# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ph2silut2_ap_abs_gaus
_database_code_depnum_ccdc_archive 'CCDC 2018217'
loop_
_audit_author_name
_audit_author_address
'Jonathan O. Bauer' 'University of Regensburg'
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_audit_creation_date             2020-06-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6115)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H26 N2 Si)'
_chemical_formula_sum            'C52 H52 N4 Si2'
_chemical_formula_weight         789.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         C52H52N4Si2
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'
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                   10.2134(2)
_cell_length_b                   14.0734(3)
_cell_length_c                   16.2616(3)
_cell_angle_alpha                100.776(2)
_cell_angle_beta                 93.428(2)
_cell_angle_gamma                109.092(2)
_cell_volume                     2151.38(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10888
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      71.3130
_cell_measurement_theta_min      3.8940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.54a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -6 9 0.1066
0 6 -9 0.0972
-1 -6 -5 0.3127
4 -6 -5 0.2932
7 -2 -1 0.3382
4 3 4 0.2980
-1 6 6 0.2983
-5 -2 -3 0.3793
-5 8 0 0.2976
-1 9 -1 0.2624
-1 -8 1 0.2929
0 8 -6 0.1740
-3 8 -5 0.2162
-4 -5 5 0.3226
-7 2 0 0.4098
-4 7 -7 0.2784
-1 -6 9 0.1396
-4 1 9 0.2525
-1 0 10 0.2401
0 0 -10 0.2279
3 -1 -9 0.2200
-3 1 -9 0.2889
0 -4 -8 0.2875
-5 4 6 0.2944
0 -7 -5 0.3118
-6 7 -1 0.3365
-5 2 -6 0.3491
4 -2 7 0.2782
0 2 9 0.2703

_exptl_crystal_size_max          0.756
_exptl_crystal_size_mid          0.616
_exptl_crystal_size_min          0.216
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
0.0778 -6.1406 8.8915 -0.9966 -0.0793 0.0209
0.3866 5.9723 -8.8735 0.9927 0.0792 -0.0914
-1.0296 -5.6165 -5.3983 -0.0773 0.9585 0.2744
4.3554 -6.4298 -4.8586 -0.0635 0.8255 -0.5608
6.6078 -2.3130 -0.5441 -0.0001 0.0494 -0.9988
4.2147 2.9634 3.7250 0.0574 -0.6860 -0.7253
-0.8287 6.4183 5.6902 0.0793 -0.9968 0.0034
-4.7320 -2.3090 -3.2481 -0.0512 0.6056 0.7941
-4.5837 8.2586 -0.3348 0.5173 -0.6080 0.6023
-0.5945 8.7623 -0.6289 0.6499 -0.7595 -0.0280
-1.1067 -7.8956 0.6720 -0.6245 0.7284 0.2818
-0.2167 8.1537 -5.8115 0.9419 -0.3325 -0.0467
-2.7962 8.4470 -5.3475 0.8828 -0.3130 0.3503
-3.7203 -5.1526 4.6821 -0.7348 0.2574 0.6276
-6.5660 1.8536 0.3845 -0.0216 0.0043 0.9998
-4.1283 6.7082 -6.5045 0.8065 -0.0221 0.5909
-1.1944 -5.6062 8.7357 -0.9738 -0.0780 0.2135
-3.5225 0.7229 9.2152 -0.6007 -0.6355 0.4850
-1.2567 -0.0298 10.3487 -0.6814 -0.7196 0.1339
0.4586 0.2813 -10.4141 0.6877 0.7259 -0.0120
3.4163 -0.6862 -9.3056 0.6069 0.6421 -0.4684
-2.7821 1.2368 -9.0626 0.6064 0.6386 0.4737
-0.4569 -3.7673 -7.9947 0.2294 0.9576 0.1743
-5.0415 4.4378 6.0596 -0.1673 -0.7049 0.6893
0.4549 -6.8980 -4.7097 -0.1827 0.9816 0.0560
-5.7826 6.8230 -0.8306 0.4232 -0.3986 0.8136
-5.0654 2.3344 -6.1640 0.4562 0.3939 0.7980
4.4784 -2.2868 7.2193 -0.5311 -0.4576 -0.7132
0.3577 2.1495 9.2389 -0.4249 -0.8939 -0.1433

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17359
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.507
_diffrn_reflns_theta_min         3.406
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00 -22.00   1.00    2.00    --  -39.78 125.00-180.00   76
  2  ω      1.00  87.00   1.00    2.00    --   39.78-125.00  90.00   86
  3  ω    -43.00  27.00   1.00    2.00    --   39.78 -19.00-120.00   70
  4  ω    -43.00  27.00   1.00    2.00    --   39.78 -19.00-180.00   70
  5  ω    -43.00  27.00   1.00    2.00    --   39.78 -19.00 120.00   70
  6  ω     25.00  84.00   1.00   12.00    --  104.85-111.00 -30.00   59
  7  ω     80.00 178.00   1.00   12.00    --  104.85  77.00 150.00   98
  8  ω     76.00 178.00   1.00   12.00    --  104.85  45.00-150.00  102
  9  ω     71.00 178.00   1.00   12.00    --  104.85  30.00 -90.00  107
 10  ω     17.00 143.00   1.00   12.00    --  104.85 -88.00 -14.16  126
 11  ω     17.00 143.00   1.00   12.00    --  104.85 -88.00  62.17  126
 12  ω     76.00 178.00   1.00   12.00    --  104.85  45.00 120.00  102
 13  ω     17.00 143.00   1.00   12.00    --  104.85 -88.00 146.09  126
 14  ω     29.00  71.00   1.00   12.00    --  104.85 -61.00-120.00   42
 15  ω     18.00 143.00   1.00   12.00    --  104.85 -87.00-133.63  125
 16  ω      6.00  97.00   1.00    2.00    --   39.78  73.00-160.13   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0196191000
_diffrn_orient_matrix_UB_12      0.0709602000
_diffrn_orient_matrix_UB_13      -0.0632536000
_diffrn_orient_matrix_UB_21      -0.0315275000
_diffrn_orient_matrix_UB_22      -0.0941030000
_diffrn_orient_matrix_UB_23      -0.0736346000
_diffrn_orient_matrix_UB_31      -0.1566478000
_diffrn_orient_matrix_UB_32      -0.0142605000
_diffrn_orient_matrix_UB_33      -0.0061264000
_diffrn_radiation_monochromator  mirror
_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 Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7390
_reflns_number_total             8084
_reflns_odcompleteness_completeness 98.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.025
_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)+(0.0519P)²+0.6022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0969
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C1(H1A,H1B), C27(H27A,H27B), C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C20(H20), C22(H22), C16(H16), C12(H12), C10(H10), C29(H29),
 C52(H52), C42(H42), C46(H46), C11(H11), C36(H36), C18(H18), C48(H48), C19(H19),
  C51(H51), C49(H49), C17(H17), C31(H31), C43(H43), C50(H50), C30(H30),
 C38(H38), C23(H23), C3(H3), C25(H25), C37(H37), C5(H5), C44(H44), C24(H24),
 C45(H45), C4(H4)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C14(H14A,H14B,H14C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.32641(3) 0.25403(2) 0.88240(2) 0.01945(9) Uani 1 1 d . . . . .
Si2 Si 0.78634(4) 0.23957(3) 0.49105(2) 0.02040(9) Uani 1 1 d . . . . .
N4 N 0.53268(12) 0.23280(9) 0.31213(7) 0.0244(2) Uani 1 1 d . . . . .
N3 N 0.71956(12) 0.42753(8) 0.65075(7) 0.0242(2) Uani 1 1 d . . . . .
N2 N 0.25018(12) 0.45955(8) 0.82074(7) 0.0235(2) Uani 1 1 d . . . . .
N1 N 0.09195(12) 0.20900(9) 1.04201(7) 0.0257(2) Uani 1 1 d . . . . .
C9 C 0.22434(13) 0.42165(9) 0.89053(8) 0.0213(3) Uani 1 1 d . . . . .
C21 C 0.31381(14) 0.22198(9) 0.76421(8) 0.0220(3) Uani 1 1 d . . . . .
C41 C 0.77479(13) 0.18199(10) 0.58713(8) 0.0212(3) Uani 1 1 d . . . . .
C8 C 0.33641(14) 0.39015(10) 0.92952(8) 0.0224(3) Uani 1 1 d . . . . .
H8A H 0.330103 0.396836 0.990725 0.027 Uiso 1 1 calc R U . . .
H8B H 0.428714 0.438376 0.923094 0.027 Uiso 1 1 calc R U . . .
C28 C 0.68970(15) 0.40057(10) 0.56623(9) 0.0251(3) Uani 1 1 d . . . . .
C15 C 0.48565(13) 0.23317(10) 0.92787(8) 0.0216(3) Uani 1 1 d . . . . .
C35 C 0.60650(14) 0.17373(10) 0.32930(8) 0.0239(3) Uani 1 1 d . . . . .
C2 C 0.14430(13) 0.14569(10) 0.99273(9) 0.0241(3) Uani 1 1 d . . . . .
C26 C 0.41633(15) 0.19375(10) 0.72291(9) 0.0260(3) Uani 1 1 d . . . . .
H26 H 0.498949 0.196863 0.755118 0.031 Uiso 1 1 calc R U . . .
C47 C 0.94332(14) 0.22900(10) 0.44094(8) 0.0226(3) Uani 1 1 d . . . . .
C13 C 0.15027(14) 0.48485(10) 0.78236(9) 0.0250(3) Uani 1 1 d . . . . .
C32 C 0.61783(14) 0.43942(10) 0.69631(9) 0.0245(3) Uani 1 1 d . . . . .
C20 C 0.49251(15) 0.13379(11) 0.91123(9) 0.0265(3) Uani 1 1 d . . . . .
H20 H 0.413288 0.077823 0.881530 0.032 Uiso 1 1 calc R U . . .
C22 C 0.19353(15) 0.21619(11) 0.71438(9) 0.0273(3) Uani 1 1 d . . . . .
H22 H 0.122248 0.234666 0.740863 0.033 Uiso 1 1 calc R U . . .
C16 C 0.60378(14) 0.31300(10) 0.97235(9) 0.0258(3) Uani 1 1 d . . . . .
H16 H 0.601957 0.381190 0.985539 0.031 Uiso 1 1 calc R U . . .
C1 C 0.15941(14) 0.15926(10) 0.90427(9) 0.0260(3) Uani 1 1 d . . . . .
H1A H 0.081085 0.179861 0.884788 0.031 Uiso 1 1 calc R U . . .
H1B H 0.146831 0.090953 0.868500 0.031 Uiso 1 1 calc R U . . .
C12 C 0.02357(14) 0.47585(10) 0.81293(9) 0.0268(3) Uani 1 1 d . . . . .
H12 H -0.044611 0.495110 0.784589 0.032 Uiso 1 1 calc R U . . .
C10 C 0.09971(15) 0.40988(10) 0.92487(9) 0.0264(3) Uani 1 1 d . . . . .
H10 H 0.084283 0.382955 0.974231 0.032 Uiso 1 1 calc R U . . .
C39 C 0.51413(14) 0.24322(10) 0.23206(9) 0.0257(3) Uani 1 1 d . . . . .
C29 C 0.56058(16) 0.38889(11) 0.52439(9) 0.0302(3) Uani 1 1 d . . . . .
H29 H 0.543025 0.371033 0.464479 0.036 Uiso 1 1 calc R U . . .
C52 C 0.95716(15) 0.13189(10) 0.41699(9) 0.0262(3) Uani 1 1 d . . . . .
H52 H 0.884164 0.072221 0.423214 0.031 Uiso 1 1 calc R U . . .
C42 C 0.71474(14) 0.07542(10) 0.57943(9) 0.0260(3) Uani 1 1 d . . . . .
H42 H 0.681491 0.032029 0.524810 0.031 Uiso 1 1 calc R U . . .
C27 C 0.80289(15) 0.38001(10) 0.51825(9) 0.0267(3) Uani 1 1 d . . . . .
H27A H 0.894641 0.420142 0.552427 0.032 Uiso 1 1 calc R U . . .
H27B H 0.801246 0.405001 0.465327 0.032 Uiso 1 1 calc R U . . .
C34 C 0.61936(14) 0.15986(11) 0.41841(9) 0.0262(3) Uani 1 1 d . . . . .
H34A H 0.605667 0.086356 0.415897 0.031 Uiso 1 1 calc R U . . .
H34B H 0.541116 0.174111 0.445039 0.031 Uiso 1 1 calc R U . . .
C46 C 0.82393(15) 0.24256(11) 0.66841(9) 0.0287(3) Uani 1 1 d . . . . .
H46 H 0.867934 0.314944 0.675792 0.034 Uiso 1 1 calc R U . . .
C11 C -0.00143(15) 0.43834(11) 0.88540(9) 0.0296(3) Uani 1 1 d . . . . .
H11 H -0.086822 0.432117 0.907909 0.036 Uiso 1 1 calc R U . . .
C36 C 0.66639(15) 0.12508(11) 0.26745(9) 0.0289(3) Uani 1 1 d . . . . .
H36 H 0.719747 0.084883 0.281310 0.035 Uiso 1 1 calc R U . . .
C18 C 0.72920(15) 0.19580(12) 0.97941(9) 0.0292(3) Uani 1 1 d . . . . .
H18 H 0.812090 0.183537 0.995701 0.035 Uiso 1 1 calc R U . . .
C48 C 1.05199(15) 0.31459(11) 0.42957(9) 0.0267(3) Uani 1 1 d . . . . .
H48 H 1.044817 0.381104 0.444447 0.032 Uiso 1 1 calc R U . . .
C6 C 0.06831(14) 0.19396(11) 1.11974(9) 0.0291(3) Uani 1 1 d . . . . .
C19 C 0.61182(16) 0.11475(11) 0.93693(9) 0.0291(3) Uani 1 1 d . . . . .
H19 H 0.613162 0.046386 0.925474 0.035 Uiso 1 1 calc R U . . .
C51 C 1.07530(16) 0.12151(11) 0.38445(9) 0.0294(3) Uani 1 1 d . . . . .
H51 H 1.082585 0.055138 0.368520 0.035 Uiso 1 1 calc R U . . .
C49 C 1.17089(15) 0.30414(12) 0.39675(9) 0.0301(3) Uani 1 1 d . . . . .
H49 H 1.243587 0.363253 0.389290 0.036 Uiso 1 1 calc R U . . .
C17 C 0.72449(15) 0.29470(11) 0.99785(9) 0.0291(3) Uani 1 1 d . . . . .
H17 H 0.803795 0.350263 1.027972 0.035 Uiso 1 1 calc R U . . .
C31 C 0.48626(15) 0.42834(11) 0.65917(9) 0.0284(3) Uani 1 1 d . . . . .
H31 H 0.416733 0.437401 0.692976 0.034 Uiso 1 1 calc R U . . .
C43 C 0.70255(15) 0.03155(11) 0.64950(10) 0.0298(3) Uani 1 1 d . . . . .
H43 H 0.662743 -0.041077 0.642606 0.036 Uiso 1 1 calc R U . . .
C50 C 1.18311(15) 0.20801(12) 0.37509(9) 0.0302(3) Uani 1 1 d . . . . .
H50 H 1.264940 0.201055 0.353859 0.036 Uiso 1 1 calc R U . . .
C30 C 0.45823(16) 0.40391(11) 0.57217(10) 0.0321(3) Uani 1 1 d . . . . .
H30 H 0.369599 0.397446 0.545315 0.039 Uiso 1 1 calc R U . . .
C38 C 0.56794(16) 0.19504(11) 0.16694(9) 0.0291(3) Uani 1 1 d . . . . .
H38 H 0.550988 0.202190 0.110733 0.035 Uiso 1 1 calc R U . . .
C23 C 0.17632(17) 0.18398(12) 0.62704(10) 0.0328(3) Uani 1 1 d . . . . .
H23 H 0.094229 0.180922 0.594306 0.039 Uiso 1 1 calc R U . . .
C3 C 0.17868(15) 0.06831(11) 1.02111(10) 0.0305(3) Uani 1 1 d . . . . .
H3 H 0.220365 0.027234 0.986352 0.037 Uiso 1 1 calc R U . . .
C25 C 0.39911(17) 0.16117(11) 0.63538(9) 0.0319(3) Uani 1 1 d . . . . .
H25 H 0.469695 0.142279 0.608391 0.038 Uiso 1 1 calc R U . . .
C33 C 0.65242(15) 0.46303(12) 0.79070(9) 0.0312(3) Uani 1 1 d . . . . .
H33A H 0.570854 0.468945 0.817130 0.047 Uiso 1 1 calc R U . . .
H33B H 0.730963 0.528138 0.809028 0.047 Uiso 1 1 calc R U . . .
H33C H 0.677976 0.407412 0.807480 0.047 Uiso 1 1 calc R U . . .
C37 C 0.64645(16) 0.13662(11) 0.18531(9) 0.0308(3) Uani 1 1 d . . . . .
H37 H 0.686520 0.104558 0.142050 0.037 Uiso 1 1 calc R U . . .
C5 C 0.09391(16) 0.11463(12) 1.15023(9) 0.0333(3) Uani 1 1 d . . . . .
H5 H 0.072184 0.103719 1.204464 0.040 Uiso 1 1 calc R U . . .
C44 C 0.74862(16) 0.09403(13) 0.72943(10) 0.0335(3) Uani 1 1 d . . . . .
H44 H 0.738114 0.064599 0.777727 0.040 Uiso 1 1 calc R U . . .
C24 C 0.27959(18) 0.15630(11) 0.58780(9) 0.0338(3) Uani 1 1 d . . . . .
H24 H 0.267982 0.133969 0.528117 0.041 Uiso 1 1 calc R U . . .
C45 C 0.80975(18) 0.19900(12) 0.73883(9) 0.0363(3) Uani 1 1 d . . . . .
H45 H 0.842377 0.241850 0.793690 0.044 Uiso 1 1 calc R U . . .
C40 C 0.43468(16) 0.31199(12) 0.21517(10) 0.0346(3) Uani 1 1 d . . . . .
H40A H 0.381334 0.322784 0.261999 0.052 Uiso 1 1 calc R U . . .
H40B H 0.370444 0.279552 0.162613 0.052 Uiso 1 1 calc R U . . .
H40C H 0.500452 0.378498 0.209877 0.052 Uiso 1 1 calc R U . . .
C4 C 0.15141(16) 0.05219(12) 1.10020(10) 0.0344(3) Uani 1 1 d . . . . .
H4 H 0.171918 -0.001308 1.120161 0.041 Uiso 1 1 calc R U . . .
C14 C 0.17861(17) 0.52196(14) 0.70182(11) 0.0394(4) Uani 1 1 d . . . . .
H14A H 0.173283 0.463778 0.656321 0.059 Uiso 1 1 calc R U . . .
H14B H 0.272132 0.574298 0.710055 0.059 Uiso 1 1 calc R U . . .
H14C H 0.108825 0.551933 0.686743 0.059 Uiso 1 1 calc R U . . .
C7 C 0.01413(17) 0.26795(13) 1.17376(11) 0.0401(4) Uani 1 1 d . . . . .
H7A H -0.040423 0.233813 1.214199 0.060 Uiso 1 1 calc R U . . .
H7B H -0.045455 0.290288 1.137913 0.060 Uiso 1 1 calc R U . . .
H7C H 0.092917 0.328023 1.204441 0.060 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 C21 1.8767(13) . ?
Si1 C8 1.8925(13) . ?
Si1 C15 1.8782(13) . ?
Si1 C1 1.8912(14) . ?
Si2 C41 1.8828(13) . ?
Si2 C47 1.8771(13) . ?
Si2 C27 1.8910(13) . ?
Si2 C34 1.8906(14) . ?
N4 C35 1.3451(18) . ?
N4 C39 1.3464(18) . ?
N3 C28 1.3435(19) . ?
N3 C32 1.3475(17) . ?
N2 C9 1.3462(17) . ?
N2 C13 1.3424(18) . ?
N1 C2 1.3483(18) . ?
N1 C6 1.3430(19) . ?
C9 C8 1.5030(18) . ?
C9 C10 1.3933(19) . ?
C21 C26 1.4007(19) . ?
C21 C22 1.4011(19) . ?
C41 C42 1.3999(19) . ?
C41 C46 1.3947(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C28 C29 1.392(2) . ?
C28 C27 1.5071(18) . ?
C15 C20 1.3996(19) . ?
C15 C16 1.3951(19) . ?
C35 C34 1.5016(18) . ?
C35 C36 1.3944(19) . ?
C2 C1 1.4964(19) . ?
C2 C3 1.393(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.393(2) . ?
C47 C52 1.4048(19) . ?
C47 C48 1.3965(19) . ?
C13 C12 1.390(2) . ?
C13 C14 1.508(2) . ?
C32 C31 1.388(2) . ?
C32 C33 1.503(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C11 1.383(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(2) . ?
C39 C38 1.388(2) . ?
C39 C40 1.502(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(2) . ?
C52 H52 0.9500 . ?
C52 C51 1.386(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C46 H46 0.9500 . ?
C46 C45 1.390(2) . ?
C11 H11 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.386(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(2) . ?
C18 C17 1.385(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.395(2) . ?
C6 C5 1.394(2) . ?
C6 C7 1.502(2) . ?
C19 H19 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.389(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(2) . ?
C17 H17 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.381(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(2) . ?
C50 H50 0.9500 . ?
C30 H30 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.379(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.381(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C37 H37 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.381(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(2) . ?
C24 H24 0.9500 . ?
C45 H45 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C4 H4 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Si1 C8 114.69(6) . . ?
C21 Si1 C15 108.54(6) . . ?
C21 Si1 C1 103.24(6) . . ?
C15 Si1 C8 108.72(6) . . ?
C15 Si1 C1 111.97(6) . . ?
C1 Si1 C8 109.65(6) . . ?
C41 Si2 C27 111.98(6) . . ?
C41 Si2 C34 105.16(6) . . ?
C47 Si2 C41 109.13(6) . . ?
C47 Si2 C27 108.61(6) . . ?
C47 Si2 C34 111.02(6) . . ?
C34 Si2 C27 110.93(6) . . ?
C35 N4 C39 118.50(12) . . ?
C28 N3 C32 118.13(12) . . ?
C13 N2 C9 118.22(11) . . ?
C6 N1 C2 118.36(12) . . ?
N2 C9 C8 116.57(11) . . ?
N2 C9 C10 122.50(12) . . ?
C10 C9 C8 120.92(12) . . ?
C26 C21 Si1 121.89(10) . . ?
C26 C21 C22 117.65(12) . . ?
C22 C21 Si1 120.20(10) . . ?
C42 C41 Si2 120.74(10) . . ?
C46 C41 Si2 122.08(10) . . ?
C46 C41 C42 117.18(12) . . ?
Si1 C8 H8A 108.7 . . ?
Si1 C8 H8B 108.7 . . ?
C9 C8 Si1 114.26(9) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N3 C28 C29 122.62(12) . . ?
N3 C28 C27 116.24(12) . . ?
C29 C28 C27 121.11(13) . . ?
C20 C15 Si1 119.06(10) . . ?
C16 C15 Si1 123.50(10) . . ?
C16 C15 C20 117.24(12) . . ?
N4 C35 C34 117.02(12) . . ?
N4 C35 C36 122.19(13) . . ?
C36 C35 C34 120.77(12) . . ?
N1 C2 C1 117.10(12) . . ?
N1 C2 C3 122.04(13) . . ?
C3 C2 C1 120.82(13) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.06(13) . . ?
C25 C26 H26 119.5 . . ?
C52 C47 Si2 119.44(10) . . ?
C48 C47 Si2 122.89(10) . . ?
C48 C47 C52 117.60(12) . . ?
N2 C13 C12 122.70(13) . . ?
N2 C13 C14 117.28(12) . . ?
C12 C13 C14 120.01(13) . . ?
N3 C32 C31 122.54(13) . . ?
N3 C32 C33 116.55(12) . . ?
C31 C32 C33 120.90(12) . . ?
C15 C20 H20 119.1 . . ?
C19 C20 C15 121.83(13) . . ?
C19 C20 H20 119.1 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.38(13) . . ?
C23 C22 H22 119.3 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.31(13) . . ?
C17 C16 H16 119.3 . . ?
Si1 C1 H1A 107.5 . . ?
Si1 C1 H1B 107.5 . . ?
C2 C1 Si1 119.11(9) . . ?
C2 C1 H1A 107.5 . . ?
C2 C1 H1B 107.5 . . ?
H1A C1 H1B 107.0 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.76(13) . . ?
C11 C12 H12 120.6 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.57(13) . . ?
C11 C10 H10 120.7 . . ?
N4 C39 C38 122.40(13) . . ?
N4 C39 C40 117.34(12) . . ?
C38 C39 C40 120.25(13) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 C28 118.46(13) . . ?
C30 C29 H29 120.8 . . ?
C47 C52 H52 119.4 . . ?
C51 C52 C47 121.23(13) . . ?
C51 C52 H52 119.4 . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.70(13) . . ?
C43 C42 H42 119.2 . . ?
Si2 C27 H27A 108.7 . . ?
Si2 C27 H27B 108.7 . . ?
C28 C27 Si2 114.10(9) . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
Si2 C34 H34A 107.7 . . ?
Si2 C34 H34B 107.7 . . ?
C35 C34 Si2 118.61(9) . . ?
C35 C34 H34A 107.7 . . ?
C35 C34 H34B 107.7 . . ?
H34A C34 H34B 107.1 . . ?
C41 C46 H46 119.4 . . ?
C45 C46 C41 121.24(13) . . ?
C45 C46 H46 119.4 . . ?
C12 C11 C10 119.23(13) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.61(13) . . ?
C37 C36 H36 120.7 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.47(13) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.17(13) . . ?
C49 C48 H48 119.4 . . ?
N1 C6 C5 122.30(14) . . ?
N1 C6 C7 116.85(14) . . ?
C5 C6 C7 120.84(14) . . ?
C20 C19 C18 119.87(13) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C52 C51 H51 119.9 . . ?
C52 C51 C50 120.11(13) . . ?
C50 C51 H51 119.9 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.12(13) . . ?
C50 C49 H49 119.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.25(13) . . ?
C18 C17 H17 119.9 . . ?
C32 C31 H31 120.6 . . ?
C30 C31 C32 118.79(13) . . ?
C30 C31 H31 120.6 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.71(13) . . ?
C44 C43 H43 120.1 . . ?
C51 C50 H50 120.1 . . ?
C49 C50 C51 119.75(13) . . ?
C49 C50 H50 120.1 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.40(13) . . ?
C31 C30 H30 120.3 . . ?
C39 C38 H38 120.6 . . ?
C37 C38 C39 118.83(13) . . ?
C37 C38 H38 120.6 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.73(14) . . ?
C24 C23 H23 120.1 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.08(14) . . ?
C4 C3 H3 120.5 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.08(13) . . ?
C24 C25 H25 120.0 . . ?
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 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.43(13) . . ?
C38 C37 H37 120.3 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.82(14) . . ?
C4 C5 H5 120.6 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.83(13) . . ?
C45 C44 H44 120.1 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.10(13) . . ?
C25 C24 H24 119.9 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.31(14) . . ?
C44 C45 H45 119.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C3 C4 C5 119.27(14) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C21 C26 C25 174.08(11) . . . . ?
Si1 C21 C22 C23 -174.37(11) . . . . ?
Si1 C15 C20 C19 174.48(11) . . . . ?
Si1 C15 C16 C17 -173.74(10) . . . . ?
Si2 C41 C42 C43 -178.65(10) . . . . ?
Si2 C41 C46 C45 177.56(11) . . . . ?
Si2 C47 C52 C51 -176.12(11) . . . . ?
Si2 C47 C48 C49 176.06(11) . . . . ?
N4 C35 C34 Si2 -100.43(13) . . . . ?
N4 C35 C36 C37 -1.3(2) . . . . ?
N4 C39 C38 C37 -1.8(2) . . . . ?
N3 C28 C29 C30 -1.2(2) . . . . ?
N3 C28 C27 Si2 94.72(13) . . . . ?
N3 C32 C31 C30 0.2(2) . . . . ?
N2 C9 C8 Si1 -85.93(13) . . . . ?
N2 C9 C10 C11 0.0(2) . . . . ?
N2 C13 C12 C11 -0.7(2) . . . . ?
N1 C2 C1 Si1 88.30(13) . . . . ?
N1 C2 C3 C4 3.6(2) . . . . ?
N1 C6 C5 C4 3.0(2) . . . . ?
C9 N2 C13 C12 1.64(19) . . . . ?
C9 N2 C13 C14 -176.93(12) . . . . ?
C9 C10 C11 C12 0.9(2) . . . . ?
C21 Si1 C8 C9 51.03(11) . . . . ?
C21 Si1 C15 C20 -63.26(12) . . . . ?
C21 Si1 C15 C16 111.50(11) . . . . ?
C21 Si1 C1 C2 167.36(10) . . . . ?
C21 C26 C25 C24 0.0(2) . . . . ?
C21 C22 C23 C24 0.3(2) . . . . ?
C41 Si2 C47 C52 55.98(12) . . . . ?
C41 Si2 C47 C48 -120.94(12) . . . . ?
C41 Si2 C27 C28 -54.16(12) . . . . ?
C41 Si2 C34 C35 -169.37(10) . . . . ?
C41 C42 C43 C44 1.0(2) . . . . ?
C41 C46 C45 C44 1.2(2) . . . . ?
C8 Si1 C21 C26 118.42(11) . . . . ?
C8 Si1 C21 C22 -67.70(12) . . . . ?
C8 Si1 C15 C20 171.36(10) . . . . ?
C8 Si1 C15 C16 -13.88(13) . . . . ?
C8 Si1 C1 C2 -69.98(12) . . . . ?
C8 C9 C10 C11 -178.76(12) . . . . ?
C28 N3 C32 C31 -2.25(19) . . . . ?
C28 N3 C32 C33 176.27(12) . . . . ?
C28 C29 C30 C31 -0.9(2) . . . . ?
C15 Si1 C21 C26 -3.37(13) . . . . ?
C15 Si1 C21 C22 170.51(10) . . . . ?
C15 Si1 C8 C9 172.72(9) . . . . ?
C15 Si1 C1 C2 50.79(12) . . . . ?
C15 C20 C19 C18 -0.9(2) . . . . ?
C15 C16 C17 C18 -0.1(2) . . . . ?
C35 N4 C39 C38 0.22(19) . . . . ?
C35 N4 C39 C40 -178.34(12) . . . . ?
C35 C36 C37 C38 -0.3(2) . . . . ?
C2 N1 C6 C5 -1.0(2) . . . . ?
C2 N1 C6 C7 178.18(12) . . . . ?
C2 C3 C4 C5 -1.6(2) . . . . ?
C26 C21 C22 C23 -0.2(2) . . . . ?
C26 C25 C24 C23 0.1(2) . . . . ?
C47 Si2 C41 C42 -82.22(11) . . . . ?
C47 Si2 C41 C46 98.28(12) . . . . ?
C47 Si2 C27 C28 -174.74(10) . . . . ?
C47 Si2 C34 C35 -51.48(12) . . . . ?
C47 C52 C51 C50 0.1(2) . . . . ?
C47 C48 C49 C50 -0.2(2) . . . . ?
C13 N2 C9 C8 177.53(11) . . . . ?
C13 N2 C9 C10 -1.32(19) . . . . ?
C13 C12 C11 C10 -0.6(2) . . . . ?
C32 N3 C28 C29 2.77(19) . . . . ?
C32 N3 C28 C27 -175.34(11) . . . . ?
C32 C31 C30 C29 1.4(2) . . . . ?
C20 C15 C16 C17 1.1(2) . . . . ?
C22 C21 C26 C25 0.1(2) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
C16 C15 C20 C19 -0.6(2) . . . . ?
C1 Si1 C21 C26 -122.34(11) . . . . ?
C1 Si1 C21 C22 51.54(12) . . . . ?
C1 Si1 C8 C9 -64.56(11) . . . . ?
C1 Si1 C15 C20 50.06(12) . . . . ?
C1 Si1 C15 C16 -135.18(11) . . . . ?
C1 C2 C3 C4 -174.11(13) . . . . ?
C10 C9 C8 Si1 92.94(13) . . . . ?
C39 N4 C35 C34 -177.21(11) . . . . ?
C39 N4 C35 C36 1.36(19) . . . . ?
C39 C38 C37 C36 1.8(2) . . . . ?
C29 C28 C27 Si2 -83.42(14) . . . . ?
C52 C47 C48 C49 -0.9(2) . . . . ?
C52 C51 C50 C49 -1.3(2) . . . . ?
C42 C41 C46 C45 -2.0(2) . . . . ?
C42 C43 C44 C45 -1.8(2) . . . . ?
C27 Si2 C41 C42 157.51(11) . . . . ?
C27 Si2 C41 C46 -22.00(13) . . . . ?
C27 Si2 C47 C52 178.31(11) . . . . ?
C27 Si2 C47 C48 1.39(13) . . . . ?
C27 Si2 C34 C35 69.38(12) . . . . ?
C27 C28 C29 C30 176.81(12) . . . . ?
C34 Si2 C41 C42 36.95(12) . . . . ?
C34 Si2 C41 C46 -142.56(11) . . . . ?
C34 Si2 C47 C52 -59.47(12) . . . . ?
C34 Si2 C47 C48 123.61(12) . . . . ?
C34 Si2 C27 C28 62.98(12) . . . . ?
C34 C35 C36 C37 177.20(13) . . . . ?
C46 C41 C42 C43 0.9(2) . . . . ?
C36 C35 C34 Si2 80.97(15) . . . . ?
C48 C47 C52 C51 1.0(2) . . . . ?
C48 C49 C50 C51 1.3(2) . . . . ?
C6 N1 C2 C1 175.52(11) . . . . ?
C6 N1 C2 C3 -2.27(19) . . . . ?
C6 C5 C4 C3 -1.5(2) . . . . ?
C19 C18 C17 C16 -1.4(2) . . . . ?
C17 C18 C19 C20 1.8(2) . . . . ?
C43 C44 C45 C46 0.7(2) . . . . ?
C3 C2 C1 Si1 -93.88(14) . . . . ?
C33 C32 C31 C30 -178.27(13) . . . . ?
C40 C39 C38 C37 176.73(14) . . . . ?
C14 C13 C12 C11 177.86(14) . . . . ?
C7 C6 C5 C4 -176.23(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 1.588
_oxdiff_exptl_absorpt_empirical_full_min 0.728
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
####################################################################### 
# 
# 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_rx_253_ap_abs_ana
_database_code_depnum_ccdc_archive 'CCDC 2018218'
loop_
_audit_author_name
_audit_author_address
'Jonathan O. Bauer' 'University of Regensburg'
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_audit_creation_date             2020-06-05
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6115)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 N2 Si'
_chemical_formula_sum            'C24 H22 N2 Si'
_chemical_formula_weight         366.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H22N2Si
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'
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                   9.8911(3)
_cell_length_b                   10.3035(2)
_cell_length_c                   10.8066(2)
_cell_angle_alpha                82.034(2)
_cell_angle_beta                 64.483(2)
_cell_angle_gamma                87.683(2)
_cell_volume                     984.09(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13118
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      71.6810
_cell_measurement_theta_min      4.3240
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.54a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 1 0.1310
-1 0 1 0.1288
0 -7 -1 0.0945
-5 1 -6 0.0146
5 -1 6 0.0098
-3 4 3 0.1887
0 7 0 0.1305
4 4 -2 0.0700

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.02
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
-1.0003 -2.0010 1.0001 0.4205 0.0671 -0.0635
-1.0003 -0.0005 1.0006 0.1653 0.0427 -0.2232
0.0150 -6.6816 -0.9138 0.7619 0.1402 0.6323
-4.9516 0.9515 -6.0247 -0.3834 0.9235 -0.0092
4.9516 -0.9515 6.0247 0.3834 -0.9235 0.0092
-2.5106 4.2376 3.4592 -0.0330 -0.0071 -0.9994
-0.0001 7.0015 0.0015 -0.8935 -0.0855 -0.5588
4.0010 4.0025 -2.0004 -0.9748 -0.3515 0.3598

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19425
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.377
_diffrn_reflns_theta_min         4.334
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_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    -99.00 -18.00   1.00   12.50    --  -40.72 125.00-150.00   81
  2  ω     -3.00  92.00   1.00   12.50    --   40.72-125.00 150.00   95
  3  ω      6.00 122.00   1.00   12.50    --   40.72  77.00-120.00  116
  4  ω     12.00 118.00   1.00   12.50    --   40.72  38.00  30.00  106
  5  ω     11.00 129.00   1.00   12.50    --   46.00  79.00  99.82  118
  6  ω     11.00 127.00   1.00   12.50    --   46.00  76.00  12.42  116
  7  ω     15.00 132.00   1.00   12.50    --   50.00  78.00 121.35  117
  8  ω     23.00 140.00   1.00   12.50    --   58.00  78.00-145.48  117
  9  ω     23.00 140.00   1.00   12.50    --   58.00  77.00  45.13  117
 10  ω     27.00 144.00   1.00   12.50    --   62.00  77.00-116.62  117
 11  ω     31.00 148.00   1.00   12.50    --   66.00  78.00 154.18  117
 12  ω     31.00 149.00   1.00   12.50    --   66.00  79.00 -88.29  118
 13  ω     31.00 149.00   1.00   12.50    --   66.00  79.00 -25.04  118
 14  ω     35.00 153.00   1.00   12.50    --   70.00  79.00 111.53  118
 15  ω     35.00 152.00   1.00   12.50    --   70.00  78.00  77.62  117
 16  ω     45.00  75.00   1.00   50.00    --   78.00  69.00  42.48   30
 17  ω     51.00  78.00   1.00   50.00    --   82.00  53.00-127.33   27
 18  ω     72.00  99.00   1.00   50.00    --  104.78  77.00 -30.00   27
 19  ω    111.00 147.00   1.00   50.00    --  104.78  77.00 120.00   36
 20  ω     32.00  99.00   1.00   50.00    --  104.78 -88.00  89.50   67
 21  ω     71.00  98.00   1.00   50.00    --  104.78  77.00 120.00   27
 22  ω    106.00 172.00   1.00   50.00    --  104.78  77.00 -30.00   66
 23  ω     80.00 122.00   1.00   50.00    --  104.78 -90.00  44.45   42
 24  ω     70.00 158.00   1.00   50.00    --  104.78  77.00-150.00   88
 25  ω     76.00 103.00   1.00   50.00    --  104.78  61.00  60.00   27
 26  ω     27.00  54.00   1.00   50.00    --  104.78 -90.00  44.45   27
 27  ω     73.00 100.00   1.00   50.00    --  104.78  61.00   0.00   27
 28  ω     91.00 141.00   1.00   50.00    --  104.78 -91.00-138.51   50
 29  ω     28.00  55.00   1.00   50.00    --  104.78 -91.00-138.51   27
 30  ω     73.00 173.00   1.00   50.00    --  104.78  77.00  90.00  100
 31  ω     36.00 143.00   1.00   50.00    --  104.78 -90.00 151.69  107
 32  ω     76.00 103.00   1.00   50.00    --  104.78  61.00 120.00   27
 33  ω     70.00 167.00   1.00   50.00    --  104.78  77.00 -90.00   97
 34  ω     85.00 136.00   1.00   50.00    --  104.78 -86.00 -66.75   51
 35  ω     75.00 112.00   1.00   50.00    --  104.78  61.00-180.00   37
 36  ω     19.00  64.00   1.00   50.00    --  104.78 -86.00 -66.75   45
 37  ω     70.00 174.00   1.00   50.00    --  104.78  77.00  30.00  104
 38  ω    134.00 161.00   1.00   50.00    --  104.78  79.00-112.00   27
 39  ω    120.00 156.00   1.00   50.00    --  104.78  77.00-120.00   36
 40  ω     70.00  96.00   1.00   50.00    --  104.78  77.00-120.00   26
 41  ω     70.00 128.00   1.00   50.00    --  104.78  79.00-112.00   58
 42  ω     76.00 136.00   1.00   50.00    --  104.78  61.00 150.00   60
 43  ω     70.00 175.00   1.00   50.00    --  104.78  77.00 150.00  105
 44  ω     71.00 178.00   1.00   50.00    --  104.78  77.00 -60.00  107
 45  ω     72.00 178.00   1.00   50.00    --  104.78  77.00-180.00  106
 46  ω     71.00 178.00   1.00   50.00    --  104.78  77.00   0.00  107
 47  ω     29.00  69.00   1.00   50.00    --  104.78 -61.00 -30.00   40
 48  ω    117.00 143.00   1.00   50.00    --  104.78 -88.00  89.50   26
 49  ω     72.00 141.00   1.00   50.00    --  104.78  77.00  60.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0667717000
_diffrn_orient_matrix_UB_12      -0.1276317000
_diffrn_orient_matrix_UB_13      0.0983585000
_diffrn_orient_matrix_UB_21      -0.1086163000
_diffrn_orient_matrix_UB_22      -0.0122001000
_diffrn_orient_matrix_UB_23      -0.0659494000
_diffrn_orient_matrix_UB_31      0.1163785000
_diffrn_orient_matrix_UB_32      -0.0797841000
_diffrn_orient_matrix_UB_33      -0.1067170000
_diffrn_radiation_monochromator  mirror
_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 Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3510
_reflns_number_total             3796
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.052
_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)+(0.0356P)²+0.4052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0819
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C24(H24), C12(H12), C20(H20), C14(H14), C10(H10), C11(H11),
 C18(H18), C4(H4), C6(H6), C22(H22), C23(H23), C21(H21), C5(H5), C15(H15),
 C17(H17), C16(H16)
;
_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 0.32833(4) 0.63227(3) 0.37319(3) 0.01976(10) Uani 1 1 d . . . . .
N2 N 0.18140(12) 0.77504(11) 0.12557(11) 0.0250(2) Uani 1 1 d . . . . .
N1 N 0.09075(13) 0.76942(12) 0.66247(12) 0.0313(3) Uani 1 1 d . . . . .
C8 C 0.14644(13) 0.67309(12) 0.22716(12) 0.0213(3) Uani 1 1 d . . . . .
C19 C 0.49839(14) 0.73317(12) 0.25075(12) 0.0213(3) Uani 1 1 d . . . . .
C2 C 0.24034(14) 0.75821(13) 0.61166(12) 0.0243(3) Uani 1 1 d . . . . .
C13 C 0.35345(13) 0.45969(12) 0.33152(13) 0.0228(3) Uani 1 1 d . . . . .
C9 C 0.11174(14) 0.54877(13) 0.20987(14) 0.0267(3) Uani 1 1 d . . . . .
H9 H 0.082973 0.479309 0.284512 0.032 Uiso 1 1 calc R U . . .
C7 C 0.15309(14) 0.69689(13) 0.35850(13) 0.0246(3) Uani 1 1 d . . . . .
H7A H 0.064278 0.654588 0.438378 0.030 Uiso 1 1 calc R U . . .
H7B H 0.148218 0.792319 0.363346 0.030 Uiso 1 1 calc R U . . .
C3 C 0.33298(15) 0.85870(14) 0.60784(13) 0.0287(3) Uani 1 1 d . . . . .
H3 H 0.438365 0.848135 0.571430 0.034 Uiso 1 1 calc R U . . .
C24 C 0.49286(16) 0.85126(13) 0.17315(14) 0.0274(3) Uani 1 1 d . . . . .
H24 H 0.398514 0.884329 0.182018 0.033 Uiso 1 1 calc R U . . .
C1 C 0.30148(15) 0.63236(13) 0.55729(13) 0.0261(3) Uani 1 1 d . . . . .
H1A H 0.232078 0.559413 0.617349 0.031 Uiso 1 1 calc R U . . .
H1B H 0.398970 0.616794 0.561410 0.031 Uiso 1 1 calc R U . . .
C12 C 0.18572(15) 0.75190(15) 0.00462(14) 0.0298(3) Uani 1 1 d . . . . .
H12 H 0.209025 0.823604 -0.067234 0.036 Uiso 1 1 calc R U . . .
C20 C 0.63989(15) 0.68871(13) 0.23468(17) 0.0337(3) Uani 1 1 d . . . . .
H20 H 0.646866 0.608789 0.287005 0.040 Uiso 1 1 calc R U . . .
C14 C 0.26750(15) 0.35578(13) 0.42883(15) 0.0293(3) Uani 1 1 d . . . . .
H14 H 0.208136 0.370200 0.521816 0.035 Uiso 1 1 calc R U . . .
C10 C 0.11947(15) 0.52746(14) 0.08384(15) 0.0313(3) Uani 1 1 d . . . . .
H10 H 0.098285 0.442978 0.069917 0.038 Uiso 1 1 calc R U . . .
C11 C 0.15867(15) 0.63135(15) -0.02214(14) 0.0323(3) Uani 1 1 d . . . . .
H11 H 0.166616 0.619664 -0.110678 0.039 Uiso 1 1 calc R U . . .
C18 C 0.44118(15) 0.43346(14) 0.19668(15) 0.0299(3) Uani 1 1 d . . . . .
H18 H 0.501821 0.501725 0.129065 0.036 Uiso 1 1 calc R U . . .
C4 C 0.27022(17) 0.97354(15) 0.65739(14) 0.0336(3) Uani 1 1 d . . . . .
H4 H 0.331630 1.042904 0.655763 0.040 Uiso 1 1 calc R U . . .
C6 C 0.03278(16) 0.88190(16) 0.70937(15) 0.0364(3) Uani 1 1 d . . . . .
H6 H -0.072774 0.890767 0.744922 0.044 Uiso 1 1 calc R U . . .
C22 C 0.76131(17) 0.87488(15) 0.06818(14) 0.0373(4) Uani 1 1 d . . . . .
H22 H 0.850198 0.922712 0.005835 0.045 Uiso 1 1 calc R U . . .
C23 C 0.62313(19) 0.92164(15) 0.08287(15) 0.0374(4) Uani 1 1 d . . . . .
H23 H 0.617012 1.002228 0.031092 0.045 Uiso 1 1 calc R U . . .
C21 C 0.76978(16) 0.75806(15) 0.14466(18) 0.0394(4) Uani 1 1 d . . . . .
H21 H 0.864505 0.725601 0.135345 0.047 Uiso 1 1 calc R U . . .
C5 C 0.11641(18) 0.98616(16) 0.70952(14) 0.0359(3) Uani 1 1 d . . . . .
H5 H 0.069725 1.064034 0.744317 0.043 Uiso 1 1 calc R U . . .
C15 C 0.26783(18) 0.23213(14) 0.39139(18) 0.0386(4) Uani 1 1 d . . . . .
H15 H 0.208291 0.163040 0.458525 0.046 Uiso 1 1 calc R U . . .
C17 C 0.44170(16) 0.30961(15) 0.15921(18) 0.0387(4) Uani 1 1 d . . . . .
H17 H 0.501834 0.293937 0.066791 0.046 Uiso 1 1 calc R U . . .
C16 C 0.35435(17) 0.20924(15) 0.2570(2) 0.0410(4) Uani 1 1 d . . . . .
H16 H 0.353926 0.124642 0.231613 0.049 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 C19 1.8718(13) . ?
Si1 C13 1.8751(13) . ?
Si1 C7 1.8941(13) . ?
Si1 C1 1.8905(13) . ?
N2 C8 1.3458(16) . ?
N2 C12 1.3433(17) . ?
N1 C2 1.3446(17) . ?
N1 C6 1.337(2) . ?
C8 C9 1.3966(18) . ?
C8 C7 1.5024(17) . ?
C19 C24 1.3921(18) . ?
C19 C20 1.3999(18) . ?
C2 C3 1.3950(19) . ?
C2 C1 1.4946(19) . ?
C13 C14 1.4022(18) . ?
C13 C18 1.3965(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.3787(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.379(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.391(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C11 1.375(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(2) . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.390(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.383(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(2) . ?
C22 C21 1.384(2) . ?
C23 H23 0.9500 . ?
C21 H21 0.9500 . ?
C5 H5 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.380(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.384(2) . ?
C16 H16 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
C19 Si1 C13 109.16(6) . . ?
C19 Si1 C7 111.74(6) . . ?
C19 Si1 C1 109.99(6) . . ?
C13 Si1 C7 107.96(6) . . ?
C13 Si1 C1 109.28(6) . . ?
C1 Si1 C7 108.66(6) . . ?
C12 N2 C8 117.29(11) . . ?
C6 N1 C2 117.36(12) . . ?
N2 C8 C9 121.76(11) . . ?
N2 C8 C7 117.13(11) . . ?
C9 C8 C7 121.05(11) . . ?
C24 C19 Si1 123.62(10) . . ?
C24 C19 C20 117.37(12) . . ?
C20 C19 Si1 119.01(10) . . ?
N1 C2 C3 122.05(13) . . ?
N1 C2 C1 115.89(12) . . ?
C3 C2 C1 122.05(12) . . ?
C14 C13 Si1 121.01(10) . . ?
C18 C13 Si1 120.75(10) . . ?
C18 C13 C14 117.54(12) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.60(12) . . ?
C10 C9 H9 120.2 . . ?
Si1 C7 H7A 108.9 . . ?
Si1 C7 H7B 108.9 . . ?
C8 C7 Si1 113.40(9) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.40(13) . . ?
C4 C3 H3 120.3 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.12(13) . . ?
C23 C24 H24 119.4 . . ?
Si1 C1 H1A 109.1 . . ?
Si1 C1 H1B 109.1 . . ?
C2 C1 Si1 112.67(8) . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N2 C12 H12 117.8 . . ?
N2 C12 C11 124.38(12) . . ?
C11 C12 H12 117.8 . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.74(13) . . ?
C21 C20 H20 119.1 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.02(14) . . ?
C15 C14 H14 119.5 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.86(13) . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 118.03(12) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.44(13) . . ?
C17 C18 H18 119.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.97(13) . . ?
C5 C4 H4 120.5 . . ?
N1 C6 H6 117.9 . . ?
N1 C6 C5 124.29(14) . . ?
C5 C6 H6 117.9 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.73(13) . . ?
C21 C22 H22 120.1 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.27(13) . . ?
C22 C23 H23 119.9 . . ?
C20 C21 C22 119.77(14) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 117.92(14) . . ?
C6 C5 H5 121.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.24(14) . . ?
C16 C15 H15 119.9 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.79(15) . . ?
C16 C17 H17 120.1 . . ?
C15 C16 C17 119.96(14) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?

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 C19 C24 C23 -179.49(10) . . . . ?
Si1 C19 C20 C21 179.24(12) . . . . ?
Si1 C13 C14 C15 169.31(10) . . . . ?
Si1 C13 C18 C17 -169.43(11) . . . . ?
N2 C8 C9 C10 2.87(19) . . . . ?
N2 C8 C7 Si1 -101.64(11) . . . . ?
N2 C12 C11 C10 2.2(2) . . . . ?
N1 C2 C3 C4 -0.06(19) . . . . ?
N1 C2 C1 Si1 83.41(12) . . . . ?
N1 C6 C5 C4 0.2(2) . . . . ?
C8 N2 C12 C11 -0.81(19) . . . . ?
C8 C9 C10 C11 -1.4(2) . . . . ?
C19 Si1 C13 C14 160.64(10) . . . . ?
C19 Si1 C13 C18 -29.18(12) . . . . ?
C19 Si1 C7 C8 71.62(10) . . . . ?
C19 Si1 C1 C2 75.63(10) . . . . ?
C19 C24 C23 C22 0.3(2) . . . . ?
C19 C20 C21 C22 0.3(2) . . . . ?
C2 N1 C6 C5 -0.4(2) . . . . ?
C2 C3 C4 C5 -0.14(19) . . . . ?
C13 Si1 C19 C24 127.76(11) . . . . ?
C13 Si1 C19 C20 -52.02(12) . . . . ?
C13 Si1 C7 C8 -48.43(10) . . . . ?
C13 Si1 C1 C2 -164.55(9) . . . . ?
C13 C14 C15 C16 0.5(2) . . . . ?
C13 C18 C17 C16 -0.3(2) . . . . ?
C9 C8 C7 Si1 75.65(13) . . . . ?
C9 C10 C11 C12 -1.0(2) . . . . ?
C7 Si1 C19 C24 8.42(13) . . . . ?
C7 Si1 C19 C20 -171.36(10) . . . . ?
C7 Si1 C13 C14 -77.70(11) . . . . ?
C7 Si1 C13 C18 92.47(11) . . . . ?
C7 Si1 C1 C2 -46.97(11) . . . . ?
C7 C8 C9 C10 -174.29(12) . . . . ?
C3 C2 C1 Si1 -95.58(13) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C24 C19 C20 C21 -0.6(2) . . . . ?
C1 Si1 C19 C24 -112.34(11) . . . . ?
C1 Si1 C19 C20 67.87(12) . . . . ?
C1 Si1 C13 C14 40.31(12) . . . . ?
C1 Si1 C13 C18 -149.51(10) . . . . ?
C1 Si1 C7 C8 -166.84(9) . . . . ?
C1 C2 C3 C4 178.87(12) . . . . ?
C12 N2 C8 C9 -1.77(18) . . . . ?
C12 N2 C8 C7 175.49(11) . . . . ?
C20 C19 C24 C23 0.3(2) . . . . ?
C14 C13 C18 C17 1.1(2) . . . . ?
C14 C15 C16 C17 0.3(2) . . . . ?
C18 C13 C14 C15 -1.17(19) . . . . ?
C18 C17 C16 C15 -0.4(2) . . . . ?
C6 N1 C2 C3 0.30(18) . . . . ?
C6 N1 C2 C1 -178.69(11) . . . . ?
C23 C22 C21 C20 0.3(2) . . . . ?
C21 C22 C23 C24 -0.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.970
_oxdiff_exptl_absorpt_empirical_full_min 0.686
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_compound_source        Pentane
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rx17dcm_ap_non_abs
_database_code_depnum_ccdc_archive 'CCDC 2018220'
loop_
_audit_author_name
_audit_author_address
'Jonathan O. Bauer' 'University of Regensburg'
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_audit_creation_date             2019-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H44 Cl2 Li2 N4 Si2, 2(C2 H3 N)'
_chemical_formula_sum            'C52 H50 Cl2 Li2 N6 Si2'
_chemical_formula_weight         899.94
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C52H50Cl2Li2N6Si2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.9867(2)
_cell_length_b                   11.6858(3)
_cell_length_c                   12.4491(3)
_cell_angle_alpha                77.799(2)
_cell_angle_beta                 74.843(2)
_cell_angle_gamma                78.754(2)
_cell_volume                     1219.77(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13069
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      31.6780
_cell_measurement_theta_min      3.7150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             472
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 -7 -3 0.1336
-10 -5 6 0.1257
-1 0 17 0.0876
12 7 5 0.1734
10 5 -5 0.1690
0 -1 -17 0.1002
-12 -7 -1 0.1247
-1 -16 -1 0.0746
1 16 1 0.0627
-5 14 1 0.0978
8 14 1 0.1005
0 -11 -14 0.1066
0 12 14 0.0885
-1 -12 8 0.0822
1 12 -8 0.0814
-5 10 -10 0.1218
2 -15 -1 0.1018

_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.138
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
-12.2008 -6.7385 -2.6018 -0.0270 -0.0983 0.9948
-9.9097 -5.1122 5.9996 0.0869 0.3762 0.9225
-0.6881 0.3609 16.5080 0.2218 0.9306 0.2912
12.3146 6.9196 5.2838 0.0629 0.2486 -0.9666
10.4112 5.4379 -4.7969 -0.0711 -0.3105 -0.9479
0.2059 -0.6324 -16.7258 -0.2244 -0.9410 -0.2535
-11.7937 -7.2739 -0.8329 0.0464 -0.0090 0.9989
-0.9988 -16.2403 -1.1602 0.9209 -0.2198 0.3220
1.1326 16.2548 1.1649 -0.9174 0.2189 -0.3323
-5.0074 14.0103 1.0036 -0.9811 0.2450 0.1667
8.0077 14.0196 1.0053 -0.5676 0.1226 -0.8191
0.0015 -10.9994 -14.0009 0.4329 -0.8921 -0.0293
-0.0016 12.0005 14.0012 -0.4928 0.9023 0.0131
-1.0000 -12.0203 7.9946 0.8156 0.3335 0.3894
1.0000 12.0203 -7.9946 -0.8156 -0.3335 -0.3894
-5.0068 10.0157 -9.9956 -0.9189 -0.4087 0.0684
2.0040 -15.0135 -1.0043 0.9456 -0.2269 0.0770

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28897
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.457
_diffrn_reflns_theta_min         3.441
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00   2.00   1.00   40.00    --  -18.40 127.00 152.03   79
  2  ω    -94.00   8.00   1.00   40.00    --  -18.40 -38.00-120.00  102
  3  ω    -97.00  15.00   1.00   40.00    --  -18.40 -77.00  30.00  112
  4  ω    -52.00  60.00   1.00   40.00    --  -18.40  77.00  30.00  112
  5  ω    -92.00  11.00   1.00   40.00    --  -18.40 -57.00 150.00  103
  6  ω    -54.00  50.00   1.00   40.00    --   19.96 -57.00 -90.00  104
  7  ω     -4.00  62.00   1.00   40.00    --   19.96 -99.00 150.00   66
  8  ω    -65.00 -16.00   1.00   40.00    --  -18.40 107.00 -56.00   49
  9  ω    -96.00 -16.00   1.00   40.00    --  -18.40 155.00  24.65   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0318170000
_diffrn_orient_matrix_UB_12      -0.0598082000
_diffrn_orient_matrix_UB_13      0.0160680000
_diffrn_orient_matrix_UB_21      -0.0094250000
_diffrn_orient_matrix_UB_22      0.0101277000
_diffrn_orient_matrix_UB_23      0.0557595000
_diffrn_orient_matrix_UB_31      -0.0757343000
_diffrn_orient_matrix_UB_32      -0.0162296000
_diffrn_orient_matrix_UB_33      0.0148347000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.916
_reflns_number_gt                13734
_reflns_number_total             15510
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_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     579
_refine_ls_number_reflns         15510
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.020
_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)+(0.0372P)²+0.1453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0850
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C6(H6A,H6B), C36(H36A,H36B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C28(H28), C8(H8), C48(H48), C9(H9), C44(H44), C10(H10), C25(H25),
 C34(H34), C22(H22), C42(H42), C18(H18), C17(H17), C24(H24), C20(H20), C16(H16),
  C31(H31), C1(H1), C23(H23), C15(H15), C2(H2), C27(H27), C21(H21), C4(H4),
 C47(H47), C40(H40), C45(H45), C38(H38), C14(H14), C41(H41), C39(H39), C26(H26),
  C46(H46), C32(H32), C33(H33), C3(H3)
2.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.47596(5) 0.53212(5) 0.35574(4) 0.01932(11) Uani 1 1 d . . . . .
Cl2 Cl 0.22714(6) 0.43990(5) 0.63386(4) 0.02085(12) Uani 1 1 d . . . . .
Si1 Si 0.74539(6) 0.25597(5) 0.75353(5) 0.01553(12) Uani 1 1 d . . . . .
Si2 Si -0.06499(6) 0.70109(5) 0.24130(5) 0.01505(12) Uani 1 1 d . . . . .
N1 N 0.5915(2) 0.52326(18) 0.61654(17) 0.0193(4) Uani 1 1 d . . . . .
N2 N 0.5834(2) 0.25331(18) 0.52672(17) 0.0185(4) Uani 1 1 d . . . . .
N3 N 0.1151(2) 0.44125(19) 0.38006(19) 0.0220(4) Uani 1 1 d . . . . .
N4 N 0.1121(2) 0.71958(18) 0.45658(17) 0.0185(4) Uani 1 1 d . . . . .
C19 C 0.9032(3) 0.1267(2) 0.76578(19) 0.0189(4) Uani 1 1 d . . . . .
C11 C 0.5921(2) 0.1695(2) 0.6187(2) 0.0173(4) Uani 1 1 d . . . . .
C29 C -0.0211(3) 0.4604(2) 0.34840(19) 0.0173(4) Uani 1 1 d . . . . .
C12 C 0.5679(3) 0.2107(2) 0.72883(19) 0.0174(4) Uani 1 1 d . . . . .
H12A H 0.532814 0.146437 0.790849 0.021 Uiso 1 1 calc R . . . .
H12B H 0.483031 0.279032 0.732664 0.021 Uiso 1 1 calc R . . . .
C7 C 0.6075(3) 0.2176(2) 0.4271(2) 0.0208(5) Uani 1 1 d . . . . .
H7 H 0.602355 0.276582 0.362103 0.025 Uiso 1 1 calc R . . . .
C51 C 0.5050(3) 0.8358(3) -0.0341(3) 0.0337(6) Uani 1 1 d . . . . .
C28 C -0.0675(3) 0.3742(2) 0.3069(2) 0.0265(5) Uani 1 1 d . . . . .
H28 H -0.163447 0.389601 0.284123 0.032 Uiso 1 1 calc R . . . .
C8 C 0.6394(3) 0.1004(2) 0.4133(2) 0.0252(5) Uani 1 1 d . . . . .
H8 H 0.655336 0.079356 0.341099 0.030 Uiso 1 1 calc R . . . .
C35 C 0.0882(2) 0.8002(2) 0.3659(2) 0.0169(4) Uani 1 1 d . . . . .
C37 C -0.0098(3) 0.6475(2) 0.10266(19) 0.0173(4) Uani 1 1 d . . . . .
C48 C -0.3807(3) 0.8084(2) 0.3212(2) 0.0220(4) Uani 1 1 d . . . . .
H48 H -0.384512 0.745250 0.383543 0.026 Uiso 1 1 calc R . . . .
C5 C 0.7287(3) 0.4966(2) 0.64774(19) 0.0182(5) Uani 1 1 d . . . . .
C9 C 0.6475(3) 0.0149(2) 0.5077(2) 0.0279(6) Uani 1 1 d . . . . .
H9 H 0.668636 -0.066711 0.501674 0.033 Uiso 1 1 calc R . . . .
C6 C 0.8195(3) 0.3765(2) 0.6361(2) 0.0185(5) Uani 1 1 d . . . . .
H6A H 0.929799 0.378289 0.634180 0.022 Uiso 1 1 calc R . . . .
H6B H 0.815762 0.357156 0.563208 0.022 Uiso 1 1 calc R . . . .
C36 C 0.1105(3) 0.7563(2) 0.2573(2) 0.0183(4) Uani 1 1 d . . . . .
H36A H 0.199645 0.691228 0.251587 0.022 Uiso 1 1 calc R . . . .
H36B H 0.137949 0.821261 0.193744 0.022 Uiso 1 1 calc R . . . .
C44 C -0.2374(3) 0.9161(2) 0.15251(19) 0.0226(4) Uani 1 1 d . . . . .
H44 H -0.142342 0.927852 0.098921 0.027 Uiso 1 1 calc R . . . .
C10 C 0.6244(3) 0.0494(2) 0.6115(2) 0.0237(5) Uani 1 1 d . . . . .
H10 H 0.630452 -0.008335 0.677135 0.028 Uiso 1 1 calc R . . . .
C30 C -0.1231(3) 0.5769(2) 0.3601(2) 0.0181(4) Uani 1 1 d . . . . .
H30A H -0.120942 0.599083 0.432106 0.022 Uiso 1 1 calc R . . . .
H30B H -0.231745 0.567541 0.364306 0.022 Uiso 1 1 calc R . . . .
C25 C 0.2047(3) 0.3356(2) 0.3720(3) 0.0320(6) Uani 1 1 d . . . . .
H25 H 0.300822 0.321699 0.394318 0.038 Uiso 1 1 calc R . . . .
C13 C 0.6823(3) 0.3090(2) 0.89310(19) 0.0179(4) Uani 1 1 d . . . . .
C43 C -0.2395(3) 0.8200(2) 0.24094(19) 0.0172(4) Uani 1 1 d . . . . .
C34 C 0.0440(3) 0.9206(2) 0.3716(2) 0.0236(5) Uani 1 1 d . . . . .
H34 H 0.026172 0.975773 0.306628 0.028 Uiso 1 1 calc R . . . .
C22 C 1.1356(3) -0.0606(2) 0.8179(2) 0.0293(5) Uani 1 1 d . . . . .
H22 H 1.214252 -0.123156 0.836876 0.035 Uiso 1 1 calc R . . . .
C42 C 0.1312(3) 0.6630(2) 0.02506(19) 0.0225(4) Uani 1 1 d . . . . .
H42 H 0.203212 0.701975 0.042482 0.027 Uiso 1 1 calc R . . . .
C18 C 0.7651(3) 0.2644(2) 0.97780(19) 0.0220(4) Uani 1 1 d . . . . .
H18 H 0.856985 0.208579 0.963125 0.026 Uiso 1 1 calc R . . . .
C17 C 0.7161(3) 0.2999(2) 1.0825(2) 0.0286(5) Uani 1 1 d . . . . .
H17 H 0.774663 0.268612 1.138261 0.034 Uiso 1 1 calc R . . . .
C24 C 0.8656(3) 0.0175(2) 0.82936(19) 0.0223(4) Uani 1 1 d . . . . .
H24 H 0.759118 0.006983 0.855623 0.027 Uiso 1 1 calc R . . . .
C20 C 1.0616(3) 0.1384(2) 0.7272(2) 0.0277(5) Uani 1 1 d . . . . .
H20 H 1.091337 0.210596 0.682827 0.033 Uiso 1 1 calc R . . . .
C16 C 0.5829(3) 0.3802(2) 1.1059(2) 0.0280(5) Uani 1 1 d . . . . .
H16 H 0.549113 0.404152 1.177849 0.034 Uiso 1 1 calc R . . . .
C31 C 0.0932(3) 0.7582(2) 0.5544(2) 0.0237(5) Uani 1 1 d . . . . .
H31 H 0.109401 0.701611 0.618876 0.028 Uiso 1 1 calc R . . . .
C1 C 0.5069(3) 0.6300(2) 0.6302(2) 0.0250(5) Uani 1 1 d . . . . .
H1 H 0.410560 0.649652 0.607732 0.030 Uiso 1 1 calc R . . . .
C23 C 0.9800(3) -0.0754(2) 0.8548(2) 0.0255(5) Uani 1 1 d . . . . .
H23 H 0.951876 -0.148824 0.897348 0.031 Uiso 1 1 calc R . . . .
C15 C 0.4984(3) 0.4261(2) 1.0239(2) 0.0289(5) Uani 1 1 d . . . . .
H15 H 0.406404 0.481511 1.039653 0.035 Uiso 1 1 calc R . . . .
C2 C 0.5524(3) 0.7125(2) 0.6749(3) 0.0299(6) Uani 1 1 d . . . . .
H2 H 0.488385 0.786418 0.683845 0.036 Uiso 1 1 calc R . . . .
C27 C 0.0267(4) 0.2671(2) 0.2994(3) 0.0349(6) Uani 1 1 d . . . . .
H27 H -0.003418 0.207809 0.271052 0.042 Uiso 1 1 calc R . . . .
C21 C 1.1761(3) 0.0446(2) 0.7537(2) 0.0320(6) Uani 1 1 d . . . . .
H21 H 1.283024 0.053594 0.727048 0.038 Uiso 1 1 calc R . . . .
C4 C 0.7829(3) 0.5761(2) 0.6919(2) 0.0249(5) Uani 1 1 d . . . . .
H4 H 0.880783 0.555724 0.712086 0.030 Uiso 1 1 calc R . . . .
N6 N 0.4975(4) 0.9013(3) -0.1129(3) 0.0686(10) Uani 1 1 d . . . . .
C47 C -0.5153(3) 0.8884(2) 0.3106(2) 0.0288(5) Uani 1 1 d . . . . .
H47 H -0.609717 0.879723 0.365842 0.035 Uiso 1 1 calc R . . . .
C40 C 0.0649(3) 0.5675(2) -0.1054(2) 0.0322(6) Uani 1 1 d . . . . .
H40 H 0.090187 0.540903 -0.175967 0.039 Uiso 1 1 calc R . . . .
C45 C -0.3729(3) 0.9952(2) 0.1416(2) 0.0287(5) Uani 1 1 d . . . . .
H45 H -0.369921 1.059437 0.080330 0.034 Uiso 1 1 calc R . . . .
C38 C -0.1119(3) 0.5896(2) 0.0724(2) 0.0252(5) Uani 1 1 d . . . . .
H38 H -0.208105 0.576497 0.123980 0.030 Uiso 1 1 calc R . . . .
C14 C 0.5479(3) 0.3912(2) 0.91882(19) 0.0236(5) Uani 1 1 d . . . . .
H14 H 0.489297 0.423754 0.863197 0.028 Uiso 1 1 calc R . . . .
C41 C 0.1683(3) 0.6222(2) -0.0777(2) 0.0286(5) Uani 1 1 d . . . . .
H41 H 0.265678 0.632449 -0.128753 0.034 Uiso 1 1 calc R . . . .
C39 C -0.0765(3) 0.5510(2) -0.0303(2) 0.0334(6) Uani 1 1 d . . . . .
H39 H -0.148599 0.513388 -0.049204 0.040 Uiso 1 1 calc R . . . .
C26 C 0.1652(3) 0.2463(3) 0.3332(3) 0.0360(7) Uani 1 1 d . . . . .
H26 H 0.231503 0.172547 0.329886 0.043 Uiso 1 1 calc R . . . .
C46 C -0.5116(3) 0.9800(2) 0.2201(2) 0.0313(6) Uani 1 1 d . . . . .
H46 H -0.604248 1.032678 0.211636 0.038 Uiso 1 1 calc R . . . .
C32 C 0.0514(3) 0.8760(3) 0.5657(2) 0.0293(6) Uani 1 1 d . . . . .
H32 H 0.040000 0.899766 0.636208 0.035 Uiso 1 1 calc R . . . .
C52 C 0.5153(4) 0.7505(3) 0.0673(3) 0.0412(7) Uani 1 1 d . . . . .
H52A H 0.525120 0.670418 0.051286 0.062 Uiso 1 1 calc GR . . . .
H52B H 0.420986 0.765576 0.126327 0.062 Uiso 1 1 calc GR . . . .
H52C H 0.606741 0.757634 0.093005 0.062 Uiso 1 1 calc GR . . . .
C33 C 0.0265(3) 0.9583(2) 0.4723(2) 0.0290(6) Uani 1 1 d . . . . .
H33 H -0.002368 1.039997 0.477507 0.035 Uiso 1 1 calc R . . . .
C3 C 0.6942(3) 0.6847(3) 0.7064(2) 0.0306(6) Uani 1 1 d . . . . .
H3 H 0.729391 0.739304 0.737349 0.037 Uiso 1 1 calc R . . . .
C50 C 0.1977(5) 0.2481(3) 0.9623(4) 0.0621(10) Uani 1 1 d . . . . .
H50A H 0.190525 0.248352 0.885031 0.093 Uiso 1 1 calc GR . . . .
H50B H 0.304823 0.254459 0.962343 0.093 Uiso 1 1 calc GR . . . .
H50C H 0.126712 0.315361 0.991385 0.093 Uiso 1 1 calc GR . . . .
N5 N 0.1191(5) 0.0552(3) 1.0882(3) 0.0679(9) Uani 1 1 d . . . . .
C49 C 0.1552(4) 0.1393(3) 1.0331(3) 0.0388(7) Uani 1 1 d . . . . .
Li1 Li 0.4912(5) 0.4284(4) 0.5377(4) 0.0217(8) Uani 1 1 d . . . . .
Li2 Li 0.2111(5) 0.5435(4) 0.4522(4) 0.0224(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Li1 2.357(4) . ?
Cl1 Li2 2.361(4) . ?
Cl2 Li1 2.354(4) . ?
Cl2 Li2 2.355(4) . ?
Si1 C19 1.870(2) . ?
Si1 C12 1.890(2) . ?
Si1 C6 1.884(2) . ?
Si1 C13 1.878(2) . ?
Si2 C37 1.872(2) . ?
Si2 C36 1.886(2) . ?
Si2 C30 1.884(2) . ?
Si2 C43 1.882(2) . ?
N1 C5 1.348(3) . ?
N1 C1 1.347(3) . ?
N1 Li1 2.078(5) . ?
N2 C11 1.349(3) . ?
N2 C7 1.342(3) . ?
N2 Li1 2.071(5) . ?
N3 C29 1.346(3) . ?
N3 C25 1.344(3) . ?
N3 Li2 2.059(5) . ?
N4 C35 1.344(3) . ?
N4 C31 1.345(3) . ?
N4 Li2 2.082(5) . ?
C19 C24 1.404(3) . ?
C19 C20 1.402(3) . ?
C11 C12 1.497(3) . ?
C11 C10 1.394(3) . ?
C29 C28 1.397(3) . ?
C29 C30 1.497(3) . ?
C7 C8 1.381(4) . ?
C51 N6 1.118(4) . ?
C51 C52 1.446(4) . ?
C28 C27 1.374(4) . ?
C8 C9 1.381(4) . ?
C35 C36 1.498(3) . ?
C35 C34 1.397(3) . ?
C37 C42 1.396(3) . ?
C37 C38 1.404(3) . ?
C48 C43 1.405(3) . ?
C48 C47 1.394(3) . ?
C5 C6 1.495(3) . ?
C5 C4 1.392(3) . ?
C9 C10 1.386(4) . ?
C44 C43 1.396(3) . ?
C44 C45 1.396(3) . ?
C25 C26 1.376(4) . ?
C13 C18 1.402(3) . ?
C13 C14 1.399(3) . ?
C34 C33 1.377(4) . ?
C22 C23 1.386(4) . ?
C22 C21 1.374(4) . ?
C42 C41 1.395(3) . ?
C18 C17 1.386(3) . ?
C17 C16 1.376(4) . ?
C24 C23 1.389(3) . ?
C20 C21 1.398(4) . ?
C16 C15 1.386(4) . ?
C31 C32 1.381(4) . ?
C1 C2 1.380(4) . ?
C15 C14 1.387(3) . ?
C2 C3 1.389(4) . ?
C27 C26 1.378(4) . ?
C4 C3 1.380(4) . ?
C47 C46 1.378(4) . ?
C40 C41 1.373(4) . ?
C40 C39 1.388(4) . ?
C45 C46 1.384(4) . ?
C38 C39 1.383(3) . ?
C32 C33 1.381(4) . ?
C50 C49 1.442(5) . ?
N5 C49 1.124(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Li1 Cl1 Li2 77.66(14) . . ?
Li1 Cl2 Li2 77.84(14) . . ?
C19 Si1 C12 111.31(11) . . ?
C19 Si1 C6 110.18(11) . . ?
C19 Si1 C13 107.40(10) . . ?
C6 Si1 C12 110.29(10) . . ?
C13 Si1 C12 106.44(10) . . ?
C13 Si1 C6 111.13(11) . . ?
C37 Si2 C36 107.18(10) . . ?
C37 Si2 C30 110.20(11) . . ?
C37 Si2 C43 108.41(10) . . ?
C30 Si2 C36 110.67(11) . . ?
C43 Si2 C36 112.77(10) . . ?
C43 Si2 C30 107.59(10) . . ?
C5 N1 Li1 129.8(2) . . ?
C1 N1 C5 117.7(2) . . ?
C1 N1 Li1 112.3(2) . . ?
C11 N2 Li1 122.5(2) . . ?
C7 N2 C11 117.9(2) . . ?
C7 N2 Li1 118.3(2) . . ?
C29 N3 Li2 131.1(2) . . ?
C25 N3 C29 117.9(2) . . ?
C25 N3 Li2 110.9(2) . . ?
C35 N4 C31 117.9(2) . . ?
C35 N4 Li2 124.8(2) . . ?
C31 N4 Li2 116.5(2) . . ?
C24 C19 Si1 119.70(17) . . ?
C20 C19 Si1 122.14(18) . . ?
C20 C19 C24 117.5(2) . . ?
N2 C11 C12 117.3(2) . . ?
N2 C11 C10 121.4(2) . . ?
C10 C11 C12 121.3(2) . . ?
N3 C29 C28 121.3(2) . . ?
N3 C29 C30 118.0(2) . . ?
C28 C29 C30 120.7(2) . . ?
C11 C12 Si1 114.99(15) . . ?
N2 C7 C8 124.0(2) . . ?
N6 C51 C52 179.6(4) . . ?
C27 C28 C29 119.5(2) . . ?
C9 C8 C7 118.0(2) . . ?
N4 C35 C36 117.5(2) . . ?
N4 C35 C34 121.9(2) . . ?
C34 C35 C36 120.7(2) . . ?
C42 C37 Si2 122.62(18) . . ?
C42 C37 C38 117.0(2) . . ?
C38 C37 Si2 120.34(17) . . ?
C47 C48 C43 120.9(2) . . ?
N1 C5 C6 117.5(2) . . ?
N1 C5 C4 121.7(2) . . ?
C4 C5 C6 120.8(2) . . ?
C8 C9 C10 119.2(2) . . ?
C5 C6 Si1 113.56(15) . . ?
C35 C36 Si2 114.46(15) . . ?
C43 C44 C45 121.0(2) . . ?
C9 C10 C11 119.5(2) . . ?
C29 C30 Si2 114.13(16) . . ?
N3 C25 C26 123.8(3) . . ?
C18 C13 Si1 121.17(18) . . ?
C14 C13 Si1 121.74(18) . . ?
C14 C13 C18 117.0(2) . . ?
C48 C43 Si2 121.47(18) . . ?
C44 C43 Si2 120.27(17) . . ?
C44 C43 C48 117.8(2) . . ?
C33 C34 C35 119.3(2) . . ?
C21 C22 C23 120.0(2) . . ?
C41 C42 C37 121.1(2) . . ?
C17 C18 C13 121.5(2) . . ?
C16 C17 C18 120.3(2) . . ?
C23 C24 C19 121.6(2) . . ?
C21 C20 C19 120.5(2) . . ?
C17 C16 C15 119.5(2) . . ?
N4 C31 C32 123.3(2) . . ?
N1 C1 C2 123.7(2) . . ?
C22 C23 C24 119.7(2) . . ?
C16 C15 C14 120.2(2) . . ?
C1 C2 C3 118.3(3) . . ?
C28 C27 C26 119.4(3) . . ?
C22 C21 C20 120.7(2) . . ?
C3 C4 C5 119.9(2) . . ?
C46 C47 C48 120.1(2) . . ?
C41 C40 C39 119.9(2) . . ?
C46 C45 C44 120.1(2) . . ?
C39 C38 C37 121.9(2) . . ?
C15 C14 C13 121.3(2) . . ?
C40 C41 C42 120.5(2) . . ?
C38 C39 C40 119.6(2) . . ?
C25 C26 C27 118.1(3) . . ?
C47 C46 C45 120.0(2) . . ?
C33 C32 C31 118.5(2) . . ?
C34 C33 C32 119.1(2) . . ?
C4 C3 C2 118.7(2) . . ?
N5 C49 C50 178.7(4) . . ?
Cl2 Li1 Cl1 102.33(16) . . ?
N1 Li1 Cl1 109.92(19) . . ?
N1 Li1 Cl2 105.67(19) . . ?
N2 Li1 Cl1 108.84(19) . . ?
N2 Li1 Cl2 109.32(18) . . ?
N2 Li1 N1 119.4(2) . . ?
Cl2 Li2 Cl1 102.16(16) . . ?
N3 Li2 Cl1 105.60(19) . . ?
N3 Li2 Cl2 107.08(19) . . ?
N3 Li2 N4 119.1(2) . . ?
N4 Li2 Cl1 110.10(19) . . ?
N4 Li2 Cl2 111.33(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 1.165
_oxdiff_exptl_absorpt_empirical_full_min 0.827
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/Tetrahydrofuran'
####################################################################### 
# 
# 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_rx_318_mp_abs_ana
_database_code_depnum_ccdc_archive 'CCDC 2018219'
loop_
_audit_author_name
_audit_author_address
'Jonathan O. Bauer' 'University of Regensburg'
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_audit_creation_date             2020-07-16
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H44 F12 Li2 N4 P2 Si2, 0.7(C1 H2 Cl2)'
_chemical_formula_sum            'C48.70 H45.40 Cl1.40 F12 Li2 N4 P2 Si2'
_chemical_formula_weight         1096.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         C48.6H45.1Cl1.1F12Li2N4P2Si2
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'
Cl Cl 0.3639 0.7018 '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'
Li Li 0.0008 0.0003 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.57120(10)
_cell_length_b                   18.1992(2)
_cell_length_c                   27.2894(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.7840(10)
_cell_angle_gamma                90
_cell_volume                     5157.42(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12030
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      71.5640
_cell_measurement_theta_min      4.0830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.600
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.76a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2246
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -8 13 0.1363
2 10 5 0.2815
2 9 9 0.2951
1 1 17 0.2900
-2 -11 -4 0.2826
-1 -1 -17 0.2134
0 4 -17 0.1594
-6 1 12 0.0514
6 0 -12 0.0200
6 -5 -6 0.0903
-6 5 4 0.0902
1 7 -15 0.1213
7 1 -6 0.1192
3 10 -1 0.2493
0 -9 10 0.1354
3 -11 -1 0.1789
-5 7 11 0.1482
-6 4 9 0.0763

_exptl_crystal_size_max          0.634
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.082
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
-1.3552 -8.0065 12.9776 -0.0395 -0.1728 0.9842
2.2462 10.3950 4.9347 0.2250 0.9424 -0.2474
2.0349 8.8977 9.2458 0.2326 0.9722 0.0257
0.5058 0.6043 17.0804 0.1470 0.6084 0.7799
-2.2612 -10.5310 -4.3514 -0.2227 -0.9334 0.2813
-0.6316 -1.2338 -16.9208 -0.1570 -0.6503 -0.7433
0.4625 4.0476 -16.5221 -0.0595 -0.2410 -0.9687
-5.8913 0.9123 11.6532 -0.8164 0.2867 0.5013
5.7058 -0.2991 -12.4003 0.7783 -0.2730 -0.5654
6.2537 -4.5374 -5.5681 0.9420 -0.3326 -0.0447
-6.1829 5.0142 4.4984 -0.9425 0.3330 -0.0280
0.9192 6.6046 -14.6773 -0.0152 0.0087 -0.9998
6.7705 1.1318 -5.5506 0.9487 0.0763 -0.3069
3.4026 10.2513 -0.8196 0.3684 0.7764 -0.5114
0.3354 -9.3504 10.4400 0.2118 -0.3043 0.9287
2.6037 -10.9323 -1.2843 0.5069 -0.7347 0.4508
-4.6755 6.5826 10.5063 -0.7131 0.6762 0.1849
-5.9517 3.7846 9.4872 -0.8703 0.4149 0.2653

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18202
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.860
_diffrn_reflns_theta_min         4.096
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  27.00   1.00   11.00    --   40.72 -19.00 120.00   69
  2  ω    -42.00  27.00   1.00   11.00    --   40.72 -19.00  60.00   69
  3  ω    -40.00  23.00   1.00   11.00    --   40.72 -19.00-180.00   63
  4  ω     85.00 175.00   1.00   50.00    --  104.78  61.00 -90.00   90
  5  ω     80.00 177.00   1.00   50.00    --  104.78  77.00-180.00   97
  6  ω     76.00 157.00   1.00   50.00    --  104.78  45.00-120.00   81
  7  ω     37.00  83.00   1.00   50.00    --  104.78-111.00 150.00   46
  8  ω     30.00  82.00   1.00   50.00    --  104.78-111.00 120.00   52
  9  ω     26.00  71.00   1.00   50.00    --  104.78 -95.00-180.00   45
 10  ω     40.00  68.00   1.00   50.00    --  104.78 -61.00-150.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1460156000
_diffrn_orient_matrix_UB_12      -0.0121477000
_diffrn_orient_matrix_UB_13      0.0047128000
_diffrn_orient_matrix_UB_21      0.0261742000
_diffrn_orient_matrix_UB_22      0.0696348000
_diffrn_orient_matrix_UB_23      0.0323793000
_diffrn_orient_matrix_UB_31      0.0012031000
_diffrn_orient_matrix_UB_32      -0.0465033000
_diffrn_orient_matrix_UB_33      0.0472714000
_diffrn_radiation_monochromator  mirror
_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 Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8917
_reflns_number_total             9665
_reflns_odcompleteness_completeness 98.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         9665
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.022
_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)+(0.0453P)²+2.5924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0910
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C23A-C22 \\sim C23B-C22 \\sim C24B-C23B \\sim C23A-C24A \\sim C24A-C19 \\sim
C24B-C19
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C23B \\sim C23A \\sim C24B \\sim C24A: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.7A
4. Others
 Sof(H22A)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24B)=1-FVAR(1)
 Sof(H22)=Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=FVAR(1)
 Fixed Sof: Cl2(0.7) Cl1(0.7) C49(0.7) H49A(0.7) H49B(0.7)
5.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C36(H36A,H36B), C6(H6A,H6B), C30(H30A,H30B), C49(H49A,H49B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C14(H14), C2(H2), C38(H38), C48(H48),
 C42(H42), C8(H8), C9(H9), C20(H20), C3(H3), C25(H25), C15(H15), C34(H34),
 C46(H46), C18(H18), C31(H31), C28(H28), C39(H39), C44(H44), C26(H26), C41(H41),
  C21(H21), C47(H47), C40(H40), C27(H27), C16(H16), C32(H32), C33(H33),
 C22(H22), C22(H22A), C45(H45), C24A(H24A), C17(H17), C23A(H23A), C23B(H23B),
 C24B(H24B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.58166(4) 0.26429(2) 0.51853(2) 0.02385(9) Uani 1 1 d . . . . .
P2 P 0.74818(4) 0.16931(2) 0.36436(2) 0.02788(10) Uani 1 1 d . . . . .
Si2 Si 0.39951(4) 0.49272(2) 0.35690(2) 0.02154(9) Uani 1 1 d . . . . .
Si1 Si 0.98323(4) 0.09706(2) 0.62425(2) 0.02362(10) Uani 1 1 d . . . . .
Cl2 Cl 0.24068(6) 0.29815(3) 0.19399(2) 0.03584(13) Uani 0.7 1 d . . P . .
Cl1 Cl 0.42587(7) 0.20738(4) 0.26037(2) 0.04229(15) Uani 0.7 1 d . . P . .
F1 F 0.66071(9) 0.18883(5) 0.51276(4) 0.0346(2) Uani 1 1 d . . . . .
F3 F 0.50371(11) 0.33796(6) 0.52233(5) 0.0439(3) Uani 1 1 d . . . . .
F6 F 0.45961(10) 0.21645(6) 0.52192(5) 0.0441(3) Uani 1 1 d . . . . .
F2 F 0.53713(11) 0.26528(7) 0.45841(4) 0.0444(3) Uani 1 1 d . . . . .
F5 F 0.70594(10) 0.30986(6) 0.51243(5) 0.0446(3) Uani 1 1 d . . . . .
F4 F 0.62922(13) 0.26098(7) 0.57673(4) 0.0488(3) Uani 1 1 d . . . . .
F7 F 0.64796(11) 0.23694(7) 0.36384(5) 0.0498(3) Uani 1 1 d . . . . .
F8 F 0.79539(13) 0.18339(8) 0.42370(4) 0.0541(3) Uani 1 1 d . . . . .
F12 F 0.85211(12) 0.22782(7) 0.35493(5) 0.0523(3) Uani 1 1 d . . . . .
F10 F 0.69889(13) 0.15882(8) 0.30695(4) 0.0582(4) Uani 1 1 d . . . . .
N2 N 0.81380(13) 0.05347(7) 0.50898(5) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.97972(12) 0.22279(7) 0.52167(5) 0.0248(3) Uani 1 1 d . . . . .
N3 N 0.36790(13) 0.30046(7) 0.36373(5) 0.0291(3) Uani 1 1 d . . . . .
N4 N 0.66610(13) 0.39759(7) 0.40973(5) 0.0282(3) Uani 1 1 d . . . . .
C5 C 1.02364(14) 0.22622(8) 0.57122(6) 0.0250(3) Uani 1 1 d . . . . .
C43 C 0.49852(15) 0.56324(9) 0.33110(5) 0.0245(3) Uani 1 1 d . . . . .
C29 C 0.30846(15) 0.34705(9) 0.32865(6) 0.0269(3) Uani 1 1 d . . . . .
C11 C 0.89559(15) 0.00995(8) 0.53985(5) 0.0238(3) Uani 1 1 d . . . . .
C35 C 0.62160(15) 0.45888(9) 0.42838(6) 0.0262(3) Uani 1 1 d . . . . .
C12 C 1.01655(15) 0.04354(9) 0.56867(6) 0.0252(3) Uani 1 1 d . . . . .
H12A H 1.054475 0.076744 0.546565 0.030 Uiso 1 1 calc R U . . .
H12B H 1.079851 0.004249 0.580266 0.030 Uiso 1 1 calc R U . . .
C1 C 1.05263(16) 0.25266(9) 0.49129(6) 0.0285(3) Uani 1 1 d . . . . .
H1 H 1.021058 0.251227 0.456341 0.034 Uiso 1 1 calc R U . . .
C37 C 0.23537(15) 0.53039(8) 0.35820(6) 0.0242(3) Uani 1 1 d . . . . .
C36 C 0.47861(15) 0.46703(9) 0.42283(6) 0.0265(3) Uani 1 1 d . . . . .
H36A H 0.459491 0.505410 0.446105 0.032 Uiso 1 1 calc R U . . .
H36B H 0.441592 0.420180 0.432037 0.032 Uiso 1 1 calc R U . . .
C13 C 1.12811(15) 0.09989(9) 0.67574(6) 0.0266(3) Uani 1 1 d . . . . .
C4 C 1.14401(15) 0.25653(9) 0.59074(7) 0.0295(3) Uani 1 1 d . . . . .
H4 H 1.174753 0.256858 0.625756 0.035 Uiso 1 1 calc R U . . .
C7 C 0.70239(16) 0.02375(9) 0.48500(6) 0.0297(3) Uani 1 1 d . . . . .
H7 H 0.644645 0.054299 0.463100 0.036 Uiso 1 1 calc R U . . .
C6 C 0.93949(15) 0.19500(9) 0.60449(6) 0.0260(3) Uani 1 1 d . . . . .
H6A H 0.848772 0.196407 0.586794 0.031 Uiso 1 1 calc R U . . .
H6B H 0.946516 0.226141 0.634619 0.031 Uiso 1 1 calc R U . . .
C10 C 0.86656(16) -0.06393(9) 0.54695(6) 0.0286(3) Uani 1 1 d . . . . .
H10 H 0.925656 -0.093844 0.568785 0.034 Uiso 1 1 calc R U . . .
C30 C 0.38693(15) 0.40961(8) 0.31452(6) 0.0251(3) Uani 1 1 d . . . . .
H30A H 0.348868 0.425360 0.280199 0.030 Uiso 1 1 calc R U . . .
H30B H 0.474952 0.391450 0.314021 0.030 Uiso 1 1 calc R U . . .
C14 C 1.11815(16) 0.13800(10) 0.71933(6) 0.0315(3) Uani 1 1 d . . . . .
H14 H 1.040093 0.162715 0.721279 0.038 Uiso 1 1 calc R U . . .
C2 C 1.17067(16) 0.28522(9) 0.50816(7) 0.0324(4) Uani 1 1 d . . . . .
H2 H 1.218138 0.306548 0.485461 0.039 Uiso 1 1 calc R U . . .
C38 C 0.13962(16) 0.52972(10) 0.31532(6) 0.0324(4) Uani 1 1 d . . . . .
H38 H 0.157591 0.508141 0.285672 0.039 Uiso 1 1 calc R U . . .
C19 C 0.84736(16) 0.04945(10) 0.64665(6) 0.0290(3) Uani 1 1 d D . . . .
C48 C 0.58464(16) 0.54406(10) 0.30017(7) 0.0335(4) Uani 1 1 d . . . . .
H48 H 0.596740 0.493672 0.293217 0.040 Uiso 1 1 calc R U . . .
C42 C 0.20553(17) 0.56352(9) 0.40073(6) 0.0317(4) Uani 1 1 d . . . . .
H42 H 0.268498 0.564716 0.430534 0.038 Uiso 1 1 calc R U . . .
C8 C 0.66727(17) -0.04851(10) 0.49040(7) 0.0334(4) Uani 1 1 d . . . . .
H8 H 0.587498 -0.067045 0.472892 0.040 Uiso 1 1 calc R U . . .
C9 C 0.75196(17) -0.09311(9) 0.52215(7) 0.0323(4) Uani 1 1 d . . . . .
H9 H 0.731314 -0.143130 0.526764 0.039 Uiso 1 1 calc R U . . .
C20 C 0.87458(17) -0.00720(9) 0.68105(6) 0.0325(4) Uani 1 1 d . . . . .
H20 H 0.961551 -0.017459 0.695705 0.039 Uiso 1 1 calc R U . . .
C3 C 1.21809(16) 0.28599(9) 0.55898(7) 0.0335(4) Uani 1 1 d . . . . .
H3 H 1.300285 0.306458 0.571806 0.040 Uiso 1 1 calc R U . . .
C25 C 0.29992(18) 0.24282(10) 0.37626(7) 0.0360(4) Uani 1 1 d . . . . .
H25 H 0.342207 0.209424 0.400703 0.043 Uiso 1 1 calc R U . . .
C15 C 1.21938(18) 0.14065(10) 0.75983(7) 0.0357(4) Uani 1 1 d . . . . .
H15 H 1.210384 0.166900 0.789072 0.043 Uiso 1 1 calc R U . . .
C34 C 0.70471(17) 0.51424(10) 0.45028(7) 0.0352(4) Uani 1 1 d . . . . .
H34 H 0.671535 0.556741 0.463663 0.042 Uiso 1 1 calc R U . . .
C46 C 0.63820(18) 0.67058(11) 0.28956(7) 0.0388(4) Uani 1 1 d . . . . .
H46 H 0.683355 0.707024 0.274780 0.047 Uiso 1 1 calc R U . . .
C18 C 1.24478(17) 0.06527(11) 0.67398(7) 0.0377(4) Uani 1 1 d . . . . .
H18 H 1.255222 0.039707 0.644643 0.045 Uiso 1 1 calc R U . . .
C31 C 0.79409(17) 0.39155(10) 0.41218(7) 0.0362(4) Uani 1 1 d . . . . .
H31 H 0.826040 0.348448 0.399080 0.043 Uiso 1 1 calc R U . . .
C28 C 0.17928(17) 0.33696(10) 0.30655(7) 0.0367(4) Uani 1 1 d . . . . .
H28 H 0.138199 0.370765 0.282138 0.044 Uiso 1 1 calc R U . . .
C39 C 0.01882(17) 0.55983(11) 0.31501(7) 0.0382(4) Uani 1 1 d . . . . .
H39 H -0.045064 0.558230 0.285485 0.046 Uiso 1 1 calc R U . . .
C44 C 0.4879(2) 0.63737(10) 0.34154(7) 0.0400(4) Uani 1 1 d . . . . .
H44 H 0.431654 0.652262 0.363055 0.048 Uiso 1 1 calc R U . . .
C26 C 0.17280(19) 0.22972(11) 0.35561(8) 0.0412(4) Uani 1 1 d . . . . .
H26 H 0.128649 0.188480 0.365569 0.049 Uiso 1 1 calc R U . . .
C41 C 0.08543(19) 0.59480(11) 0.40029(7) 0.0399(4) Uani 1 1 d . . . . .
H41 H 0.067779 0.618135 0.429418 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7763(2) -0.04922(11) 0.69442(8) 0.0427(4) Uani 1 1 d . . . . .
H21 H 0.796840 -0.087594 0.718181 0.051 Uiso 1 1 calc R U . . .
C47 C 0.65306(17) 0.59717(11) 0.27933(7) 0.0388(4) Uani 1 1 d . . . . .
H47 H 0.710170 0.582863 0.258000 0.047 Uiso 1 1 calc R U . . .
C40 C -0.00844(17) 0.59210(10) 0.35764(8) 0.0388(4) Uani 1 1 d . . . . .
H40 H -0.091274 0.612341 0.357640 0.047 Uiso 1 1 calc R U . . .
C27 C 0.11139(18) 0.27808(11) 0.32010(8) 0.0422(4) Uani 1 1 d . . . . .
H27 H 0.023592 0.270938 0.305191 0.051 Uiso 1 1 calc R U . . .
C16 C 1.33320(18) 0.10493(11) 0.75736(7) 0.0406(4) Uani 1 1 d . . . . .
H16 H 1.402486 0.106056 0.785097 0.049 Uiso 1 1 calc R U . . .
C32 C 0.88109(18) 0.44451(11) 0.43266(8) 0.0448(5) Uani 1 1 d . . . . .
H32 H 0.970588 0.438328 0.433242 0.054 Uiso 1 1 calc R U . . .
C33 C 0.83534(19) 0.50673(11) 0.45231(8) 0.0446(5) Uani 1 1 d . . . . .
H33 H 0.893127 0.543964 0.467070 0.054 Uiso 1 1 calc R U . . .
C22 C 0.6499(2) -0.03567(13) 0.67355(8) 0.0471(5) Uani 1 1 d D . . . .
H22 H 0.583179 -0.061824 0.684937 0.057 Uiso 0.71(2) 1 calc R U P A 1
H22A H 0.583655 -0.070096 0.675777 0.057 Uiso 0.29(2) 1 calc R U P A 2
C45 C 0.5578(2) 0.69042(11) 0.32121(8) 0.0468(5) Uani 1 1 d . . . . .
H45 H 0.549578 0.740725 0.329368 0.056 Uiso 1 1 calc R U . . .
C24A C 0.7177(5) 0.0577(4) 0.6230(2) 0.0313(10) Uani 0.71(2) 1 d D U P A 1
H24A H 0.696553 0.093148 0.597263 0.038 Uiso 0.71(2) 1 calc R U P A 1
C17 C 1.34629(19) 0.06767(13) 0.71469(8) 0.0474(5) Uani 1 1 d . . . . .
H17 H 1.424966 0.043458 0.712986 0.057 Uiso 1 1 calc R U . . .
C23A C 0.6197(6) 0.0156(3) 0.6363(2) 0.0369(11) Uani 0.71(2) 1 d D U P A 1
H23A H 0.533014 0.022126 0.619791 0.044 Uiso 0.71(2) 1 calc R U P A 1
C49 C 0.2783(3) 0.20974(15) 0.21833(12) 0.0452(7) Uani 0.7 1 d . . P . .
H49A H 0.209009 0.192903 0.235561 0.054 Uiso 0.7 1 calc R U P . .
H49B H 0.281940 0.175341 0.190526 0.054 Uiso 0.7 1 calc R U P . .
Li2 Li 0.5571(3) 0.30454(15) 0.39627(10) 0.0283(5) Uani 1 1 d . . . . .
Li1 Li 0.8207(3) 0.16369(14) 0.49292(10) 0.0268(5) Uani 1 1 d . . . . .
C23B C 0.6233(17) 0.0331(10) 0.6483(8) 0.054(4) Uani 0.29(2) 1 d D U P A 2
H23B H 0.536610 0.049731 0.640562 0.065 Uiso 0.29(2) 1 calc R U P A 2
C24B C 0.7200(11) 0.0772(13) 0.6343(8) 0.043(3) Uani 0.29(2) 1 d D U P A 2
H24B H 0.701177 0.122803 0.617633 0.052 Uiso 0.29(2) 1 calc R U P A 2
F9 F 0.85170(15) 0.10662(7) 0.36587(6) 0.0710(4) Uani 1 1 d . . . . .
F11 F 0.64403(15) 0.11425(8) 0.37588(6) 0.0697(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F1 1.6304(10) . ?
P1 F3 1.5874(10) . ?
P1 F6 1.5734(11) . ?
P1 F2 1.6200(11) . ?
P1 F5 1.5885(11) . ?
P1 F4 1.5749(11) . ?
P2 F7 1.6223(11) . ?
P2 F8 1.6233(11) . ?
P2 F12 1.5852(12) . ?
P2 F10 1.5675(12) . ?
P2 F9 1.5761(13) . ?
P2 F11 1.5636(13) . ?
Si2 C43 1.8745(16) . ?
Si2 C37 1.8723(16) . ?
Si2 C36 1.8953(16) . ?
Si2 C30 1.8935(15) . ?
Si1 C12 1.8903(16) . ?
Si1 C13 1.8756(16) . ?
Si1 C6 1.8943(16) . ?
Si1 C19 1.8750(17) . ?
Cl2 C49 1.758(3) . ?
Cl1 C49 1.756(3) . ?
F1 Li1 1.925(3) . ?
F2 Li2 1.888(3) . ?
F7 Li2 1.881(3) . ?
F8 Li1 1.892(3) . ?
N2 C11 1.346(2) . ?
N2 C7 1.349(2) . ?
N2 Li1 2.057(3) . ?
N1 C5 1.346(2) . ?
N1 C1 1.348(2) . ?
N1 Li1 2.026(3) . ?
N3 C29 1.344(2) . ?
N3 C25 1.351(2) . ?
N3 Li2 2.032(3) . ?
N4 C35 1.347(2) . ?
N4 C31 1.347(2) . ?
N4 Li2 2.043(3) . ?
C5 C4 1.398(2) . ?
C5 C6 1.497(2) . ?
C43 C48 1.397(2) . ?
C43 C44 1.388(2) . ?
C29 C30 1.501(2) . ?
C29 C28 1.398(2) . ?
C11 C12 1.500(2) . ?
C11 C10 1.401(2) . ?
C35 C36 1.498(2) . ?
C35 C34 1.396(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C1 H1 0.9500 . ?
C1 C2 1.380(2) . ?
C37 C38 1.397(2) . ?
C37 C42 1.395(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C13 C14 1.398(2) . ?
C13 C18 1.394(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.381(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C9 1.379(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.388(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(2) . ?
C19 C20 1.388(2) . ?
C19 C24A 1.410(5) . ?
C19 C24B 1.418(12) . ?
C48 H48 0.9500 . ?
C48 C47 1.391(2) . ?
C42 H42 0.9500 . ?
C42 C41 1.389(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(3) . ?
C9 H9 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.393(3) . ?
C3 H3 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.377(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.378(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(3) . ?
C46 C45 1.369(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.378(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.382(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(3) . ?
C47 H47 0.9500 . ?
C40 H40 0.9500 . ?
C27 H27 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.377(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(3) . ?
C33 H33 0.9500 . ?
C22 H22 0.9500 . ?
C22 H22A 0.9500 . ?
C22 C23A 1.372(5) . ?
C22 C23B 1.432(13) . ?
C45 H45 0.9500 . ?
C24A H24A 0.9500 . ?
C24A C23A 1.390(6) . ?
C17 H17 0.9500 . ?
C23A H23A 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.407(13) . ?
C24B H24B 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
F3 P1 F1 178.25(6) . . ?
F3 P1 F2 90.04(6) . . ?
F3 P1 F5 90.88(6) . . ?
F6 P1 F1 88.87(6) . . ?
F6 P1 F3 91.27(6) . . ?
F6 P1 F2 88.83(7) . . ?
F6 P1 F5 176.73(7) . . ?
F6 P1 F4 91.73(7) . . ?
F2 P1 F1 88.21(6) . . ?
F5 P1 F1 88.90(6) . . ?
F5 P1 F2 88.70(6) . . ?
F4 P1 F1 89.57(6) . . ?
F4 P1 F3 92.17(6) . . ?
F4 P1 F2 177.70(7) . . ?
F4 P1 F5 90.65(7) . . ?
F7 P2 F8 88.13(7) . . ?
F12 P2 F7 87.72(7) . . ?
F12 P2 F8 87.87(7) . . ?
F10 P2 F7 89.38(7) . . ?
F10 P2 F8 177.50(8) . . ?
F10 P2 F12 91.75(8) . . ?
F10 P2 F9 92.14(8) . . ?
F9 P2 F7 176.89(8) . . ?
F9 P2 F8 90.33(8) . . ?
F9 P2 F12 89.52(8) . . ?
F11 P2 F7 90.27(8) . . ?
F11 P2 F8 89.83(7) . . ?
F11 P2 F12 176.99(8) . . ?
F11 P2 F10 90.46(8) . . ?
F11 P2 F9 92.43(10) . . ?
C43 Si2 C36 110.32(7) . . ?
C43 Si2 C30 107.33(7) . . ?
C37 Si2 C43 109.94(7) . . ?
C37 Si2 C36 108.55(7) . . ?
C37 Si2 C30 110.16(7) . . ?
C30 Si2 C36 110.54(7) . . ?
C12 Si1 C6 109.18(7) . . ?
C13 Si1 C12 111.51(7) . . ?
C13 Si1 C6 108.01(7) . . ?
C19 Si1 C12 107.01(7) . . ?
C19 Si1 C13 109.66(7) . . ?
C19 Si1 C6 111.50(7) . . ?
P1 F1 Li1 136.10(10) . . ?
P1 F2 Li2 148.62(11) . . ?
P2 F7 Li2 151.92(12) . . ?
P2 F8 Li1 157.80(12) . . ?
C11 N2 C7 117.89(14) . . ?
C11 N2 Li1 131.52(13) . . ?
C7 N2 Li1 110.49(13) . . ?
C5 N1 C1 118.01(14) . . ?
C5 N1 Li1 121.24(13) . . ?
C1 N1 Li1 120.31(14) . . ?
C29 N3 C25 118.05(15) . . ?
C29 N3 Li2 125.39(14) . . ?
C25 N3 Li2 116.38(14) . . ?
C35 N4 Li2 121.96(13) . . ?
C31 N4 C35 117.87(15) . . ?
C31 N4 Li2 117.98(14) . . ?
N1 C5 C4 121.29(15) . . ?
N1 C5 C6 117.33(14) . . ?
C4 C5 C6 121.37(15) . . ?
C48 C43 Si2 121.92(12) . . ?
C44 C43 Si2 121.08(13) . . ?
C44 C43 C48 117.00(15) . . ?
N3 C29 C30 117.03(14) . . ?
N3 C29 C28 120.89(16) . . ?
C28 C29 C30 122.08(15) . . ?
N2 C11 C12 118.22(14) . . ?
N2 C11 C10 121.31(15) . . ?
C10 C11 C12 120.40(14) . . ?
N4 C35 C36 117.45(14) . . ?
N4 C35 C34 121.56(15) . . ?
C34 C35 C36 120.94(15) . . ?
Si1 C12 H12A 109.4 . . ?
Si1 C12 H12B 109.4 . . ?
C11 C12 Si1 111.22(10) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.60(16) . . ?
C2 C1 H1 118.2 . . ?
C38 C37 Si2 120.65(12) . . ?
C42 C37 Si2 121.91(12) . . ?
C42 C37 C38 117.35(15) . . ?
Si2 C36 H36A 109.2 . . ?
Si2 C36 H36B 109.2 . . ?
C35 C36 Si2 112.21(11) . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C14 C13 Si1 118.04(12) . . ?
C18 C13 Si1 124.44(13) . . ?
C18 C13 C14 117.50(15) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.79(16) . . ?
C3 C4 H4 120.1 . . ?
N2 C7 H7 118.1 . . ?
N2 C7 C8 123.89(15) . . ?
C8 C7 H7 118.1 . . ?
Si1 C6 H6A 109.0 . . ?
Si1 C6 H6B 109.0 . . ?
C5 C6 Si1 112.87(10) . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.81(15) . . ?
C9 C10 H10 120.1 . . ?
Si2 C30 H30A 108.4 . . ?
Si2 C30 H30B 108.4 . . ?
C29 C30 Si2 115.35(11) . . ?
C29 C30 H30A 108.4 . . ?
C29 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.68(16) . . ?
C15 C14 H14 119.2 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.30(16) . . ?
C3 C2 H2 120.9 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.55(16) . . ?
C39 C38 H38 119.2 . . ?
C20 C19 Si1 119.30(13) . . ?
C20 C19 C24A 116.7(3) . . ?
C20 C19 C24B 119.5(6) . . ?
C24A C19 Si1 122.7(3) . . ?
C24B C19 Si1 120.6(6) . . ?
C43 C48 H48 119.3 . . ?
C47 C48 C43 121.41(17) . . ?
C47 C48 H48 119.3 . . ?
C37 C42 H42 119.4 . . ?
C41 C42 C37 121.22(16) . . ?
C41 C42 H42 119.4 . . ?
C7 C8 H8 121.0 . . ?
C7 C8 C9 117.97(16) . . ?
C9 C8 H8 121.0 . . ?
C10 C9 C8 119.13(15) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.98(17) . . ?
C21 C20 H20 119.5 . . ?
C4 C3 C2 118.92(15) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
N3 C25 H25 118.1 . . ?
N3 C25 C26 123.73(17) . . ?
C26 C25 H25 118.1 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.60(17) . . ?
C16 C15 H15 120.2 . . ?
C35 C34 H34 120.3 . . ?
C33 C34 C35 119.42(17) . . ?
C33 C34 H34 120.3 . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.39(17) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.84(17) . . ?
C17 C18 H18 119.6 . . ?
N4 C31 H31 118.3 . . ?
N4 C31 C32 123.49(17) . . ?
C32 C31 H31 118.3 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.14(17) . . ?
C27 C28 H28 119.9 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.97(17) . . ?
C40 C39 H39 120.0 . . ?
C43 C44 H44 119.2 . . ?
C43 C44 C45 121.53(17) . . ?
C45 C44 H44 119.2 . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.19(17) . . ?
C27 C26 H26 120.9 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.24(17) . . ?
C40 C41 H41 119.9 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.56(19) . . ?
C22 C21 H21 119.7 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.16(17) . . ?
C46 C47 H47 119.9 . . ?
C39 C40 C41 119.64(16) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C28 C27 C26 118.99(17) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.99(17) . . ?
C17 C16 H16 120.0 . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118.47(18) . . ?
C33 C32 H32 120.8 . . ?
C34 C33 C32 119.18(17) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 H22A 121.8 . . ?
C21 C22 C23B 116.4(7) . . ?
C23A C22 C21 120.2(3) . . ?
C23A C22 H22 119.9 . . ?
C23B C22 H22A 121.8 . . ?
C46 C45 C44 120.46(18) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C19 C24A H24A 119.0 . . ?
C23A C24A C19 122.1(5) . . ?
C23A C24A H24A 119.0 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.37(18) . . ?
C16 C17 H17 119.8 . . ?
C22 C23A C24A 119.1(5) . . ?
C22 C23A H23A 120.5 . . ?
C24A C23A H23A 120.5 . . ?
Cl2 C49 H49A 109.1 . . ?
Cl2 C49 H49B 109.1 . . ?
Cl1 C49 Cl2 112.32(15) . . ?
Cl1 C49 H49A 109.1 . . ?
Cl1 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
F2 Li2 N3 96.46(13) . . ?
F2 Li2 N4 107.84(14) . . ?
F7 Li2 F2 109.14(14) . . ?
F7 Li2 N3 108.54(14) . . ?
F7 Li2 N4 107.82(14) . . ?
N3 Li2 N4 125.80(14) . . ?
F1 Li1 N2 95.97(12) . . ?
F1 Li1 N1 118.29(14) . . ?
F8 Li1 F1 105.58(14) . . ?
F8 Li1 N2 113.17(14) . . ?
F8 Li1 N1 103.76(13) . . ?
N1 Li1 N2 119.66(14) . . ?
C22 C23B H23B 118.6 . . ?
C24B C23B C22 122.8(13) . . ?
C24B C23B H23B 118.6 . . ?
C19 C24B H24B 122.0 . . ?
C23B C24B C19 116.0(13) . . ?
C23B C24B H24B 122.0 . . ?

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
P1 F2 Li2 F7 103.2(2) . . . . ?
P1 F2 Li2 N3 -144.61(17) . . . . ?
P1 F2 Li2 N4 -13.7(3) . . . . ?
P2 F7 Li2 F2 -25.4(3) . . . . ?
P2 F7 Li2 N3 -129.4(2) . . . . ?
P2 F7 Li2 N4 91.5(3) . . . . ?
P2 F8 Li1 F1 -81.7(3) . . . . ?
P2 F8 Li1 N2 22.0(4) . . . . ?
P2 F8 Li1 N1 153.2(3) . . . . ?
Si2 C43 C48 C47 176.90(14) . . . . ?
Si2 C43 C44 C45 -177.81(16) . . . . ?
Si2 C37 C38 C39 -177.58(14) . . . . ?
Si2 C37 C42 C41 176.43(14) . . . . ?
Si1 C13 C14 C15 177.79(14) . . . . ?
Si1 C13 C18 C17 -177.46(16) . . . . ?
Si1 C19 C20 C21 -172.83(14) . . . . ?
Si1 C19 C24A C23A 172.2(3) . . . . ?
Si1 C19 C24B C23B 173.3(8) . . . . ?
F1 P1 F2 Li2 -102.6(2) . . . . ?
F3 P1 F2 Li2 77.2(2) . . . . ?
F6 P1 F1 Li1 165.89(15) . . . . ?
F6 P1 F2 Li2 168.5(2) . . . . ?
F2 P1 F1 Li1 77.02(15) . . . . ?
F5 P1 F1 Li1 -11.72(15) . . . . ?
F5 P1 F2 Li2 -13.6(2) . . . . ?
F4 P1 F1 Li1 -102.37(15) . . . . ?
F7 P2 F8 Li1 113.8(3) . . . . ?
F8 P2 F7 Li2 -14.7(3) . . . . ?
F12 P2 F7 Li2 -102.6(3) . . . . ?
F12 P2 F8 Li1 -158.4(3) . . . . ?
F10 P2 F7 Li2 165.6(3) . . . . ?
N2 C11 C12 Si1 78.31(15) . . . . ?
N2 C11 C10 C9 -0.3(2) . . . . ?
N2 C7 C8 C9 -0.4(3) . . . . ?
N1 C5 C4 C3 2.3(2) . . . . ?
N1 C5 C6 Si1 95.88(14) . . . . ?
N1 C1 C2 C3 1.3(2) . . . . ?
N3 C29 C30 Si2 -83.17(16) . . . . ?
N3 C29 C28 C27 -0.9(3) . . . . ?
N3 C25 C26 C27 0.1(3) . . . . ?
N4 C35 C36 Si2 -75.52(16) . . . . ?
N4 C35 C34 C33 0.9(3) . . . . ?
N4 C31 C32 C33 0.8(3) . . . . ?
C5 N1 C1 C2 1.3(2) . . . . ?
C5 C4 C3 C2 0.4(2) . . . . ?
C43 Si2 C37 C38 81.87(14) . . . . ?
C43 Si2 C37 C42 -94.69(14) . . . . ?
C43 Si2 C36 C35 -41.60(13) . . . . ?
C43 Si2 C30 C29 -178.96(11) . . . . ?
C43 C48 C47 C46 0.9(3) . . . . ?
C43 C44 C45 C46 0.9(3) . . . . ?
C29 N3 C25 C26 -0.9(3) . . . . ?
C29 C28 C27 C26 0.0(3) . . . . ?
C11 N2 C7 C8 0.2(2) . . . . ?
C11 C10 C9 C8 0.1(2) . . . . ?
C35 N4 C31 C32 0.0(3) . . . . ?
C35 C34 C33 C32 -0.1(3) . . . . ?
C12 Si1 C13 C14 179.68(13) . . . . ?
C12 Si1 C13 C18 -1.65(18) . . . . ?
C12 Si1 C6 C5 -42.66(13) . . . . ?
C12 Si1 C19 C20 87.99(14) . . . . ?
C12 Si1 C19 C24A -78.6(3) . . . . ?
C12 Si1 C19 C24B -100.9(13) . . . . ?
C12 C11 C10 C9 176.67(15) . . . . ?
C1 N1 C5 C4 -3.1(2) . . . . ?
C1 N1 C5 C6 178.03(13) . . . . ?
C1 C2 C3 C4 -2.1(2) . . . . ?
C37 Si2 C43 C48 -142.61(14) . . . . ?
C37 Si2 C43 C44 36.55(16) . . . . ?
C37 Si2 C36 C35 -162.12(11) . . . . ?
C37 Si2 C30 C29 -59.28(13) . . . . ?
C37 C38 C39 C40 0.7(3) . . . . ?
C37 C42 C41 C40 1.5(3) . . . . ?
C36 Si2 C43 C48 97.71(14) . . . . ?
C36 Si2 C43 C44 -83.13(16) . . . . ?
C36 Si2 C37 C38 -157.38(13) . . . . ?
C36 Si2 C37 C42 26.07(15) . . . . ?
C36 Si2 C30 C29 60.68(13) . . . . ?
C36 C35 C34 C33 -176.44(17) . . . . ?
C13 Si1 C12 C11 152.26(11) . . . . ?
C13 Si1 C6 C5 78.76(13) . . . . ?
C13 Si1 C19 C20 -33.10(16) . . . . ?
C13 Si1 C19 C24A 160.3(3) . . . . ?
C13 Si1 C19 C24B 138.0(13) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C13 C18 C17 C16 -0.5(3) . . . . ?
C4 C5 C6 Si1 -83.00(16) . . . . ?
C7 N2 C11 C12 -176.91(14) . . . . ?
C7 N2 C11 C10 0.1(2) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C6 Si1 C12 C11 -88.48(12) . . . . ?
C6 Si1 C13 C14 59.72(15) . . . . ?
C6 Si1 C13 C18 -121.61(16) . . . . ?
C6 Si1 C19 C20 -152.68(13) . . . . ?
C6 Si1 C19 C24A 40.7(3) . . . . ?
C6 Si1 C19 C24B 18.5(13) . . . . ?
C6 C5 C4 C3 -178.87(15) . . . . ?
C10 C11 C12 Si1 -98.72(15) . . . . ?
C30 Si2 C43 C48 -22.79(15) . . . . ?
C30 Si2 C43 C44 156.37(14) . . . . ?
C30 Si2 C37 C38 -36.22(15) . . . . ?
C30 Si2 C37 C42 147.23(13) . . . . ?
C30 Si2 C36 C35 76.95(13) . . . . ?
C30 C29 C28 C27 178.99(17) . . . . ?
C14 C13 C18 C17 1.2(3) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C38 C37 C42 C41 -0.2(3) . . . . ?
C38 C39 C40 C41 0.6(3) . . . . ?
C19 Si1 C12 C11 32.34(13) . . . . ?
C19 Si1 C13 C14 -61.97(15) . . . . ?
C19 Si1 C13 C18 116.69(16) . . . . ?
C19 Si1 C6 C5 -160.69(11) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C19 C24A C23A C22 0.1(6) . . . . ?
C48 C43 C44 C45 1.4(3) . . . . ?
C42 C37 C38 C39 -0.9(3) . . . . ?
C42 C41 C40 C39 -1.7(3) . . . . ?
C20 C19 C24A C23A 5.3(5) . . . . ?
C20 C19 C24B C23B -15.6(17) . . . . ?
C20 C21 C22 C23A 5.3(4) . . . . ?
C20 C21 C22 C23B -15.3(12) . . . . ?
C25 N3 C29 C30 -178.59(15) . . . . ?
C25 N3 C29 C28 1.3(2) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C34 C35 C36 Si2 101.96(16) . . . . ?
C18 C13 C14 C15 -1.0(3) . . . . ?
C31 N4 C35 C36 176.56(15) . . . . ?
C31 N4 C35 C34 -0.9(2) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
C28 C29 C30 Si2 96.93(17) . . . . ?
C44 C43 C48 C47 -2.3(3) . . . . ?
C21 C22 C23A C24A -5.4(6) . . . . ?
C21 C22 C23B C24B 15.2(16) . . . . ?
C47 C46 C45 C44 -2.3(3) . . . . ?
C22 C23B C24B C19 0.2(17) . . . . ?
C45 C46 C47 C48 1.4(3) . . . . ?
C24A C19 C20 C21 -5.4(4) . . . . ?
Li2 N3 C29 C30 -3.6(2) . . . . ?
Li2 N3 C29 C28 176.32(16) . . . . ?
Li2 N3 C25 C26 -176.38(18) . . . . ?
Li2 N4 C35 C36 -20.6(2) . . . . ?
Li2 N4 C35 C34 161.94(16) . . . . ?
Li2 N4 C31 C32 -163.52(19) . . . . ?
Li1 N2 C11 C12 -0.8(2) . . . . ?
Li1 N2 C11 C10 176.20(15) . . . . ?
Li1 N2 C7 C8 -176.66(16) . . . . ?
Li1 N1 C5 C4 169.34(14) . . . . ?
Li1 N1 C5 C6 -9.6(2) . . . . ?
Li1 N1 C1 C2 -171.21(15) . . . . ?
C24B C19 C20 C21 15.9(13) . . . . ?
F9 P2 F8 Li1 -68.9(3) . . . . ?
F11 P2 F7 Li2 75.2(3) . . . . ?
F11 P2 F8 Li1 23.6(3) . . . . ?

_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 1.405
_oxdiff_exptl_absorpt_empirical_full_min 0.715
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/Pentane'
