?
C27 C32 1.522(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(3) . ?
C31 C35 1.524(3) . ?
C32 H32 1.0000 . ?
C32 C33 1.520(3) . ?
C32 C34 1.531(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.524(3) . ?
C35 C37 1.525(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.394(3) . ?
C38 C43 1.410(3) . ?
C39 C40 1.398(3) . ?
C39 C44 1.519(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(3) . ?
C43 C47 1.522(3) . ?
C44 H44 1.0000 . ?
C44 C45 1.536(3) . ?
C44 C46 1.538(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 1.0000 . ?
C47 C48 1.530(3) . ?
C47 C49 1.535(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
N51A C52A 1.139(5) . ?
C52A C53A 1.454(11) . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 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
F1 Ge1 C1 89.65(6) . . ?
F1 Ge1 C7 89.00(6) . . ?
F1 Ge1 C13 91.70(6) . . ?
C1 Ge1 C7 120.55(7) . . ?
C1 Ge1 C13 119.54(7) . . ?
F2 Ge1 F1 177.98(4) . . ?
F2 Ge1 C1 89.80(6) . . ?
F2 Ge1 C7 89.61(6) . . ?
F2 Ge1 C13 90.26(6) . . ?
C7 Ge1 C13 119.91(7) . . ?
C2 C1 Ge1 121.55(15) . . ?
C6 C1 Ge1 120.53(15) . . ?
C6 C1 C2 117.92(18) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.92(19) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(2) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 121.4(2) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 Ge1 121.81(13) . . ?
C8 C7 C12 117.31(17) . . ?
C12 C7 Ge1 120.85(14) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.63(19) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.75(19) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.29(19) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.13(19) . . ?
C11 C12 H12 119.4 . . ?
C14 C13 Ge1 121.48(14) . . ?
C14 C13 C18 117.79(17) . . ?
C18 C13 Ge1 120.72(13) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.00(19) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.25(19) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.71(19) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.29(18) . . ?
C17 C18 H18 119.4 . . ?
N51B C52B C53B 178(4) . . ?
C52B C53B H53A 109.5 . . ?
C52B C53B H53B 109.5 . . ?
C52B C53B H53C 109.5 . . ?
H53A C53B H53B 109.5 . . ?
H53A C53B H53C 109.5 . . ?
H53B C53B H53C 109.5 . . ?
C22 N21 C25 109.19(14) . . ?
C22 N21 C26 126.17(15) . . ?
C25 N21 C26 124.57(14) . . ?
N21 C22 H22 126.0 . . ?
N21 C22 N23 107.93(15) . . ?
N23 C22 H22 126.0 . . ?
C22 N23 C24 109.01(14) . . ?
C22 N23 C38 126.96(14) . . ?
C24 N23 C38 123.77(14) . . ?
N23 C24 H24 126.7 . . ?
C25 C24 N23 106.67(15) . . ?
C25 C24 H24 126.7 . . ?
N21 C25 H25 126.4 . . ?
C24 C25 N21 107.21(15) . . ?
C24 C25 H25 126.4 . . ?
C27 C26 N21 117.89(15) . . ?
C27 C26 C31 123.96(16) . . ?
C31 C26 N21 118.12(15) . . ?
C26 C27 C28 116.88(16) . . ?
C26 C27 C32 122.11(15) . . ?
C28 C27 C32 120.91(16) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.79(17) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.53(17) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.11(17) . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C35 122.69(16) . . ?
C30 C31 C26 116.69(17) . . ?
C30 C31 C35 120.61(17) . . ?
C27 C32 H32 107.9 . . ?
C27 C32 C34 109.18(16) . . ?
C33 C32 C27 112.43(16) . . ?
C33 C32 H32 107.9 . . ?
C33 C32 C34 111.46(19) . . ?
C34 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35 108.1 . . ?
C31 C35 C36 111.16(17) . . ?
C31 C35 C37 110.79(18) . . ?
C36 C35 H35 108.1 . . ?
C36 C35 C37 110.58(18) . . ?
C37 C35 H35 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 N23 118.15(15) . . ?
C39 C38 C43 123.95(16) . . ?
C43 C38 N23 117.85(16) . . ?
C38 C39 C40 116.63(18) . . ?
C38 C39 C44 123.29(15) . . ?
C40 C39 C44 120.07(18) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.2(2) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.63(17) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.51(19) . . ?
C43 C42 H42 119.2 . . ?
C38 C43 C47 121.98(15) . . ?
C42 C43 C38 116.06(18) . . ?
C42 C43 C47 121.90(17) . . ?
C39 C44 H44 107.9 . . ?
C39 C44 C45 110.78(17) . . ?
C39 C44 C46 111.44(17) . . ?
C45 C44 H44 107.9 . . ?
C45 C44 C46 110.73(17) . . ?
C46 C44 H44 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47 107.9 . . ?
C43 C47 C48 113.25(17) . . ?
C43 C47 C49 110.66(16) . . ?
C48 C47 H47 107.9 . . ?
C48 C47 C49 109.14(17) . . ?
C49 C47 H47 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N51A C52A C53A 178.6(6) . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 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
Ge1 C1 C2 C3 -179.45(16) . . . . ?
Ge1 C1 C6 C5 177.75(15) . . . . ?
Ge1 C7 C8 C9 -177.08(15) . . . . ?
Ge1 C7 C12 C11 178.49(15) . . . . ?
Ge1 C13 C14 C15 -177.82(15) . . . . ?
Ge1 C13 C18 C17 178.79(15) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C2 C1 C6 C5 -1.7(3) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C1 1.9(3) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
C7 C8 C9 C10 -1.2(3) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C12 1.5(3) . . . . ?
C10 C11 C12 C7 -1.6(3) . . . . ?
C12 C7 C8 C9 1.2(3) . . . . ?
C13 C14 C15 C16 -1.1(3) . . . . ?
C14 C13 C18 C17 -0.4(3) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C16 C17 C18 C13 -0.8(3) . . . . ?
C18 C13 C14 C15 1.4(3) . . . . ?
N21 C22 N23 C24 -0.33(19) . . . . ?
N21 C22 N23 C38 174.00(15) . . . . ?
N21 C26 C27 C28 -176.24(16) . . . . ?
N21 C26 C27 C32 7.3(3) . . . . ?
N21 C26 C31 C30 177.48(16) . . . . ?
N21 C26 C31 C35 -3.6(3) . . . . ?
C22 N21 C25 C24 -0.3(2) . . . . ?
C22 N21 C26 C27 -95.2(2) . . . . ?
C22 N21 C26 C31 86.7(2) . . . . ?
C22 N23 C24 C25 0.17(19) . . . . ?
C22 N23 C38 C39 115.69(19) . . . . ?
C22 N23 C38 C43 -66.9(2) . . . . ?
N23 C24 C25 N21 0.05(19) . . . . ?
N23 C38 C39 C40 174.83(17) . . . . ?
N23 C38 C39 C44 -4.3(3) . . . . ?
N23 C38 C43 C42 -176.01(16) . . . . ?
N23 C38 C43 C47 1.1(3) . . . . ?
C24 N23 C38 C39 -70.8(2) . . . . ?
C24 N23 C38 C43 106.64(19) . . . . ?
C25 N21 C22 N23 0.37(19) . . . . ?
C25 N21 C26 C27 88.1(2) . . . . ?
C25 N21 C26 C31 -90.0(2) . . . . ?
C26 N21 C22 N23 -176.77(15) . . . . ?
C26 N21 C25 C24 176.93(15) . . . . ?
C26 C27 C28 C29 -1.3(3) . . . . ?
C26 C27 C32 C33 -136.5(2) . . . . ?
C26 C27 C32 C34 99.2(2) . . . . ?
C26 C31 C35 C36 125.2(2) . . . . ?
C26 C31 C35 C37 -111.4(2) . . . . ?
C27 C26 C31 C30 -0.4(3) . . . . ?
C27 C26 C31 C35 178.54(18) . . . . ?
C27 C28 C29 C30 -0.3(3) . . . . ?
C28 C27 C32 C33 47.1(3) . . . . ?
C28 C27 C32 C34 -77.1(2) . . . . ?
C28 C29 C30 C31 1.6(3) . . . . ?
C29 C30 C31 C26 -1.2(3) . . . . ?
C29 C30 C31 C35 179.78(19) . . . . ?
C30 C31 C35 C36 -55.9(3) . . . . ?
C30 C31 C35 C37 67.5(2) . . . . ?
C31 C26 C27 C28 1.7(3) . . . . ?
C31 C26 C27 C32 -174.81(18) . . . . ?
C32 C27 C28 C29 175.21(18) . . . . ?
C38 N23 C24 C25 -174.38(15) . . . . ?
C38 C39 C40 C41 1.5(3) . . . . ?
C38 C39 C44 C45 109.2(2) . . . . ?
C38 C39 C44 C46 -127.1(2) . . . . ?
C38 C43 C47 C48 162.33(18) . . . . ?
C38 C43 C47 C49 -74.8(2) . . . . ?
C39 C38 C43 C42 1.2(3) . . . . ?
C39 C38 C43 C47 178.37(17) . . . . ?
C39 C40 C41 C42 0.5(3) . . . . ?
C40 C39 C44 C45 -69.9(2) . . . . ?
C40 C39 C44 C46 53.9(2) . . . . ?
C40 C41 C42 C43 -1.8(3) . . . . ?
C41 C42 C43 C38 0.9(3) . . . . ?
C41 C42 C43 C47 -176.23(19) . . . . ?
C42 C43 C47 C48 -20.7(3) . . . . ?
C42 C43 C47 C49 102.2(2) . . . . ?
C43 C38 C39 C40 -2.4(3) . . . . ?
C43 C38 C39 C44 178.48(18) . . . . ?
C44 C39 C40 C41 -179.37(19) . . . . ?

_olex2_date_sample_data_collection 2022-11-09
_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 1.378
_oxdiff_exptl_absorpt_empirical_full_min 0.568
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
####################################################################### 
# 
# 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_exp_1475_ph3gef2-
_database_code_depnum_ccdc_archive 'CCDC 2240921'
loop_
_audit_author_name
_audit_author_address
'Jan Gnidovec'
;Jozef Stefan Institute
Slovenia
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2023-01-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_version_number            2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 F2 Ge, C27 H37 N2'
_chemical_formula_sum            'C45 H52 F2 Ge N2'
_chemical_formula_weight         731.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C45 H52 N2 Ge F2'
_chemical_oxdiff_usercomment     'Ph3GeF2- IPrCH+'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   10.6533(3)
_cell_length_b                   18.5885(5)
_cell_length_c                   20.6911(5)
_cell_angle_alpha                94.715(2)
_cell_angle_beta                 97.195(2)
_cell_angle_gamma                95.184(2)
_cell_volume                     4030.37(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14448
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.0790
_cell_measurement_theta_min      3.0360
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.542
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 12 1 0.1026
3 2 11 0.2607
-3 2 -11 0.2296
6 1 -6 0.0308
-6 -1 6 0.0308
1 -7 11 0.2531
2 11 -6 0.1228
6 2 -8 0.0198
7 -2 -5 0.0201
5 -7 -6 0.0792
1 -12 -1 0.1188

_exptl_crystal_size_max          0.517
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.062
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
-1.0705 11.9025 1.0224 0.9968 0.0791 -0.0086
2.7003 2.0102 10.9999 0.2632 0.0220 -0.9645
-3.1824 2.1887 -11.0319 0.0850 0.0056 0.9964
6.4275 1.3495 -5.9514 -0.0784 0.9889 -0.1259
-6.4275 -1.3495 5.9514 0.0784 -0.9889 0.1259
1.1227 -6.7531 11.3088 -0.4166 -0.3548 -0.8370
2.0183 10.5501 -5.7589 0.7449 0.6367 0.1993
6.0584 1.5194 -7.5164 -0.0791 0.9968 0.0091
6.5641 -2.4171 -5.3357 -0.3779 0.9101 -0.1699
5.2289 -6.8390 -6.2330 -0.7258 0.6879 0.0092
1.0216 -11.8806 -1.1987 -0.9966 -0.0791 0.0244

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33630
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.316
_diffrn_reflns_theta_min         3.073
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  35.00   1.00   12.52    --  -40.86  77.00 -30.00  105
  2  ω   -112.00 -14.00   1.00   12.52    --  -40.86 -57.00-150.00   98
  3  ω    -69.00  32.00   1.00   12.52    --  -40.86  57.00 120.00  101
  4  ω      1.00  73.00   1.00   12.52    --   40.86 -77.00  90.00   72
  5  ω    -19.00  23.00   1.00   12.52    --   40.86 -77.00 150.00   42
  6  ω     29.00  56.00   1.00   12.52    --   40.86 -77.00 150.00   27
  7  ω     27.00 137.00   1.00   50.09    --  103.58 -80.00 119.05  110
  8  ω     75.00 102.00   1.00   50.09    --  103.58 -79.00  30.65   27
  9  ω     51.00 136.00   1.00   50.09    --  103.58 -80.00  -3.48   85
 10  ω     78.00 176.00   1.00   50.09    --  103.58  45.00-180.00   98
 11  ω     31.00  87.00   1.00   50.09    --  103.58 -45.00 -30.00   56
 12  ω     78.00 175.00   1.00   50.09    --  103.58  45.00  90.00   97
 13  ω     94.00 120.00   1.00   50.09    --  103.58 -79.00 -85.10   26
 14  ω    109.00 172.00   1.00   50.09    --  103.58  77.00  30.00   63
 15  ω     86.00 113.00   1.00   50.09    --  103.58 -78.00 -40.29   27
 16  ω     82.00 117.00   1.00   50.09    --  103.58 -45.00  90.00   35
 17  ω    114.00 165.00   1.00   50.09    --  103.58  77.00 120.00   51
 18  ω    132.00 167.00   1.00   50.09    --  103.58  77.00   0.00   35
 19  ω     28.00  69.00   1.00   50.09    --  103.58 -78.00 -40.29   41
 20  ω     29.00  60.00   1.00   50.09    --  103.58 -79.00 -85.10   31
 21  ω     77.00 111.00   1.00   50.09    --  103.58 -80.00 161.88   34
 22  ω    125.00 163.00   1.00   50.09    --  103.58  77.00 -90.00   38
 23  ω     74.00  99.00   1.00   50.09    --  103.58 -80.00  75.49   25
 24  ω     78.00 103.00   1.00   50.09    --  103.58 -80.00 147.06   25
 25  ω     65.00 114.00   1.00   50.09    --  103.58 -80.00-118.99   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0169306000
_diffrn_orient_matrix_UB_12      0.0810874000
_diffrn_orient_matrix_UB_13      0.0132678000
_diffrn_orient_matrix_UB_21      0.1206407000
_diffrn_orient_matrix_UB_22      0.0201861000
_diffrn_orient_matrix_UB_23      -0.0313007000
_diffrn_orient_matrix_UB_31      -0.0814048000
_diffrn_orient_matrix_UB_32      -0.0022645000
_diffrn_orient_matrix_UB_33      -0.0672834000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11878
_reflns_number_total             15341
_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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         15341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.033
_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)+(0.0616P)²+3.1706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1415
_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
Uanis(C27A) = Uanis(C27B)
Uanis(C37A) = Uanis(C37B)
Uanis(C36A) = Uanis(C36B)
Uanis(C34A) = Uanis(C34B)
Uanis(C38A) = Uanis(C38B)
Uanis(C35B) = Uanis(C35A)
3. Others
 Sof(F3B)=Sof(C27B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=
 Sof(H30B)=Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32B)=Sof(H82)=1-FVAR(1)
 Sof(F3A)=Sof(C27A)=Sof(C32A)=Sof(H32A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=
 Sof(H30A)=Sof(C29A)=Sof(H29A)=Sof(C28A)=Sof(H28A)=Sof(H82A)=FVAR(1)
 Sof(C34B)=Sof(H34B)=Sof(C35B)=Sof(H35B)=Sof(C36B)=Sof(H36B)=Sof(C37B)=
 Sof(H37B)=Sof(C38B)=Sof(H38B)=Sof(C84A)=Sof(H84A)=Sof(H84B)=Sof(H84C)=
 Sof(C85A)=Sof(H85A)=Sof(C86A)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C87A)=
 Sof(H87A)=Sof(H87B)=Sof(H87C)=1-FVAR(2)
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=
 Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C84B)=Sof(H84D)=Sof(H84E)=Sof(H84F)=
 Sof(C85B)=Sof(H85B)=Sof(C86B)=Sof(H86D)=Sof(H86E)=Sof(H86F)=Sof(C87B)=
 Sof(H87D)=Sof(H87E)=Sof(H87F)=FVAR(2)
 Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(3)
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C52(H52), C55(H55), C64(H64), C67(H67), C82(H82), C82(H82A), C85A(H85A),
 C85B(H85B), C94(H94), C97(H97)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9A), C9(H9B), C10A(H10A),
 C10B(H10B), C11A(H11A), C11B(H11B), C12A(H12A), C12B(H12B), C14(H14), C15(H15),
  C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26), C32A(H32A), C31A(H31A), C30A(H30A), C29A(H29A), C28A(H28A),
 C28B(H28B), C29B(H29B), C30B(H30B), C31B(H31B), C32B(H32B), C34B(H34B),
 C35B(H35B), C36B(H36B), C37B(H37B), C38B(H38B), C34A(H34A), C35A(H35A),
 C36A(H36A), C37A(H37A), C38A(H38A), C42(H42), C44(H44), C45(H45), C48(H48),
 C49(H49), C50(H50), C60(H60), C61(H61), C62(H62), C72(H72), C74(H74), C75(H75),
  C78(H78), C79(H79), C80(H80), C90(H90), C91(H91), C92(H92)
4.c Fitted hexagon refined as free rotating group:
 C27A(C32A,C31A,C30A,C29A,C28A), C27B(C28B,C29B,C30B,C31B,C32B), C33(C34B,C35B,
 C36B,C37B,C38B)
4.d Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C83(H83A,
 H83B,H83C), C84A(H84A,H84B,H84C), C84B(H84D,H84E,H84F), C86A(H86A,H86B,H86C),
 C86B(H86D,H86E,H86F), C87A(H87A,H87B,H87C), C87B(H87D,H87E,H87F), C95(H95A,
 H95B,H95C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.32517(3) 0.20974(2) 0.96226(2) 0.02945(9) Uani 1 1 d . . . . .
F1 F 0.43273(16) 0.25976(9) 1.03753(7) 0.0382(4) Uani 1 1 d . . . . .
C1 C 0.3036(3) 0.12322(14) 1.00827(12) 0.0315(6) Uani 1 1 d . . . . .
F2 F 0.22454(15) 0.15704(8) 0.88658(7) 0.0350(3) Uani 1 1 d . . . . .
C2 C 0.1848(3) 0.09087(19) 1.01396(16) 0.0472(7) Uani 1 1 d . . . . .
H2 H 0.111559 0.112176 0.996674 0.057 Uiso 1 1 calc R U . . .
C3 C 0.1701(4) 0.0270(2) 1.04483(18) 0.0557(9) Uani 1 1 d . . . . .
H3 H 0.087472 0.006174 1.049708 0.067 Uiso 1 1 calc R U . . .
C4 C 0.2747(4) -0.00540(17) 1.06799(15) 0.0493(8) Uani 1 1 d . . . . .
H4 H 0.264566 -0.049253 1.088203 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3946(3) 0.02537(18) 1.06206(16) 0.0472(8) Uani 1 1 d . . . . .
H5 H 0.467273 0.002507 1.077599 0.057 Uiso 1 1 calc R U . . .
C6 C 0.4090(3) 0.09005(16) 1.03322(14) 0.0392(6) Uani 1 1 d . . . . .
H6 H 0.492036 0.111977 1.030495 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4655(3) 0.22396(15) 0.91104(12) 0.0319(6) Uani 1 1 d . . . . .
C8 C 0.5231(4) 0.16734(18) 0.88598(17) 0.0504(8) Uani 1 1 d . . . . .
H8 H 0.495904 0.119632 0.895234 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6201(4) 0.17682(19) 0.84741(17) 0.0505(8) Uani 1 1 d . . . . .
H9A H 0.665911 0.137489 0.835131 0.061 Uiso 0.64(3) 1 calc R U P A 1
H9B H 0.644822 0.135879 0.823392 0.061 Uiso 0.36(3) 1 calc R U P A 2
C10A C 0.6495(15) 0.2481(8) 0.8264(7) 0.045(2) Uani 0.64(3) 1 d . . P A 1
H10A H 0.716228 0.256673 0.800682 0.054 Uiso 0.64(3) 1 calc R U P A 1
C10B C 0.672(3) 0.2351(16) 0.8440(14) 0.059(6) Uani 0.36(3) 1 d . . P A 2
H10B H 0.739249 0.239568 0.817843 0.071 Uiso 0.36(3) 1 calc R U P A 2
C11A C 0.5791(11) 0.3033(3) 0.8444(6) 0.050(2) Uani 0.64(3) 1 d . . P A 1
H11A H 0.593308 0.349274 0.828209 0.059 Uiso 0.64(3) 1 calc R U P A 1
C11B C 0.639(2) 0.2972(6) 0.8772(13) 0.066(6) Uani 0.36(3) 1 d . . P A 2
H11B H 0.686038 0.343063 0.877046 0.079 Uiso 0.36(3) 1 calc R U P A 2
C12A C 0.4886(10) 0.2928(4) 0.8855(6) 0.0432(19) Uani 0.64(3) 1 d . . P A 1
H12A H 0.440796 0.331419 0.897061 0.052 Uiso 0.64(3) 1 calc R U P A 1
C12B C 0.530(2) 0.2893(7) 0.9115(10) 0.042(4) Uani 0.36(3) 1 d . . P A 2
H12B H 0.503982 0.330417 0.934632 0.050 Uiso 0.36(3) 1 calc R U P A 2
C13 C 0.2050(3) 0.28380(15) 0.96313(14) 0.0359(6) Uani 1 1 d . . . . .
C14 C 0.2424(4) 0.35302(17) 0.99337(16) 0.0475(7) Uani 1 1 d . . . . .
H14 H 0.326659 0.364802 1.015058 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1563(4) 0.40563(19) 0.9921(2) 0.0605(10) Uani 1 1 d . . . . .
H15 H 0.183199 0.453263 1.012152 0.073 Uiso 1 1 calc R U . . .
C16 C 0.0339(4) 0.3892(2) 0.9621(2) 0.0655(11) Uani 1 1 d . . . . .
H16 H -0.023988 0.425198 0.961872 0.079 Uiso 1 1 calc R U . . .
C17 C -0.0054(4) 0.3202(2) 0.9322(2) 0.0641(10) Uani 1 1 d . . . . .
H17 H -0.090629 0.308418 0.911852 0.077 Uiso 1 1 calc R U . . .
C18 C 0.0809(3) 0.26774(19) 0.93221(17) 0.0470(7) Uani 1 1 d . . . . .
H18 H 0.054390 0.220642 0.910816 0.056 Uiso 1 1 calc R U . . .
Ge2 Ge 0.10789(4) 0.75829(2) 0.53410(2) 0.04627(11) Uani 1 1 d . . . . .
F3B F 0.1950(19) 0.7979(12) 0.6152(11) 0.051(4) Uani 0.318(13) 1 d . . P B 1
F3A F 0.2288(9) 0.7863(6) 0.6122(5) 0.060(2) Uani 0.682(13) 1 d . . P B 2
F4 F -0.0034(2) 0.72774(12) 0.45339(9) 0.0576(5) Uani 1 1 d . . . . .
C21 C 0.1661(3) 0.84784(19) 0.49836(14) 0.0466(7) Uani 1 1 d . . . . .
C22 C 0.2940(4) 0.8667(2) 0.49671(18) 0.0587(9) Uani 1 1 d . . . . .
H22 H 0.354007 0.834795 0.511457 0.070 Uiso 1 1 calc R U . . .
C23 C 0.3361(4) 0.9317(2) 0.4737(2) 0.0685(11) Uani 1 1 d . . . . .
H23 H 0.424245 0.943558 0.472175 0.082 Uiso 1 1 calc R U . . .
C24 C 0.2497(5) 0.9791(2) 0.45316(18) 0.0671(11) Uani 1 1 d . . . . .
H24 H 0.278017 1.023654 0.437600 0.080 Uiso 1 1 calc R U . . .
C25 C 0.1221(5) 0.9611(2) 0.45549(18) 0.0660(11) Uani 1 1 d . . . . .
H25 H 0.062234 0.993794 0.442401 0.079 Uiso 1 1 calc R U . . .
C26 C 0.0808(4) 0.8955(2) 0.47687(16) 0.0549(9) Uani 1 1 d . . . . .
H26 H -0.007646 0.882903 0.476784 0.066 Uiso 1 1 calc R U . . .
C27A C -0.0356(4) 0.7592(3) 0.5856(2) 0.0519(13) Uani 0.682(13) 1 d G . P B 1
C32A C -0.1542(5) 0.7246(5) 0.5591(2) 0.079(3) Uani 0.682(13) 1 d G . P B 1
H32A H -0.164571 0.697462 0.517450 0.094 Uiso 0.682(13) 1 calc R U P B 1
C31A C -0.2576(4) 0.7296(6) 0.5934(3) 0.099(4) Uani 0.682(13) 1 d G . P B 1
H31A H -0.338628 0.705996 0.575323 0.119 Uiso 0.682(13) 1 calc R U P B 1
C30A C -0.2424(6) 0.7693(5) 0.6543(4) 0.089(4) Uani 0.682(13) 1 d G . P B 1
H30A H -0.313057 0.772767 0.677841 0.107 Uiso 0.682(13) 1 calc R U P B 1
C29A C -0.1238(8) 0.8039(3) 0.6809(3) 0.079(2) Uani 0.682(13) 1 d G . P B 1
H29A H -0.113428 0.831005 0.722486 0.095 Uiso 0.682(13) 1 calc R U P B 1
C28A C -0.0204(6) 0.7988(3) 0.6465(3) 0.0607(19) Uani 0.682(13) 1 d G . P B 1
H28A H 0.060630 0.822472 0.664613 0.073 Uiso 0.682(13) 1 calc R U P B 1
C27B C -0.0507(10) 0.7498(7) 0.5716(7) 0.0519(13) Uani 0.318(13) 1 d G . P B 2
C28B C -0.0800(16) 0.8064(7) 0.6135(11) 0.100(7) Uani 0.318(13) 1 d G . P B 2
H28B H -0.021990 0.848876 0.624180 0.120 Uiso 0.318(13) 1 calc R U P B 2
C29B C -0.1941(18) 0.8009(7) 0.6396(11) 0.123(11) Uani 0.318(13) 1 d G . P B 2
H29B H -0.214049 0.839647 0.668221 0.147 Uiso 0.318(13) 1 calc R U P B 2
C30B C -0.2789(11) 0.7388(10) 0.6239(8) 0.102(8) Uani 0.318(13) 1 d G . P B 2
H30B H -0.356888 0.735069 0.641818 0.123 Uiso 0.318(13) 1 calc R U P B 2
C31B C -0.2497(13) 0.6822(9) 0.5821(7) 0.093(6) Uani 0.318(13) 1 d G . P B 2
H31B H -0.307668 0.639719 0.571374 0.112 Uiso 0.318(13) 1 calc R U P B 2
C32B C -0.1356(14) 0.6877(7) 0.5559(6) 0.072(5) Uani 0.318(13) 1 d G . P B 2
H32B H -0.115608 0.648947 0.527332 0.086 Uiso 0.318(13) 1 calc R U P B 2
C33 C 0.1971(4) 0.6717(2) 0.52232(17) 0.0548(9) Uani 1 1 d G . . . .
C34B C 0.1393(10) 0.6073(5) 0.4881(8) 0.0703(17) Uani 0.639(14) 1 d G . P C 2
H34B H 0.051094 0.602838 0.472096 0.084 Uiso 0.639(14) 1 calc R U P C 2
C35B C 0.2104(16) 0.5494(5) 0.4775(11) 0.086(4) Uani 0.639(14) 1 d G . P C 2
H35B H 0.170832 0.505347 0.454109 0.103 Uiso 0.639(14) 1 calc R U P C 2
C36B C 0.3394(13) 0.5559(5) 0.5009(12) 0.095(5) Uani 0.639(14) 1 d G . P C 2
H36B H 0.387978 0.516306 0.493645 0.114 Uiso 0.639(14) 1 calc R U P C 2
C37B C 0.3972(6) 0.6203(6) 0.5351(13) 0.096(5) Uani 0.639(14) 1 d G . P C 2
H37B H 0.485387 0.624756 0.551169 0.116 Uiso 0.639(14) 1 calc R U P C 2
C38B C 0.3261(5) 0.6782(5) 0.5458(9) 0.078(2) Uani 0.639(14) 1 d G . P C 2
H38B H 0.365651 0.722247 0.569157 0.094 Uiso 0.639(14) 1 calc R U P C 2
C34A C 0.130(2) 0.6079(11) 0.4934(16) 0.0703(17) Uani 0.361(14) 1 d . . P C 1
H34A H 0.042000 0.607906 0.479349 0.084 Uiso 0.361(14) 1 calc R U P C 1
C35A C 0.185(4) 0.5436(14) 0.484(2) 0.086(4) Uani 0.361(14) 1 d . . P C 1
H35A H 0.132270 0.500464 0.466849 0.103 Uiso 0.361(14) 1 calc R U P C 1
C36A C 0.307(3) 0.5412(16) 0.497(3) 0.095(5) Uani 0.361(14) 1 d . . P C 1
H36A H 0.342448 0.497373 0.486713 0.114 Uiso 0.361(14) 1 calc R U P C 1
C37A C 0.3799(19) 0.5981(17) 0.524(3) 0.096(5) Uani 0.361(14) 1 d . . P C 1
H37A H 0.469374 0.596744 0.531783 0.116 Uiso 0.361(14) 1 calc R U P C 1
C38A C 0.3238(16) 0.6630(12) 0.5405(18) 0.078(2) Uani 0.361(14) 1 d . . P C 1
H38A H 0.376360 0.702121 0.565478 0.094 Uiso 0.361(14) 1 calc R U P C 1
N41 N 0.1654(2) 0.21194(12) 0.71217(10) 0.0334(5) Uani 1 1 d . . . . .
C42 C 0.1249(3) 0.26312(15) 0.67559(13) 0.0325(6) Uani 1 1 d . . . . .
H42 H 0.085076 0.255794 0.631504 0.039 Uiso 1 1 calc R U . . .
N43 N 0.1505(3) 0.32677(13) 0.71227(11) 0.0372(5) Uani 1 1 d . . . . .
C44 C 0.2070(4) 0.31484(17) 0.77365(14) 0.0477(8) Uani 1 1 d . . . . .
H44 H 0.234164 0.350723 0.809265 0.057 Uiso 1 1 calc R U . . .
C45 C 0.2168(3) 0.24332(17) 0.77393(14) 0.0447(7) Uani 1 1 d . . . . .
H45 H 0.252124 0.219038 0.809501 0.054 Uiso 1 1 calc R U . . .
C46 C 0.1605(3) 0.13528(15) 0.69070(13) 0.0334(6) Uani 1 1 d . . . . .
C47 C 0.0702(3) 0.08772(16) 0.71270(14) 0.0383(6) Uani 1 1 d . . . . .
C48 C 0.0700(3) 0.01398(17) 0.69220(16) 0.0461(7) Uani 1 1 d . . . . .
H48 H 0.010216 -0.020613 0.706019 0.055 Uiso 1 1 calc R U . . .
C49 C 0.1560(3) -0.00898(17) 0.65201(16) 0.0476(8) Uani 1 1 d . . . . .
H49 H 0.154985 -0.059198 0.638721 0.057 Uiso 1 1 calc R U . . .
C50 C 0.2426(3) 0.04012(17) 0.63118(15) 0.0448(7) Uani 1 1 d . . . . .
H50 H 0.299481 0.023268 0.602821 0.054 Uiso 1 1 calc R U . . .
C51 C 0.2493(3) 0.11404(16) 0.65059(13) 0.0377(6) Uani 1 1 d . . . . .
C52 C -0.0285(3) 0.11443(18) 0.75383(15) 0.0447(7) Uani 1 1 d . . . . .
H52 H 0.003817 0.164743 0.773245 0.054 Uiso 1 1 calc R U . . .
C53 C -0.1522(5) 0.1194(3) 0.7101(2) 0.0718(13) Uani 1 1 d . . . . .
H53A H -0.215(5) 0.139(3) 0.735(2) 0.087(15) Uiso 1 1 d . . . . .
H53B H -0.191(4) 0.072(3) 0.695(2) 0.064(13) Uiso 1 1 d . . . . .
H53C H -0.143(5) 0.149(3) 0.674(3) 0.094(17) Uiso 1 1 d . . . . .
C54 C -0.0473(3) 0.0688(2) 0.81035(16) 0.0525(8) Uani 1 1 d . . . . .
H54A H -0.080941 0.019229 0.793028 0.079 Uiso 1 1 calc R U . . .
H54B H -0.107582 0.089985 0.836636 0.079 Uiso 1 1 calc R U . . .
H54C H 0.034375 0.067902 0.837759 0.079 Uiso 1 1 calc R U . . .
C55 C 0.3508(3) 0.16661(18) 0.62988(16) 0.0461(7) Uani 1 1 d . . . . .
H55 H 0.337793 0.216385 0.648387 0.055 Uiso 1 1 calc R U . . .
C56 C 0.3398(4) 0.1671(2) 0.55616(18) 0.0658(10) Uani 1 1 d . . . . .
H56A H 0.407134 0.201482 0.544956 0.099 Uiso 1 1 calc R U . . .
H56B H 0.256585 0.181773 0.539526 0.099 Uiso 1 1 calc R U . . .
H56C H 0.348405 0.118389 0.536328 0.099 Uiso 1 1 calc R U . . .
C57 C 0.4840(4) 0.1505(3) 0.6588(2) 0.0682(11) Uani 1 1 d . . . . .
H57A H 0.499812 0.102010 0.641457 0.102 Uiso 1 1 calc R U . . .
H57B H 0.489438 0.152659 0.706566 0.102 Uiso 1 1 calc R U . . .
H57C H 0.547717 0.186669 0.646857 0.102 Uiso 1 1 calc R U . . .
C58 C 0.1233(3) 0.39659(15) 0.69086(13) 0.0382(6) Uani 1 1 d . . . . .
C59 C 0.0030(3) 0.41795(17) 0.69586(14) 0.0429(7) Uani 1 1 d . . . . .
C60 C -0.0202(4) 0.48566(18) 0.67517(16) 0.0500(8) Uani 1 1 d . . . . .
H60 H -0.101037 0.502648 0.677662 0.060 Uiso 1 1 calc R U . . .
C61 C 0.0732(4) 0.52838(17) 0.65106(16) 0.0501(8) Uani 1 1 d . . . . .
H61 H 0.055458 0.574297 0.637168 0.060 Uiso 1 1 calc R U . . .
C62 C 0.1909(4) 0.50536(17) 0.64693(15) 0.0469(8) Uani 1 1 d . . . . .
H62 H 0.253385 0.535301 0.629805 0.056 Uiso 1 1 calc R U . . .
C63 C 0.2202(3) 0.43829(16) 0.66765(14) 0.0414(7) Uani 1 1 d . . . . .
C64 C -0.0993(4) 0.37063(18) 0.72190(17) 0.0498(8) Uani 1 1 d . . . . .
H64 H -0.057442 0.330457 0.742308 0.060 Uiso 1 1 calc R U . . .
C65 C -0.2006(5) 0.3357(3) 0.6666(2) 0.0793(13) Uani 1 1 d . . . . .
H65A H -0.243152 0.373710 0.645150 0.119 Uiso 1 1 calc R U . . .
H65B H -0.263239 0.303965 0.684616 0.119 Uiso 1 1 calc R U . . .
H65C H -0.160229 0.307131 0.634610 0.119 Uiso 1 1 calc R U . . .
C66 C -0.1566(5) 0.4127(2) 0.7752(2) 0.0777(14) Uani 1 1 d . . . . .
H66A H -0.215285 0.379573 0.794440 0.117 Uiso 1 1 calc R U . . .
H66B H -0.202850 0.450851 0.756330 0.117 Uiso 1 1 calc R U . . .
H66C H -0.088497 0.434641 0.809270 0.117 Uiso 1 1 calc R U . . .
C67 C 0.3491(3) 0.41106(18) 0.66210(17) 0.0489(8) Uani 1 1 d . . . . .
H67 H 0.360899 0.373073 0.693235 0.059 Uiso 1 1 calc R U . . .
C68 C 0.3528(4) 0.3756(2) 0.59378(18) 0.0624(10) Uani 1 1 d . . . . .
H68A H 0.284832 0.335644 0.583527 0.094 Uiso 1 1 calc R U . . .
H68B H 0.435328 0.356781 0.591604 0.094 Uiso 1 1 calc R U . . .
H68C H 0.340692 0.411570 0.562052 0.094 Uiso 1 1 calc R U . . .
C69 C 0.4591(4) 0.4709(3) 0.6809(3) 0.0876(15) Uani 1 1 d . . . . .
H69A H 0.449645 0.509282 0.651362 0.131 Uiso 1 1 calc R U . . .
H69B H 0.539929 0.450579 0.677327 0.131 Uiso 1 1 calc R U . . .
H69C H 0.458169 0.491326 0.726021 0.131 Uiso 1 1 calc R U . . .
N71 N 0.3765(3) 0.78660(13) 0.79387(11) 0.0422(6) Uani 1 1 d . . . . .
C72 C 0.4391(3) 0.74705(16) 0.83485(13) 0.0397(7) Uani 1 1 d . . . . .
H72 H 0.481590 0.763823 0.877271 0.048 Uiso 1 1 calc R U . . .
N73 N 0.4321(3) 0.67955(13) 0.80622(12) 0.0470(7) Uani 1 1 d . . . . .
C74 C 0.3627(4) 0.67756(18) 0.74458(16) 0.0615(11) Uani 1 1 d . . . . .
H74 H 0.342804 0.636175 0.713625 0.074 Uiso 1 1 calc R U . . .
C75 C 0.3286(4) 0.74388(18) 0.73639(16) 0.0564(10) Uani 1 1 d . . . . .
H75 H 0.281131 0.758852 0.698739 0.068 Uiso 1 1 calc R U . . .
C76 C 0.3574(3) 0.86280(16) 0.80661(14) 0.0398(7) Uani 1 1 d . . . . .
C77 C 0.4255(3) 0.91294(16) 0.77556(14) 0.0399(7) Uani 1 1 d . . . . .
C78 C 0.3999(4) 0.98508(18) 0.78577(16) 0.0521(8) Uani 1 1 d . . . . .
H78 H 0.442781 1.021354 0.764390 0.063 Uiso 1 1 calc R U . . .
C79 C 0.3126(4) 1.0042(2) 0.82678(18) 0.0632(11) Uani 1 1 d . . . . .
H79 H 0.295941 1.053490 0.833122 0.076 Uiso 1 1 calc R U . . .
C80 C 0.2503(4) 0.9530(2) 0.85817(19) 0.0622(10) Uani 1 1 d . . . . .
H80 H 0.193519 0.967642 0.887489 0.075 Uiso 1 1 calc R U . . .
C81 C 0.2681(3) 0.8803(2) 0.84821(17) 0.0538(9) Uani 1 1 d . . . . .
C82 C 0.5258(3) 0.89295(17) 0.73317(15) 0.0443(7) Uani 1 1 d . . . . .
H82 H 0.534581 0.839923 0.734071 0.053 Uiso 0.318(13) 1 calc R U P B 1
H82A H 0.517475 0.838733 0.730416 0.053 Uiso 0.682(13) 1 calc R U P B 2
C83 C 0.4907(5) 0.9087(3) 0.6623(2) 0.0715(11) Uani 1 1 d . . . . .
H83A H 0.409030 0.881493 0.644278 0.107 Uiso 1 1 calc R U . . .
H83B H 0.556719 0.894089 0.636387 0.107 Uiso 1 1 calc R U . . .
H83C H 0.483838 0.960803 0.660602 0.107 Uiso 1 1 calc R U . . .
C84A C 0.6581(16) 0.9359(12) 0.7568(8) 0.077(4) Uani 0.639(14) 1 d . . P C 1
H84A H 0.650306 0.988101 0.757285 0.116 Uiso 0.639(14) 1 calc R U P C 1
H84B H 0.718425 0.922379 0.726960 0.116 Uiso 0.639(14) 1 calc R U P C 1
H84C H 0.688907 0.924389 0.801007 0.116 Uiso 0.639(14) 1 calc R U P C 1
C84B C 0.647(4) 0.913(2) 0.7724(18) 0.116(16) Uani 0.361(14) 1 d . . P C 2
H84D H 0.654709 0.964774 0.787881 0.174 Uiso 0.361(14) 1 calc R U P C 2
H84E H 0.715547 0.903942 0.746017 0.174 Uiso 0.361(14) 1 calc R U P C 2
H84F H 0.654786 0.884313 0.810082 0.174 Uiso 0.361(14) 1 calc R U P C 2
C85A C 0.1831(14) 0.8300(8) 0.8754(6) 0.065(4) Uani 0.639(14) 1 d . . P C 1
H85A H 0.179721 0.781506 0.850067 0.078 Uiso 0.639(14) 1 calc R U P C 1
C85B C 0.209(2) 0.8130(14) 0.8874(12) 0.057(5) Uani 0.361(14) 1 d . . P C 2
H85B H 0.271592 0.776604 0.893859 0.068 Uiso 0.361(14) 1 calc R U P C 2
C86A C 0.0461(9) 0.8489(9) 0.8769(8) 0.150(6) Uani 0.639(14) 1 d . . P C 1
H86A H 0.047249 0.896653 0.901073 0.225 Uiso 0.639(14) 1 calc R U P C 1
H86B H -0.000835 0.812253 0.898556 0.225 Uiso 0.639(14) 1 calc R U P C 1
H86C H 0.004493 0.850017 0.832045 0.225 Uiso 0.639(14) 1 calc R U P C 1
C86B C 0.0907(16) 0.7789(13) 0.8388(10) 0.129(11) Uani 0.361(14) 1 d . . P C 2
H86D H 0.047606 0.817517 0.818741 0.194 Uiso 0.361(14) 1 calc R U P C 2
H86E H 0.031996 0.750962 0.862462 0.194 Uiso 0.361(14) 1 calc R U P C 2
H86F H 0.118453 0.746669 0.804614 0.194 Uiso 0.361(14) 1 calc R U P C 2
C87A C 0.2361(11) 0.8218(6) 0.9503(5) 0.074(3) Uani 0.639(14) 1 d . . P C 1
H87A H 0.320454 0.804239 0.952619 0.111 Uiso 0.639(14) 1 calc R U P C 1
H87B H 0.177942 0.787048 0.968117 0.111 Uiso 0.639(14) 1 calc R U P C 1
H87C H 0.242322 0.869017 0.975903 0.111 Uiso 0.639(14) 1 calc R U P C 1
C87B C 0.176(2) 0.8395(12) 0.9489(11) 0.094(7) Uani 0.361(14) 1 d . . P C 2
H87D H 0.253348 0.857685 0.978431 0.142 Uiso 0.361(14) 1 calc R U P C 2
H87E H 0.129702 0.800164 0.967836 0.142 Uiso 0.361(14) 1 calc R U P C 2
H87F H 0.121627 0.878976 0.942695 0.142 Uiso 0.361(14) 1 calc R U P C 2
C88 C 0.4806(4) 0.61800(16) 0.83569(15) 0.0500(9) Uani 1 1 d . . . . .
C89 C 0.6031(4) 0.60310(17) 0.82714(16) 0.0534(9) Uani 1 1 d . . . . .
C90 C 0.6457(5) 0.54205(19) 0.85484(19) 0.0635(10) Uani 1 1 d . . . . .
H90 H 0.728807 0.529356 0.850521 0.076 Uiso 1 1 calc R U . . .
C91 C 0.5666(5) 0.49991(19) 0.88866(19) 0.0667(12) Uani 1 1 d . . . . .
H91 H 0.596647 0.458436 0.906975 0.080 Uiso 1 1 calc R U . . .
C92 C 0.4474(5) 0.51662(19) 0.89615(18) 0.0629(11) Uani 1 1 d . . . . .
H92 H 0.396048 0.487023 0.919953 0.075 Uiso 1 1 calc R U . . .
C93 C 0.3992(4) 0.57703(18) 0.86921(16) 0.0552(9) Uani 1 1 d . . . . .
C94 C 0.6885(5) 0.6523(2) 0.79192(19) 0.0639(10) Uani 1 1 d . . . . .
H94 H 0.631465 0.678258 0.761734 0.077 Uiso 1 1 calc R U . . .
C95 C 0.7704(6) 0.6111(3) 0.7502(2) 0.0852(15) Uani 1 1 d . . . . .
H95A H 0.821090 0.645313 0.727810 0.128 Uiso 1 1 calc R U . . .
H95B H 0.715814 0.576839 0.717639 0.128 Uiso 1 1 calc R U . . .
H95C H 0.827212 0.584326 0.778071 0.128 Uiso 1 1 calc R U . . .
C96 C 0.7668(6) 0.7095(3) 0.8405(3) 0.0916(16) Uani 1 1 d . . . . .
H96A H 0.832479 0.686974 0.867037 0.137 Uiso 1 1 calc R U . . .
H96B H 0.711432 0.731797 0.869097 0.137 Uiso 1 1 calc R U . . .
H96C H 0.807274 0.746859 0.816911 0.137 Uiso 1 1 calc R U . . .
C97 C 0.2693(4) 0.5970(2) 0.8797(2) 0.0669(11) Uani 1 1 d . . . . .
H97 H 0.252644 0.639667 0.854597 0.080 Uiso 1 1 calc R U . . .
C98 C 0.2660(5) 0.6204(3) 0.9515(2) 0.0837(14) Uani 1 1 d . . . . .
H98A H 0.181678 0.635023 0.957305 0.125 Uiso 1 1 calc R U . . .
H98B H 0.330479 0.661518 0.965878 0.125 Uiso 1 1 calc R U . . .
H98C H 0.283619 0.579926 0.977530 0.125 Uiso 1 1 calc R U . . .
C99 C 0.1651(5) 0.5352(3) 0.8528(3) 0.0922(16) Uani 1 1 d . . . . .
H99A H 0.183064 0.491110 0.873699 0.138 Uiso 1 1 calc R U . . .
H99B H 0.163575 0.525946 0.805394 0.138 Uiso 1 1 calc R U . . .
H99C H 0.082289 0.549173 0.862281 0.138 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
Ge1 F1 1.9302(15) . ?
Ge1 C1 1.946(3) . ?
Ge1 F2 1.9233(15) . ?
Ge1 C7 1.949(3) . ?
Ge1 C13 1.963(3) . ?
C1 C2 1.374(4) . ?
C1 C6 1.393(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.364(4) . ?
C7 C12A 1.436(9) . ?
C7 C12B 1.339(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(5) . ?
C9 H9A 0.9500 . ?
C9 H9B 0.9500 . ?
C9 C10A 1.448(13) . ?
C9 C10B 1.18(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.379(16) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.39(3) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.373(10) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.436(18) . ?
C12A H12A 0.9500 . ?
C12B H12B 0.9500 . ?
C13 C14 1.385(4) . ?
C13 C18 1.390(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(5) . ?
C18 H18 0.9500 . ?
Ge2 F3B 1.87(2) . ?
Ge2 F3A 1.939(11) . ?
Ge2 F4 1.9347(18) . ?
Ge2 C21 1.958(3) . ?
Ge2 C27A 1.970(4) . ?
Ge2 C27B 1.945(9) . ?
Ge2 C33 1.955(4) . ?
C21 C22 1.381(5) . ?
C21 C26 1.384(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(6) . ?
C26 H26 0.9500 . ?
C27A C32A 1.3900 . ?
C27A C28A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C28A 1.3900 . ?
C28A H28A 0.9500 . ?
C27B C28B 1.3900 . ?
C27B C32B 1.3900 . ?
C28B H28B 0.9500 . ?
C28B C29B 1.3900 . ?
C29B H29B 0.9500 . ?
C29B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
C30B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C31B C32B 1.3900 . ?
C32B H32B 0.9500 . ?
C33 C34B 1.3900 . ?
C33 C38B 1.3900 . ?
C33 C34A 1.377(18) . ?
C33 C38A 1.383(18) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.3900 . ?
C35B H35B 0.9500 . ?
C35B C36B 1.3900 . ?
C36B H36B 0.9500 . ?
C36B C37B 1.3900 . ?
C37B H37B 0.9500 . ?
C37B C38B 1.3900 . ?
C38B H38B 0.9500 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.387(19) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.30(3) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.30(3) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.43(3) . ?
C38A H38A 0.9500 . ?
N41 C42 1.332(4) . ?
N41 C45 1.385(4) . ?
N41 C46 1.452(4) . ?
C42 H42 0.9500 . ?
C42 N43 1.339(4) . ?
N43 C44 1.380(4) . ?
N43 C58 1.447(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.343(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(4) . ?
C46 C51 1.396(4) . ?
C47 C48 1.401(4) . ?
C47 C52 1.525(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.372(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.392(4) . ?
C51 C55 1.517(5) . ?
C52 H52 1.0000 . ?
C52 C53 1.517(6) . ?
C52 C54 1.522(4) . ?
C53 H53A 0.98(5) . ?
C53 H53B 0.95(4) . ?
C53 H53C 0.96(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 1.0000 . ?
C55 C56 1.516(5) . ?
C55 C57 1.534(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.388(5) . ?
C58 C63 1.392(4) . ?
C59 C60 1.395(4) . ?
C59 C64 1.518(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.372(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.400(5) . ?
C63 C67 1.520(5) . ?
C64 H64 1.0000 . ?
C64 C65 1.528(6) . ?
C64 C66 1.521(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.516(5) . ?
C67 C69 1.531(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
N71 C72 1.324(4) . ?
N71 C75 1.387(4) . ?
N71 C76 1.456(4) . ?
C72 H72 0.9500 . ?
C72 N73 1.334(4) . ?
N73 C74 1.388(4) . ?
N73 C88 1.446(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.334(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.379(5) . ?
C76 C81 1.403(5) . ?
C77 C78 1.397(4) . ?
C77 C82 1.517(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.386(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.365(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.384(6) . ?
C81 C85A 1.440(17) . ?
C81 C85B 1.67(2) . ?
C82 H82 1.0000 . ?
C82 H82A 1.0000 . ?
C82 C83 1.527(5) . ?
C82 C84A 1.557(14) . ?
C82 C84B 1.44(4) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?
C85A H85A 1.0000 . ?
C85A C86A 1.535(17) . ?
C85A C87A 1.605(17) . ?
C85B H85B 1.0000 . ?
C85B C86B 1.56(3) . ?
C85B C87B 1.42(3) . ?
C86A H86A 0.9800 . ?
C86A H86B 0.9800 . ?
C86A H86C 0.9800 . ?
C86B H86D 0.9800 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9800 . ?
C87A H87A 0.9800 . ?
C87A H87B 0.9800 . ?
C87A H87C 0.9800 . ?
C87B H87D 0.9800 . ?
C87B H87E 0.9800 . ?
C87B H87F 0.9800 . ?
C88 C89 1.388(6) . ?
C88 C93 1.390(5) . ?
C89 C90 1.399(5) . ?
C89 C94 1.523(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.389(6) . ?
C91 H91 0.9500 . ?
C91 C92 1.358(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.404(5) . ?
C93 C97 1.500(6) . ?
C94 H94 1.0000 . ?
C94 C95 1.515(6) . ?
C94 C96 1.514(6) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97 1.0000 . ?
C97 C98 1.520(6) . ?
C97 C99 1.540(6) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 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
F1 Ge1 C1 90.75(9) . . ?
F1 Ge1 C7 89.04(9) . . ?
F1 Ge1 C13 91.88(10) . . ?
C1 Ge1 C7 120.51(12) . . ?
C1 Ge1 C13 121.78(12) . . ?
F2 Ge1 F1 177.23(7) . . ?
F2 Ge1 C1 88.35(9) . . ?
F2 Ge1 C7 89.15(9) . . ?
F2 Ge1 C13 90.82(10) . . ?
C7 Ge1 C13 117.68(12) . . ?
C2 C1 Ge1 121.3(2) . . ?
C2 C1 C6 118.1(3) . . ?
C6 C1 Ge1 120.4(2) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C8 C7 Ge1 122.1(2) . . ?
C8 C7 C12A 117.4(4) . . ?
C12A C7 Ge1 118.7(4) . . ?
C12B C7 Ge1 121.2(6) . . ?
C12B C7 C8 114.8(7) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.5(3) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 H9A 120.8 . . ?
C8 C9 H9B 119.5 . . ?
C8 C9 C10A 118.4(7) . . ?
C10A C9 H9A 120.8 . . ?
C10B C9 C8 121.0(14) . . ?
C10B C9 H9B 119.5 . . ?
C9 C10A H10A 120.6 . . ?
C11A C10A C9 118.9(11) . . ?
C11A C10A H10A 120.6 . . ?
C9 C10B H10B 118.9 . . ?
C9 C10B C11B 122(2) . . ?
C11B C10B H10B 118.9 . . ?
C10A C11A H11A 119.5 . . ?
C12A C11A C10A 120.9(7) . . ?
C12A C11A H11A 119.5 . . ?
C10B C11B H11B 121.3 . . ?
C10B C11B C12B 117.4(15) . . ?
C12B C11B H11B 121.3 . . ?
C7 C12A H12A 119.6 . . ?
C11A C12A C7 120.8(6) . . ?
C11A C12A H12A 119.6 . . ?
C7 C12B C11B 120.1(10) . . ?
C7 C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C14 C13 Ge1 120.9(2) . . ?
C14 C13 C18 118.8(3) . . ?
C18 C13 Ge1 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 120.7(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
F3B Ge2 F4 170.5(5) . . ?
F3B Ge2 C21 87.6(8) . . ?
F3B Ge2 C27A 80.4(7) . . ?
F3B Ge2 C33 99.1(5) . . ?
F3A Ge2 C21 89.2(4) . . ?
F3A Ge2 C27B 100.7(5) . . ?
F3A Ge2 C33 86.9(3) . . ?
F4 Ge2 F3A 176.1(3) . . ?
F4 Ge2 C21 90.32(11) . . ?
F4 Ge2 C27A 92.45(18) . . ?
F4 Ge2 C27B 82.8(4) . . ?
F4 Ge2 C33 89.97(13) . . ?
C21 Ge2 C27A 118.6(2) . . ?
C27B Ge2 C21 120.9(4) . . ?
C27B Ge2 C33 118.5(4) . . ?
C33 Ge2 C21 120.10(15) . . ?
C33 Ge2 C27A 121.2(2) . . ?
C22 C21 Ge2 120.7(3) . . ?
C22 C21 C26 118.3(4) . . ?
C26 C21 Ge2 120.9(3) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.9(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 121.2(4) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C32A C27A Ge2 120.0(3) . . ?
C32A C27A C28A 120.0 . . ?
C28A C27A Ge2 119.8(3) . . ?
C27A C32A H32A 120.0 . . ?
C27A C32A C31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C28B C27B Ge2 119.8(7) . . ?
C28B C27B C32B 120.0 . . ?
C32B C27B Ge2 120.1(7) . . ?
C27B C28B H28B 120.0 . . ?
C27B C28B C29B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C27B C32B H32B 120.0 . . ?
C31B C32B C27B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C34B C33 Ge2 122.9(4) . . ?
C34B C33 C38B 120.0 . . ?
C38B C33 Ge2 117.0(4) . . ?
C34A C33 Ge2 119.5(10) . . ?
C34A C33 C38A 111.4(13) . . ?
C38A C33 Ge2 129.1(11) . . ?
C33 C34B H34B 120.0 . . ?
C35B C34B C33 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C35B C36B C37B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C33 C38B H38B 120.0 . . ?
C37B C38B C33 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C33 C34A H34A 118.2 . . ?
C33 C34A C35A 123.7(16) . . ?
C35A C34A H34A 118.2 . . ?
C34A C35A H35A 119.4 . . ?
C36A C35A C34A 121(2) . . ?
C36A C35A H35A 119.4 . . ?
C35A C36A H36A 119.6 . . ?
C35A C36A C37A 120.7(18) . . ?
C37A C36A H36A 119.6 . . ?
C36A C37A H37A 120.6 . . ?
C36A C37A C38A 118.9(17) . . ?
C38A C37A H37A 120.6 . . ?
C33 C38A C37A 123.4(17) . . ?
C33 C38A H38A 118.3 . . ?
C37A C38A H38A 118.3 . . ?
C42 N41 C45 109.5(2) . . ?
C42 N41 C46 125.8(2) . . ?
C45 N41 C46 124.7(2) . . ?
N41 C42 H42 126.2 . . ?
N41 C42 N43 107.5(2) . . ?
N43 C42 H42 126.2 . . ?
C42 N43 C44 108.8(2) . . ?
C42 N43 C58 125.5(2) . . ?
C44 N43 C58 125.7(2) . . ?
N43 C44 H44 126.2 . . ?
C45 C44 N43 107.6(3) . . ?
C45 C44 H44 126.2 . . ?
N41 C45 H45 126.8 . . ?
C44 C45 N41 106.5(3) . . ?
C44 C45 H45 126.8 . . ?
C47 C46 N41 118.1(2) . . ?
C47 C46 C51 124.4(3) . . ?
C51 C46 N41 117.6(3) . . ?
C46 C47 C48 116.6(3) . . ?
C46 C47 C52 122.0(3) . . ?
C48 C47 C52 121.3(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.7(3) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 119.2 . . ?
C49 C50 C51 121.6(3) . . ?
C51 C50 H50 119.2 . . ?
C46 C51 C55 123.3(3) . . ?
C50 C51 C46 116.2(3) . . ?
C50 C51 C55 120.5(3) . . ?
C47 C52 H52 107.2 . . ?
C53 C52 C47 109.7(3) . . ?
C53 C52 H52 107.2 . . ?
C53 C52 C54 112.2(3) . . ?
C54 C52 C47 112.8(3) . . ?
C54 C52 H52 107.2 . . ?
C52 C53 H53A 111(3) . . ?
C52 C53 H53B 110(3) . . ?
C52 C53 H53C 114(3) . . ?
H53A C53 H53B 103(4) . . ?
H53A C53 H53C 108(4) . . ?
H53B C53 H53C 111(4) . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55 107.4 . . ?
C51 C55 C57 110.8(3) . . ?
C56 C55 C51 112.2(3) . . ?
C56 C55 H55 107.4 . . ?
C56 C55 C57 111.3(3) . . ?
C57 C55 H55 107.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 N43 117.8(3) . . ?
C59 C58 C63 124.4(3) . . ?
C63 C58 N43 117.7(3) . . ?
C58 C59 C60 116.5(3) . . ?
C58 C59 C64 122.5(3) . . ?
C60 C59 C64 121.0(3) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.8(3) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 120.9(3) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.8(3) . . ?
C63 C62 H62 119.6 . . ?
C58 C63 C62 116.5(3) . . ?
C58 C63 C67 121.8(3) . . ?
C62 C63 C67 121.6(3) . . ?
C59 C64 H64 107.3 . . ?
C59 C64 C65 111.3(3) . . ?
C59 C64 C66 111.3(3) . . ?
C65 C64 H64 107.3 . . ?
C66 C64 H64 107.3 . . ?
C66 C64 C65 112.2(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67 107.6 . . ?
C63 C67 C69 112.6(3) . . ?
C68 C67 C63 110.6(3) . . ?
C68 C67 H67 107.6 . . ?
C68 C67 C69 110.6(4) . . ?
C69 C67 H67 107.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 N71 C75 109.5(3) . . ?
C72 N71 C76 126.1(2) . . ?
C75 N71 C76 124.4(3) . . ?
N71 C72 H72 125.9 . . ?
N71 C72 N73 108.1(2) . . ?
N73 C72 H72 125.9 . . ?
C72 N73 C74 108.0(3) . . ?
C72 N73 C88 126.2(3) . . ?
C74 N73 C88 125.7(3) . . ?
N73 C74 H74 125.9 . . ?
C75 C74 N73 108.1(3) . . ?
C75 C74 H74 125.9 . . ?
N71 C75 H75 126.9 . . ?
C74 C75 N71 106.2(3) . . ?
C74 C75 H75 126.9 . . ?
C77 C76 N71 118.0(3) . . ?
C77 C76 C81 124.1(3) . . ?
C81 C76 N71 117.9(3) . . ?
C76 C77 C78 116.7(3) . . ?
C76 C77 C82 123.0(3) . . ?
C78 C77 C82 120.3(3) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.6(4) . . ?
C79 C78 H78 119.7 . . ?
C78 C79 H79 119.7 . . ?
C80 C79 C78 120.7(3) . . ?
C80 C79 H79 119.7 . . ?
C79 C80 H80 119.3 . . ?
C79 C80 C81 121.5(3) . . ?
C81 C80 H80 119.3 . . ?
C76 C81 C85A 126.6(7) . . ?
C76 C81 C85B 116.3(10) . . ?
C80 C81 C76 116.4(4) . . ?
C80 C81 C85A 116.6(7) . . ?
C80 C81 C85B 126.8(11) . . ?
C77 C82 H82 108.7 . . ?
C77 C82 H82A 103.2 . . ?
C77 C82 C83 112.0(3) . . ?
C77 C82 C84A 112.7(8) . . ?
C83 C82 H82 108.7 . . ?
C83 C82 H82A 103.2 . . ?
C83 C82 C84A 106.0(7) . . ?
C84A C82 H82 108.7 . . ?
C84B C82 C77 106.6(15) . . ?
C84B C82 H82A 103.2 . . ?
C84B C82 C83 125.7(15) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84A H84A 109.5 . . ?
C82 C84A H84B 109.5 . . ?
C82 C84A H84C 109.5 . . ?
H84A C84A H84B 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
C82 C84B H84D 109.5 . . ?
C82 C84B H84E 109.5 . . ?
C82 C84B H84F 109.5 . . ?
H84D C84B H84E 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?
C81 C85A H85A 108.1 . . ?
C81 C85A C86A 117.1(11) . . ?
C81 C85A C87A 110.3(10) . . ?
C86A C85A H85A 108.1 . . ?
C86A C85A C87A 104.9(10) . . ?
C87A C85A H85A 108.1 . . ?
C81 C85B H85B 109.9 . . ?
C86B C85B C81 103.0(13) . . ?
C86B C85B H85B 109.9 . . ?
C87B C85B C81 111.2(19) . . ?
C87B C85B H85B 109.9 . . ?
C87B C85B C86B 113(2) . . ?
C85A C86A H86A 109.5 . . ?
C85A C86A H86B 109.5 . . ?
C85A C86A H86C 109.5 . . ?
H86A C86A H86B 109.5 . . ?
H86A C86A H86C 109.5 . . ?
H86B C86A H86C 109.5 . . ?
C85B C86B H86D 109.5 . . ?
C85B C86B H86E 109.5 . . ?
C85B C86B H86F 109.5 . . ?
H86D C86B H86E 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.5 . . ?
C85A C87A H87A 109.5 . . ?
C85A C87A H87B 109.5 . . ?
C85A C87A H87C 109.5 . . ?
H87A C87A H87B 109.5 . . ?
H87A C87A H87C 109.5 . . ?
H87B C87A H87C 109.5 . . ?
C85B C87B H87D 109.5 . . ?
C85B C87B H87E 109.5 . . ?
C85B C87B H87F 109.5 . . ?
H87D C87B H87E 109.5 . . ?
H87D C87B H87F 109.5 . . ?
H87E C87B H87F 109.5 . . ?
C89 C88 N73 117.9(3) . . ?
C89 C88 C93 124.9(3) . . ?
C93 C88 N73 117.1(4) . . ?
C88 C89 C90 116.4(4) . . ?
C88 C89 C94 121.8(3) . . ?
C90 C89 C94 121.8(4) . . ?
C89 C90 H90 119.9 . . ?
C91 C90 C89 120.2(4) . . ?
C91 C90 H90 119.9 . . ?
C90 C91 H91 119.2 . . ?
C92 C91 C90 121.6(4) . . ?
C92 C91 H91 119.2 . . ?
C91 C92 H92 119.5 . . ?
C91 C92 C93 120.9(4) . . ?
C93 C92 H92 119.5 . . ?
C88 C93 C92 116.1(4) . . ?
C88 C93 C97 123.0(3) . . ?
C92 C93 C97 120.8(4) . . ?
C89 C94 H94 107.0 . . ?
C95 C94 C89 113.2(3) . . ?
C95 C94 H94 107.0 . . ?
C96 C94 C89 110.1(3) . . ?
C96 C94 H94 107.0 . . ?
C96 C94 C95 112.1(5) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C93 C97 H97 107.5 . . ?
C93 C97 C98 110.4(4) . . ?
C93 C97 C99 111.7(4) . . ?
C98 C97 H97 107.5 . . ?
C98 C97 C99 112.1(4) . . ?
C99 C97 H97 107.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 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
Ge1 C1 C2 C3 177.4(3) . . . . ?
Ge1 C1 C6 C5 -175.4(2) . . . . ?
Ge1 C7 C8 C9 177.6(3) . . . . ?
Ge1 C7 C12A C11A -174.3(5) . . . . ?
Ge1 C7 C12B C11B 175.5(11) . . . . ?
Ge1 C13 C14 C15 178.4(3) . . . . ?
Ge1 C13 C18 C17 -179.7(3) . . . . ?
C1 C2 C3 C4 -2.1(6) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C4 C5 C6 C1 -2.0(5) . . . . ?
C6 C1 C2 C3 1.0(5) . . . . ?
C7 C8 C9 C10A -8.0(9) . . . . ?
C7 C8 C9 C10B 13.5(19) . . . . ?
C8 C7 C12A C11A -9.0(10) . . . . ?
C8 C7 C12B C11B 10.5(16) . . . . ?
C8 C9 C10A C11A -1.1(13) . . . . ?
C8 C9 C10B C11B -1(3) . . . . ?
C9 C10A C11A C12A 4.7(15) . . . . ?
C9 C10B C11B C12B -5(3) . . . . ?
C10A C11A C12A C7 0.4(13) . . . . ?
C10B C11B C12B C7 0(2) . . . . ?
C12A C7 C8 C9 12.9(8) . . . . ?
C12B C7 C8 C9 -17.6(13) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
C14 C15 C16 C17 -0.6(6) . . . . ?
C15 C16 C17 C18 -0.7(6) . . . . ?
C16 C17 C18 C13 1.4(6) . . . . ?
C18 C13 C14 C15 -0.5(5) . . . . ?
Ge2 C21 C22 C23 -177.4(3) . . . . ?
Ge2 C21 C26 C25 175.8(3) . . . . ?
Ge2 C27A C32A C31A -175.3(4) . . . . ?
Ge2 C27A C28A C29A 175.3(4) . . . . ?
Ge2 C27B C28B C29B 179.1(10) . . . . ?
Ge2 C27B C32B C31B -179.1(10) . . . . ?
Ge2 C33 C34B C35B 175.3(6) . . . . ?
Ge2 C33 C38B C37B -175.6(5) . . . . ?
Ge2 C33 C34A C35A -179.3(15) . . . . ?
Ge2 C33 C38A C37A -174.0(14) . . . . ?
C21 C22 C23 C24 1.1(6) . . . . ?
C22 C21 C26 C25 -1.4(5) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 C26 -1.4(6) . . . . ?
C24 C25 C26 C21 2.2(6) . . . . ?
C26 C21 C22 C23 -0.3(5) . . . . ?
C27A C32A C31A C30A 0.0 . . . . ?
C32A C27A C28A C29A 0.0 . . . . ?
C32A C31A C30A C29A 0.0 . . . . ?
C31A C30A C29A C28A 0.0 . . . . ?
C30A C29A C28A C27A 0.0 . . . . ?
C28A C27A C32A C31A 0.0 . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C27B C32B C31B 0.0 . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C27B 0.0 . . . . ?
C32B C27B C28B C29B 0.0 . . . . ?
C33 C34B C35B C36B 0.0 . . . . ?
C33 C34A C35A C36A -6(2) . . . . ?
C34B C33 C38B C37B 0.0 . . . . ?
C34B C35B C36B C37B 0.0 . . . . ?
C35B C36B C37B C38B 0.0 . . . . ?
C36B C37B C38B C33 0.0 . . . . ?
C38B C33 C34B C35B 0.0 . . . . ?
C34A C33 C38A C37A 7.3(19) . . . . ?
C34A C35A C36A C37A 4(3) . . . . ?
C35A C36A C37A C38A 2(3) . . . . ?
C36A C37A C38A C33 -9(3) . . . . ?
C38A C33 C34A C35A -0.5(17) . . . . ?
N41 C42 N43 C44 -0.7(3) . . . . ?
N41 C42 N43 C58 179.2(3) . . . . ?
N41 C46 C47 C48 -178.6(3) . . . . ?
N41 C46 C47 C52 4.7(4) . . . . ?
N41 C46 C51 C50 179.6(2) . . . . ?
N41 C46 C51 C55 1.2(4) . . . . ?
C42 N41 C45 C44 -0.3(4) . . . . ?
C42 N41 C46 C47 -106.2(3) . . . . ?
C42 N41 C46 C51 75.4(4) . . . . ?
C42 N43 C44 C45 0.6(4) . . . . ?
C42 N43 C58 C59 86.0(4) . . . . ?
C42 N43 C58 C63 -95.0(4) . . . . ?
N43 C44 C45 N41 -0.1(4) . . . . ?
N43 C58 C59 C60 179.7(3) . . . . ?
N43 C58 C59 C64 -0.8(4) . . . . ?
N43 C58 C63 C62 179.6(2) . . . . ?
N43 C58 C63 C67 2.4(4) . . . . ?
C44 N43 C58 C59 -94.1(4) . . . . ?
C44 N43 C58 C63 84.9(4) . . . . ?
C45 N41 C42 N43 0.7(3) . . . . ?
C45 N41 C46 C47 75.8(4) . . . . ?
C45 N41 C46 C51 -102.6(3) . . . . ?
C46 N41 C42 N43 -177.6(3) . . . . ?
C46 N41 C45 C44 178.0(3) . . . . ?
C46 C47 C48 C49 -0.1(4) . . . . ?
C46 C47 C52 C53 96.6(4) . . . . ?
C46 C47 C52 C54 -137.4(3) . . . . ?
C46 C51 C55 C56 -120.3(3) . . . . ?
C46 C51 C55 C57 114.6(3) . . . . ?
C47 C46 C51 C50 1.4(4) . . . . ?
C47 C46 C51 C55 -177.0(3) . . . . ?
C47 C48 C49 C50 -0.4(5) . . . . ?
C48 C47 C52 C53 -79.9(4) . . . . ?
C48 C47 C52 C54 46.1(4) . . . . ?
C48 C49 C50 C51 1.4(5) . . . . ?
C49 C50 C51 C46 -1.8(4) . . . . ?
C49 C50 C51 C55 176.6(3) . . . . ?
C50 C51 C55 C56 61.4(4) . . . . ?
C50 C51 C55 C57 -63.7(4) . . . . ?
C51 C46 C47 C48 -0.4(4) . . . . ?
C51 C46 C47 C52 -177.1(3) . . . . ?
C52 C47 C48 C49 176.6(3) . . . . ?
C58 N43 C44 C45 -179.4(3) . . . . ?
C58 C59 C60 C61 0.0(5) . . . . ?
C58 C59 C64 C65 -104.9(4) . . . . ?
C58 C59 C64 C66 129.2(4) . . . . ?
C58 C63 C67 C68 94.3(4) . . . . ?
C58 C63 C67 C69 -141.5(4) . . . . ?
C59 C58 C63 C62 -1.5(4) . . . . ?
C59 C58 C63 C67 -178.7(3) . . . . ?
C59 C60 C61 C62 -0.1(5) . . . . ?
C60 C59 C64 C65 74.7(4) . . . . ?
C60 C59 C64 C66 -51.3(5) . . . . ?
C60 C61 C62 C63 -0.7(5) . . . . ?
C61 C62 C63 C58 1.4(4) . . . . ?
C61 C62 C63 C67 178.6(3) . . . . ?
C62 C63 C67 C68 -82.9(4) . . . . ?
C62 C63 C67 C69 41.4(5) . . . . ?
C63 C58 C59 C60 0.8(5) . . . . ?
C63 C58 C59 C64 -179.6(3) . . . . ?
C64 C59 C60 C61 -179.6(3) . . . . ?
N71 C72 N73 C74 0.4(4) . . . . ?
N71 C72 N73 C88 -175.7(3) . . . . ?
N71 C76 C77 C78 176.4(3) . . . . ?
N71 C76 C77 C82 -4.7(4) . . . . ?
N71 C76 C81 C80 -178.7(3) . . . . ?
N71 C76 C81 C85A -6.3(8) . . . . ?
N71 C76 C81 C85B 8.7(9) . . . . ?
C72 N71 C75 C74 0.9(5) . . . . ?
C72 N71 C76 C77 106.8(4) . . . . ?
C72 N71 C76 C81 -75.0(4) . . . . ?
C72 N73 C74 C75 0.2(5) . . . . ?
C72 N73 C88 C89 -92.3(4) . . . . ?
C72 N73 C88 C93 89.3(4) . . . . ?
N73 C74 C75 N71 -0.7(5) . . . . ?
N73 C88 C89 C90 -178.4(3) . . . . ?
N73 C88 C89 C94 4.1(5) . . . . ?
N73 C88 C93 C92 178.6(3) . . . . ?
N73 C88 C93 C97 -4.4(5) . . . . ?
C74 N73 C88 C89 92.3(5) . . . . ?
C74 N73 C88 C93 -86.1(4) . . . . ?
C75 N71 C72 N73 -0.8(4) . . . . ?
C75 N71 C76 C77 -74.5(4) . . . . ?
C75 N71 C76 C81 103.6(4) . . . . ?
C76 N71 C72 N73 178.0(3) . . . . ?
C76 N71 C75 C74 -177.9(3) . . . . ?
C76 C77 C78 C79 1.8(5) . . . . ?
C76 C77 C82 C83 117.6(4) . . . . ?
C76 C77 C82 C84A -123.0(9) . . . . ?
C76 C77 C82 C84B -101(2) . . . . ?
C76 C81 C85A C86A -138.5(10) . . . . ?
C76 C81 C85A C87A 101.7(10) . . . . ?
C76 C81 C85B C86B -89.3(17) . . . . ?
C76 C81 C85B C87B 149.8(16) . . . . ?
C77 C76 C81 C80 -0.6(5) . . . . ?
C77 C76 C81 C85A 171.8(7) . . . . ?
C77 C76 C81 C85B -173.2(9) . . . . ?
C77 C78 C79 C80 0.2(5) . . . . ?
C78 C77 C82 C83 -63.6(4) . . . . ?
C78 C77 C82 C84A 55.8(10) . . . . ?
C78 C77 C82 C84B 78(2) . . . . ?
C78 C79 C80 C81 -2.6(6) . . . . ?
C79 C80 C81 C76 2.8(5) . . . . ?
C79 C80 C81 C85A -170.4(7) . . . . ?
C79 C80 C81 C85B 174.5(10) . . . . ?
C80 C81 C85A C86A 33.8(13) . . . . ?
C80 C81 C85A C87A -85.9(11) . . . . ?
C80 C81 C85B C86B 99.0(18) . . . . ?
C80 C81 C85B C87B -22(2) . . . . ?
C81 C76 C77 C78 -1.6(4) . . . . ?
C81 C76 C77 C82 177.2(3) . . . . ?
C82 C77 C78 C79 -177.1(3) . . . . ?
C88 N73 C74 C75 176.3(4) . . . . ?
C88 C89 C90 C91 0.1(5) . . . . ?
C88 C89 C94 C95 -142.8(4) . . . . ?
C88 C89 C94 C96 90.8(5) . . . . ?
C88 C93 C97 C98 -110.9(4) . . . . ?
C88 C93 C97 C99 123.6(4) . . . . ?
C89 C88 C93 C92 0.3(5) . . . . ?
C89 C88 C93 C97 177.3(3) . . . . ?
C89 C90 C91 C92 -0.4(6) . . . . ?
C90 C89 C94 C95 39.7(6) . . . . ?
C90 C89 C94 C96 -86.6(5) . . . . ?
C90 C91 C92 C93 0.7(6) . . . . ?
C91 C92 C93 C88 -0.6(5) . . . . ?
C91 C92 C93 C97 -177.7(4) . . . . ?
C92 C93 C97 C98 65.9(5) . . . . ?
C92 C93 C97 C99 -59.6(5) . . . . ?
C93 C88 C89 C90 -0.1(5) . . . . ?
C93 C88 C89 C94 -177.7(3) . . . . ?
C94 C89 C90 C91 177.7(3) . . . . ?

_olex2_date_sample_data_collection 2022-06-21
_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 1.246
_oxdiff_exptl_absorpt_empirical_full_min 0.731
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
####################################################################### 
# 
# 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_exp_1231_etsif4-
_database_code_depnum_ccdc_archive 'CCDC 2240920'
loop_
_audit_author_name
_audit_author_address
'Jan Gnidovec'
;Jozef Stefan Institute
Slovenia
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2022-12-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_version_number            2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H37 N2, C2 H5 F4 Si'
_chemical_formula_sum            'C29 H42 F4 N2 Si'
_chemical_formula_weight         522.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C58 H84 N4 Si2 F8'
_chemical_oxdiff_usercomment     'EtSiF4- IPrNHC+'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.52330(10)
_cell_length_b                   39.6998(4)
_cell_length_c                   17.53220(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.1310(10)
_cell_angle_gamma                90
_cell_volume                     12196.62(16)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    46566
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.3380
_cell_measurement_theta_min      2.7410
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.694
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4480
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 11 0.1099
1 24 4 0.1949
2 0 -11 0.0704
0 -20 -7 0.1069
10 10 1 0.1476
0 -26 1 0.0889
-9 11 5 0.1810
-10 -1 5 0.1564
0 26 0 0.2149
-1 0 11 0.1009
4 20 6 0.1746
-4 11 -10 0.1442
-5 1 -10 0.1171
-10 12 -3 0.1595
7 21 1 0.1739
-11 0 -3 0.1054
2 2 11 0.0954
0 -17 8 0.0929
8 16 5 0.1453
2 -24 4 0.1064

_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.182
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
-1.7947 0.9666 11.2351 0.2325 0.9709 -0.0582
0.7746 23.9717 4.0999 0.0999 0.4215 0.9013
1.8375 -0.2613 -11.2359 -0.2320 -0.9689 0.0858
-0.0184 -19.9428 -7.2063 -0.1615 -0.6777 -0.7174
10.4252 9.9683 1.1380 -0.8375 0.2011 0.5081
-0.1948 -25.6541 1.0539 -0.1274 0.0293 -0.9914
-9.0862 11.3886 4.6652 0.8840 0.3672 0.2894
-10.1225 -1.3851 5.1815 0.9019 0.3740 -0.2162
0.0504 25.7679 0.0031 0.1473 0.0623 0.9871
-0.6319 0.4847 11.3632 0.1297 0.9896 -0.0626
4.4974 20.0170 5.5675 -0.2366 0.5681 0.7882
-3.9810 10.7056 -9.5451 0.3474 -0.8383 0.4201
-5.0623 1.4306 -10.1590 0.3827 -0.9222 0.0551
-9.5641 12.0462 -3.0767 0.8801 -0.3115 0.3583
6.5223 21.0652 0.6223 -0.4373 0.1535 0.8861
-11.0081 -0.1246 -2.8361 0.9352 -0.3303 -0.1278
1.8354 1.5047 11.2075 -0.0791 0.9968 0.0091
0.1090 -17.1659 8.4879 -0.0566 0.7016 -0.7103
7.5928 15.9007 4.7249 -0.5344 0.5077 0.6758
2.1337 -23.8602 3.7241 -0.3017 0.2843 -0.9100

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            97660
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.372
_diffrn_reflns_theta_min         2.755
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -14.00   1.00   10.96    --  -41.11 -57.00 -60.00   97
  2  ω    -56.00  31.00   1.00   10.96    --  -41.11  57.00 -30.00   87
  3  ω    -69.00  30.00   1.00   10.96    --  -41.11  57.00  90.00   99
  4  ω    -44.00 -14.00   1.00   10.96    --  -41.11 -51.00 173.90   30
  5  ω    -96.00 -13.00   1.00   10.96    --  -41.11 -57.00 150.00   83
  6  ω    -92.00 -66.00   1.00   10.96    --  -41.11 -51.00 173.90   26
  7  ω   -112.00 -17.00   1.00   10.96    --  -41.11 -41.00  37.65   95
  8  ω    -74.00  14.00   1.00   10.96    --  -41.11  77.00-150.00   88
  9  ω     12.00  37.00   1.00   10.96    --   41.11  78.00  67.52   25
 10  ω      8.00  38.00   1.00   10.96    --   41.11  80.00 -77.76   30
 11  ω     11.00  38.00   1.00   10.96    --   41.11  79.00 107.44   27
 12  ω     16.00  42.00   1.00   10.96    --   41.11  77.00 -39.38   26
 13  ω      8.00  39.00   1.00   10.96    --   41.11  79.00 172.31   31
 14  ω     11.00  39.00   1.00   10.96    --   41.11  76.00  25.01   28
 15  ω    129.00 177.00   1.00   43.83    --  103.58  60.00-164.36   48
 16  ω     75.00 101.00   1.00   43.83    --  103.58  60.00-164.36   26
 17  ω     76.00 102.00   1.00   43.83    --  103.58  52.00  89.91   26
 18  ω     76.00 146.00   1.00   43.83    --  103.58  58.00 -12.94   70
 19  ω     77.00 174.00   1.00   43.83    --  103.58  52.00  24.55   97
 20  ω     77.00 104.00   1.00   43.83    --  103.58  50.00  57.15   27
 21  ω     74.00 100.00   1.00   43.83    --  103.58  61.00 120.00   26
 22  ω    135.00 161.00   1.00   43.83    --  103.58  61.00  90.00   26
 23  ω     74.00 113.00   1.00   43.83    --  103.58  64.00 -84.69   39
 24  ω     70.00 103.00   1.00   43.83    --  103.58 -79.00-114.41   33
 25  ω     74.00 100.00   1.00   43.83    --  103.58  61.00-150.00   26
 26  ω     26.00 137.00   1.00   43.83    --  103.58 -80.00-170.94  111
 27  ω     74.00 176.00   1.00   43.83    --  103.58  61.00-120.00  102
 28  ω     74.00 156.00   1.00   43.83    --  103.58  61.00 150.00   82
 29  ω    138.00 164.00   1.00   43.83    --  103.58  63.00 -50.13   26
 30  ω     74.00 176.00   1.00   43.83    --  103.58  61.00  60.00  102
 31  ω     88.00 137.00   1.00   43.83    --  103.58 -80.00  13.35   49
 32  ω     74.00 169.00   1.00   43.83    --  103.58  61.00   0.00   95
 33  ω     26.00  66.00   1.00   43.83    --  103.58 -80.00  13.35   40
 34  ω     74.00 105.00   1.00   43.83    --  103.58  63.00 -50.13   31
 35  ω     75.00 100.00   1.00   43.83    --  103.58  61.00  30.00   25
 36  ω     80.00 128.00   1.00   43.83    --  103.58  45.00 150.00   48
 37  ω     75.00 176.00   1.00   43.83    --  103.58  61.00-180.00  101
 38  ω     32.00 117.00   1.00   43.83    --  103.58 -80.00  78.79   85
 39  ω    105.00 175.00   1.00   43.83    --  103.58  66.00 -73.48   70
 40  ω     33.00  65.00   1.00   43.83    --  103.58 -79.00-114.41   32
 41  ω     78.00 177.00   1.00   43.83    --  103.58  45.00 120.00   99
 42  ω     74.00 100.00   1.00   43.83    --  103.58  61.00  90.00   26
 43  ω     74.00 100.00   1.00   43.83    --  103.58  61.00 -90.00   26
 44  ω     74.00 100.00   1.00   43.83    --  103.58  61.00 -30.00   26
 45  ω     74.00 100.00   1.00   43.83    --  103.58  66.00 -73.48   26
 46  ω     28.00 115.00   1.00   43.83    --  103.58 -79.00 -34.38   87
 47  ω     74.00 100.00   1.00   43.83    --  103.58  61.00-138.02   26
 48  ω     75.00 101.00   1.00   43.83    --  103.58  59.00 172.70   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0866543000
_diffrn_orient_matrix_UB_12      0.0058846000
_diffrn_orient_matrix_UB_13      0.0063431000
_diffrn_orient_matrix_UB_21      0.0074631000
_diffrn_orient_matrix_UB_22      0.0023930000
_diffrn_orient_matrix_UB_23      0.0873990000
_diffrn_orient_matrix_UB_31      0.0128292000
_diffrn_orient_matrix_UB_32      0.0382841000
_diffrn_orient_matrix_UB_33      -0.0064282000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11069
_reflns_number_total             11993
_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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         11993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+5.0269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1073
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7818(7)
 0.2182(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C4B) = Uanis(C4A)
Uanis(C2A) = Uanis(C2B)
4. Others
 Sof(H3BC)=Sof(H3BD)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=1-FVAR(1)
 Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=FVAR(1)
 Sof(H1BC)=Sof(H1BD)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=1-FVAR(2)
 Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=FVAR(2)
 Sof(H32A)=Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(H44A)=Sof(C45B)=
 Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46B)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(3)
 Sof(H32)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(H44)=Sof(C45A)=Sof(H45A)=
 Sof(H45B)=Sof(H45C)=Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C62(H62), C65(H65), C74(H74), C77(H77), C01B(H01B), C32(H32A), C32(H32),
 C41(H41), C44(H44A), C44(H44)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1BC,H1BD), C1(H1AA,H1AB), C3(H3AA,H3AB), C3(H3BC,H3BD)
5.c Aromatic/amide H refined with riding coordinates:
 C52(H52), C54(H54), C55(H55), C58(H58), C59(H59), C60(H60), C70(H70),
 C71(H71), C72(H72), C22(H22), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30),
  C37(H37), C38(H38), C39(H39)
5.d Idealised Me refined as rotating group:
 C2A(H2AA,H2AB,H2AC), C2B(H2BA,H2BB,H2BC), C4A(H4AA,H4AB,H4AC), C4B(H4BA,H4BB,
 H4BC), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C),
 C79(H79A,H79B,H79C), C01L(H01A,H01C,H01D), C01N(H01E,H01F,H01G), C33(H33A,H33B,
 H33C), C34A(H34A,H34B,H34C), C34B(H34D,H34E,H34F), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C45A(H45A,H45B,H45C), C45B(H45D,H45E,H45F), C46A(H46A,
 H46B,H46C), C46B(H46D,H46E,H46F)
;
_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
Si1 Si -0.01721(3) 0.59116(2) 0.25003(3) 0.03647(11) Uani 1 1 d . . . . .
F1 F 0.05993(6) 0.61633(3) 0.26499(7) 0.0485(3) Uani 1 1 d . . . . .
C1 C -0.02045(15) 0.58170(8) 0.35397(14) 0.0682(7) Uani 1 1 d . . . . .
H1BC H -0.009760 0.557378 0.360476 0.082 Uiso 0.112(7) 1 calc R U P A 2
H1BD H 0.021914 0.594111 0.378679 0.082 Uiso 0.112(7) 1 calc R U P A 2
H1AA H 0.025470 0.568178 0.366118 0.082 Uiso 0.888(7) 1 calc R U P A 1
H1AB H -0.014858 0.603403 0.381214 0.082 Uiso 0.888(7) 1 calc R U P A 1
F2 F -0.09264(6) 0.56739(3) 0.22709(8) 0.0529(3) Uani 1 1 d . . . . .
C2A C -0.0870(2) 0.56395(13) 0.38828(18) 0.0863(13) Uani 0.888(7) 1 d . . P A 1
H2AA H -0.092489 0.541659 0.364867 0.129 Uiso 0.888(7) 1 calc R U P A 1
H2AB H -0.133498 0.577107 0.379234 0.129 Uiso 0.888(7) 1 calc R U P A 1
H2AC H -0.078887 0.561408 0.443303 0.129 Uiso 0.888(7) 1 calc R U P A 1
C2B C -0.0902(18) 0.5894(11) 0.3960(15) 0.0863(13) Uani 0.112(7) 1 d . . P A 2
H2BA H -0.134600 0.582081 0.366117 0.129 Uiso 0.112(7) 1 calc R U P A 2
H2BB H -0.093297 0.613680 0.405042 0.129 Uiso 0.112(7) 1 calc R U P A 2
H2BC H -0.089582 0.577461 0.444947 0.129 Uiso 0.112(7) 1 calc R U P A 2
F3 F 0.03444(7) 0.56933(3) 0.19174(7) 0.0515(3) Uani 1 1 d . . . . .
F4 F -0.06172(7) 0.62375(3) 0.21748(8) 0.0564(3) Uani 1 1 d . . . . .
Si2 Si 0.00772(3) 0.84123(2) 0.27230(3) 0.03663(11) Uani 1 1 d . . . . .
C3 C -0.09856(14) 0.83942(8) 0.27698(16) 0.0709(7) Uani 1 1 d . . . . .
H3AA H -0.116836 0.862859 0.283117 0.085 Uiso 0.877(7) 1 calc R U P B 1
H3AB H -0.116733 0.831616 0.226482 0.085 Uiso 0.877(7) 1 calc R U P B 1
H3BC H -0.119008 0.854277 0.236450 0.085 Uiso 0.123(7) 1 calc R U P B 2
H3BD H -0.114384 0.816140 0.264324 0.085 Uiso 0.123(7) 1 calc R U P B 2
C4A C -0.1383(2) 0.81882(16) 0.3351(2) 0.113(2) Uani 0.877(7) 1 d . . P B 1
H4AA H -0.193293 0.823004 0.332136 0.169 Uiso 0.877(7) 1 calc R U P B 1
H4AB H -0.119559 0.824912 0.385991 0.169 Uiso 0.877(7) 1 calc R U P B 1
H4AC H -0.128160 0.794900 0.325642 0.169 Uiso 0.877(7) 1 calc R U P B 1
C4B C -0.1290(14) 0.8471(12) 0.3360(18) 0.113(2) Uani 0.123(7) 1 d . . P B 2
H4BA H -0.170952 0.831472 0.346503 0.169 Uiso 0.123(7) 1 calc R U P B 2
H4BB H -0.149171 0.870086 0.331959 0.169 Uiso 0.123(7) 1 calc R U P B 2
H4BC H -0.091700 0.846090 0.377699 0.169 Uiso 0.123(7) 1 calc R U P B 2
F5 F 0.00187(7) 0.87196(3) 0.20518(6) 0.0500(3) Uani 1 1 d . . . . .
F6 F 0.02247(8) 0.81128(3) 0.33760(6) 0.0509(3) Uani 1 1 d . . . . .
F7 F 0.05528(8) 0.81891(3) 0.21134(7) 0.0549(3) Uani 1 1 d . . . . .
F8 F 0.05479(8) 0.86732(3) 0.32531(7) 0.0533(3) Uani 1 1 d . . . . .
N51 N 0.08608(7) 0.96101(3) 0.25321(7) 0.0280(3) Uani 1 1 d . . . . .
C52 C 0.02760(8) 0.94095(4) 0.26931(8) 0.0280(3) Uani 1 1 d . . . . .
H52 H 0.026274 0.917201 0.262845 0.034 Uiso 1 1 calc R U . . .
N53 N -0.02873(7) 0.95999(3) 0.29607(7) 0.0296(3) Uani 1 1 d . . . . .
C54 C -0.00574(10) 0.99313(4) 0.29680(10) 0.0356(3) Uani 1 1 d . . . . .
H54 H -0.035020 1.011939 0.313013 0.043 Uiso 1 1 calc R U . . .
C55 C 0.06654(10) 0.99378(4) 0.27000(9) 0.0352(3) Uani 1 1 d . . . . .
H55 H 0.097839 1.013124 0.263922 0.042 Uiso 1 1 calc R U . . .
C56 C 0.15778(9) 0.94873(4) 0.22207(9) 0.0312(3) Uani 1 1 d . . . . .
C57 C 0.21804(10) 0.94320(5) 0.27215(10) 0.0368(4) Uani 1 1 d . . . . .
C58 C 0.28417(11) 0.92901(5) 0.24150(11) 0.0462(4) Uani 1 1 d . . . . .
H58 H 0.326816 0.924843 0.273698 0.055 Uiso 1 1 calc R U . . .
C59 C 0.28831(11) 0.92098(6) 0.16516(12) 0.0497(5) Uani 1 1 d . . . . .
H59 H 0.333115 0.910688 0.145576 0.060 Uiso 1 1 calc R U . . .
C60 C 0.22809(11) 0.92774(6) 0.11706(11) 0.0483(5) Uani 1 1 d . . . . .
H60 H 0.232617 0.922635 0.064328 0.058 Uiso 1 1 calc R U . . .
C61 C 0.16056(10) 0.94192(5) 0.14405(10) 0.0390(4) Uani 1 1 d . . . . .
C62 C 0.21284(10) 0.95104(5) 0.35679(10) 0.0436(4) Uani 1 1 d . . . . .
H62 H 0.166779 0.965458 0.364894 0.052 Uiso 1 1 calc R U . . .
C63 C 0.20200(16) 0.91868(7) 0.40237(12) 0.0681(7) Uani 1 1 d . . . . .
H63A H 0.157335 0.906516 0.382952 0.102 Uiso 1 1 calc R U . . .
H63B H 0.194248 0.924231 0.456260 0.102 Uiso 1 1 calc R U . . .
H63C H 0.247460 0.904488 0.397181 0.102 Uiso 1 1 calc R U . . .
C64 C 0.28240(14) 0.97063(7) 0.38504(12) 0.0604(6) Uani 1 1 d . . . . .
H64A H 0.286952 0.991689 0.356251 0.091 Uiso 1 1 calc R U . . .
H64B H 0.328461 0.957031 0.377598 0.091 Uiso 1 1 calc R U . . .
H64C H 0.276406 0.975730 0.439383 0.091 Uiso 1 1 calc R U . . .
C65 C 0.09498(11) 0.94904(7) 0.08981(10) 0.0530(5) Uani 1 1 d . . . . .
H65 H 0.052680 0.959558 0.119683 0.064 Uiso 1 1 calc R U . . .
C66 C 0.06506(19) 0.91644(8) 0.05474(15) 0.0836(9) Uani 1 1 d . . . . .
H66A H 0.049292 0.901034 0.095438 0.125 Uiso 1 1 calc R U . . .
H66B H 0.105439 0.905890 0.024420 0.125 Uiso 1 1 calc R U . . .
H66C H 0.021224 0.921450 0.021837 0.125 Uiso 1 1 calc R U . . .
C67 C 0.11853(14) 0.97371(7) 0.02696(13) 0.0622(6) Uani 1 1 d . . . . .
H67A H 0.158680 0.963531 -0.004293 0.093 Uiso 1 1 calc R U . . .
H67B H 0.137734 0.994520 0.050154 0.093 Uiso 1 1 calc R U . . .
H67C H 0.074231 0.978874 -0.005204 0.093 Uiso 1 1 calc R U . . .
C68 C -0.10270(9) 0.94693(5) 0.31921(10) 0.0349(3) Uani 1 1 d . . . . .
C69 C -0.11217(11) 0.93780(6) 0.39508(11) 0.0488(5) Uani 1 1 d . . . . .
C70 C -0.18325(13) 0.92414(8) 0.41409(13) 0.0699(7) Uani 1 1 d . . . . .
H70 H -0.192191 0.916912 0.464947 0.084 Uiso 1 1 calc R U . . .
C71 C -0.24056(13) 0.92097(8) 0.36060(14) 0.0680(7) Uani 1 1 d . . . . .
H71 H -0.288508 0.911901 0.375240 0.082 Uiso 1 1 calc R U . . .
C72 C -0.22912(11) 0.93079(6) 0.28621(12) 0.0526(5) Uani 1 1 d . . . . .
H72 H -0.269245 0.928485 0.250059 0.063 Uiso 1 1 calc R U . . .
C73 C -0.15925(10) 0.94407(5) 0.26350(10) 0.0385(4) Uani 1 1 d . . . . .
C74 C -0.05050(12) 0.94201(7) 0.45552(11) 0.0570(6) Uani 1 1 d . . . . .
H74 H -0.004361 0.951661 0.430153 0.068 Uiso 1 1 calc R U . . .
C75 C -0.02798(18) 0.90852(8) 0.49058(15) 0.0768(8) Uani 1 1 d . . . . .
H75A H -0.011081 0.893131 0.450311 0.115 Uiso 1 1 calc R U . . .
H75B H -0.071985 0.898772 0.516980 0.115 Uiso 1 1 calc R U . . .
H75C H 0.013690 0.912025 0.527104 0.115 Uiso 1 1 calc R U . . .
C76 C -0.07594(17) 0.96669(8) 0.51701(15) 0.0727(7) Uani 1 1 d . . . . .
H76A H -0.121476 0.957889 0.542514 0.109 Uiso 1 1 calc R U . . .
H76B H -0.087836 0.988482 0.493576 0.109 Uiso 1 1 calc R U . . .
H76C H -0.034858 0.969564 0.554467 0.109 Uiso 1 1 calc R U . . .
C77 C -0.14705(11) 0.95428(5) 0.18061(10) 0.0437(4) Uani 1 1 d . . . . .
H77 H -0.095081 0.964496 0.176204 0.052 Uiso 1 1 calc R U . . .
C78 C -0.15017(18) 0.92355(6) 0.12901(13) 0.0691(7) Uani 1 1 d . . . . .
H78A H -0.200280 0.912783 0.133515 0.104 Uiso 1 1 calc R U . . .
H78B H -0.110334 0.907564 0.144221 0.104 Uiso 1 1 calc R U . . .
H78C H -0.141909 0.930493 0.076029 0.104 Uiso 1 1 calc R U . . .
C79 C -0.20562(18) 0.98053(7) 0.15475(16) 0.0734(7) Uani 1 1 d . . . . .
H79A H -0.201661 1.000541 0.187238 0.110 Uiso 1 1 calc R U . . .
H79B H -0.257077 0.971038 0.158807 0.110 Uiso 1 1 calc R U . . .
H79C H -0.195615 0.986807 0.101647 0.110 Uiso 1 1 calc R U . . .
C01B C 0.20214(11) 0.69772(6) 0.19667(11) 0.0474(5) Uani 1 1 d . . . . .
H01B H 0.176805 0.708188 0.241885 0.057 Uiso 1 1 calc R U . . .
C01L C 0.26604(14) 0.72156(7) 0.17058(15) 0.0644(6) Uani 1 1 d . . . . .
H01A H 0.291001 0.712170 0.125357 0.097 Uiso 1 1 calc R U . . .
H01C H 0.303623 0.724093 0.211664 0.097 Uiso 1 1 calc R U . . .
H01D H 0.244263 0.743621 0.158080 0.097 Uiso 1 1 calc R U . . .
C01N C 0.23411(16) 0.66394(7) 0.22142(18) 0.0720(7) Uani 1 1 d . . . . .
H01E H 0.192304 0.649321 0.238125 0.108 Uiso 1 1 calc R U . . .
H01F H 0.270037 0.667272 0.263672 0.108 Uiso 1 1 calc R U . . .
H01G H 0.260659 0.653402 0.178458 0.108 Uiso 1 1 calc R U . . .
N21 N 0.04045(8) 0.71082(3) 0.22085(8) 0.0313(3) Uani 1 1 d . . . . .
C22 C 0.02038(8) 0.68890(4) 0.27431(9) 0.0292(3) Uani 1 1 d . . . . .
H22 H 0.021637 0.665063 0.269756 0.035 Uiso 1 1 calc R U . . .
N23 N -0.00180(7) 0.70616(3) 0.33539(7) 0.0286(3) Uani 1 1 d . . . . .
C24 C 0.00547(10) 0.73993(4) 0.32069(10) 0.0363(3) Uani 1 1 d . . . . .
H24 H -0.005975 0.757852 0.354689 0.044 Uiso 1 1 calc R U . . .
C25 C 0.03187(10) 0.74286(4) 0.24909(10) 0.0384(4) Uani 1 1 d . . . . .
H25 H 0.042575 0.763271 0.222918 0.046 Uiso 1 1 calc R U . . .
C26 C 0.06501(10) 0.70094(4) 0.14497(9) 0.0363(4) Uani 1 1 d . . . . .
C27 C 0.00945(11) 0.69814(5) 0.08832(10) 0.0437(4) Uani 1 1 d . . . . .
C28 C 0.03386(13) 0.68659(7) 0.01707(12) 0.0588(6) Uani 1 1 d . . . . .
H28 H -0.001797 0.684525 -0.023559 0.071 Uiso 1 1 calc R U . . .
C29 C 0.10935(14) 0.67816(7) 0.00530(12) 0.0665(7) Uani 1 1 d . . . . .
H29 H 0.124857 0.669860 -0.043074 0.080 Uiso 1 1 calc R U . . .
C30 C 0.16238(13) 0.68161(7) 0.06266(13) 0.0619(6) Uani 1 1 d . . . . .
H30 H 0.214022 0.675719 0.053076 0.074 Uiso 1 1 calc R U . . .
C31 C 0.14214(11) 0.69357(5) 0.13457(11) 0.0435(4) Uani 1 1 d . . . . .
C32 C -0.07391(12) 0.70736(6) 0.10072(12) 0.0530(5) Uani 1 1 d . . . . .
H32A H -0.077733 0.709137 0.157481 0.064 Uiso 0.35(4) 1 calc R U P C 2
H32 H -0.081654 0.714515 0.154844 0.064 Uiso 0.65(4) 1 calc R U P C 1
C33 C -0.12716(13) 0.67813(7) 0.08200(16) 0.0697(7) Uani 1 1 d . . . . .
H33A H -0.121992 0.672184 0.028011 0.105 Uiso 1 1 calc R U . . .
H33B H -0.179997 0.684769 0.092366 0.105 Uiso 1 1 calc R U . . .
H33C H -0.113736 0.658638 0.113605 0.105 Uiso 1 1 calc R U . . .
C34A C -0.0974(6) 0.7373(2) 0.0449(8) 0.069(2) Uani 0.65(4) 1 d . . P C 1
H34A H -0.091706 0.729875 -0.008112 0.104 Uiso 0.65(4) 1 calc R U P C 1
H34B H -0.064413 0.756743 0.054291 0.104 Uiso 0.65(4) 1 calc R U P C 1
H34C H -0.150702 0.743540 0.054184 0.104 Uiso 0.65(4) 1 calc R U P C 1
C34B C -0.0897(11) 0.7411(7) 0.076(2) 0.095(6) Uani 0.35(4) 1 d . . P C 2
H34D H -0.084859 0.742355 0.020022 0.142 Uiso 0.35(4) 1 calc R U P C 2
H34E H -0.053392 0.756705 0.099384 0.142 Uiso 0.35(4) 1 calc R U P C 2
H34F H -0.141787 0.747354 0.090365 0.142 Uiso 0.35(4) 1 calc R U P C 2
C35 C -0.02855(9) 0.69089(4) 0.40580(9) 0.0312(3) Uani 1 1 d . . . . .
C36 C 0.02343(10) 0.68700(5) 0.46503(10) 0.0382(4) Uani 1 1 d . . . . .
C37 C -0.00305(12) 0.67162(6) 0.53154(11) 0.0492(5) Uani 1 1 d . . . . .
H37 H 0.030762 0.668390 0.573333 0.059 Uiso 1 1 calc R U . . .
C38 C -0.07771(14) 0.66110(6) 0.53711(12) 0.0549(5) Uani 1 1 d . . . . .
H38 H -0.094891 0.650632 0.582676 0.066 Uiso 1 1 calc R U . . .
C39 C -0.12728(12) 0.66557(6) 0.47778(12) 0.0537(5) Uani 1 1 d . . . . .
H39 H -0.178546 0.658149 0.483007 0.064 Uiso 1 1 calc R U . . .
C40 C -0.10471(10) 0.68074(5) 0.40967(10) 0.0428(4) Uani 1 1 d . . . . .
C41 C 0.10642(11) 0.69763(6) 0.45814(11) 0.0497(5) Uani 1 1 d . . . . .
H41 H 0.110128 0.713081 0.413259 0.060 Uiso 1 1 calc R U . . .
C42 C 0.15674(14) 0.66752(8) 0.44181(19) 0.0845(10) Uani 1 1 d . . . . .
H42A H 0.156112 0.652223 0.485681 0.127 Uiso 1 1 calc R U . . .
H42B H 0.209096 0.675144 0.432568 0.127 Uiso 1 1 calc R U . . .
H42C H 0.137593 0.655681 0.396599 0.127 Uiso 1 1 calc R U . . .
C43 C 0.13368(13) 0.71721(7) 0.52778(15) 0.0680(7) Uani 1 1 d . . . . .
H43A H 0.100461 0.736749 0.535785 0.102 Uiso 1 1 calc R U . . .
H43B H 0.186180 0.724884 0.519555 0.102 Uiso 1 1 calc R U . . .
H43C H 0.131944 0.702609 0.572810 0.102 Uiso 1 1 calc R U . . .
C44 C -0.16066(12) 0.68587(7) 0.34492(13) 0.0579(6) Uani 1 1 d . . . . .
H44A H -0.129395 0.689812 0.298119 0.070 Uiso 0.35(4) 1 calc R U P C 2
H44 H -0.131264 0.692830 0.298708 0.070 Uiso 0.65(4) 1 calc R U P C 1
C45A C -0.2051(7) 0.6568(4) 0.3256(9) 0.107(5) Uani 0.65(4) 1 d . . P C 1
H45A H -0.238984 0.651148 0.368078 0.160 Uiso 0.65(4) 1 calc R U P C 1
H45B H -0.171004 0.637746 0.315371 0.160 Uiso 0.65(4) 1 calc R U P C 1
H45C H -0.235705 0.661555 0.279961 0.160 Uiso 0.65(4) 1 calc R U P C 1
C45B C -0.2098(10) 0.6524(4) 0.3291(12) 0.055(4) Uani 0.35(4) 1 d . . P C 2
H45D H -0.245364 0.648707 0.371304 0.083 Uiso 0.35(4) 1 calc R U P C 2
H45E H -0.175356 0.632990 0.324889 0.083 Uiso 0.35(4) 1 calc R U P C 2
H45F H -0.238460 0.654965 0.281411 0.083 Uiso 0.35(4) 1 calc R U P C 2
C46A C -0.2155(6) 0.7167(3) 0.3690(9) 0.074(3) Uani 0.65(4) 1 d . . P C 1
H46A H -0.184351 0.736176 0.383193 0.111 Uiso 0.65(4) 1 calc R U P C 1
H46B H -0.247065 0.709903 0.412435 0.111 Uiso 0.65(4) 1 calc R U P C 1
H46C H -0.248560 0.722633 0.325836 0.111 Uiso 0.65(4) 1 calc R U P C 1
C46B C -0.2074(16) 0.7130(6) 0.352(2) 0.105(10) Uani 0.35(4) 1 d . . P C 2
H46D H -0.232739 0.712316 0.401616 0.158 Uiso 0.35(4) 1 calc R U P C 2
H46E H -0.245917 0.712470 0.311262 0.158 Uiso 0.35(4) 1 calc R U P C 2
H46F H -0.177290 0.733691 0.347724 0.158 Uiso 0.35(4) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 F1 1.7009(11) . ?
Si1 C1 1.862(3) . ?
Si1 F2 1.6724(11) . ?
Si1 F3 1.6183(12) . ?
Si1 F4 1.6141(12) . ?
C1 H1BC 0.9900 . ?
C1 H1BD 0.9900 . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C1 C2A 1.491(4) . ?
C1 C2B 1.46(3) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
Si2 C3 1.866(3) . ?
Si2 F5 1.6980(11) . ?
Si2 F6 1.6704(11) . ?
Si2 F7 1.6207(13) . ?
Si2 F8 1.6166(11) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C4A 1.481(4) . ?
C3 C4B 1.21(3) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
N51 C52 1.329(2) . ?
N51 C55 1.377(2) . ?
N51 C56 1.455(2) . ?
C52 H52 0.9500 . ?
C52 N53 1.330(2) . ?
N53 C54 1.376(2) . ?
N53 C68 1.455(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.352(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.389(2) . ?
C56 C61 1.395(2) . ?
C57 C58 1.397(3) . ?
C57 C62 1.519(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.378(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.376(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.394(3) . ?
C61 C65 1.517(3) . ?
C62 H62 1.0000 . ?
C62 C63 1.525(3) . ?
C62 C64 1.527(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 1.0000 . ?
C65 C66 1.525(4) . ?
C65 C67 1.532(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.389(3) . ?
C68 C73 1.394(3) . ?
C69 C70 1.399(3) . ?
C69 C74 1.521(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.378(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.376(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.392(3) . ?
C73 C77 1.524(3) . ?
C74 H74 1.0000 . ?
C74 C75 1.517(4) . ?
C74 C76 1.524(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77 1.0000 . ?
C77 C78 1.520(3) . ?
C77 C79 1.531(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C01B H01B 1.0000 . ?
C01B C01L 1.537(3) . ?
C01B C01N 1.516(3) . ?
C01B C31 1.521(3) . ?
C01L H01A 0.9800 . ?
C01L H01C 0.9800 . ?
C01L H01D 0.9800 . ?
C01N H01E 0.9800 . ?
C01N H01F 0.9800 . ?
C01N H01G 0.9800 . ?
N21 C22 1.327(2) . ?
N21 C25 1.373(2) . ?
N21 C26 1.453(2) . ?
C22 H22 0.9500 . ?
C22 N23 1.3300(19) . ?
N23 C24 1.371(2) . ?
N23 C35 1.454(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.344(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(3) . ?
C26 C31 1.395(3) . ?
C27 C28 1.399(3) . ?
C27 C32 1.522(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(3) . ?
C32 H32A 1.0000 . ?
C32 H32 1.0000 . ?
C32 C33 1.524(3) . ?
C32 C34A 1.592(11) . ?
C32 C34B 1.44(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 C36 1.388(2) . ?
C35 C40 1.396(2) . ?
C36 C37 1.396(3) . ?
C36 C41 1.519(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.365(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(3) . ?
C40 C44 1.512(3) . ?
C41 H41 1.0000 . ?
C41 C42 1.513(3) . ?
C41 C43 1.523(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 1.0000 . ?
C44 H44 1.0000 . ?
C44 C45A 1.433(15) . ?
C44 C45B 1.608(16) . ?
C44 C46A 1.612(13) . ?
C44 C46B 1.36(3) . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 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
F1 Si1 C1 89.63(9) . . ?
F2 Si1 F1 174.87(7) . . ?
F2 Si1 C1 95.49(10) . . ?
F3 Si1 F1 88.08(6) . . ?
F3 Si1 C1 121.90(11) . . ?
F3 Si1 F2 89.36(7) . . ?
F4 Si1 F1 88.11(6) . . ?
F4 Si1 C1 119.47(11) . . ?
F4 Si1 F2 89.21(6) . . ?
F4 Si1 F3 118.45(7) . . ?
Si1 C1 H1BC 107.7 . . ?
Si1 C1 H1BD 107.7 . . ?
Si1 C1 H1AA 107.1 . . ?
Si1 C1 H1AB 107.1 . . ?
H1BC C1 H1BD 107.1 . . ?
H1AA C1 H1AB 106.8 . . ?
C2A C1 Si1 121.1(2) . . ?
C2A C1 H1AA 107.1 . . ?
C2A C1 H1AB 107.1 . . ?
C2B C1 Si1 118.6(12) . . ?
C2B C1 H1BC 107.7 . . ?
C2B C1 H1BD 107.7 . . ?
C1 C2A H2AA 109.5 . . ?
C1 C2A H2AB 109.5 . . ?
C1 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1 C2B H2BA 109.5 . . ?
C1 C2B H2BB 109.5 . . ?
C1 C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
F5 Si2 C3 89.97(10) . . ?
F6 Si2 C3 95.47(10) . . ?
F6 Si2 F5 174.56(7) . . ?
F7 Si2 C3 121.52(12) . . ?
F7 Si2 F5 88.06(6) . . ?
F7 Si2 F6 89.07(6) . . ?
F8 Si2 C3 120.49(12) . . ?
F8 Si2 F5 88.17(6) . . ?
F8 Si2 F6 89.08(6) . . ?
F8 Si2 F7 117.84(8) . . ?
Si2 C3 H3AA 107.0 . . ?
Si2 C3 H3AB 107.0 . . ?
Si2 C3 H3BC 107.8 . . ?
Si2 C3 H3BD 107.8 . . ?
H3AA C3 H3AB 106.7 . . ?
H3BC C3 H3BD 107.1 . . ?
C4A C3 Si2 121.5(2) . . ?
C4A C3 H3AA 107.0 . . ?
C4A C3 H3AB 107.0 . . ?
C4B C3 Si2 118.2(15) . . ?
C4B C3 H3BC 107.8 . . ?
C4B C3 H3BD 107.8 . . ?
C3 C4A H4AA 109.5 . . ?
C3 C4A H4AB 109.5 . . ?
C3 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3 C4B H4BA 109.5 . . ?
C3 C4B H4BB 109.5 . . ?
C3 C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C52 N51 C55 109.18(13) . . ?
C52 N51 C56 123.09(13) . . ?
C55 N51 C56 127.73(13) . . ?
N51 C52 H52 126.0 . . ?
N51 C52 N53 107.94(14) . . ?
N53 C52 H52 126.0 . . ?
C52 N53 C54 109.21(13) . . ?
C52 N53 C68 123.96(14) . . ?
C54 N53 C68 126.82(14) . . ?
N53 C54 H54 126.6 . . ?
C55 C54 N53 106.83(14) . . ?
C55 C54 H54 126.6 . . ?
N51 C55 H55 126.6 . . ?
C54 C55 N51 106.85(14) . . ?
C54 C55 H55 126.6 . . ?
C57 C56 N51 118.13(14) . . ?
C57 C56 C61 124.11(16) . . ?
C61 C56 N51 117.70(15) . . ?
C56 C57 C58 116.78(16) . . ?
C56 C57 C62 122.54(16) . . ?
C58 C57 C62 120.66(17) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.82(18) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.55(18) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 119.3 . . ?
C59 C60 C61 121.42(18) . . ?
C61 C60 H60 119.3 . . ?
C56 C61 C65 123.40(16) . . ?
C60 C61 C56 116.27(17) . . ?
C60 C61 C65 120.33(16) . . ?
C57 C62 H62 107.8 . . ?
C57 C62 C63 110.31(17) . . ?
C57 C62 C64 111.81(16) . . ?
C63 C62 H62 107.8 . . ?
C63 C62 C64 111.06(17) . . ?
C64 C62 H62 107.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 H65 108.1 . . ?
C61 C65 C66 110.7(2) . . ?
C61 C65 C67 111.43(17) . . ?
C66 C65 H65 108.1 . . ?
C66 C65 C67 110.22(18) . . ?
C67 C65 H65 108.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 N53 117.94(15) . . ?
C69 C68 C73 124.28(16) . . ?
C73 C68 N53 117.77(15) . . ?
C68 C69 C70 115.95(19) . . ?
C68 C69 C74 123.52(17) . . ?
C70 C69 C74 120.53(18) . . ?
C69 C70 H70 119.3 . . ?
C71 C70 C69 121.4(2) . . ?
C71 C70 H70 119.3 . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.76(19) . . ?
C72 C71 H71 119.6 . . ?
C71 C72 H72 119.7 . . ?
C71 C72 C73 120.56(19) . . ?
C73 C72 H72 119.7 . . ?
C68 C73 C77 123.03(16) . . ?
C72 C73 C68 117.04(17) . . ?
C72 C73 C77 119.92(17) . . ?
C69 C74 H74 107.8 . . ?
C69 C74 C76 110.8(2) . . ?
C75 C74 C69 111.7(2) . . ?
C75 C74 H74 107.8 . . ?
C75 C74 C76 110.7(2) . . ?
C76 C74 H74 107.8 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 H77 108.1 . . ?
C73 C77 C79 111.60(17) . . ?
C78 C77 C73 110.43(17) . . ?
C78 C77 H77 108.1 . . ?
C78 C77 C79 110.31(19) . . ?
C79 C77 H77 108.1 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C01L C01B H01B 107.8 . . ?
C01N C01B H01B 107.8 . . ?
C01N C01B C01L 111.2(2) . . ?
C01N C01B C31 111.31(19) . . ?
C31 C01B H01B 107.8 . . ?
C31 C01B C01L 110.90(18) . . ?
C01B C01L H01A 109.5 . . ?
C01B C01L H01C 109.5 . . ?
C01B C01L H01D 109.5 . . ?
H01A C01L H01C 109.5 . . ?
H01A C01L H01D 109.5 . . ?
H01C C01L H01D 109.5 . . ?
C01B C01N H01E 109.5 . . ?
C01B C01N H01F 109.5 . . ?
C01B C01N H01G 109.5 . . ?
H01E C01N H01F 109.5 . . ?
H01E C01N H01G 109.5 . . ?
H01F C01N H01G 109.5 . . ?
C22 N21 C25 108.87(13) . . ?
C22 N21 C26 123.29(14) . . ?
C25 N21 C26 127.82(14) . . ?
N21 C22 H22 126.0 . . ?
N21 C22 N23 108.01(14) . . ?
N23 C22 H22 126.0 . . ?
C22 N23 C24 108.96(13) . . ?
C22 N23 C35 124.35(13) . . ?
C24 N23 C35 126.69(13) . . ?
N23 C24 H24 126.5 . . ?
C25 C24 N23 107.02(15) . . ?
C25 C24 H24 126.5 . . ?
N21 C25 H25 126.4 . . ?
C24 C25 N21 107.13(15) . . ?
C24 C25 H25 126.4 . . ?
C27 C26 N21 117.78(15) . . ?
C27 C26 C31 124.43(16) . . ?
C31 C26 N21 117.74(16) . . ?
C26 C27 C28 116.62(19) . . ?
C26 C27 C32 123.24(17) . . ?
C28 C27 C32 120.13(19) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.85(19) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.5(2) . . ?
C31 C30 H30 119.2 . . ?
C26 C31 C01B 123.50(16) . . ?
C30 C31 C01B 120.50(18) . . ?
C30 C31 C26 116.00(18) . . ?
C27 C32 H32A 103.0 . . ?
C27 C32 H32 109.6 . . ?
C27 C32 C33 111.9(2) . . ?
C27 C32 C34A 109.8(4) . . ?
C33 C32 H32A 103.0 . . ?
C33 C32 H32 109.6 . . ?
C33 C32 C34A 106.1(5) . . ?
C34A C32 H32 109.6 . . ?
C34B C32 C27 111.4(8) . . ?
C34B C32 H32A 103.0 . . ?
C34B C32 C33 121.8(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34A H34A 109.5 . . ?
C32 C34A H34B 109.5 . . ?
C32 C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C32 C34B H34D 109.5 . . ?
C32 C34B H34E 109.5 . . ?
C32 C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C36 C35 N23 117.98(15) . . ?
C36 C35 C40 123.87(16) . . ?
C40 C35 N23 118.15(15) . . ?
C35 C36 C37 117.02(17) . . ?
C35 C36 C41 122.43(16) . . ?
C37 C36 C41 120.51(17) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.63(18) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.62(18) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.80(19) . . ?
C40 C39 H39 119.1 . . ?
C35 C40 C44 122.89(17) . . ?
C39 C40 C35 116.04(18) . . ?
C39 C40 C44 121.07(18) . . ?
C36 C41 H41 107.3 . . ?
C36 C41 C43 112.12(16) . . ?
C42 C41 C36 110.7(2) . . ?
C42 C41 H41 107.3 . . ?
C42 C41 C43 111.91(19) . . ?
C43 C41 H41 107.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 106.3 . . ?
C40 C44 H44 108.1 . . ?
C40 C44 C45B 111.3(8) . . ?
C40 C44 C46A 107.0(4) . . ?
C45A C44 C40 114.8(6) . . ?
C45A C44 H44 108.1 . . ?
C45A C44 C46A 110.4(7) . . ?
C45B C44 H44A 106.3 . . ?
C46A C44 H44 108.1 . . ?
C46B C44 C40 115.5(12) . . ?
C46B C44 H44A 106.3 . . ?
C46B C44 C45B 110.4(12) . . ?
C44 C45A H45A 109.5 . . ?
C44 C45A H45B 109.5 . . ?
C44 C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C44 C45B H45D 109.5 . . ?
C44 C45B H45E 109.5 . . ?
C44 C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C44 C46A H46A 109.5 . . ?
C44 C46A H46B 109.5 . . ?
C44 C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C44 C46B H46D 109.5 . . ?
C44 C46B H46E 109.5 . . ?
C44 C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 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
F1 Si1 C1 C2A 169.1(3) . . . . ?
F1 Si1 C1 C2B 122.3(18) . . . . ?
F2 Si1 C1 C2A -10.7(3) . . . . ?
F2 Si1 C1 C2B -57.5(18) . . . . ?
F3 Si1 C1 C2A -103.4(3) . . . . ?
F3 Si1 C1 C2B -150.2(18) . . . . ?
F4 Si1 C1 C2A 81.5(3) . . . . ?
F4 Si1 C1 C2B 34.7(18) . . . . ?
F5 Si2 C3 C4A -172.7(4) . . . . ?
F5 Si2 C3 C4B -116(2) . . . . ?
F6 Si2 C3 C4A 7.4(4) . . . . ?
F6 Si2 C3 C4B 64(2) . . . . ?
F7 Si2 C3 C4A 99.6(4) . . . . ?
F7 Si2 C3 C4B 156(2) . . . . ?
F8 Si2 C3 C4A -84.8(4) . . . . ?
F8 Si2 C3 C4B -28(2) . . . . ?
N51 C52 N53 C54 0.25(17) . . . . ?
N51 C52 N53 C68 179.35(13) . . . . ?
N51 C56 C57 C58 175.28(16) . . . . ?
N51 C56 C57 C62 -3.0(3) . . . . ?
N51 C56 C61 C60 -175.18(16) . . . . ?
N51 C56 C61 C65 4.6(3) . . . . ?
C52 N51 C55 C54 -0.06(18) . . . . ?
C52 N51 C56 C57 -97.70(19) . . . . ?
C52 N51 C56 C61 79.7(2) . . . . ?
C52 N53 C54 C55 -0.29(18) . . . . ?
C52 N53 C68 C69 91.4(2) . . . . ?
C52 N53 C68 C73 -87.9(2) . . . . ?
N53 C54 C55 N51 0.21(18) . . . . ?
N53 C68 C69 C70 -177.6(2) . . . . ?
N53 C68 C69 C74 2.5(3) . . . . ?
N53 C68 C73 C72 178.53(17) . . . . ?
N53 C68 C73 C77 -0.6(3) . . . . ?
C54 N53 C68 C69 -89.6(2) . . . . ?
C54 N53 C68 C73 91.0(2) . . . . ?
C55 N51 C52 N53 -0.12(17) . . . . ?
C55 N51 C56 C57 83.0(2) . . . . ?
C55 N51 C56 C61 -99.7(2) . . . . ?
C56 N51 C52 N53 -179.56(13) . . . . ?
C56 N51 C55 C54 179.34(15) . . . . ?
C56 C57 C58 C59 -0.1(3) . . . . ?
C56 C57 C62 C63 103.3(2) . . . . ?
C56 C57 C62 C64 -132.6(2) . . . . ?
C56 C61 C65 C66 -116.8(2) . . . . ?
C56 C61 C65 C67 120.1(2) . . . . ?
C57 C56 C61 C60 2.0(3) . . . . ?
C57 C56 C61 C65 -178.21(19) . . . . ?
C57 C58 C59 C60 2.0(3) . . . . ?
C58 C57 C62 C63 -74.9(2) . . . . ?
C58 C57 C62 C64 49.2(3) . . . . ?
C58 C59 C60 C61 -1.9(3) . . . . ?
C59 C60 C61 C56 -0.1(3) . . . . ?
C59 C60 C61 C65 -179.9(2) . . . . ?
C60 C61 C65 C66 63.0(3) . . . . ?
C60 C61 C65 C67 -60.1(3) . . . . ?
C61 C56 C57 C58 -1.9(3) . . . . ?
C61 C56 C57 C62 179.84(17) . . . . ?
C62 C57 C58 C59 178.14(19) . . . . ?
C68 N53 C54 C55 -179.35(15) . . . . ?
C68 C69 C70 C71 -1.7(4) . . . . ?
C68 C69 C74 C75 -119.5(2) . . . . ?
C68 C69 C74 C76 116.6(2) . . . . ?
C68 C73 C77 C78 113.8(2) . . . . ?
C68 C73 C77 C79 -123.2(2) . . . . ?
C69 C68 C73 C72 -0.8(3) . . . . ?
C69 C68 C73 C77 -179.93(19) . . . . ?
C69 C70 C71 C72 0.9(5) . . . . ?
C70 C69 C74 C75 60.6(3) . . . . ?
C70 C69 C74 C76 -63.3(3) . . . . ?
C70 C71 C72 C73 0.1(4) . . . . ?
C71 C72 C73 C68 -0.2(3) . . . . ?
C71 C72 C73 C77 179.0(2) . . . . ?
C72 C73 C77 C78 -65.4(3) . . . . ?
C72 C73 C77 C79 57.7(3) . . . . ?
C73 C68 C69 C70 1.7(3) . . . . ?
C73 C68 C69 C74 -178.2(2) . . . . ?
C74 C69 C70 C71 178.2(3) . . . . ?
C01L C01B C31 C26 -122.6(2) . . . . ?
C01L C01B C31 C30 57.9(3) . . . . ?
C01N C01B C31 C26 113.1(2) . . . . ?
C01N C01B C31 C30 -66.4(3) . . . . ?
N21 C22 N23 C24 -0.92(18) . . . . ?
N21 C22 N23 C35 179.56(14) . . . . ?
N21 C26 C27 C28 -176.18(18) . . . . ?
N21 C26 C27 C32 4.6(3) . . . . ?
N21 C26 C31 C01B -4.5(3) . . . . ?
N21 C26 C31 C30 175.07(19) . . . . ?
C22 N21 C25 C24 -0.5(2) . . . . ?
C22 N21 C26 C27 90.7(2) . . . . ?
C22 N21 C26 C31 -86.7(2) . . . . ?
C22 N23 C24 C25 0.58(19) . . . . ?
C22 N23 C35 C36 96.91(19) . . . . ?
C22 N23 C35 C40 -82.5(2) . . . . ?
N23 C24 C25 N21 0.0(2) . . . . ?
N23 C35 C36 C37 -178.66(16) . . . . ?
N23 C35 C36 C41 -0.9(3) . . . . ?
N23 C35 C40 C39 178.68(17) . . . . ?
N23 C35 C40 C44 -1.8(3) . . . . ?
C24 N23 C35 C36 -82.5(2) . . . . ?
C24 N23 C35 C40 98.0(2) . . . . ?
C25 N21 C22 N23 0.90(18) . . . . ?
C25 N21 C26 C27 -87.4(2) . . . . ?
C25 N21 C26 C31 95.2(2) . . . . ?
C26 N21 C22 N23 -177.52(14) . . . . ?
C26 N21 C25 C24 177.79(16) . . . . ?
C26 C27 C28 C29 0.8(3) . . . . ?
C26 C27 C32 C33 -124.2(2) . . . . ?
C26 C27 C32 C34A 118.2(5) . . . . ?
C26 C27 C32 C34B 95.7(18) . . . . ?
C27 C26 C31 C01B 178.28(19) . . . . ?
C27 C26 C31 C30 -2.2(3) . . . . ?
C27 C28 C29 C30 -1.4(4) . . . . ?
C28 C27 C32 C33 56.7(3) . . . . ?
C28 C27 C32 C34A -60.9(6) . . . . ?
C28 C27 C32 C34B -83.5(18) . . . . ?
C28 C29 C30 C31 0.2(5) . . . . ?
C29 C30 C31 C01B -179.0(2) . . . . ?
C29 C30 C31 C26 1.5(4) . . . . ?
C31 C26 C27 C28 1.1(3) . . . . ?
C31 C26 C27 C32 -178.12(19) . . . . ?
C32 C27 C28 C29 -180.0(2) . . . . ?
C35 N23 C24 C25 -179.92(15) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C35 C36 C41 C42 -100.1(2) . . . . ?
C35 C36 C41 C43 134.2(2) . . . . ?
C35 C40 C44 C45A 132.2(7) . . . . ?
C35 C40 C44 C45B 134.1(7) . . . . ?
C35 C40 C44 C46A -104.9(5) . . . . ?
C35 C40 C44 C46B -99.0(15) . . . . ?
C36 C35 C40 C39 -0.7(3) . . . . ?
C36 C35 C40 C44 178.7(2) . . . . ?
C36 C37 C38 C39 -0.1(4) . . . . ?
C37 C36 C41 C42 77.7(3) . . . . ?
C37 C36 C41 C43 -48.1(3) . . . . ?
C37 C38 C39 C40 0.1(4) . . . . ?
C38 C39 C40 C35 0.3(3) . . . . ?
C38 C39 C40 C44 -179.2(2) . . . . ?
C39 C40 C44 C45A -48.3(7) . . . . ?
C39 C40 C44 C45B -46.5(7) . . . . ?
C39 C40 C44 C46A 74.6(6) . . . . ?
C39 C40 C44 C46B 80.4(15) . . . . ?
C40 C35 C36 C37 0.7(3) . . . . ?
C40 C35 C36 C41 178.56(18) . . . . ?
C41 C36 C37 C38 -178.1(2) . . . . ?

_olex2_date_sample_data_collection 2021-11-19
_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 1.110
_oxdiff_exptl_absorpt_empirical_full_min 0.835
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7818(7)
2 0.2182(7)

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
####################################################################### 
# 
# 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_exp_1034_et2sif3
_database_code_depnum_ccdc_archive 'CCDC 2240918'
loop_
_audit_author_name
_audit_author_address
'Jan Gnidovec'
;Jozef Stefan Institute
Slovenia
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2022-12-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_version_number            2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H37 N2, C4 H10 F3 Si, C2 H3 N'
_chemical_formula_sum            'C33 H50 F3 N3 Si'
_chemical_formula_weight         573.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H50 F3 N3 Si'
_chemical_oxdiff_usercomment     'IPrNHCH+ Et2SiF3-'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.54523(9)
_cell_length_b                   16.13628(15)
_cell_length_c                   19.75591(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.4592(8)
_cell_angle_gamma                90
_cell_volume                     3360.59(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48517
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.3230
_cell_measurement_theta_min      3.4930
_shelx_estimated_absorpt_T_max   0.738
_shelx_estimated_absorpt_T_min   0.533
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -3 -8 0.2130
-4 8 -5 0.3152
5 3 8 0.2695
1 -10 0 0.3180
1 10 3 0.4176
-5 1 8 0.1398
5 -1 -8 0.2021
5 1 -10 0.1926
1 6 -10 0.2788
-5 0 9 0.1515
-6 -3 7 0.1694
-6 -1 5 0.1493
5 3 -7 0.2504
2 7 -8 0.2932
-4 -7 4 0.2573
4 8 -4 0.3281
5 -6 4 0.3217
5 7 3 0.3266
1 10 -1 0.3883
-3 -10 -1 0.2843
4 -2 10 0.3233
0 -9 -7 0.2714
4 -7 -7 0.2392
2 -2 -12 0.2342
-1 -1 13 0.2520
4 -8 2 0.3202
2 4 11 0.2894

_exptl_crystal_size_max          0.758
_exptl_crystal_size_mid          0.484
_exptl_crystal_size_min          0.341
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
-4.5923 -3.4649 -8.2911 -0.8814 0.3118 -0.3548
-3.6638 7.7930 -4.9422 -0.0237 0.0093 -0.9997
4.6090 3.3854 8.3066 0.8787 -0.3109 0.3623
0.9583 -10.3713 -0.0276 -0.5302 0.1866 0.8271
0.7222 10.1525 2.8261 0.7570 -0.2670 -0.5964
-5.2905 0.7519 8.3339 0.3256 0.9207 -0.2150
5.3751 -1.0338 -8.0915 -0.3229 -0.9130 0.2494
4.5976 1.0608 -9.6280 -0.3332 -0.9428 -0.0095
0.6731 6.4006 -10.1003 -0.2319 -0.6577 -0.7167
-4.8656 -0.4360 9.2335 0.3325 0.9406 -0.0686
-5.6806 -2.6009 6.6772 0.0256 0.9983 -0.0516
-6.2709 -0.7173 5.3617 0.0248 0.9614 -0.2739
5.3791 3.2858 -7.0905 -0.0255 -0.9991 -0.0340
2.1128 7.3039 -8.3948 -0.0196 -0.7851 -0.6190
-4.4858 -7.3801 3.7134 -0.3659 0.8812 0.2992
3.9538 7.9418 -4.0743 0.3528 -0.8495 -0.3923
5.0690 -6.1685 3.8938 0.1076 -0.2610 0.9593
4.5789 7.1911 3.4468 0.7922 -0.6070 -0.0628
1.0648 10.3414 -0.5224 0.5792 -0.4432 -0.6842
-2.5869 -9.6495 -1.0941 -0.7021 0.5376 0.4670
3.9346 -1.5658 10.1235 0.6893 -0.0183 0.7243
-0.3137 -8.8235 -6.8735 -0.9119 0.0229 0.4097
3.8629 -6.5671 -7.0678 -0.6268 -0.5369 0.5646
2.0616 -2.1316 -12.0421 -0.7592 -0.6492 -0.0473
-0.7083 -0.6989 12.7562 0.7034 0.6009 0.3796
3.9758 -8.3152 2.0973 -0.1640 -0.1417 0.9762
2.1586 3.7274 11.1770 0.9693 0.0771 0.2334

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            114300
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.375
_diffrn_reflns_theta_min         3.537
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -13.00   1.00    1.27    --  -40.98 -57.00   0.00  100
  2  ω    -69.00  32.00   1.00    1.27    --  -40.98  57.00 -90.00  101
  3  ω   -113.00 -13.00   1.00    1.27    --  -40.98 -57.00 -90.00  100
  4  ω   -113.00 -13.00   1.00    1.27    --  -40.98 -57.00-150.00  100
  5  ω   -113.00 -13.00   1.00    1.27    --  -40.98 -57.00 120.00  100
  6  ω      8.00  42.00   1.00    1.27    --   40.98  79.00-104.73   34
  7  ω    -21.00  74.00   1.00    1.27    --   40.98 -77.00 120.00   95
  8  ω    -31.00  69.00   1.00    1.27    --   40.98 -57.00  30.00  100
  9  ω      9.00  42.00   1.00    1.27    --   40.98  76.00 -21.46   33
 10  ω      8.00  42.00   1.00    1.27    --   40.98  80.00 108.97   34
 11  ω    -21.00  74.00   1.00    1.27    --   40.98 -77.00 -30.00   95
 12  ω      9.00  42.00   1.00    1.27    --   40.98  76.00  35.97   33
 13  ω      9.00  42.00   1.00    1.27    --   40.98  76.00 163.46   33
 14  ω     72.00 177.00   1.00    5.09    --  103.58  71.00 119.76  105
 15  ω     26.00 137.00   1.00    5.09    --  103.58 -80.00 -24.40  111
 16  ω     72.00 177.00   1.00    5.09    --  103.58  71.00  80.89  105
 17  ω     73.00 177.00   1.00    5.09    --  103.58  67.00  43.46  104
 18  ω     74.00 176.00   1.00    5.09    --  103.58  66.00 -12.80  102
 19  ω     74.00 176.00   1.00    5.09    --  103.58  64.00  73.72  102
 20  ω     72.00 177.00   1.00    5.09    --  103.58  71.00 155.55  105
 21  ω     74.00 176.00   1.00    5.09    --  103.58  64.00  16.09  102
 22  ω     74.00 176.00   1.00    5.09    --  103.58  61.00  42.41  102
 23  ω     73.00 177.00   1.00    5.09    --  103.58  70.00  -1.28  104
 24  ω     26.00 137.00   1.00    5.09    --  103.58 -80.00  38.13  111
 25  ω     26.00 137.00   1.00    5.09    --  103.58 -80.00 101.84  111
 26  ω     73.00 177.00   1.00    5.09    --  103.58  68.00  57.71  104
 27  ω     76.00 177.00   1.00    5.09    --  103.58  56.00 -79.10  101
 28  ω     73.00 177.00   1.00    5.09    --  103.58  67.00-143.94  104
 29  ω     73.00 177.00   1.00    5.09    --  103.58  67.00-169.32  104
 30  ω     74.00 176.00   1.00    5.09    --  103.58  61.00-150.00  102
 31  ω     73.00 177.00   1.00    5.09    --  103.58  68.00-117.38  104
 32  ω     74.00 176.00   1.00    5.09    --  103.58  64.00 -22.67  102
 33  ω     74.00 176.00   1.00    5.09    --  103.58  61.00-180.00  102
 34  ω     74.00 176.00   1.00    5.09    --  103.58  66.00-101.94  102
 35  ω     74.00 176.00   1.00    5.09    --  103.58  61.00-120.00  102
 36  ω     26.00 137.00   1.00    5.09    --  103.58 -80.00 175.70  111
 37  ω     74.00 176.00   1.00    5.09    --  103.58  61.00 -60.00  102
 38  ω     74.00 176.00   1.00    5.09    --  103.58  61.00  30.00  102
 39  ω     74.00 176.00   1.00    5.09    --  103.58  61.00  90.00  102
 40  ω     26.00 137.00   1.00    5.09    --  103.58 -80.00 -96.84  111
 41  ω     74.00 176.00   1.00    5.09    --  103.58  61.00 -30.00  102
 42  ω     73.00 177.00   1.00    5.09    --  103.58  67.00 152.51  104
 43  ω     74.00 176.00   1.00    5.09    --  103.58  61.00 150.00  102
 44  ω     72.00 177.00   1.00    5.09    --  103.58  71.00 -79.96  105
 45  ω     73.00 177.00   1.00    5.09    --  103.58  70.00 -55.66  104
 46  ω     74.00 176.00   1.00    5.09    --  103.58  61.00 120.00  102
 47  ω     73.00 177.00   1.00    5.09    --  103.58  67.00 101.26  104
 48  ω    -74.00  35.00   1.00    1.27    --  -40.98  77.00-180.00  109
 49  ω   -113.00 -13.00   1.00    1.27    --  -40.98 -57.00  90.00  100
 50  ω   -114.00 -15.00   1.00    1.27    --  -40.98 -44.00  33.81   99
 51  ω   -113.00 -14.00   1.00    1.27    --  -40.98 -51.00-148.39   99
 52  ω   -113.00 -13.00   1.00    1.27    --  -40.98 -57.00-180.00  100
 53  ω   -113.00 -13.00   1.00    1.27    --  -40.98 -57.00-120.00  100
 54  ω   -113.00 -13.00   1.00    1.27    --  -40.98 -57.00  30.00  100
 55  ω     15.00 114.00   1.00    1.27    --   40.98  45.00-104.91   99
 56  ω      8.00  42.00   1.00    1.27    --   40.98  80.00  60.05   34
 57  ω     11.00 114.00   1.00    1.27    --   40.98  67.00 -14.68  103
 58  ω     15.00 114.00   1.00    1.27    --   40.98  45.00  58.45   99
 59  ω     76.00 174.00   1.00    5.09    --  103.58  53.00 152.10   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0414641000
_diffrn_orient_matrix_UB_12      0.0547898000
_diffrn_orient_matrix_UB_13      0.0604443000
_diffrn_orient_matrix_UB_21      -0.1166235000
_diffrn_orient_matrix_UB_22      -0.0288718000
_diffrn_orient_matrix_UB_23      0.0390517000
_diffrn_orient_matrix_UB_31      0.0777293000
_diffrn_orient_matrix_UB_32      -0.0726473000
_diffrn_orient_matrix_UB_33      0.0300979000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5722
_reflns_number_total             6630
_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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.051
_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)+(0.0841P)²+1.2827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1423
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4A) = Uanis(C4B)
3. Others
 Sof(H3BC)=Sof(H3BD)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=1-FVAR(1)
 Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=FVAR(1)
 Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39A)=Sof(H39A)=
 Sof(H39B)=Sof(H39C)=1-FVAR(2)
 Sof(H37)=Sof(C38B)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39B)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C34(H34), C37(H37A), C37(H37)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3BC,H3BD), C3(H3AA,H3AB)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C30(H30),
 C31(H31), C32(H32)
4.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4A(H4AA,H4AB,H4AC), C4B(H4BA,H4BB,H4BC), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38A(H38A,H38B,H38C), C38B(H38D,H38E,H38F),
 C39A(H39A,H39B,H39C), C39B(H39D,H39E,H39F), C43(H43A,H43B,H43C)
;
_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
Si1 Si 0.23206(4) 0.30525(3) 0.37524(2) 0.03031(13) Uani 1 1 d . . . . .
F1 F 0.10395(10) 0.35819(6) 0.33960(5) 0.0415(2) Uani 1 1 d . . . . .
C1 C 0.26048(17) 0.39284(10) 0.43609(9) 0.0380(4) Uani 1 1 d . . . . .
H1A H 0.260849 0.444654 0.409259 0.046 Uiso 1 1 calc R U . . .
H1B H 0.186083 0.395686 0.465575 0.046 Uiso 1 1 calc R U . . .
F2 F 0.29591(11) 0.31124(6) 0.30014(5) 0.0439(3) Uani 1 1 d . . . . .
C2 C 0.3784(2) 0.39390(12) 0.48208(10) 0.0469(4) Uani 1 1 d . . . . .
H2A H 0.454232 0.394124 0.454427 0.070 Uiso 1 1 calc R U . . .
H2B H 0.379138 0.344551 0.510997 0.070 Uiso 1 1 calc R U . . .
H2C H 0.377755 0.443720 0.510444 0.070 Uiso 1 1 calc R U . . .
F3 F 0.36643(10) 0.25129(6) 0.40103(5) 0.0405(2) Uani 1 1 d . . . . .
C3 C 0.12869(19) 0.21380(11) 0.39589(10) 0.0439(4) Uani 1 1 d . . . . .
H3BC H 0.095814 0.190410 0.352561 0.053 Uiso 0.32(2) 1 calc R U P A 2
H3BD H 0.183659 0.171027 0.417379 0.053 Uiso 0.32(2) 1 calc R U P A 2
H3AA H 0.125669 0.176864 0.355863 0.053 Uiso 0.68(2) 1 calc R U P A 1
H3AB H 0.171121 0.182675 0.433237 0.053 Uiso 0.68(2) 1 calc R U P A 1
C4A C -0.0083(10) 0.2307(5) 0.4163(6) 0.0667(19) Uani 0.68(2) 1 d . . P A 1
H4AA H -0.007966 0.266672 0.456252 0.100 Uiso 0.68(2) 1 calc R U P A 1
H4AB H -0.050087 0.178214 0.426758 0.100 Uiso 0.68(2) 1 calc R U P A 1
H4AC H -0.054251 0.258138 0.378791 0.100 Uiso 0.68(2) 1 calc R U P A 1
C4B C 0.0249(17) 0.2262(12) 0.4378(12) 0.0667(19) Uani 0.32(2) 1 d . . P A 2
H4BA H 0.055611 0.237385 0.484122 0.100 Uiso 0.32(2) 1 calc R U P A 2
H4BB H -0.028205 0.176330 0.437433 0.100 Uiso 0.32(2) 1 calc R U P A 2
H4BC H -0.025136 0.273430 0.421067 0.100 Uiso 0.32(2) 1 calc R U P A 2
N11 N 0.13496(11) 0.56309(8) 0.25867(6) 0.0258(3) Uani 1 1 d . . . . .
C12 C 0.12653(13) 0.48651(9) 0.23367(7) 0.0262(3) Uani 1 1 d . . . . .
H12 H 0.130747 0.436544 0.259057 0.031 Uiso 1 1 calc R U . . .
N13 N 0.11110(12) 0.49260(7) 0.16662(6) 0.0257(3) Uani 1 1 d . . . . .
C14 C 0.10918(14) 0.57586(9) 0.14881(7) 0.0288(3) Uani 1 1 d . . . . .
H14 H 0.099395 0.597704 0.104325 0.035 Uiso 1 1 calc R U . . .
C15 C 0.12379(14) 0.61980(9) 0.20639(7) 0.0283(3) Uani 1 1 d . . . . .
H15 H 0.125999 0.678458 0.210352 0.034 Uiso 1 1 calc R U . . .
C16 C 0.16014(14) 0.58318(9) 0.32933(7) 0.0264(3) Uani 1 1 d . . . . .
C17 C 0.05840(15) 0.58470(9) 0.37296(8) 0.0286(3) Uani 1 1 d . . . . .
C18 C 0.08718(16) 0.60142(10) 0.44111(8) 0.0325(3) Uani 1 1 d . . . . .
H18 H 0.021206 0.602046 0.472963 0.039 Uiso 1 1 calc R U . . .
C19 C 0.21074(17) 0.61706(10) 0.46258(8) 0.0341(3) Uani 1 1 d . . . . .
H19 H 0.228543 0.627990 0.509112 0.041 Uiso 1 1 calc R U . . .
C20 C 0.30855(15) 0.61702(10) 0.41750(8) 0.0330(3) Uani 1 1 d . . . . .
H20 H 0.392539 0.628522 0.433329 0.040 Uiso 1 1 calc R U . . .
C21 C 0.28568(15) 0.60030(10) 0.34884(8) 0.0298(3) Uani 1 1 d . . . . .
C22 C -0.07829(15) 0.57051(10) 0.34903(8) 0.0329(3) Uani 1 1 d . . . . .
H22 H -0.078713 0.560923 0.299020 0.039 Uiso 1 1 calc R U . . .
C23 C -0.13463(18) 0.49385(12) 0.38256(11) 0.0443(4) Uani 1 1 d . . . . .
H23A H -0.137909 0.502709 0.431555 0.066 Uiso 1 1 calc R U . . .
H23B H -0.081478 0.445508 0.373396 0.066 Uiso 1 1 calc R U . . .
H23C H -0.220566 0.484223 0.364185 0.066 Uiso 1 1 calc R U . . .
C24 C -0.15930(17) 0.64728(12) 0.36268(10) 0.0438(4) Uani 1 1 d . . . . .
H24A H -0.245974 0.637973 0.345254 0.066 Uiso 1 1 calc R U . . .
H24B H -0.122901 0.695409 0.339978 0.066 Uiso 1 1 calc R U . . .
H24C H -0.160845 0.657556 0.411546 0.066 Uiso 1 1 calc R U . . .
C25 C 0.39498(15) 0.60024(11) 0.30002(8) 0.0359(4) Uani 1 1 d . . . . .
H25 H 0.358170 0.592008 0.253358 0.043 Uiso 1 1 calc R U . . .
C26 C 0.48596(19) 0.52818(14) 0.31483(11) 0.0518(5) Uani 1 1 d . . . . .
H26A H 0.553140 0.528052 0.281457 0.078 Uiso 1 1 calc R U . . .
H26B H 0.439192 0.475752 0.312158 0.078 Uiso 1 1 calc R U . . .
H26C H 0.523779 0.534613 0.360353 0.078 Uiso 1 1 calc R U . . .
C27 C 0.4643(2) 0.68359(14) 0.30096(11) 0.0513(5) Uani 1 1 d . . . . .
H27A H 0.499594 0.694111 0.346526 0.077 Uiso 1 1 calc R U . . .
H27B H 0.404578 0.727841 0.288382 0.077 Uiso 1 1 calc R U . . .
H27C H 0.533158 0.682192 0.268584 0.077 Uiso 1 1 calc R U . . .
C28 C 0.10134(15) 0.42520(9) 0.11822(7) 0.0279(3) Uani 1 1 d . . . . .
C29 C 0.21249(16) 0.38479(10) 0.10002(8) 0.0328(3) Uani 1 1 d . . . . .
C30 C 0.20056(19) 0.32641(11) 0.04805(9) 0.0410(4) Uani 1 1 d . . . . .
H30 H 0.273869 0.298130 0.033285 0.049 Uiso 1 1 calc R U . . .
C31 C 0.08367(19) 0.30898(11) 0.01764(9) 0.0419(4) Uani 1 1 d . . . . .
H31 H 0.078198 0.269918 -0.018291 0.050 Uiso 1 1 calc R U . . .
C32 C -0.02460(18) 0.34773(11) 0.03899(9) 0.0396(4) Uani 1 1 d . . . . .
H32 H -0.104334 0.333559 0.018708 0.047 Uiso 1 1 calc R U . . .
C33 C -0.01875(15) 0.40761(10) 0.09009(8) 0.0323(3) Uani 1 1 d . . . . .
C34 C 0.34057(16) 0.40348(11) 0.13393(9) 0.0400(4) Uani 1 1 d . . . . .
H34 H 0.323821 0.425202 0.180254 0.048 Uiso 1 1 calc R U . . .
C35 C 0.4100(2) 0.47106(15) 0.09612(16) 0.0694(7) Uani 1 1 d . . . . .
H35A H 0.430861 0.451039 0.050907 0.104 Uiso 1 1 calc R U . . .
H35B H 0.488333 0.485543 0.121165 0.104 Uiso 1 1 calc R U . . .
H35C H 0.355688 0.520147 0.091917 0.104 Uiso 1 1 calc R U . . .
C36 C 0.4226(2) 0.32652(14) 0.14256(11) 0.0525(5) Uani 1 1 d . . . . .
H36A H 0.374352 0.283209 0.165279 0.079 Uiso 1 1 calc R U . . .
H36B H 0.498527 0.340142 0.169971 0.079 Uiso 1 1 calc R U . . .
H36C H 0.447799 0.306619 0.098012 0.079 Uiso 1 1 calc R U . . .
C37 C -0.13753(16) 0.44878(12) 0.11527(9) 0.0406(4) Uani 1 1 d . . . . .
H37A H -0.111318 0.503454 0.134929 0.049 Uiso 0.71(6) 1 calc R U P B 2
H37 H -0.111314 0.499831 0.140690 0.049 Uiso 0.29(6) 1 calc R U P B 1
C38A C -0.2283(10) 0.4755(8) 0.0561(6) 0.054(2) Uani 0.71(6) 1 d . . P B 1
H38A H -0.261554 0.426151 0.032873 0.081 Uiso 0.71(6) 1 calc R U P B 1
H38B H -0.181800 0.509669 0.024089 0.081 Uiso 0.71(6) 1 calc R U P B 1
H38C H -0.298811 0.507609 0.074079 0.081 Uiso 0.71(6) 1 calc R U P B 1
C38B C -0.232(4) 0.464(3) 0.068(3) 0.095(12) Uani 0.29(6) 1 d . . P B 2
H38D H -0.194177 0.473839 0.023524 0.142 Uiso 0.29(6) 1 calc R U P B 2
H38E H -0.279559 0.513714 0.080890 0.142 Uiso 0.29(6) 1 calc R U P B 2
H38F H -0.289424 0.416724 0.064684 0.142 Uiso 0.29(6) 1 calc R U P B 2
C39A C -0.2073(16) 0.3923(8) 0.1640(8) 0.077(3) Uani 0.71(6) 1 d . . P B 1
H39A H -0.149739 0.376449 0.201524 0.115 Uiso 0.71(6) 1 calc R U P B 1
H39B H -0.236410 0.342459 0.139912 0.115 Uiso 0.71(6) 1 calc R U P B 1
H39C H -0.280511 0.421798 0.181842 0.115 Uiso 0.71(6) 1 calc R U P B 1
C39B C -0.187(3) 0.3959(16) 0.1739(12) 0.062(6) Uani 0.29(6) 1 d . . P B 2
H39D H -0.266430 0.419895 0.189942 0.093 Uiso 0.29(6) 1 calc R U P B 2
H39E H -0.123950 0.395049 0.211110 0.093 Uiso 0.29(6) 1 calc R U P B 2
H39F H -0.202966 0.339241 0.158013 0.093 Uiso 0.29(6) 1 calc R U P B 2
N41 N -0.2325(3) 0.6342(2) 0.18823(14) 0.0970(9) Uani 1 1 d . . . . .
C42 C -0.1945(3) 0.7000(2) 0.17993(13) 0.0750(8) Uani 1 1 d . . . . .
C43 C -0.1453(3) 0.7835(2) 0.17025(15) 0.0858(9) Uani 1 1 d . . . . .
H43A H -0.200283 0.813355 0.137828 0.129 Uiso 1 1 calc R U . . .
H43B H -0.059271 0.780265 0.152770 0.129 Uiso 1 1 calc R U . . .
H43C H -0.143154 0.812920 0.213654 0.129 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
Si1 F1 1.7327(10) . ?
Si1 C1 1.8747(17) . ?
Si1 F2 1.6477(10) . ?
Si1 F3 1.7288(10) . ?
Si1 C3 1.8854(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.521(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 C4A 1.534(9) . ?
C3 C4B 1.403(19) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
N11 C12 1.3328(19) . ?
N11 C15 1.3827(19) . ?
N11 C16 1.4510(18) . ?
C12 H12 0.9500 . ?
C12 N13 1.3342(19) . ?
N13 C14 1.3889(19) . ?
N13 C28 1.4500(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.346(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(2) . ?
C16 C21 1.397(2) . ?
C17 C18 1.399(2) . ?
C17 C22 1.523(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(2) . ?
C21 C25 1.522(2) . ?
C22 H22 1.0000 . ?
C22 C23 1.530(2) . ?
C22 C24 1.533(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.531(3) . ?
C25 C27 1.531(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.396(2) . ?
C28 C33 1.399(2) . ?
C29 C30 1.397(2) . ?
C29 C34 1.522(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(2) . ?
C33 C37 1.513(2) . ?
C34 H34 1.0000 . ?
C34 C35 1.520(3) . ?
C34 C36 1.521(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 1.0000 . ?
C37 H37 1.0000 . ?
C37 C38A 1.553(11) . ?
C37 C38B 1.38(4) . ?
C37 C39A 1.528(9) . ?
C37 C39B 1.54(3) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
N41 C42 1.148(5) . ?
C42 C43 1.458(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
F1 Si1 C1 89.95(7) . . ?
F1 Si1 C3 91.42(7) . . ?
C1 Si1 C3 122.36(9) . . ?
F2 Si1 F1 86.41(6) . . ?
F2 Si1 C1 118.09(7) . . ?
F2 Si1 F3 86.80(6) . . ?
F2 Si1 C3 119.50(7) . . ?
F3 Si1 F1 173.11(5) . . ?
F3 Si1 C1 94.26(7) . . ?
F3 Si1 C3 90.92(7) . . ?
Si1 C1 H1A 107.2 . . ?
Si1 C1 H1B 107.2 . . ?
H1A C1 H1B 106.9 . . ?
C2 C1 Si1 120.42(13) . . ?
C2 C1 H1A 107.2 . . ?
C2 C1 H1B 107.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3BC 107.6 . . ?
Si1 C3 H3BD 107.6 . . ?
Si1 C3 H3AA 107.8 . . ?
Si1 C3 H3AB 107.8 . . ?
H3BC C3 H3BD 107.1 . . ?
H3AA C3 H3AB 107.1 . . ?
C4A C3 Si1 118.1(3) . . ?
C4A C3 H3AA 107.8 . . ?
C4A C3 H3AB 107.8 . . ?
C4B C3 Si1 118.7(8) . . ?
C4B C3 H3BC 107.6 . . ?
C4B C3 H3BD 107.6 . . ?
C3 C4A H4AA 109.5 . . ?
C3 C4A H4AB 109.5 . . ?
C3 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3 C4B H4BA 109.5 . . ?
C3 C4B H4BB 109.5 . . ?
C3 C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C12 N11 C15 109.47(12) . . ?
C12 N11 C16 124.92(12) . . ?
C15 N11 C16 125.50(12) . . ?
N11 C12 H12 126.1 . . ?
N11 C12 N13 107.76(12) . . ?
N13 C12 H12 126.1 . . ?
C12 N13 C14 108.86(12) . . ?
C12 N13 C28 127.18(12) . . ?
C14 N13 C28 123.93(12) . . ?
N13 C14 H14 126.4 . . ?
C15 C14 N13 107.15(13) . . ?
C15 C14 H14 126.4 . . ?
N11 C15 H15 126.6 . . ?
C14 C15 N11 106.76(13) . . ?
C14 C15 H15 126.6 . . ?
C17 C16 N11 118.31(13) . . ?
C17 C16 C21 124.40(13) . . ?
C21 C16 N11 117.30(13) . . ?
C16 C17 C18 116.56(14) . . ?
C16 C17 C22 122.88(13) . . ?
C18 C17 C22 120.55(14) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.67(14) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.05(14) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.87(15) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 116.41(14) . . ?
C16 C21 C25 123.56(13) . . ?
C20 C21 C25 120.03(14) . . ?
C17 C22 H22 108.1 . . ?
C17 C22 C23 111.22(14) . . ?
C17 C22 C24 110.57(14) . . ?
C23 C22 H22 108.1 . . ?
C23 C22 C24 110.67(14) . . ?
C24 C22 H22 108.1 . . ?
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 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.6 . . ?
C21 C25 C26 111.13(14) . . ?
C21 C25 C27 111.16(15) . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C27 C25 C26 111.61(16) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N13 118.30(13) . . ?
C29 C28 C33 124.07(14) . . ?
C33 C28 N13 117.55(14) . . ?
C28 C29 C30 116.35(15) . . ?
C28 C29 C34 122.36(14) . . ?
C30 C29 C34 121.29(15) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.19(17) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.67(16) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.88(16) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C37 121.92(14) . . ?
C32 C33 C28 116.75(15) . . ?
C32 C33 C37 121.29(15) . . ?
C29 C34 H34 107.3 . . ?
C35 C34 C29 111.04(16) . . ?
C35 C34 H34 107.3 . . ?
C35 C34 C36 111.17(17) . . ?
C36 C34 C29 112.55(15) . . ?
C36 C34 H34 107.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 107.0 . . ?
C33 C37 H37 107.8 . . ?
C33 C37 C38A 112.0(5) . . ?
C33 C37 C39A 111.2(5) . . ?
C33 C37 C39B 107.7(10) . . ?
C38A C37 H37 107.8 . . ?
C38B C37 C33 116.5(19) . . ?
C38B C37 H37A 107.0 . . ?
C38B C37 C39B 111(2) . . ?
C39A C37 H37 107.8 . . ?
C39A C37 C38A 110.0(8) . . ?
C39B C37 H37A 107.0 . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39A H39A 109.5 . . ?
C37 C39A H39B 109.5 . . ?
C37 C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
N41 C42 C43 179.2(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
F1 Si1 C1 C2 -172.30(16) . . . . ?
F1 Si1 C3 C4A -35.0(6) . . . . ?
F1 Si1 C3 C4B -58.8(11) . . . . ?
C1 Si1 C3 C4A 55.8(6) . . . . ?
C1 Si1 C3 C4B 32.0(11) . . . . ?
F2 Si1 C1 C2 -86.39(16) . . . . ?
F2 Si1 C3 C4A -121.7(6) . . . . ?
F2 Si1 C3 C4B -145.5(11) . . . . ?
F3 Si1 C1 C2 2.25(16) . . . . ?
F3 Si1 C3 C4A 151.5(6) . . . . ?
F3 Si1 C3 C4B 127.7(11) . . . . ?
C3 Si1 C1 C2 96.05(17) . . . . ?
N11 C12 N13 C14 -0.28(16) . . . . ?
N11 C12 N13 C28 178.02(13) . . . . ?
N11 C16 C17 C18 177.80(13) . . . . ?
N11 C16 C17 C22 -3.2(2) . . . . ?
N11 C16 C21 C20 -178.11(13) . . . . ?
N11 C16 C21 C25 1.0(2) . . . . ?
C12 N11 C15 C14 -0.41(17) . . . . ?
C12 N11 C16 C17 -84.35(18) . . . . ?
C12 N11 C16 C21 96.06(17) . . . . ?
C12 N13 C14 C15 0.02(17) . . . . ?
C12 N13 C28 C29 -77.90(19) . . . . ?
C12 N13 C28 C33 105.29(17) . . . . ?
N13 C14 C15 N11 0.23(17) . . . . ?
N13 C28 C29 C30 -173.37(14) . . . . ?
N13 C28 C29 C34 5.9(2) . . . . ?
N13 C28 C33 C32 174.23(14) . . . . ?
N13 C28 C33 C37 -8.0(2) . . . . ?
C14 N13 C28 C29 100.15(17) . . . . ?
C14 N13 C28 C33 -76.66(18) . . . . ?
C15 N11 C12 N13 0.42(16) . . . . ?
C15 N11 C16 C17 99.86(17) . . . . ?
C15 N11 C16 C21 -79.73(18) . . . . ?
C16 N11 C12 N13 -175.94(13) . . . . ?
C16 N11 C15 C14 175.93(13) . . . . ?
C16 C17 C18 C19 1.2(2) . . . . ?
C16 C17 C22 C23 118.24(17) . . . . ?
C16 C17 C22 C24 -118.38(17) . . . . ?
C16 C21 C25 C26 -111.76(18) . . . . ?
C16 C21 C25 C27 123.29(17) . . . . ?
C17 C16 C21 C20 2.3(2) . . . . ?
C17 C16 C21 C25 -178.53(15) . . . . ?
C17 C18 C19 C20 0.3(2) . . . . ?
C18 C17 C22 C23 -62.8(2) . . . . ?
C18 C17 C22 C24 60.62(19) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C19 C20 C21 C16 -0.6(2) . . . . ?
C19 C20 C21 C25 -179.76(15) . . . . ?
C20 C21 C25 C26 67.4(2) . . . . ?
C20 C21 C25 C27 -57.6(2) . . . . ?
C21 C16 C17 C18 -2.6(2) . . . . ?
C21 C16 C17 C22 176.40(15) . . . . ?
C22 C17 C18 C19 -177.83(15) . . . . ?
C28 N13 C14 C15 -178.34(13) . . . . ?
C28 C29 C30 C31 -1.3(3) . . . . ?
C28 C29 C34 C35 -91.3(2) . . . . ?
C28 C29 C34 C36 143.37(17) . . . . ?
C28 C33 C37 C38A 137.4(5) . . . . ?
C28 C33 C37 C38B 146(2) . . . . ?
C28 C33 C37 C39A -99.1(9) . . . . ?
C28 C33 C37 C39B -88.2(11) . . . . ?
C29 C28 C33 C32 -2.4(2) . . . . ?
C29 C28 C33 C37 175.39(15) . . . . ?
C29 C30 C31 C32 -1.4(3) . . . . ?
C30 C29 C34 C35 88.0(2) . . . . ?
C30 C29 C34 C36 -37.4(2) . . . . ?
C30 C31 C32 C33 2.3(3) . . . . ?
C31 C32 C33 C28 -0.5(2) . . . . ?
C31 C32 C33 C37 -178.25(16) . . . . ?
C32 C33 C37 C38A -45.0(5) . . . . ?
C32 C33 C37 C38B -36(2) . . . . ?
C32 C33 C37 C39A 78.6(9) . . . . ?
C32 C33 C37 C39B 89.5(11) . . . . ?
C33 C28 C29 C30 3.2(2) . . . . ?
C33 C28 C29 C34 -177.50(15) . . . . ?
C34 C29 C30 C31 179.45(16) . . . . ?

_olex2_date_sample_data_collection 2021-06-15
_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 1.516
_oxdiff_exptl_absorpt_empirical_full_min 0.726
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
####################################################################### 
# 
# 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_exp_1459_phsif4-
_database_code_depnum_ccdc_archive 'CCDC 2240919'
loop_
_audit_author_name
_audit_author_address
'Jan Gnidovec'
;Jozef Stefan Institute
Slovenia
;
_audit_update_record             
;
2023-03-09 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2023-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_SHELXL_version_number           2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H37 N2, C6 H5 F4 Si'
_chemical_formula_sum            'C33 H42 F4 N2 Si'
_chemical_formula_weight         570.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H42 N2 Si F4'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   9.8511(2)
_cell_length_b                   17.6141(3)
_cell_length_c                   20.1066(3)
_cell_angle_alpha                69.107(2)
_cell_angle_beta                 82.0820(10)
_cell_angle_gamma                88.7690(10)
_cell_volume                     3226.95(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    52439
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.3080
_cell_measurement_theta_min      2.6870
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.494
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -11 -7 0.2777
0 11 7 0.2989
6 5 3 0.3968
6 -5 -4 0.4386
-6 2 2 0.2988
1 6 -8 0.1742
5 6 10 0.3514
-3 -2 -12 0.1868
6 0 5 0.4290
5 -6 3 0.4418
1 8 12 0.2351
3 -3 -11 0.2936
0 -8 -12 0.2235
0 1 13 0.0764
1 -1 -12 0.1947
0 -4 10 0.1375
-4 3 -8 0.1833

_exptl_crystal_size_max          0.797
_exptl_crystal_size_mid          0.618
_exptl_crystal_size_min          0.283
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
-0.1761 -11.1268 -7.3179 -0.6966 -0.2060 -0.6872
-0.1298 11.0944 7.3230 0.7278 0.2153 0.6511
5.7707 5.0972 2.8595 -0.2992 -0.0900 0.9499
5.5583 -4.5982 -3.5119 -0.8998 -0.2676 0.3445
-6.1475 1.7186 1.6651 0.7786 0.2319 -0.5831
0.8727 5.5685 -7.9544 0.2604 -0.8783 0.4010
4.6229 5.5600 9.5786 -0.1431 0.4787 0.8663
-3.3964 -1.9127 -11.7305 0.2432 -0.8173 -0.5223
6.1845 0.1194 4.7573 -0.6630 0.2335 0.7113
4.7377 -6.4996 2.6272 -0.9310 0.3288 0.1582
0.6458 7.8017 12.0876 0.4335 0.7071 0.5587
2.8713 -3.1802 -10.7352 -0.5188 -0.8481 0.1075
-0.3756 -7.5684 -12.1911 -0.4479 -0.7308 -0.5151
0.4613 1.1265 12.5635 0.0254 0.9883 0.1504
1.3590 -1.2741 -11.8687 -0.2325 -0.9715 0.0464
-0.4844 -3.6325 9.8227 -0.1779 0.9544 -0.2398
-4.4775 3.0736 -7.8572 0.6816 -0.6466 -0.3425

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            111155
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.387
_diffrn_reflns_theta_min         2.686
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -13.00   1.00    1.53    --  -40.98 -57.00-120.00  100
  2  ω    -69.00  32.00   1.00    1.53    --  -40.98  57.00 -30.00  101
  3  ω    -69.00  32.00   1.00    1.53    --  -40.98  57.00-120.00  101
  4  ω   -113.00 -13.00   1.00    1.53    --  -40.98 -57.00 -60.00  100
  5  ω   -113.00 -13.00   1.00    1.53    --  -40.98 -57.00-180.00  100
  6  ω    -74.00  35.00   1.00    1.53    --  -40.98  77.00  90.00  109
  7  ω   -113.00 -13.00   1.00    1.53    --  -40.98 -57.00   0.00  100
  8  ω   -113.00 -13.00   1.00    1.53    --  -40.98 -57.00  90.00  100
  9  ω      8.00  42.00   1.00    1.53    --   40.98  77.00-141.91   34
 10  ω      8.00  42.00   1.00    1.53    --   40.98  80.00  54.44   34
 11  ω      8.00  42.00   1.00    1.53    --   40.98  77.00 -21.42   34
 12  ω      9.00  42.00   1.00    1.53    --   40.98  76.00 125.37   33
 13  ω      9.00  36.00   1.00    1.53    --   40.98  75.00 -73.64   27
 14  ω     26.00 137.00   1.00    6.14    --  103.58 -80.00 121.50  111
 15  ω     72.00 177.00   1.00    6.14    --  103.58  71.00 -92.35  105
 16  ω     73.00 177.00   1.00    6.14    --  103.58  67.00 -54.84  104
 17  ω     75.00 177.00   1.00    6.14    --  103.58  57.00  43.50  102
 18  ω     74.00 176.00   1.00    6.14    --  103.58  61.00 -11.65  102
 19  ω     72.00 177.00   1.00    6.14    --  103.58  71.00-177.08  105
 20  ω     26.00 137.00   1.00    6.14    --  103.58 -80.00 176.90  111
 21  ω     74.00 176.00   1.00    6.14    --  103.58  61.00  60.00  102
 22  ω     74.00 176.00   1.00    6.14    --  103.58  61.00-120.00  102
 23  ω     26.00 137.00   1.00    6.14    --  103.58 -80.00 -98.75  111
 24  ω     74.00 176.00   1.00    6.14    --  103.58  61.00 120.00  102
 25  ω     74.00 176.00   1.00    6.14    --  103.58  61.00 -30.00  102
 26  ω     74.00 176.00   1.00    6.14    --  103.58  62.00-140.36  102
 27  ω     74.00 176.00   1.00    6.14    --  103.58  61.00 -60.00  102
 28  ω     26.00 137.00   1.00    6.14    --  103.58 -80.00  67.57  111
 29  ω     75.00 177.00   1.00    6.14    --  103.58  59.00   6.46  102
 30  ω     74.00 176.00   1.00    6.14    --  103.58  61.00  98.45  102
 31  ω     26.00 137.00   1.00    6.14    --  103.58 -80.00 -12.07  111
 32  ω     74.00 176.00   1.00    6.14    --  103.58  63.00 136.79  102
 33  ω     74.00 176.00   1.00    6.14    --  103.58  61.00-150.00  102
 34  ω     75.00 177.00   1.00    6.14    --  103.58  58.00 170.95  102
 35  ω     74.00 176.00   1.00    6.14    --  103.58  61.00-180.00  102
 36  ω     74.00 176.00   1.00    6.14    --  103.58  61.00 150.00  102
 37  ω     74.00 176.00   1.00    6.14    --  103.58  61.00  30.00  102
 38  ω     74.00 176.00   1.00    6.14    --  103.58  61.00  90.00  102
 39  ω     76.00 176.00   1.00    6.14    --  103.58  54.00 -87.22  100
 40  ω   -113.00 -13.00   1.00    1.53    --  -40.98 -57.00  30.00  100
 41  ω   -113.00 -13.00   1.00    1.53    --  -40.98 -57.00-150.00  100
 42  ω    -74.00  35.00   1.00    1.53    --  -40.98  77.00-150.00  109
 43  ω    -74.00  35.00   1.00    1.53    --  -40.98  77.00-180.00  109
 44  ω   -115.00 -16.00   1.00    1.53    --  -40.98 -41.00  28.47   99
 45  ω   -114.00 -16.00   1.00    1.53    --  -40.98 -43.00 169.77   98
 46  ω   -113.00 -13.00   1.00    1.53    --  -40.98 -57.00 120.00  100
 47  ω    -31.00  69.00   1.00    1.53    --   40.98 -57.00-180.00  100
 48  ω      8.00  42.00   1.00    1.53    --   40.98  78.00 148.69   34
 49  ω     13.00 114.00   1.00    1.53    --   40.98  57.00   0.00  101
 50  ω    -21.00  74.00   1.00    1.53    --   40.98 -77.00  60.00   95
 51  ω      8.00  42.00   1.00    1.53    --   40.98  79.00 -28.42   34
 52  ω      9.00  42.00   1.00    1.53    --   40.98  76.00-162.86   33
 53  ω     74.00 176.00   1.00    6.14    --  103.58  61.00 -90.00  102
 54  ω     78.00 177.00   1.00    6.14    --  103.58  45.00  90.00   99
 55  ω     78.00 177.00   1.00    6.14    --  103.58  45.00 150.00   99
 56  ω     73.00 177.00   1.00    6.14    --  103.58  67.00-124.40  104
 57  ω     74.00 176.00   1.00    6.14    --  103.58  66.00-141.93  102
 58  ω     74.00 176.00   1.00    6.14    --  103.58  61.00   0.00  102
 59  ω     78.00 177.00   1.00    6.14    --  103.58  45.00 -90.00   99
 60  ω     31.00 129.00   1.00    6.14    --  103.58 -45.00 -90.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1086483000
_diffrn_orient_matrix_UB_12      0.0641566000
_diffrn_orient_matrix_UB_13      0.0002610000
_diffrn_orient_matrix_UB_21      -0.0252391000
_diffrn_orient_matrix_UB_22      -0.0355293000
_diffrn_orient_matrix_UB_23      0.0827768000
_diffrn_orient_matrix_UB_31      0.1118486000
_diffrn_orient_matrix_UB_32      0.0582548000
_diffrn_orient_matrix_UB_33      0.0026422000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10696
_reflns_number_total             12537
_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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.00048(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         12537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0743P)²+0.9153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1389
_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
Uanis(C4B) = Uanis(C4A)
Uanis(C14B) = Uanis(C14A)
Uanis(C15B) = Uanis(C15A)
Uanis(C13A) = Uanis(C13B)
Uanis(C79A) = Uanis(C79B)
3. Others
 Sof(Si1B)=Sof(F1B)=Sof(C1B)=Sof(F2B)=Sof(C2B)=Sof(H2B)=Sof(F3B)=Sof(C3B)=
 Sof(H3B)=Sof(F4B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=1-
 FVAR(1)
 Sof(Si1A)=Sof(F3A)=Sof(F4A)=Sof(F1A)=Sof(F2A)=Sof(C1A)=Sof(C6A)=Sof(H6A)=
 Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=FVAR(1)
 Sof(Si2B)=Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=Sof(C11B)=Sof(H16A)=Sof(C15B)=
 Sof(H15B)=Sof(C14B)=Sof(H14B)=Sof(C13B)=Sof(H13B)=Sof(H12A)=1-FVAR(2)
 Sof(H16)=Sof(H12)=Sof(Si2A)=Sof(F5A)=Sof(F8A)=Sof(F6A)=Sof(F7A)=Sof(C11A)=
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=FVAR(2)
 Sof(C40B)=Sof(H40B)=Sof(C41B)=Sof(H41B)=Sof(C42B)=Sof(H42B)=Sof(C43B)=
 Sof(C47B)=Sof(H47B)=Sof(C48B)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49B)=
 Sof(H49A)=Sof(H49B)=Sof(H49C)=1-FVAR(3)
 Sof(C47A)=Sof(H47A)=Sof(C42A)=Sof(H42A)=Sof(C49A)=Sof(H49D)=Sof(H49E)=
 Sof(H49F)=Sof(C41A)=Sof(H41A)=Sof(C43A)=Sof(C48A)=Sof(H48D)=Sof(H48E)=
 Sof(H48F)=Sof(C40A)=Sof(H40A)=FVAR(3)
 Sof(C69B)=Sof(C70B)=Sof(H70B)=Sof(C71B)=Sof(H71B)=Sof(C72B)=Sof(H72B)=
 Sof(C73B)=Sof(H74A)=Sof(C77B)=Sof(H77B)=Sof(C78B)=Sof(H78A)=Sof(H78B)=
 Sof(H78C)=Sof(C79B)=Sof(H79A)=Sof(H79B)=Sof(H79C)=1-FVAR(4)
 Sof(H74)=Sof(C78)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C71A)=Sof(H71A)=Sof(C73A)=
 Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C70A)=Sof(H70A)=Sof(C72A)=
 Sof(H72A)=Sof(C77)=Sof(H77)=Sof(C69A)=FVAR(4)
4.a Ternary CH refined with riding coordinates:
 C32(H32), C35(H35), C44(H44), C47B(H47B), C62(H62), C65(H65), C74(H74),
 C74(H74A), C77B(H77B), C47A(H47A), C77(H77)
4.b Aromatic/amide H refined with riding coordinates:
 C16(H16A), C16(H16), C15B(H15B), C14B(H14B), C13B(H13B), C12(H12A), C12(H12),
 C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B), C22(H22), C24(H24), C25(H25),
  C28(H28), C29(H29), C30(H30), C40B(H40B), C41B(H41B), C42B(H42B), C52(H52),
 C54(H54), C55(H55), C58(H58), C59(H59), C60(H60), C70B(H70B), C71B(H71B),
 C72B(H72B), C71A(H71A), C42A(H42A), C41A(H41A), C70A(H70A), C13A(H13A),
 C72A(H72A), C14A(H14A), C15A(H15A), C6A(H6A), C5A(H5A), C4A(H4A), C3A(H3A),
 C2A(H2A), C40A(H40A)
4.c Fitted hexagon refined as free rotating group:
 C11B(C16,C15B,C14B,C13B,C12), C1A(C6A,C5A,C4A,C3A,C2A)
4.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48B(H48A,H48B,H48C),
 C49B(H49A,H49B,H49C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C),
 C78B(H78A,H78B,H78C), C79B(H79A,H79B,H79C), C78(H78D,H78E,H78F), C49A(H49D,
 H49E,H49F), C79A(H79D,H79E,H79F), C48A(H48D,H48E,H48F)
;
_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
Si1A Si 0.57590(11) 0.41632(7) 0.72914(8) 0.0342(3) Uani 0.704(5) 1 d . . P A 1
Si2B Si 0.3072(5) 0.9137(3) 0.7183(3) 0.0855(15) Uani 0.438(5) 1 d . . P B 2
F5B F 0.4349(5) 0.8504(3) 0.7110(3) 0.0650(12) Uani 0.438(5) 1 d . . P B 2
F6B F 0.2462(3) 0.9713(2) 0.65164(18) 0.0646(11) Uani 0.438(5) 1 d . . P B 2
F7B F 0.2011(3) 0.8358(2) 0.7180(3) 0.0690(13) Uani 0.438(5) 1 d . . P B 2
F8B F 0.4218(3) 0.97901(19) 0.7138(3) 0.0578(9) Uani 0.438(5) 1 d . . P B 2
C11B C 0.2238(8) 0.9084(3) 0.80944(17) 0.041(3) Uani 0.438(5) 1 d G . P B 2
C16 C 0.2490(2) 0.96992(11) 0.83464(11) 0.0694(6) Uani 1 1 d G . . . .
H16A H 0.301102 1.017198 0.803929 0.083 Uiso 0.438(5) 1 calc R U P B 2
H16 H 0.307250 1.015329 0.805800 0.083 Uiso 0.562(5) 1 calc R U P B 1
C15B C 0.1979(16) 0.9623(5) 0.9048(3) 0.0894(14) Uani 0.438(5) 1 d G . P B 2
H15B H 0.215138 1.004390 0.921992 0.107 Uiso 0.438(5) 1 calc R U P B 2
C14B C 0.122(2) 0.8931(7) 0.9497(5) 0.100(3) Uani 0.438(5) 1 d G . P B 2
H14B H 0.086794 0.887941 0.997639 0.120 Uiso 0.438(5) 1 calc R U P B 2
C13B C 0.0965(16) 0.8316(5) 0.9245(3) 0.1112(15) Uani 0.438(5) 1 d G . P B 2
H13B H 0.044414 0.784300 0.955222 0.133 Uiso 0.438(5) 1 calc R U P B 2
C12 C 0.1476(3) 0.83918(11) 0.85438(13) 0.0847(7) Uani 1 1 d G . . . .
H12A H 0.130377 0.797107 0.837159 0.102 Uiso 0.438(5) 1 calc R U P B 2
H12 H 0.131704 0.794156 0.840676 0.102 Uiso 0.562(5) 1 calc R U P B 1
Si1B Si 0.5750(7) 0.4131(4) 0.7280(4) 0.100(2) Uani 0.296(5) 1 d . . P A 2
F1B F 0.4578(6) 0.3514(4) 0.7176(5) 0.0595(15) Uani 0.296(5) 1 d . . P A 2
C1B C 0.6007(18) 0.3879(11) 0.8189(10) 0.075(5) Uani 0.296(5) 1 d . . P A 2
F2B F 0.6706(4) 0.4726(3) 0.6662(3) 0.0620(17) Uani 0.296(5) 1 d . . P A 2
C2B C 0.653(2) 0.3173(10) 0.8639(9) 0.071(4) Uani 0.296(5) 1 d . . P A 2
H2B H 0.669034 0.275927 0.844067 0.085 Uiso 0.296(5) 1 calc R U P A 2
F3B F 0.6898(4) 0.3364(3) 0.7234(4) 0.0606(16) Uani 0.296(5) 1 d . . P A 2
C3B C 0.686(2) 0.2967(14) 0.9342(10) 0.100(5) Uani 0.296(5) 1 d . . P A 2
H3B H 0.726373 0.246690 0.957862 0.120 Uiso 0.296(5) 1 calc R U P A 2
F4B F 0.4597(5) 0.4753(3) 0.7301(5) 0.0597(15) Uani 0.296(5) 1 d . . P A 2
C4B C 0.655(2) 0.3537(15) 0.9671(8) 0.092(3) Uani 0.296(5) 1 d . . P A 2
H4B H 0.676241 0.343450 1.014199 0.111 Uiso 0.296(5) 1 calc R U P A 2
C5B C 0.6007(18) 0.4176(10) 0.9347(9) 0.083(4) Uani 0.296(5) 1 d . . P A 2
H5B H 0.574460 0.454320 0.958784 0.100 Uiso 0.296(5) 1 calc R U P A 2
C6B C 0.5768(17) 0.4372(8) 0.8640(9) 0.073(4) Uani 0.296(5) 1 d . . P A 2
H6B H 0.540221 0.489224 0.842425 0.088 Uiso 0.296(5) 1 calc R U P A 2
Si2A Si 0.30736(16) 0.91581(12) 0.71528(9) 0.0290(4) Uani 0.562(5) 1 d . . P B
1
F5A F 0.4140(3) 0.8440(2) 0.74504(19) 0.0526(7) Uani 0.562(5) 1 d . . P B 1
F3A F 0.66692(17) 0.37291(16) 0.68269(15) 0.0563(6) Uani 0.704(5) 1 d . . P A 1
F4A F 0.46347(19) 0.48159(12) 0.68790(17) 0.0585(6) Uani 0.704(5) 1 d . . P A 1
F8A F 0.4391(2) 0.97970(15) 0.6737(2) 0.0572(7) Uani 0.562(5) 1 d . . P B 1
F6A F 0.2051(2) 0.99855(14) 0.67798(13) 0.0508(7) Uani 0.562(5) 1 d . . P B 1
F1A F 0.4549(2) 0.34413(13) 0.75431(16) 0.0496(5) Uani 0.704(5) 1 d . . P A 1
F2A F 0.69232(15) 0.49676(10) 0.69701(12) 0.0503(6) Uani 0.704(5) 1 d . . P A 1
F7A F 0.2419(3) 0.87036(19) 0.67220(18) 0.0574(7) Uani 0.562(5) 1 d . . P B 1
N21 N 0.11075(12) 0.48119(7) 0.73924(6) 0.0357(3) Uani 1 1 d . . . . .
C22 C 0.17555(14) 0.42152(9) 0.72389(7) 0.0359(3) Uani 1 1 d . . . . .
H22 H 0.267689 0.407173 0.730145 0.043 Uiso 1 1 calc R U . . .
N23 N 0.08984(12) 0.38510(8) 0.69823(6) 0.0361(3) Uani 1 1 d . . . . .
C24 C -0.03402(15) 0.42296(10) 0.69690(8) 0.0405(3) Uani 1 1 d . . . . .
H24 H -0.113263 0.409333 0.680911 0.049 Uiso 1 1 calc R U . . .
C25 C -0.02142(15) 0.48289(10) 0.72252(8) 0.0404(3) Uani 1 1 d . . . . .
H25 H -0.090282 0.519573 0.728134 0.048 Uiso 1 1 calc R U . . .
C26 C 0.16941(15) 0.53366(9) 0.77031(8) 0.0380(3) Uani 1 1 d . . . . .
C27 C 0.22077(17) 0.61031(10) 0.72430(9) 0.0458(4) Uani 1 1 d . . . . .
C28 C 0.27748(19) 0.65891(11) 0.75565(11) 0.0544(4) Uani 1 1 d . . . . .
H28 H 0.314635 0.711392 0.726337 0.065 Uiso 1 1 calc R U . . .
C29 C 0.28010(19) 0.63138(12) 0.82899(11) 0.0567(5) Uani 1 1 d . . . . .
H29 H 0.318109 0.665557 0.849521 0.068 Uiso 1 1 calc R U . . .
C30 C 0.22846(19) 0.55513(12) 0.87285(10) 0.0527(4) Uani 1 1 d . . . . .
H30 H 0.231411 0.537568 0.923112 0.063 Uiso 1 1 calc R U . . .
C31 C 0.17196(16) 0.50345(10) 0.84446(8) 0.0428(3) Uani 1 1 d . . . . .
C32 C 0.2159(2) 0.64091(11) 0.64389(9) 0.0569(5) Uani 1 1 d . . . . .
H32 H 0.181370 0.595244 0.631636 0.068 Uiso 1 1 calc R U . . .
C33 C 0.1177(3) 0.71061(17) 0.62225(12) 0.0773(7) Uani 1 1 d . . . . .
H33A H 0.026330 0.692608 0.649226 0.116 Uiso 1 1 calc R U . . .
H33B H 0.112921 0.727576 0.570634 0.116 Uiso 1 1 calc R U . . .
H33C H 0.150687 0.756512 0.632966 0.116 Uiso 1 1 calc R U . . .
C34 C 0.3586(3) 0.66719(17) 0.60163(13) 0.0958(10) Uani 1 1 d . . . . .
H34A H 0.355312 0.678265 0.550540 0.144 Uiso 1 1 calc R U . . .
H34B H 0.422757 0.623667 0.619433 0.144 Uiso 1 1 calc R U . . .
H34C H 0.389482 0.716501 0.607785 0.144 Uiso 1 1 calc R U . . .
C35 C 0.11604(19) 0.41939(11) 0.89328(9) 0.0494(4) Uani 1 1 d . . . . .
H35 H 0.087122 0.391216 0.862030 0.059 Uiso 1 1 calc R U . . .
C36 C -0.0097(3) 0.42383(17) 0.94476(19) 0.1068(11) Uani 1 1 d . . . . .
H36A H -0.042638 0.368679 0.975430 0.160 Uiso 1 1 calc R U . . .
H36B H -0.081997 0.452324 0.917234 0.160 Uiso 1 1 calc R U . . .
H36C H 0.014474 0.453347 0.974785 0.160 Uiso 1 1 calc R U . . .
C37 C 0.2227(2) 0.36820(15) 0.93500(13) 0.0775(7) Uani 1 1 d . . . . .
H37A H 0.253722 0.394539 0.965941 0.116 Uiso 1 1 calc R U . . .
H37B H 0.300820 0.362532 0.901413 0.116 Uiso 1 1 calc R U . . .
H37C H 0.182586 0.314307 0.964714 0.116 Uiso 1 1 calc R U . . .
C38 C 0.12431(16) 0.31432(11) 0.67925(9) 0.0436(4) Uani 1 1 d . . . . .
C39 C 0.10032(18) 0.23806(11) 0.73304(10) 0.0503(4) Uani 1 1 d . . . . .
C40B C 0.1381(10) 0.1658(5) 0.7248(6) 0.0517(15) Uani 0.60(2) 1 d . . P C 2
H40B H 0.119943 0.114989 0.763068 0.062 Uiso 0.60(2) 1 calc R U P C 2
C41B C 0.2044(10) 0.1710(8) 0.6574(7) 0.063(2) Uani 0.60(2) 1 d . . P C 2
H41B H 0.234876 0.123426 0.648727 0.076 Uiso 0.60(2) 1 calc R U P C 2
C42B C 0.2251(10) 0.2457(8) 0.6039(6) 0.064(2) Uani 0.60(2) 1 d . . P C 2
H42B H 0.269484 0.249607 0.557675 0.077 Uiso 0.60(2) 1 calc R U P C 2
C43B C 0.1810(14) 0.3177(8) 0.6162(7) 0.0528(18) Uani 0.60(2) 1 d . . P C 2
C44 C 0.0348(2) 0.22732(12) 0.80866(10) 0.0566(4) Uani 1 1 d . . . . .
H44 H -0.007102 0.279952 0.807401 0.068 Uiso 1 1 calc R U . . .
C45 C 0.1432(3) 0.20908(16) 0.85896(13) 0.0802(7) Uani 1 1 d . . . . .
H45A H 0.184927 0.157176 0.861876 0.120 Uiso 1 1 calc R U . . .
H45B H 0.100449 0.205777 0.906935 0.120 Uiso 1 1 calc R U . . .
H45C H 0.214099 0.252555 0.840449 0.120 Uiso 1 1 calc R U . . .
C46 C -0.0795(3) 0.16194(17) 0.83581(14) 0.0860(7) Uani 1 1 d . . . . .
H46A H -0.143892 0.173374 0.800610 0.129 Uiso 1 1 calc R U . . .
H46B H -0.128102 0.161814 0.881784 0.129 Uiso 1 1 calc R U . . .
H46C H -0.039878 0.108647 0.842467 0.129 Uiso 1 1 calc R U . . .
C47B C 0.1980(17) 0.4000(9) 0.5513(9) 0.075(3) Uani 0.60(2) 1 d . . P C 2
H47B H 0.170279 0.444177 0.570312 0.089 Uiso 0.60(2) 1 calc R U P C 2
C48B C 0.3532(15) 0.4156(10) 0.5185(4) 0.113(4) Uani 0.60(2) 1 d . . P C 2
H48A H 0.409346 0.405418 0.557239 0.169 Uiso 0.60(2) 1 calc R U P C 2
H48B H 0.367778 0.472081 0.485501 0.169 Uiso 0.60(2) 1 calc R U P C 2
H48C H 0.379374 0.378939 0.492217 0.169 Uiso 0.60(2) 1 calc R U P C 2
C49B C 0.1092(11) 0.4050(7) 0.4940(5) 0.082(2) Uani 0.60(2) 1 d . . P C 2
H49A H 0.136796 0.363894 0.472785 0.122 Uiso 0.60(2) 1 calc R U P C 2
H49B H 0.120500 0.459193 0.456450 0.122 Uiso 0.60(2) 1 calc R U P C 2
H49C H 0.012834 0.395198 0.515732 0.122 Uiso 0.60(2) 1 calc R U P C 2
N51 N 0.76115(12) 0.98198(7) 0.74096(6) 0.0356(3) Uani 1 1 d . . . . .
C52 C 0.70373(15) 0.92290(9) 0.72704(7) 0.0369(3) Uani 1 1 d . . . . .
H52 H 0.608103 0.911583 0.732689 0.044 Uiso 1 1 calc R U . . .
N53 N 0.80282(12) 0.88222(8) 0.70383(6) 0.0367(3) Uani 1 1 d . . . . .
C54 C 0.92723(15) 0.91648(10) 0.70266(8) 0.0421(3) Uani 1 1 d . . . . .
H54 H 1.014928 0.899482 0.688185 0.050 Uiso 1 1 calc R U . . .
C55 C 0.90136(16) 0.97871(10) 0.72591(8) 0.0426(3) Uani 1 1 d . . . . .
H55 H 0.967562 1.013952 0.731014 0.051 Uiso 1 1 calc R U . . .
C56 C 0.68440(15) 1.03904(9) 0.76767(8) 0.0383(3) Uani 1 1 d . . . . .
C57 C 0.64040(17) 1.01480(10) 0.84128(8) 0.0438(4) Uani 1 1 d . . . . .
C58 C 0.56231(19) 1.07010(12) 0.86431(10) 0.0548(4) Uani 1 1 d . . . . .
H58 H 0.529639 1.056218 0.914013 0.066 Uiso 1 1 calc R U . . .
C59 C 0.53157(19) 1.14464(11) 0.81627(12) 0.0586(5) Uani 1 1 d . . . . .
H59 H 0.477311 1.180968 0.833249 0.070 Uiso 1 1 calc R U . . .
C60 C 0.57857(19) 1.16676(11) 0.74432(11) 0.0552(4) Uani 1 1 d . . . . .
H60 H 0.557313 1.218574 0.712198 0.066 Uiso 1 1 calc R U . . .
C61 C 0.65704(18) 1.11450(10) 0.71749(9) 0.0469(4) Uani 1 1 d . . . . .
C62 C 0.6724(2) 0.93271(12) 0.89470(9) 0.0537(4) Uani 1 1 d . . . . .
H62 H 0.738442 0.905318 0.868776 0.064 Uiso 1 1 calc R U . . .
C63 C 0.5438(3) 0.87814(15) 0.92664(14) 0.0812(7) Uani 1 1 d . . . . .
H63A H 0.477444 0.904214 0.952006 0.122 Uiso 1 1 calc R U . . .
H63B H 0.568118 0.825691 0.960433 0.122 Uiso 1 1 calc R U . . .
H63C H 0.503160 0.869484 0.887976 0.122 Uiso 1 1 calc R U . . .
C64 C 0.7391(3) 0.94254(17) 0.95572(12) 0.0824(7) Uani 1 1 d . . . . .
H64A H 0.825749 0.973784 0.935819 0.124 Uiso 1 1 calc R U . . .
H64B H 0.756949 0.888795 0.989833 0.124 Uiso 1 1 calc R U . . .
H64C H 0.677331 0.971326 0.980548 0.124 Uiso 1 1 calc R U . . .
C65 C 0.7104(2) 1.14046(11) 0.63806(10) 0.0598(5) Uani 1 1 d . . . . .
H65 H 0.760694 1.093929 0.629885 0.072 Uiso 1 1 calc R U . . .
C66 C 0.5939(3) 1.16003(18) 0.59253(13) 0.0978(10) Uani 1 1 d . . . . .
H66A H 0.529356 1.113330 0.608873 0.147 Uiso 1 1 calc R U . . .
H66B H 0.631228 1.171825 0.542004 0.147 Uiso 1 1 calc R U . . .
H66C H 0.546021 1.207512 0.597434 0.147 Uiso 1 1 calc R U . . .
C67 C 0.8108(3) 1.21223(19) 0.61449(13) 0.0847(7) Uani 1 1 d . . . . .
H67A H 0.763198 1.259364 0.620355 0.127 Uiso 1 1 calc R U . . .
H67B H 0.848621 1.225245 0.563868 0.127 Uiso 1 1 calc R U . . .
H67C H 0.885316 1.198508 0.644013 0.127 Uiso 1 1 calc R U . . .
C68 C 0.77755(16) 0.81279(11) 0.68428(9) 0.0431(4) Uani 1 1 d . . . . .
C69B C 0.754(2) 0.7284(15) 0.7469(15) 0.045(5) Uani 0.333(19) 1 d . . P D 2
C70B C 0.723(3) 0.6581(11) 0.7300(13) 0.048(3) Uani 0.333(19) 1 d . . P D 2
H70B H 0.720232 0.605259 0.765770 0.057 Uiso 0.333(19) 1 calc R U P D 2
C71B C 0.698(2) 0.6679(13) 0.6624(13) 0.062(4) Uani 0.333(19) 1 d . . P D 2
H71B H 0.670085 0.622542 0.651815 0.074 Uiso 0.333(19) 1 calc R U P D 2
C72B C 0.7117(18) 0.7421(11) 0.6111(9) 0.054(3) Uani 0.333(19) 1 d . . P D 2
H72B H 0.694706 0.748553 0.564028 0.065 Uiso 0.333(19) 1 calc R U P D 2
C73B C 0.753(2) 0.8139(13) 0.6259(9) 0.057(4) Uani 0.333(19) 1 d . . P D 2
C74 C 0.77769(19) 0.72281(11) 0.81594(9) 0.0510(4) Uani 1 1 d . . . . .
H74 H 0.811336 0.774396 0.819140 0.061 Uiso 0.667(19) 1 calc R U P D 1
H74A H 0.811428 0.776734 0.814174 0.061 Uiso 0.333(19) 1 calc R U P D 2
C75 C 0.6391(2) 0.70055(16) 0.86339(13) 0.0776(6) Uani 1 1 d . . . . .
H75A H 0.573499 0.742552 0.843966 0.116 Uiso 1 1 calc R U . . .
H75B H 0.649162 0.696663 0.912304 0.116 Uiso 1 1 calc R U . . .
H75C H 0.605557 0.648120 0.864390 0.116 Uiso 1 1 calc R U . . .
C76 C 0.8827(3) 0.65841(16) 0.84422(13) 0.0807(7) Uani 1 1 d . . . . .
H76A H 0.849130 0.605572 0.846175 0.121 Uiso 1 1 calc R U . . .
H76B H 0.896388 0.655031 0.892541 0.121 Uiso 1 1 calc R U . . .
H76C H 0.969908 0.673283 0.812086 0.121 Uiso 1 1 calc R U . . .
C77B C 0.759(2) 0.8943(12) 0.5605(9) 0.055(3) Uani 0.333(19) 1 d . . P D 2
H77B H 0.770037 0.938687 0.579603 0.067 Uiso 0.333(19) 1 calc R U P D 2
C78B C 0.888(3) 0.9020(19) 0.5037(14) 0.076(6) Uani 0.333(19) 1 d . . P D 2
H78A H 0.882103 0.860053 0.482598 0.114 Uiso 0.333(19) 1 calc R U P D 2
H78B H 0.970641 0.894938 0.526937 0.114 Uiso 0.333(19) 1 calc R U P D 2
H78C H 0.891357 0.955852 0.465774 0.114 Uiso 0.333(19) 1 calc R U P D 2
C79B C 0.631(2) 0.9131(12) 0.5239(10) 0.090(3) Uani 0.333(19) 1 d . . P D 2
H79A H 0.615123 0.871365 0.503816 0.135 Uiso 0.333(19) 1 calc R U P D 2
H79B H 0.642437 0.966433 0.485196 0.135 Uiso 0.333(19) 1 calc R U P D 2
H79C H 0.551679 0.913561 0.559188 0.135 Uiso 0.333(19) 1 calc R U P D 2
C78 C 0.9117(16) 0.9164(10) 0.4925(8) 0.084(3) Uani 0.667(19) 1 d . . P D 1
H78D H 0.995699 0.897016 0.513424 0.126 Uiso 0.667(19) 1 calc R U P D 1
H78E H 0.928023 0.971687 0.457224 0.126 Uiso 0.667(19) 1 calc R U P D 1
H78F H 0.884993 0.880336 0.468606 0.126 Uiso 0.667(19) 1 calc R U P D 1
C71A C 0.7221(13) 0.6900(7) 0.6428(6) 0.070(2) Uani 0.667(19) 1 d . . P D 1
H71A H 0.700510 0.645351 0.629758 0.084 Uiso 0.667(19) 1 calc R U P D 1
C47A C 0.206(3) 0.4241(13) 0.5503(12) 0.081(4) Uani 0.40(2) 1 d . . P C 1
H47A H 0.166658 0.459880 0.576634 0.097 Uiso 0.40(2) 1 calc R U P C 1
C42A C 0.226(2) 0.2750(11) 0.5824(9) 0.074(3) Uani 0.40(2) 1 d . . P C 1
H42A H 0.265112 0.283596 0.534321 0.089 Uiso 0.40(2) 1 calc R U P C 1
C49A C 0.128(3) 0.4372(13) 0.4869(11) 0.122(6) Uani 0.40(2) 1 d . . P C 1
H49D H 0.127509 0.495448 0.458551 0.184 Uiso 0.40(2) 1 calc R U P C 1
H49E H 0.033721 0.416143 0.504731 0.184 Uiso 0.40(2) 1 calc R U P C 1
H49F H 0.173062 0.408452 0.456527 0.184 Uiso 0.40(2) 1 calc R U P C 1
C73A C 0.7697(10) 0.8322(6) 0.6074(4) 0.0487(16) Uani 0.667(19) 1 d . . P D 1
C41A C 0.2115(16) 0.1967(11) 0.6310(9) 0.069(4) Uani 0.40(2) 1 d . . P C 1
H41A H 0.243685 0.153217 0.616093 0.083 Uiso 0.40(2) 1 calc R U P C 1
C79A C 0.6616(10) 0.9469(7) 0.5207(4) 0.090(3) Uani 0.667(19) 1 d . . P D 1
H79D H 0.677877 1.001037 0.483394 0.135 Uiso 0.667(19) 1 calc R U P D 1
H79E H 0.591612 0.949826 0.559351 0.135 Uiso 0.667(19) 1 calc R U P D 1
H79F H 0.629787 0.909151 0.499863 0.135 Uiso 0.667(19) 1 calc R U P D 1
C43A C 0.187(2) 0.3398(11) 0.5996(8) 0.050(3) Uani 0.40(2) 1 d . . P C 1
C48A C 0.350(3) 0.4507(13) 0.5218(11) 0.144(8) Uani 0.40(2) 1 d . . P C 1
H48D H 0.400680 0.445903 0.561605 0.215 Uiso 0.40(2) 1 calc R U P C 1
H48E H 0.353184 0.507508 0.489065 0.215 Uiso 0.40(2) 1 calc R U P C 1
H48F H 0.390959 0.416515 0.495674 0.215 Uiso 0.40(2) 1 calc R U P C 1
C11A C 0.2335(9) 0.9055(4) 0.8079(3) 0.061(4) Uani 0.562(5) 1 d . . P B 1
C70A C 0.7332(15) 0.6779(6) 0.7135(7) 0.0565(19) Uani 0.667(19) 1 d . . P D 1
H70A H 0.717548 0.624788 0.748641 0.068 Uiso 0.667(19) 1 calc R U P D 1
C13A C 0.0844(14) 0.8410(5) 0.9229(4) 0.1112(15) Uani 0.562(5) 1 d . . P B 1
H13A H 0.027608 0.796319 0.954673 0.133 Uiso 0.562(5) 1 calc R U P B 1
C72A C 0.7422(11) 0.7668(6) 0.5912(5) 0.069(2) Uani 0.667(19) 1 d . . P D 1
H72A H 0.736568 0.773748 0.542556 0.083 Uiso 0.667(19) 1 calc R U P D 1
C14A C 0.1051(18) 0.9065(6) 0.9432(4) 0.100(3) Uani 0.562(5) 1 d . . P B 1
H14A H 0.062363 0.906377 0.988555 0.120 Uiso 0.562(5) 1 calc R U P B 1
C77 C 0.7972(11) 0.9164(6) 0.5517(5) 0.0587(18) Uani 0.667(19) 1 d . . P D 1
H77 H 0.825412 0.953399 0.575553 0.070 Uiso 0.667(19) 1 calc R U P D 1
C15A C 0.1833(13) 0.9690(5) 0.9003(3) 0.0894(14) Uani 0.562(5) 1 d . . P B 1
H15A H 0.194760 1.014199 0.914503 0.107 Uiso 0.562(5) 1 calc R U P B 1
C1A C 0.5996(6) 0.4011(3) 0.8253(2) 0.0412(11) Uani 0.704(5) 1 d G . P A 1
C6A C 0.5737(5) 0.4646(2) 0.8506(2) 0.0563(12) Uani 0.704(5) 1 d G . P A 1
H6A H 0.548661 0.515928 0.819202 0.068 Uiso 0.704(5) 1 calc R U P A 1
C5A C 0.5845(6) 0.4530(3) 0.9217(2) 0.0767(17) Uani 0.704(5) 1 d G . P A 1
H5A H 0.566855 0.496468 0.938963 0.092 Uiso 0.704(5) 1 calc R U P A 1
C4A C 0.6212(6) 0.3780(3) 0.9676(2) 0.092(3) Uani 0.704(5) 1 d G . P A 1
H4A H 0.628560 0.370055 1.016224 0.111 Uiso 0.704(5) 1 calc R U P A 1
C3A C 0.6470(7) 0.3144(3) 0.9424(3) 0.086(2) Uani 0.704(5) 1 d G . P A 1
H3A H 0.672071 0.263101 0.973724 0.104 Uiso 0.704(5) 1 calc R U P A 1
C2A C 0.6362(7) 0.3260(3) 0.8712(3) 0.076(3) Uani 0.704(5) 1 d G . P A 1
H2A H 0.653878 0.282560 0.853963 0.092 Uiso 0.704(5) 1 calc R U P A 1
C40A C 0.1528(14) 0.1804(9) 0.6990(9) 0.051(2) Uani 0.40(2) 1 d . . P C 1
H40A H 0.144248 0.124615 0.728775 0.061 Uiso 0.40(2) 1 calc R U P C 1
C69A C 0.7663(11) 0.7404(7) 0.7344(7) 0.041(2) Uani 0.667(19) 1 d . . P D 1


_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
Si1A F3A 1.5843(19) . ?
Si1A F4A 1.660(2) . ?
Si1A F1A 1.654(2) . ?
Si1A F2A 1.718(2) . ?
Si1A C1A 1.902(4) . ?
Si2B F5B 1.689(6) . ?
Si2B F6B 1.553(6) . ?
Si2B F7B 1.746(6) . ?
Si2B F8B 1.599(6) . ?
Si2B C11B 1.873(5) . ?
C11B C16 1.3900 . ?
C11B C12 1.3900 . ?
C16 H16A 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15B 1.3900 . ?
C16 C11A 1.437(6) . ?
C16 C15A 1.382(6) . ?
C15B H15B 0.9500 . ?
C15B C14B 1.3900 . ?
C14B H14B 0.9500 . ?
C14B C13B 1.3900 . ?
C13B H13B 0.9500 . ?
C13B C12 1.3900 . ?
C12 H12A 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11A 1.414(6) . ?
C12 C13A 1.443(7) . ?
Si1B F1B 1.686(9) . ?
Si1B C1B 1.77(2) . ?
Si1B F2B 1.523(8) . ?
Si1B F3B 1.763(8) . ?
Si1B F4B 1.567(8) . ?
C1B C2B 1.388(17) . ?
C1B C6B 1.459(16) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.410(16) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.39(2) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.24(2) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.391(18) . ?
C6B H6B 0.9500 . ?
Si2A F5A 1.624(4) . ?
Si2A F8A 1.656(3) . ?
Si2A F6A 1.751(3) . ?
Si2A F7A 1.574(3) . ?
Si2A C11A 1.850(6) . ?
N21 C22 1.3250(18) . ?
N21 C25 1.3860(19) . ?
N21 C26 1.4534(19) . ?
C22 H22 0.9500 . ?
C22 N23 1.3304(19) . ?
N23 C24 1.3768(19) . ?
N23 C38 1.4494(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.344(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(2) . ?
C26 C31 1.397(2) . ?
C27 C28 1.394(3) . ?
C27 C32 1.518(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(2) . ?
C31 C35 1.519(2) . ?
C32 H32 1.0000 . ?
C32 C33 1.522(3) . ?
C32 C34 1.527(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.521(3) . ?
C35 C37 1.511(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.392(3) . ?
C38 C43B 1.294(13) . ?
C38 C43A 1.541(14) . ?
C39 C40B 1.379(10) . ?
C39 C44 1.515(3) . ?
C39 C40A 1.464(13) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.393(9) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.368(8) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.425(17) . ?
C43B C47B 1.561(16) . ?
C44 H44 1.0000 . ?
C44 C45 1.523(3) . ?
C44 C46 1.526(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47B H47B 1.0000 . ?
C47B C48B 1.57(2) . ?
C47B C49B 1.52(2) . ?
C48B H48A 0.9800 . ?
C48B H48B 0.9800 . ?
C48B H48C 0.9800 . ?
C49B H49A 0.9800 . ?
C49B H49B 0.9800 . ?
C49B H49C 0.9800 . ?
N51 C52 1.326(2) . ?
N51 C55 1.377(2) . ?
N51 C56 1.4529(17) . ?
C52 H52 0.9500 . ?
C52 N53 1.3294(17) . ?
N53 C54 1.371(2) . ?
N53 C68 1.447(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.344(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.393(2) . ?
C56 C61 1.400(2) . ?
C57 C58 1.395(2) . ?
C57 C62 1.520(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.381(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.371(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.394(2) . ?
C61 C65 1.515(2) . ?
C62 H62 1.0000 . ?
C62 C63 1.526(3) . ?
C62 C64 1.531(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 1.0000 . ?
C65 C66 1.524(3) . ?
C65 C67 1.516(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69B 1.57(3) . ?
C68 C73B 1.224(18) . ?
C68 C73A 1.472(8) . ?
C68 C69A 1.308(14) . ?
C69B C70B 1.44(3) . ?
C69B C74 1.41(2) . ?
C70B H70B 0.9500 . ?
C70B C71B 1.37(4) . ?
C71B H71B 0.9500 . ?
C71B C72B 1.341(19) . ?
C72B H72B 0.9500 . ?
C72B C73B 1.48(3) . ?
C73B C77B 1.547(19) . ?
C74 H74 1.0000 . ?
C74 H74A 1.0000 . ?
C74 C75 1.525(3) . ?
C74 C76 1.527(3) . ?
C74 C69A 1.575(11) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77B H77B 1.0000 . ?
C77B C78B 1.56(3) . ?
C77B C79B 1.52(3) . ?
C78B H78A 0.9800 . ?
C78B H78B 0.9800 . ?
C78B H78C 0.9800 . ?
C79B H79A 0.9800 . ?
C79B H79B 0.9800 . ?
C79B H79C 0.9800 . ?
C78 H78D 0.9800 . ?
C78 H78E 0.9800 . ?
C78 H78F 0.9800 . ?
C78 C77 1.524(17) . ?
C71A H71A 0.9500 . ?
C71A C70A 1.379(19) . ?
C71A C72A 1.379(9) . ?
C47A H47A 1.0000 . ?
C47A C49A 1.53(4) . ?
C47A C43A 1.46(2) . ?
C47A C48A 1.47(3) . ?
C42A H42A 0.9500 . ?
C42A C41A 1.373(11) . ?
C42A C43A 1.34(3) . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C73A C72A 1.347(14) . ?
C73A C77 1.508(9) . ?
C41A H41A 0.9500 . ?
C41A C40A 1.340(13) . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C79A C77 1.556(13) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C70A H70A 0.9500 . ?
C70A C69A 1.372(18) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.381(8) . ?
C72A H72A 0.9500 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.314(8) . ?
C77 H77 1.0000 . ?
C15A H15A 0.9500 . ?
C1A C6A 1.3900 . ?
C1A C2A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
C40A H40A 0.9500 . ?

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
F3A Si1A F4A 116.5(2) . . ?
F3A Si1A F1A 91.60(14) . . ?
F3A Si1A F2A 89.29(10) . . ?
F3A Si1A C1A 122.7(2) . . ?
F4A Si1A F2A 86.53(11) . . ?
F4A Si1A C1A 120.62(19) . . ?
F1A Si1A F4A 88.28(11) . . ?
F1A Si1A F2A 174.57(15) . . ?
F1A Si1A C1A 93.4(2) . . ?
F2A Si1A C1A 90.7(2) . . ?
F5B Si2B F7B 84.1(3) . . ?
F5B Si2B C11B 119.7(4) . . ?
F6B Si2B F5B 122.0(5) . . ?
F6B Si2B F7B 88.2(3) . . ?
F6B Si2B F8B 93.8(3) . . ?
F6B Si2B C11B 118.0(4) . . ?
F7B Si2B C11B 92.8(3) . . ?
F8B Si2B F5B 88.1(3) . . ?
F8B Si2B F7B 171.8(4) . . ?
F8B Si2B C11B 93.3(3) . . ?
C16 C11B Si2B 119.9(2) . . ?
C16 C11B C12 120.0 . . ?
C12 C11B Si2B 119.8(2) . . ?
C11B C16 H16A 120.0 . . ?
C15B C16 C11B 120.0 . . ?
C15B C16 H16A 120.0 . . ?
C11A C16 H16 118.4 . . ?
C15A C16 H16 118.4 . . ?
C15A C16 C11A 123.2(4) . . ?
C16 C15B H15B 120.0 . . ?
C16 C15B C14B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12 C13B C14B 120.0 . . ?
C12 C13B H13B 120.0 . . ?
C11B C12 H12A 120.0 . . ?
C13B C12 C11B 120.0 . . ?
C13B C12 H12A 120.0 . . ?
C11A C12 H12 120.5 . . ?
C11A C12 C13A 118.9(4) . . ?
C13A C12 H12 120.5 . . ?
F1B Si1B C1B 112.8(7) . . ?
F1B Si1B F3B 84.0(4) . . ?
F2B Si1B F1B 124.2(7) . . ?
F2B Si1B C1B 121.9(8) . . ?
F2B Si1B F3B 87.4(4) . . ?
F2B Si1B F4B 96.0(5) . . ?
F3B Si1B C1B 87.9(8) . . ?
F4B Si1B F1B 89.2(4) . . ?
F4B Si1B C1B 95.3(8) . . ?
F4B Si1B F3B 173.2(6) . . ?
C2B C1B Si1B 128.5(14) . . ?
C2B C1B C6B 102.8(15) . . ?
C6B C1B Si1B 128.6(15) . . ?
C1B C2B H2B 114.6 . . ?
C1B C2B C3B 130.9(18) . . ?
C3B C2B H2B 114.6 . . ?
C2B C3B H3B 121.8 . . ?
C4B C3B C2B 116.4(17) . . ?
C4B C3B H3B 121.8 . . ?
C3B C4B H4B 120.2 . . ?
C5B C4B C3B 119.6(13) . . ?
C5B C4B H4B 120.2 . . ?
C4B C5B H5B 119.0 . . ?
C4B C5B C6B 121.9(14) . . ?
C6B C5B H5B 119.0 . . ?
C1B C6B H6B 115.9 . . ?
C5B C6B C1B 128.1(13) . . ?
C5B C6B H6B 116.0 . . ?
F5A Si2A F8A 89.28(16) . . ?
F5A Si2A F6A 174.78(19) . . ?
F5A Si2A C11A 91.4(3) . . ?
F8A Si2A F6A 85.60(14) . . ?
F8A Si2A C11A 119.5(2) . . ?
F6A Si2A C11A 92.0(3) . . ?
F7A Si2A F5A 93.21(19) . . ?
F7A Si2A F8A 118.4(3) . . ?
F7A Si2A F6A 88.33(13) . . ?
F7A Si2A C11A 121.9(3) . . ?
C22 N21 C25 108.43(12) . . ?
C22 N21 C26 124.87(12) . . ?
C25 N21 C26 126.68(12) . . ?
N21 C22 H22 125.8 . . ?
N21 C22 N23 108.50(12) . . ?
N23 C22 H22 125.8 . . ?
C22 N23 C24 108.93(12) . . ?
C22 N23 C38 123.52(12) . . ?
C24 N23 C38 127.47(13) . . ?
N23 C24 H24 126.5 . . ?
C25 C24 N23 106.91(13) . . ?
C25 C24 H24 126.5 . . ?
N21 C25 H25 126.4 . . ?
C24 C25 N21 107.23(13) . . ?
C24 C25 H25 126.4 . . ?
C27 C26 N21 118.11(13) . . ?
C27 C26 C31 124.24(15) . . ?
C31 C26 N21 117.65(13) . . ?
C26 C27 C28 116.73(16) . . ?
C26 C27 C32 122.61(15) . . ?
C28 C27 C32 120.66(16) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.58(17) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.09(17) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.91(17) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 C35 123.13(14) . . ?
C30 C31 C26 116.43(16) . . ?
C30 C31 C35 120.44(15) . . ?
C27 C32 H32 108.1 . . ?
C27 C32 C33 110.93(15) . . ?
C27 C32 C34 111.10(19) . . ?
C33 C32 H32 108.1 . . ?
C33 C32 C34 110.39(18) . . ?
C34 C32 H32 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35 107.5 . . ?
C31 C35 C36 111.75(17) . . ?
C36 C35 H35 107.5 . . ?
C37 C35 C31 112.46(16) . . ?
C37 C35 H35 107.5 . . ?
C37 C35 C36 109.85(19) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N23 C38 C43A 110.8(7) . . ?
C39 C38 N23 117.87(13) . . ?
C39 C38 C43A 131.3(7) . . ?
C43B C38 N23 124.1(6) . . ?
C43B C38 C39 118.0(6) . . ?
C38 C39 C44 122.21(15) . . ?
C38 C39 C40A 105.0(7) . . ?
C40B C39 C38 124.5(5) . . ?
C40B C39 C44 113.2(5) . . ?
C40A C39 C44 132.8(7) . . ?
C39 C40B H40B 121.7 . . ?
C39 C40B C41B 116.5(6) . . ?
C41B C40B H40B 121.7 . . ?
C40B C41B H41B 120.5 . . ?
C42B C41B C40B 119.1(8) . . ?
C42B C41B H41B 120.5 . . ?
C41B C42B H42B 119.5 . . ?
C41B C42B C43B 121.1(8) . . ?
C43B C42B H42B 119.5 . . ?
C38 C43B C42B 120.7(7) . . ?
C38 C43B C47B 121.0(11) . . ?
C42B C43B C47B 118.3(10) . . ?
C39 C44 H44 107.7 . . ?
C39 C44 C45 110.31(18) . . ?
C39 C44 C46 111.56(18) . . ?
C45 C44 H44 107.7 . . ?
C45 C44 C46 111.55(18) . . ?
C46 C44 H44 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43B C47B H47B 107.6 . . ?
C43B C47B C48B 109.2(13) . . ?
C48B C47B H47B 107.6 . . ?
C49B C47B C43B 113.7(10) . . ?
C49B C47B H47B 107.6 . . ?
C49B C47B C48B 111.0(10) . . ?
C47B C48B H48A 109.5 . . ?
C47B C48B H48B 109.5 . . ?
C47B C48B H48C 109.5 . . ?
H48A C48B H48B 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?
C47B C49B H49A 109.5 . . ?
C47B C49B H49B 109.5 . . ?
C47B C49B H49C 109.5 . . ?
H49A C49B H49B 109.5 . . ?
H49A C49B H49C 109.5 . . ?
H49B C49B H49C 109.5 . . ?
C52 N51 C55 108.47(12) . . ?
C52 N51 C56 123.97(12) . . ?
C55 N51 C56 127.56(13) . . ?
N51 C52 H52 125.8 . . ?
N51 C52 N53 108.34(13) . . ?
N53 C52 H52 125.8 . . ?
C52 N53 C54 108.96(13) . . ?
C52 N53 C68 123.51(13) . . ?
C54 N53 C68 127.53(12) . . ?
N53 C54 H54 126.6 . . ?
C55 C54 N53 106.87(13) . . ?
C55 C54 H54 126.6 . . ?
N51 C55 H55 126.3 . . ?
C54 C55 N51 107.36(14) . . ?
C54 C55 H55 126.3 . . ?
C57 C56 N51 118.10(13) . . ?
C57 C56 C61 124.09(14) . . ?
C61 C56 N51 117.79(13) . . ?
C56 C57 C58 116.26(16) . . ?
C56 C57 C62 123.04(13) . . ?
C58 C57 C62 120.70(15) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.29(16) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.69(15) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 119.4 . . ?
C59 C60 C61 121.13(17) . . ?
C61 C60 H60 119.4 . . ?
C56 C61 C65 122.97(14) . . ?
C60 C61 C56 116.53(16) . . ?
C60 C61 C65 120.49(16) . . ?
C57 C62 H62 108.3 . . ?
C57 C62 C63 111.59(17) . . ?
C57 C62 C64 111.14(17) . . ?
C63 C62 H62 108.3 . . ?
C63 C62 C64 109.14(18) . . ?
C64 C62 H62 108.3 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 H65 107.8 . . ?
C61 C65 C66 111.57(19) . . ?
C61 C65 C67 111.18(17) . . ?
C66 C65 H65 107.8 . . ?
C67 C65 H65 107.8 . . ?
C67 C65 C66 110.52(18) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N53 C68 C69B 116.9(8) . . ?
N53 C68 C73A 114.8(4) . . ?
C73B C68 N53 127.0(10) . . ?
C73B C68 C69B 115.2(12) . . ?
C69A C68 N53 118.7(4) . . ?
C69A C68 C73A 126.5(5) . . ?
C70B C69B C68 118.6(17) . . ?
C74 C69B C68 118.4(15) . . ?
C74 C69B C70B 123(2) . . ?
C69B C70B H70B 120.1 . . ?
C71B C70B C69B 119.8(17) . . ?
C71B C70B H70B 120.1 . . ?
C70B C71B H71B 120.3 . . ?
C72B C71B C70B 119.4(19) . . ?
C72B C71B H71B 120.3 . . ?
C71B C72B H72B 119.2 . . ?
C71B C72B C73B 121.7(16) . . ?
C73B C72B H72B 119.2 . . ?
C68 C73B C72B 124.9(13) . . ?
C68 C73B C77B 121.2(16) . . ?
C72B C73B C77B 113.9(14) . . ?
C69B C74 H74A 109.6 . . ?
C69B C74 C75 105.9(10) . . ?
C69B C74 C76 111.0(7) . . ?
C75 C74 H74 107.0 . . ?
C75 C74 H74A 109.6 . . ?
C75 C74 C76 111.06(18) . . ?
C75 C74 C69A 112.3(5) . . ?
C76 C74 H74 107.0 . . ?
C76 C74 H74A 109.6 . . ?
C76 C74 C69A 112.1(4) . . ?
C69A C74 H74 107.0 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73B C77B H77B 105.9 . . ?
C73B C77B C78B 112.8(17) . . ?
C78B C77B H77B 105.9 . . ?
C79B C77B C73B 115.6(13) . . ?
C79B C77B H77B 105.9 . . ?
C79B C77B C78B 110.1(15) . . ?
C77B C78B H78A 109.5 . . ?
C77B C78B H78B 109.5 . . ?
C77B C78B H78C 109.5 . . ?
H78A C78B H78B 109.5 . . ?
H78A C78B H78C 109.5 . . ?
H78B C78B H78C 109.5 . . ?
C77B C79B H79A 109.5 . . ?
C77B C79B H79B 109.5 . . ?
C77B C79B H79C 109.5 . . ?
H79A C79B H79B 109.5 . . ?
H79A C79B H79C 109.5 . . ?
H79B C79B H79C 109.5 . . ?
H78D C78 H78E 109.5 . . ?
H78D C78 H78F 109.5 . . ?
H78E C78 H78F 109.5 . . ?
C77 C78 H78D 109.5 . . ?
C77 C78 H78E 109.5 . . ?
C77 C78 H78F 109.5 . . ?
C70A C71A H71A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C72A C71A C70A 120.1(10) . . ?
C49A C47A H47A 108.0 . . ?
C43A C47A H47A 108.0 . . ?
C43A C47A C49A 109.6(16) . . ?
C43A C47A C48A 115(2) . . ?
C48A C47A H47A 108.0 . . ?
C48A C47A C49A 108.1(18) . . ?
C41A C42A H42A 118.4 . . ?
C43A C42A H42A 118.4 . . ?
C43A C42A C41A 123.2(13) . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C68 C73A C77 123.2(6) . . ?
C72A C73A C68 113.4(6) . . ?
C72A C73A C77 123.3(7) . . ?
C42A C41A H41A 119.4 . . ?
C40A C41A C42A 121.2(12) . . ?
C40A C41A H41A 119.4 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C77 C79A H79D 109.5 . . ?
C77 C79A H79E 109.5 . . ?
C77 C79A H79F 109.5 . . ?
C47A C43A C38 124.0(15) . . ?
C42A C43A C38 111.3(9) . . ?
C42A C43A C47A 124.7(13) . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C16 C11A Si2A 121.0(3) . . ?
C12 C11A C16 115.2(4) . . ?
C12 C11A Si2A 123.5(4) . . ?
C71A C70A H70A 119.1 . . ?
C69A C70A C71A 121.8(8) . . ?
C69A C70A H70A 119.1 . . ?
C12 C13A H13A 119.4 . . ?
C14A C13A C12 121.2(5) . . ?
C14A C13A H13A 119.4 . . ?
C71A C72A H72A 118.9 . . ?
C73A C72A C71A 122.1(9) . . ?
C73A C72A H72A 118.9 . . ?
C13A C14A H14A 119.7 . . ?
C15A C14A C13A 120.6(5) . . ?
C15A C14A H14A 119.7 . . ?
C78 C77 C79A 111.2(8) . . ?
C78 C77 H77 108.8 . . ?
C73A C77 C78 111.1(9) . . ?
C73A C77 C79A 108.2(6) . . ?
C73A C77 H77 108.8 . . ?
C79A C77 H77 108.8 . . ?
C16 C15A H15A 119.6 . . ?
C14A C15A C16 120.8(5) . . ?
C14A C15A H15A 119.6 . . ?
C6A C1A Si1A 119.5(3) . . ?
C6A C1A C2A 120.0 . . ?
C2A C1A Si1A 120.5(3) . . ?
C1A C6A H6A 120.0 . . ?
C1A C6A C5A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C39 C40A H40A 116.0 . . ?
C41A C40A C39 128.1(10) . . ?
C41A C40A H40A 116.0 . . ?
C68 C69A C74 124.5(6) . . ?
C68 C69A C70A 115.9(8) . . ?
C70A C69A C74 119.4(10) . . ?

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
Si1A C1A C6A C5A 177.0(4) . . . . ?
Si1A C1A C2A C3A -177.0(4) . . . . ?
Si2B C11B C16 C15B -173.8(12) . . . . ?
Si2B C11B C12 C13B 173.8(12) . . . . ?
F5B Si2B C11B C16 107.9(6) . . . . ?
F5B Si2B C11B C12 -65.9(7) . . . . ?
F6B Si2B C11B C16 -77.9(7) . . . . ?
F6B Si2B C11B C12 108.3(6) . . . . ?
F7B Si2B C11B C16 -167.3(6) . . . . ?
F7B Si2B C11B C12 18.9(7) . . . . ?
F8B Si2B C11B C16 18.2(7) . . . . ?
F8B Si2B C11B C12 -155.6(6) . . . . ?
C11B C16 C15B C14B 0.0 . . . . ?
C16 C11B C12 C13B 0.0 . . . . ?
C16 C15B C14B C13B 0.0 . . . . ?
C15B C14B C13B C12 0.0 . . . . ?
C14B C13B C12 C11B 0.0 . . . . ?
C12 C11B C16 C15B 0.0 . . . . ?
C12 C13A C14A C15A 0.0(9) . . . . ?
Si1B C1B C2B C3B 174.2(16) . . . . ?
Si1B C1B C6B C5B -178.2(14) . . . . ?
F1B Si1B C1B C2B 64.1(14) . . . . ?
F1B Si1B C1B C6B -118.2(13) . . . . ?
C1B C2B C3B C4B 4(2) . . . . ?
F2B Si1B C1B C2B -104.2(13) . . . . ?
F2B Si1B C1B C6B 73.6(15) . . . . ?
C2B C1B C6B C5B 0.0(14) . . . . ?
C2B C3B C4B C5B 1(2) . . . . ?
F3B Si1B C1B C2B -18.5(13) . . . . ?
F3B Si1B C1B C6B 159.2(13) . . . . ?
C3B C4B C5B C6B -4(2) . . . . ?
F4B Si1B C1B C2B 155.4(12) . . . . ?
F4B Si1B C1B C6B -26.8(14) . . . . ?
C4B C5B C6B C1B 4(2) . . . . ?
C6B C1B C2B C3B -4.0(17) . . . . ?
F5A Si2A C11A C16 114.0(7) . . . . ?
F5A Si2A C11A C12 -72.7(7) . . . . ?
F8A Si2A C11A C16 24.0(8) . . . . ?
F8A Si2A C11A C12 -162.7(5) . . . . ?
F6A Si2A C11A C16 -62.1(7) . . . . ?
F6A Si2A C11A C12 111.2(7) . . . . ?
F7A Si2A C11A C16 -151.4(5) . . . . ?
F7A Si2A C11A C12 21.9(9) . . . . ?
N21 C22 N23 C24 0.20(16) . . . . ?
N21 C22 N23 C38 -176.76(13) . . . . ?
N21 C26 C27 C28 -179.44(14) . . . . ?
N21 C26 C27 C32 0.8(2) . . . . ?
N21 C26 C31 C30 -179.83(13) . . . . ?
N21 C26 C31 C35 -0.3(2) . . . . ?
C22 N21 C25 C24 0.01(17) . . . . ?
C22 N21 C26 C27 99.06(17) . . . . ?
C22 N21 C26 C31 -80.24(18) . . . . ?
C22 N23 C24 C25 -0.20(17) . . . . ?
C22 N23 C38 C39 87.64(19) . . . . ?
C22 N23 C38 C43B -89.5(8) . . . . ?
C22 N23 C38 C43A -90.9(9) . . . . ?
N23 C24 C25 N21 0.11(17) . . . . ?
N23 C38 C39 C40B -174.3(5) . . . . ?
N23 C38 C39 C44 2.6(2) . . . . ?
N23 C38 C39 C40A -176.5(6) . . . . ?
N23 C38 C43B C42B 173.3(8) . . . . ?
N23 C38 C43B C47B -9.0(17) . . . . ?
N23 C38 C43A C47A -1(2) . . . . ?
N23 C38 C43A C42A 176.8(14) . . . . ?
C24 N23 C38 C39 -88.74(19) . . . . ?
C24 N23 C38 C43B 94.2(8) . . . . ?
C24 N23 C38 C43A 92.7(9) . . . . ?
C25 N21 C22 N23 -0.13(16) . . . . ?
C25 N21 C26 C27 -82.87(18) . . . . ?
C25 N21 C26 C31 97.83(18) . . . . ?
C26 N21 C22 N23 178.24(12) . . . . ?
C26 N21 C25 C24 -178.32(13) . . . . ?
C26 C27 C28 C29 -0.7(2) . . . . ?
C26 C27 C32 C33 112.0(2) . . . . ?
C26 C27 C32 C34 -124.8(2) . . . . ?
C26 C31 C35 C36 -113.1(2) . . . . ?
C26 C31 C35 C37 122.77(19) . . . . ?
C27 C26 C31 C30 0.9(2) . . . . ?
C27 C26 C31 C35 -179.59(15) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
C28 C27 C32 C33 -67.8(2) . . . . ?
C28 C27 C32 C34 55.4(2) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 C26 -0.8(2) . . . . ?
C29 C30 C31 C35 179.68(16) . . . . ?
C30 C31 C35 C36 66.3(3) . . . . ?
C30 C31 C35 C37 -57.7(2) . . . . ?
C31 C26 C27 C28 -0.2(2) . . . . ?
C31 C26 C27 C32 -179.97(15) . . . . ?
C32 C27 C28 C29 179.12(17) . . . . ?
C38 N23 C24 C25 176.61(14) . . . . ?
C38 C39 C40B C41B -0.2(10) . . . . ?
C38 C39 C44 C45 -102.7(2) . . . . ?
C38 C39 C44 C46 132.7(2) . . . . ?
C38 C39 C40A C41A 0.0(16) . . . . ?
C38 C43B C47B C48B 123.8(11) . . . . ?
C38 C43B C47B C49B -111.7(13) . . . . ?
C39 C38 C43B C42B -3.8(15) . . . . ?
C39 C38 C43B C47B 173.9(11) . . . . ?
C39 C38 C43A C47A -179.1(17) . . . . ?
C39 C38 C43A C42A -2(2) . . . . ?
C39 C40B C41B C42B -1.5(13) . . . . ?
C40B C39 C44 C45 74.6(5) . . . . ?
C40B C39 C44 C46 -50.0(5) . . . . ?
C40B C41B C42B C43B 0.6(16) . . . . ?
C41B C42B C43B C38 2.3(18) . . . . ?
C41B C42B C43B C47B -175.5(12) . . . . ?
C42B C43B C47B C48B -58.5(16) . . . . ?
C42B C43B C47B C49B 66.1(16) . . . . ?
C43B C38 C39 C40B 2.9(9) . . . . ?
C43B C38 C39 C44 179.9(7) . . . . ?
C44 C39 C40B C41B -177.4(7) . . . . ?
C44 C39 C40A C41A -178.9(11) . . . . ?
N51 C52 N53 C54 -0.21(16) . . . . ?
N51 C52 N53 C68 179.28(13) . . . . ?
N51 C56 C57 C58 -177.48(15) . . . . ?
N51 C56 C57 C62 1.7(2) . . . . ?
N51 C56 C61 C60 177.54(15) . . . . ?
N51 C56 C61 C65 -3.5(3) . . . . ?
C52 N51 C55 C54 -0.02(17) . . . . ?
C52 N51 C56 C57 82.72(19) . . . . ?
C52 N51 C56 C61 -96.06(18) . . . . ?
C52 N53 C54 C55 0.20(17) . . . . ?
C52 N53 C68 C69B -83.1(8) . . . . ?
C52 N53 C68 C73B 85.5(12) . . . . ?
C52 N53 C68 C73A 93.6(4) . . . . ?
C52 N53 C68 C69A -87.6(5) . . . . ?
N53 C54 C55 N51 -0.11(17) . . . . ?
N53 C68 C69B C70B 177.5(15) . . . . ?
N53 C68 C69B C74 -8.8(16) . . . . ?
N53 C68 C73B C72B -172.3(12) . . . . ?
N53 C68 C73B C77B 6(2) . . . . ?
N53 C68 C73A C72A -178.2(7) . . . . ?
N53 C68 C73A C77 4.9(10) . . . . ?
N53 C68 C69A C74 0.3(10) . . . . ?
N53 C68 C69A C70A 175.7(8) . . . . ?
C54 N53 C68 C69B 96.3(8) . . . . ?
C54 N53 C68 C73B -95.1(12) . . . . ?
C54 N53 C68 C73A -87.1(4) . . . . ?
C54 N53 C68 C69A 91.8(6) . . . . ?
C55 N51 C52 N53 0.14(16) . . . . ?
C55 N51 C56 C57 -97.20(19) . . . . ?
C55 N51 C56 C61 84.0(2) . . . . ?
C56 N51 C52 N53 -179.79(12) . . . . ?
C56 N51 C55 C54 179.91(13) . . . . ?
C56 C57 C58 C59 -0.2(3) . . . . ?
C56 C57 C62 C63 -111.3(2) . . . . ?
C56 C57 C62 C64 126.61(19) . . . . ?
C56 C61 C65 C66 121.3(2) . . . . ?
C56 C61 C65 C67 -114.8(2) . . . . ?
C57 C56 C61 C60 -1.2(3) . . . . ?
C57 C56 C61 C65 177.77(17) . . . . ?
C57 C58 C59 C60 -0.7(3) . . . . ?
C58 C57 C62 C63 67.9(2) . . . . ?
C58 C57 C62 C64 -54.2(2) . . . . ?
C58 C59 C60 C61 0.8(3) . . . . ?
C59 C60 C61 C56 0.1(3) . . . . ?
C59 C60 C61 C65 -178.85(19) . . . . ?
C60 C61 C65 C66 -59.8(3) . . . . ?
C60 C61 C65 C67 64.1(2) . . . . ?
C61 C56 C57 C58 1.2(3) . . . . ?
C61 C56 C57 C62 -179.55(17) . . . . ?
C62 C57 C58 C59 -179.49(18) . . . . ?
C68 N53 C54 C55 -179.27(14) . . . . ?
C68 C69B C70B C71B -8(3) . . . . ?
C68 C69B C74 C75 116.1(12) . . . . ?
C68 C69B C74 C76 -123.3(10) . . . . ?
C68 C73B C77B C78B 106(2) . . . . ?
C68 C73B C77B C79B -125.9(18) . . . . ?
C68 C73A C72A C71A 0.8(14) . . . . ?
C68 C73A C77 C78 122.8(9) . . . . ?
C68 C73A C77 C79A -114.9(8) . . . . ?
C69B C68 C73B C72B -4(2) . . . . ?
C69B C68 C73B C77B 174.6(15) . . . . ?
C69B C70B C71B C72B 5(3) . . . . ?
C70B C69B C74 C75 -70.6(19) . . . . ?
C70B C69B C74 C76 50(2) . . . . ?
C70B C71B C72B C73B -1(3) . . . . ?
C71B C72B C73B C68 0(3) . . . . ?
C71B C72B C73B C77B -178.2(17) . . . . ?
C72B C73B C77B C78B -75(2) . . . . ?
C72B C73B C77B C79B 53(2) . . . . ?
C73B C68 C69B C70B 8(2) . . . . ?
C73B C68 C69B C74 -178.8(13) . . . . ?
C74 C69B C70B C71B 178.3(18) . . . . ?
C75 C74 C69A C68 106.9(9) . . . . ?
C75 C74 C69A C70A -68.3(10) . . . . ?
C76 C74 C69A C68 -127.2(7) . . . . ?
C76 C74 C69A C70A 57.6(11) . . . . ?
C71A C70A C69A C68 4.4(18) . . . . ?
C71A C70A C69A C74 -179.9(10) . . . . ?
C42A C41A C40A C39 -2(3) . . . . ?
C49A C47A C43A C38 -121(2) . . . . ?
C49A C47A C43A C42A 62(3) . . . . ?
C73A C68 C69A C74 179.1(6) . . . . ?
C73A C68 C69A C70A -5.5(14) . . . . ?
C41A C42A C43A C38 -1(3) . . . . ?
C41A C42A C43A C47A 177(2) . . . . ?
C43A C38 C39 C44 -179.2(11) . . . . ?
C43A C38 C39 C40A 1.7(12) . . . . ?
C43A C42A C41A C40A 2(3) . . . . ?
C48A C47A C43A C38 116.8(19) . . . . ?
C48A C47A C43A C42A -60(3) . . . . ?
C11A C16 C15A C14A 2.2(8) . . . . ?
C11A C12 C13A C14A 0.9(9) . . . . ?
C70A C71A C72A C73A -1.7(18) . . . . ?
C13A C12 C11A C16 -0.2(7) . . . . ?
C13A C12 C11A Si2A -173.9(10) . . . . ?
C13A C14A C15A C16 -1.4(9) . . . . ?
C72A C71A C70A C69A -1(2) . . . . ?
C72A C73A C77 C78 -53.9(14) . . . . ?
C72A C73A C77 C79A 68.5(12) . . . . ?
C77 C73A C72A C71A 177.7(10) . . . . ?
C15A C16 C11A C12 -1.3(7) . . . . ?
C15A C16 C11A Si2A 172.6(10) . . . . ?
C1A C6A C5A C4A 0.0 . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C40A C39 C44 C45 76.1(8) . . . . ?
C40A C39 C44 C46 -48.5(8) . . . . ?
C69A C68 C73A C72A 3.0(11) . . . . ?
C69A C68 C73A C77 -173.9(9) . . . . ?

_olex2_date_sample_data_collection 2022-05-27
_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 1.762
_oxdiff_exptl_absorpt_empirical_full_min 0.582
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_chemical_properties_physical    Moisture-sensitive
