# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2060876'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_manchester_internal_diff_code   LSTL226
_manchester_internal_STL_name    UJB29
_manchester_internal_coll_client JB
_manchester_internal_coll_date   08/01/2019
_manchester_internal_process_date 09/01/2019
_manchester_internal_process_user JB
_manchester_internal_solution_date 09/01/2019
_manchester_internal_solution_user JB
_manchester_internal_refinement_date 09/01/2019
_manchester_internal_refinement_user JB/AW
_manchester_internal_validation_date 09/01/2019
_manchester_internal_validation_user JB/AW
_manchester_internal_archive_date 09/01/2019
_manchester_internal_archive_user AW
_refine_special_details          
;
The Lithium-TMEDA2 cation fragment centred at Li1 is disordered over 2 orientations.
The occupancies were allowed to freely refine converging at a final ratio of 0.65:0.35.
Selected Chemically equivalent 1,2-Li-C  and 1,3- C-C distances within the disordered Lithium TMEDA2 cation fragment were restrained to be approximately equal.
C-C and C-N bond distances within the disordered Lithium TMEDA2 cation fragment were restrained to be approximately 1.55 A and 1.45 A, respectively.
Enhanced rigid bond and similarity thermal restraints were applied to the disordered Lithium TMEDA2 cation fragment
;

_audit_creation_date             2019-01-09
_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         'C32 H38 P7 Si2, C12 H32 Li N4'
_chemical_formula_sum            'C44 H70 Li N4 P7 Si2'
_chemical_formula_weight         934.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H66LiN4P7Si2
_chemical_oxdiff_usercomment     jb
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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9343(4)
_cell_length_b                   23.4616(11)
_cell_length_c                   22.0737(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.875(5)
_cell_angle_gamma                90
_cell_volume                     5142.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.0160
_cell_measurement_theta_min      2.7610
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    2.940
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
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            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -11 -2 0.0231
-6 -6 -1 0.0210
-6 6 1 0.0342
-6 -7 3 0.0260
4 11 -5 0.0204
4 -6 -10 0.0161
-4 7 10 0.0420
-1 1 14 0.0297
1 2 -14 0.0072
5 1 8 0.0297

_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.043
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
3.9953 -11.0155 -1.9876 -0.3746 -0.5982 -0.6507
-6.0020 -5.9919 -1.0084 0.4762 0.7329 -0.5166
-5.9971 6.0161 0.9862 0.5297 0.8157 0.2779
-6.0037 -6.9894 2.9911 0.2301 0.8796 -0.5314
4.0063 10.9941 -4.9960 0.1100 -0.6923 0.7236
4.0000 -6.0188 -9.9879 0.1599 -0.8893 -0.4286
-3.9996 7.0193 9.9875 -0.1458 0.8901 0.4927
-1.0038 1.0131 13.9946 -0.7140 0.6459 0.2168
1.0052 1.9886 -13.9959 0.7563 -0.6436 -0.0243
4.9976 0.9964 8.0071 -0.8689 -0.3496 0.2622

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35902
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.690
_diffrn_reflns_theta_min         2.749
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00 108.00   0.50    4.00    --   44.70  12.00 -85.00   98
  2  ω    -18.00  20.00   0.50    4.00    --   44.70  12.00 -85.00   76
  3  ω     36.00 132.00   0.50    4.00    --   44.70  60.00 150.00  192
  4  ω    -42.00 131.00   0.50    4.00    --   44.70  20.00  90.00  346
  5  ω     95.00 197.00   0.50   20.00    --  108.20  50.00  60.00  204
  6  ω    139.00 167.00   0.50   20.00    --  108.20  30.00  60.00   56
  7  ω     20.00 197.00   0.50   20.00    --  108.20  50.00-150.00  354
  8  ω     39.00  66.00   0.50   20.00    --  108.20  50.00  90.00   54
  9  ω     73.00 129.00   0.50   20.00    --  108.20  50.00 150.00  112
 10  ω     87.00 192.00   0.50   20.00    --  108.20  50.00  90.00  210
 11  ω    136.00 164.00   0.50   20.00    --  108.20  50.00 150.00   56
 12  ω     26.00  68.00   0.50   20.00    --  108.20  30.00  60.00   84
 13  ω     40.00  67.00   0.50   20.00    --  108.20  50.00  60.00   54
 14  ω    154.00 182.00   0.50   20.00    --  108.20  50.00 120.00   56
 15  ω     22.00 191.00   0.50   20.00    --  108.20  12.00 -85.00  338
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0836907000
_diffrn_orient_matrix_UB_12      0.0141285000
_diffrn_orient_matrix_UB_13      -0.0580428000
_diffrn_orient_matrix_UB_21      -0.1291259000
_diffrn_orient_matrix_UB_22      0.0008239000
_diffrn_orient_matrix_UB_23      0.0368294000
_diffrn_orient_matrix_UB_31      0.0200017000
_diffrn_orient_matrix_UB_32      0.0641123000
_diffrn_orient_matrix_UB_33      0.0122848000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7191
_reflns_number_total             10426
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         10426
_refine_ls_number_restraints     935
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.049
_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)+(0.1004P)²+2.8744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.2010
_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. Restrained distances
 N7-C52 = N7-C51 = N7-C53 = N8-C54 = N8-C55 = N8-C56 = N6-C50 = N6-C48 = N6-
 C49 = N5-C46 = N5-C45 = N1-C34 = N1-C33 = N1-C35 = N2-C36 = N2-C37 = N2-C38 =
 N3-C40 = N3-C41 = N3-C39 = N4-C42 = N4-C44 = N4-C43
 1.45 with sigma of 0.01
 C47-C48 = C54-C53 = C36-C35 = C42-C41
 1.55 with sigma of 0.01
 N6-Li1 \\sim N5-Li1 \\sim N8-Li1 \\sim N7-Li1 \\sim N2-Li1 \\sim N3-Li1 \\sim
N1-Li1 \\sim N4-Li1
 with sigma of 0.02
 C52-C53 \\sim C53-C51 \\sim C55-C54 \\sim C54-C56 \\sim C49-C48 \\sim C48-C50
\\sim C46-C47 \\sim C47-C45
 \\sim C39-C41 \\sim C41-C40 \\sim C43-C42 \\sim C42-C44 \\sim C38-C36 \\sim
C36-C37 \\sim C33-C35 \\sim C35-C34
 with sigma of 0.02
 C45-C46 \\sim C55-C56 \\sim C52-C51 \\sim C49-C50 \\sim C38-C37 \\sim C39-C40
\\sim C43-C44 \\sim C33-C34
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Li1 \\sim N1 \\sim N2 \\sim N3 \\sim N4 \\sim C33 \\sim C34 \\sim C35 \\sim C36
\\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44
\\sim N7 \\sim N5 \\sim N6 \\sim N8 \\sim C45 \\sim C46 \\sim C47 \\sim C48
\\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim
C56: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Li1, N1, N2, N3, N4, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43,
 C44, N7, N5, N6, N8, C45, C46, C47, C48, C49, C50, C51, C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N7)=Sof(N5)=Sof(N6)=Sof(N8)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C48)=
 Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=
 Sof(H50B)=Sof(H50C)=Sof(C51)=Sof(H51B)=Sof(H51A)=Sof(H51C)=Sof(C52)=Sof(H52A)=
 Sof(H52C)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 1-FVAR(1)
 Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=
 Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C41(H41A,H41B), C42(H42A,H42B), C47(H47A,
 H47B), C48(H48A,H48B), C53(H53A,H53B), C54(H54A,H54B)
6.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51B,H51A,H51C), C52(H52A,
 H52C,H52B), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.58494(10) 0.40935(4) 0.65316(4) 0.0467(2) Uani 1 1 d . . . . .
P2 P 0.90013(11) 0.35826(4) 0.83313(5) 0.0500(2) Uani 1 1 d . . . . .
P3 P 0.83014(10) 0.43758(4) 0.72532(4) 0.0485(2) Uani 1 1 d . . . . .
P4 P 0.66349(10) 0.42334(4) 0.78836(5) 0.0475(2) Uani 1 1 d . . . . .
P5 P 0.57074(11) 0.35281(5) 0.73201(5) 0.0518(3) Uani 1 1 d . . . . .
P6 P 0.73627(13) 0.29454(5) 0.71667(5) 0.0596(3) Uani 1 1 d . . . . .
P7 P 0.91075(11) 0.34847(5) 0.73436(5) 0.0541(3) Uani 1 1 d . . . . .
Si1 Si 0.83779(11) 0.46175(5) 0.58806(5) 0.0478(3) Uani 1 1 d . . . . .
Si2 Si 0.66091(12) 0.38003(5) 0.92095(5) 0.0522(3) Uani 1 1 d . . . . .
C1 C 0.7437(4) 0.43755(17) 0.65311(18) 0.0501(9) Uani 1 1 d . . . . .
C2 C 0.7483(4) 0.38745(17) 0.84932(18) 0.0499(9) Uani 1 1 d . . . . .
C3 C 0.9064(4) 0.53517(17) 0.6021(2) 0.0555(10) Uani 1 1 d . . . . .
H3A H 0.832530 0.562848 0.600065 0.083 Uiso 1 1 calc GR . . . .
H3B H 0.971754 0.544396 0.571298 0.083 Uiso 1 1 calc GR . . . .
H3C H 0.950849 0.536644 0.642403 0.083 Uiso 1 1 calc GR . . . .
C4 C 0.9853(5) 0.41382(19) 0.5744(2) 0.0599(10) Uani 1 1 d . . . . .
H4A H 1.043153 0.411972 0.611165 0.090 Uiso 1 1 calc GR . . . .
H4B H 1.036837 0.428987 0.540921 0.090 Uiso 1 1 calc GR . . . .
H4C H 0.952696 0.375506 0.564025 0.090 Uiso 1 1 calc GR . . . .
C5 C 0.7344(5) 0.4652(2) 0.5155(2) 0.0601(11) Uani 1 1 d . . . . .
H5A H 0.708800 0.426541 0.502881 0.090 Uiso 1 1 calc GR . . . .
H5B H 0.787298 0.483056 0.484005 0.090 Uiso 1 1 calc GR . . . .
H5C H 0.653061 0.487778 0.521842 0.090 Uiso 1 1 calc GR . . . .
C6 C 0.6027(5) 0.4517(2) 0.9479(2) 0.0621(11) Uani 1 1 d . . . . .
H6A H 0.681154 0.475579 0.958147 0.093 Uiso 1 1 calc GR . . . .
H6B H 0.548625 0.446795 0.983881 0.093 Uiso 1 1 calc GR . . . .
H6C H 0.548015 0.470109 0.915740 0.093 Uiso 1 1 calc GR . . . .
C7 C 0.7703(5) 0.3501(2) 0.9849(2) 0.0655(12) Uani 1 1 d . . . . .
H7A H 0.794121 0.310551 0.975611 0.098 Uiso 1 1 calc GR . . . .
H7B H 0.721062 0.351207 1.022587 0.098 Uiso 1 1 calc GR . . . .
H7C H 0.852620 0.372906 0.989561 0.098 Uiso 1 1 calc GR . . . .
C8 C 0.5091(5) 0.3332(2) 0.9122(2) 0.0678(12) Uani 1 1 d . . . . .
H8A H 0.447616 0.348937 0.880798 0.102 Uiso 1 1 calc GR . . . .
H8B H 0.463081 0.331323 0.950720 0.102 Uiso 1 1 calc GR . . . .
H8C H 0.536926 0.294812 0.900359 0.102 Uiso 1 1 calc GR . . . .
C9 C 0.4535(4) 0.46334(17) 0.65975(17) 0.0476(8) Uani 1 1 d . . . . .
C10 C 0.4787(4) 0.51853(18) 0.6402(2) 0.0581(10) Uani 1 1 d . . . . .
H10 H 0.564160 0.528017 0.624958 0.070 Uiso 1 1 calc R . . . .
C11 C 0.3792(5) 0.5596(2) 0.6431(2) 0.0656(12) Uani 1 1 d . . . . .
H11 H 0.395074 0.596851 0.628025 0.079 Uiso 1 1 calc R . . . .
C12 C 0.2575(5) 0.5468(2) 0.6677(2) 0.0656(12) Uani 1 1 d . . . . .
H12 H 0.190623 0.575486 0.670394 0.079 Uiso 1 1 calc R . . . .
C13 C 0.2315(5) 0.4923(2) 0.6887(2) 0.0645(11) Uani 1 1 d . . . . .
H13 H 0.147843 0.483694 0.706254 0.077 Uiso 1 1 calc R . . . .
C14 C 0.3292(4) 0.4507(2) 0.6837(2) 0.0577(10) Uani 1 1 d . . . . .
H14 H 0.311157 0.412961 0.696846 0.069 Uiso 1 1 calc R . . . .
C15 C 0.5352(4) 0.37324(17) 0.58303(18) 0.0504(9) Uani 1 1 d . . . . .
C16 C 0.4227(4) 0.38990(18) 0.5478(2) 0.0547(10) Uani 1 1 d . . . . .
H16 H 0.366877 0.419881 0.561331 0.066 Uiso 1 1 calc R . . . .
C17 C 0.3923(5) 0.3630(2) 0.4934(2) 0.0670(12) Uani 1 1 d . . . . .
H17 H 0.317215 0.375202 0.469013 0.080 Uiso 1 1 calc R . . . .
C18 C 0.4711(6) 0.3182(2) 0.4746(2) 0.0741(14) Uani 1 1 d . . . . .
H18 H 0.448848 0.299179 0.437603 0.089 Uiso 1 1 calc R . . . .
C19 C 0.5826(6) 0.3010(2) 0.5093(2) 0.0678(12) Uani 1 1 d . . . . .
H19 H 0.636350 0.270175 0.496235 0.081 Uiso 1 1 calc R . . . .
C20 C 0.6153(5) 0.32887(19) 0.5629(2) 0.0581(10) Uani 1 1 d . . . . .
H20 H 0.692931 0.317653 0.586210 0.070 Uiso 1 1 calc R . . . .
C21 C 0.9304(5) 0.28974(19) 0.86971(19) 0.0609(11) Uani 1 1 d . . . . .
C22 C 0.8264(6) 0.2501(2) 0.8670(2) 0.0704(13) Uani 1 1 d . . . . .
H22 H 0.744056 0.258849 0.845972 0.084 Uiso 1 1 calc R . . . .
C23 C 0.8439(8) 0.1969(2) 0.8956(3) 0.091(2) Uani 1 1 d . . . . .
H23 H 0.773311 0.169542 0.893439 0.109 Uiso 1 1 calc R . . . .
C24 C 0.9608(9) 0.1843(3) 0.9262(3) 0.102(2) Uani 1 1 d . . . . .
H24 H 0.970973 0.148709 0.946298 0.123 Uiso 1 1 calc R . . . .
C25 C 1.0649(8) 0.2233(3) 0.9280(3) 0.093(2) Uani 1 1 d . . . . .
H25 H 1.147564 0.213756 0.948375 0.111 Uiso 1 1 calc R . . . .
C26 C 1.0504(6) 0.2763(2) 0.9005(2) 0.0769(15) Uani 1 1 d . . . . .
H26 H 1.122060 0.303088 0.902636 0.092 Uiso 1 1 calc R . . . .
C27 C 1.0409(4) 0.4036(2) 0.85947(19) 0.0547(10) Uani 1 1 d . . . . .
C28 C 1.1635(4) 0.4041(2) 0.8315(2) 0.0620(11) Uani 1 1 d . . . . .
H28 H 1.178378 0.379009 0.798606 0.074 Uiso 1 1 calc R . . . .
C29 C 1.2646(5) 0.4410(3) 0.8513(3) 0.0740(14) Uani 1 1 d . . . . .
H29 H 1.347752 0.441445 0.831227 0.089 Uiso 1 1 calc R . . . .
C30 C 1.2464(5) 0.4767(3) 0.8993(3) 0.0873(17) Uani 1 1 d . . . . .
H30 H 1.317140 0.501170 0.913162 0.105 Uiso 1 1 calc R . . . .
C31 C 1.1252(6) 0.4769(3) 0.9270(3) 0.098(2) Uani 1 1 d . . . . .
H31 H 1.112198 0.501408 0.960591 0.117 Uiso 1 1 calc R . . . .
C32 C 1.0210(5) 0.4416(3) 0.9066(3) 0.0763(14) Uani 1 1 d . . . . .
H32 H 0.935946 0.443449 0.924952 0.092 Uiso 1 1 calc R . . . .
Li1 Li 0.7575(7) 0.6697(3) 0.8193(3) 0.0766(18) Uani 1 1 d D U . . .
N1 N 0.9472(8) 0.6297(4) 0.8189(4) 0.108(2) Uani 0.653(5) 1 d D U P A 1
N2 N 0.8257(9) 0.7234(4) 0.8878(4) 0.091(2) Uani 0.653(5) 1 d D U P A 1
N3 N 0.5506(8) 0.6368(3) 0.8329(3) 0.0925(19) Uani 0.653(5) 1 d D U P A 1
N4 N 0.6833(13) 0.6909(6) 0.7330(4) 0.0771(17) Uani 0.653(5) 1 d D U P A 1
C33 C 0.9467(15) 0.5682(4) 0.8194(7) 0.140(4) Uani 0.653(5) 1 d D U P A 1
H33A H 0.893128 0.554606 0.852969 0.210 Uiso 0.653(5) 1 calc GR . P A 1
H33B H 1.039308 0.554181 0.824585 0.210 Uiso 0.653(5) 1 calc GR . P A 1
H33C H 0.907421 0.554089 0.780968 0.210 Uiso 0.653(5) 1 calc GR . P A 1
C34 C 1.0320(12) 0.6502(6) 0.7703(5) 0.130(3) Uani 0.653(5) 1 d D U P A 1
H34A H 1.005650 0.631112 0.732262 0.195 Uiso 0.653(5) 1 calc GR . P A 1
H34B H 1.126636 0.641728 0.780597 0.195 Uiso 0.653(5) 1 calc GR . P A 1
H34C H 1.020454 0.691465 0.765600 0.195 Uiso 0.653(5) 1 calc GR . P A 1
C35 C 1.0052(12) 0.6497(4) 0.8771(4) 0.115(3) Uani 0.653(5) 1 d D U P A 1
H35A H 1.104234 0.644924 0.877918 0.138 Uiso 0.653(5) 1 calc R . P A 1
H35B H 0.968509 0.627159 0.910687 0.138 Uiso 0.653(5) 1 calc R . P A 1
C36 C 0.9691(9) 0.7125(4) 0.8843(5) 0.101(2) Uani 0.653(5) 1 d D U P A 1
H36A H 1.015051 0.727235 0.921573 0.121 Uiso 0.653(5) 1 calc R . P A 1
H36B H 1.003969 0.733977 0.849542 0.121 Uiso 0.653(5) 1 calc R . P A 1
C37 C 0.7964(12) 0.7833(4) 0.8828(5) 0.099(3) Uani 0.653(5) 1 d D U P A 1
H37A H 0.833594 0.798210 0.845431 0.149 Uiso 0.653(5) 1 calc GR . P A 1
H37B H 0.837045 0.803397 0.917755 0.149 Uiso 0.653(5) 1 calc GR . P A 1
H37C H 0.698656 0.788975 0.881860 0.149 Uiso 0.653(5) 1 calc GR . P A 1
C38 C 0.7744(12) 0.6999(5) 0.9440(5) 0.115(3) Uani 0.653(5) 1 d D U P A 1
H38A H 0.676685 0.705456 0.944636 0.173 Uiso 0.653(5) 1 calc GR . P A 1
H38B H 0.817362 0.719385 0.978846 0.173 Uiso 0.653(5) 1 calc GR . P A 1
H38C H 0.794801 0.659045 0.946264 0.173 Uiso 0.653(5) 1 calc GR . P A 1
C39 C 0.5463(14) 0.5804(4) 0.8601(5) 0.121(3) Uani 0.653(5) 1 d D U P A 1
H39A H 0.617718 0.556653 0.843680 0.181 Uiso 0.653(5) 1 calc GR . P A 1
H39B H 0.458549 0.562806 0.850690 0.181 Uiso 0.653(5) 1 calc GR . P A 1
H39C H 0.559726 0.583603 0.904106 0.181 Uiso 0.653(5) 1 calc GR . P A 1
C40 C 0.4679(10) 0.6747(4) 0.8699(4) 0.098(3) Uani 0.653(5) 1 d D U P A 1
H40A H 0.372875 0.663988 0.864821 0.148 Uiso 0.653(5) 1 calc GR . P A 1
H40B H 0.479680 0.714254 0.856709 0.148 Uiso 0.653(5) 1 calc GR . P A 1
H40C H 0.496283 0.671154 0.912648 0.148 Uiso 0.653(5) 1 calc GR . P A 1
C41 C 0.4922(10) 0.6348(4) 0.7714(3) 0.089(2) Uani 0.653(5) 1 d D U P A 1
H41A H 0.392685 0.633312 0.772592 0.107 Uiso 0.653(5) 1 calc R . P A 1
H41B H 0.523778 0.600397 0.750172 0.107 Uiso 0.653(5) 1 calc R . P A 1
C42 C 0.5366(13) 0.6890(5) 0.7377(6) 0.085(2) Uani 0.653(5) 1 d D U P A 1
H42A H 0.493778 0.689586 0.696612 0.102 Uiso 0.653(5) 1 calc R . P A 1
H42B H 0.505979 0.723118 0.759775 0.102 Uiso 0.653(5) 1 calc R . P A 1
C43 C 0.7225(11) 0.6479(6) 0.6884(6) 0.091(3) Uani 0.653(5) 1 d D U P A 1
H43A H 0.820766 0.647486 0.685730 0.137 Uiso 0.653(5) 1 calc GR . P A 1
H43B H 0.681508 0.657277 0.648691 0.137 Uiso 0.653(5) 1 calc GR . P A 1
H43C H 0.691328 0.610266 0.701181 0.137 Uiso 0.653(5) 1 calc GR . P A 1
C44 C 0.721(2) 0.7474(6) 0.7119(13) 0.086(3) Uani 0.653(5) 1 d D U P A 1
H44A H 0.689925 0.776218 0.740367 0.129 Uiso 0.653(5) 1 calc GR . P A 1
H44B H 0.679622 0.754265 0.671730 0.129 Uiso 0.653(5) 1 calc GR . P A 1
H44C H 0.819350 0.749629 0.709588 0.129 Uiso 0.653(5) 1 calc GR . P A 1
N7 N 0.9351(12) 0.6326(6) 0.7848(6) 0.097(3) Uani 0.347(5) 1 d D U P A 2
N5 N 0.6232(14) 0.6395(6) 0.8792(6) 0.103(3) Uani 0.347(5) 1 d D U P A 2
N6 N 0.8085(15) 0.7369(6) 0.8832(7) 0.088(3) Uani 0.347(5) 1 d D U P A 2
N8 N 0.694(2) 0.6933(10) 0.7320(7) 0.078(2) Uani 0.347(5) 1 d D U P A 2
C45 C 0.5008(19) 0.6175(9) 0.8497(10) 0.108(4) Uani 0.347(5) 1 d D U P A 2
H45A H 0.441355 0.649357 0.838318 0.161 Uiso 0.347(5) 1 calc GR . P A 2
H45B H 0.454832 0.592205 0.877624 0.161 Uiso 0.347(5) 1 calc GR . P A 2
H45C H 0.523887 0.596231 0.813272 0.161 Uiso 0.347(5) 1 calc GR . P A 2
C46 C 0.699(2) 0.5969(7) 0.9126(10) 0.123(5) Uani 0.347(5) 1 d D U P A 2
H46A H 0.735082 0.568883 0.884340 0.185 Uiso 0.347(5) 1 calc GR . P A 2
H46B H 0.640869 0.577657 0.941033 0.185 Uiso 0.347(5) 1 calc GR . P A 2
H46C H 0.774285 0.615206 0.935127 0.185 Uiso 0.347(5) 1 calc GR . P A 2
C47 C 0.5982(17) 0.6900(6) 0.9121(8) 0.100(3) Uani 0.347(5) 1 d D U P A 2
H47A H 0.545405 0.679659 0.947718 0.120 Uiso 0.347(5) 1 calc R . P A 2
H47B H 0.540958 0.715152 0.886097 0.120 Uiso 0.347(5) 1 calc R . P A 2
C48 C 0.7221(15) 0.7247(9) 0.9347(8) 0.093(3) Uani 0.347(5) 1 d D U P A 2
H48A H 0.692385 0.760855 0.953137 0.112 Uiso 0.347(5) 1 calc R . P A 2
H48B H 0.773621 0.702763 0.965989 0.112 Uiso 0.347(5) 1 calc R . P A 2
C49 C 0.9457(13) 0.7469(8) 0.9090(7) 0.085(3) Uani 0.347(5) 1 d D U P A 2
H49A H 1.002815 0.762410 0.877628 0.127 Uiso 0.347(5) 1 calc GR . P A 2
H49B H 0.983715 0.710827 0.923999 0.127 Uiso 0.347(5) 1 calc GR . P A 2
H49C H 0.941528 0.774123 0.942613 0.127 Uiso 0.347(5) 1 calc GR . P A 2
C50 C 0.7631(19) 0.7910(7) 0.8562(8) 0.080(4) Uani 0.347(5) 1 d D U P A 2
H50A H 0.817117 0.799746 0.821058 0.120 Uiso 0.347(5) 1 calc GR . P A 2
H50B H 0.773720 0.821566 0.886277 0.120 Uiso 0.347(5) 1 calc GR . P A 2
H50C H 0.668021 0.787865 0.843337 0.120 Uiso 0.347(5) 1 calc GR . P A 2
C51 C 1.0718(16) 0.6446(9) 0.8077(9) 0.105(4) Uani 0.347(5) 1 d D U P A 2
H51B H 1.128699 0.611047 0.802044 0.158 Uiso 0.347(5) 1 calc GR . P A 2
H51A H 1.069998 0.653985 0.850941 0.158 Uiso 0.347(5) 1 calc GR . P A 2
H51C H 1.108485 0.676965 0.785479 0.158 Uiso 0.347(5) 1 calc GR . P A 2
C52 C 0.913(2) 0.5715(6) 0.7874(10) 0.113(5) Uani 0.347(5) 1 d D U P A 2
H52A H 0.860582 0.562283 0.822953 0.169 Uiso 0.347(5) 1 calc GR . P A 2
H52C H 0.999939 0.551790 0.790329 0.169 Uiso 0.347(5) 1 calc GR . P A 2
H52B H 0.863390 0.559074 0.750587 0.169 Uiso 0.347(5) 1 calc GR . P A 2
C53 C 0.9190(15) 0.6510(7) 0.7215(6) 0.093(3) Uani 0.347(5) 1 d D U P A 2
H53A H 0.970020 0.624574 0.695892 0.112 Uiso 0.347(5) 1 calc R . P A 2
H53B H 0.959893 0.689282 0.717655 0.112 Uiso 0.347(5) 1 calc R . P A 2
C54 C 0.7723(16) 0.6538(12) 0.6963(12) 0.083(3) Uani 0.347(5) 1 d D U P A 2
H54A H 0.771375 0.666567 0.653488 0.100 Uiso 0.347(5) 1 calc R . P A 2
H54B H 0.731212 0.615431 0.697573 0.100 Uiso 0.347(5) 1 calc R . P A 2
C55 C 0.551(2) 0.6834(11) 0.7211(11) 0.086(4) Uani 0.347(5) 1 d D U P A 2
H55A H 0.499745 0.709665 0.745895 0.129 Uiso 0.347(5) 1 calc GR . P A 2
H55B H 0.529481 0.644002 0.731965 0.129 Uiso 0.347(5) 1 calc GR . P A 2
H55C H 0.528032 0.689732 0.678154 0.129 Uiso 0.347(5) 1 calc GR . P A 2
C56 C 0.728(4) 0.7518(10) 0.718(2) 0.083(5) Uani 0.347(5) 1 d D U P A 2
H56A H 0.658372 0.777164 0.733465 0.124 Uiso 0.347(5) 1 calc GR . P A 2
H56B H 0.733803 0.756536 0.674374 0.124 Uiso 0.347(5) 1 calc GR . P A 2
H56C H 0.815156 0.761478 0.737938 0.124 Uiso 0.347(5) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P5 2.1966(14) . ?
P1 C1 1.710(4) . ?
P1 C9 1.829(4) . ?
P1 C15 1.819(4) . ?
P2 P7 2.1984(15) . ?
P2 C2 1.705(4) . ?
P2 C21 1.820(4) . ?
P2 C27 1.837(4) . ?
P3 P4 2.2226(15) . ?
P3 P7 2.2453(15) . ?
P3 C1 1.786(4) . ?
P4 P5 2.2493(15) . ?
P4 C2 1.776(4) . ?
P5 P6 2.1737(17) . ?
P6 P7 2.1711(17) . ?
Si1 C1 1.829(4) . ?
Si1 C3 1.875(4) . ?
Si1 C4 1.879(4) . ?
Si1 C5 1.875(4) . ?
Si2 C2 1.837(4) . ?
Si2 C6 1.881(5) . ?
Si2 C7 1.888(5) . ?
Si2 C8 1.871(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.390(6) . ?
C9 C14 1.391(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(6) . ?
C15 C20 1.391(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(8) . ?
C21 C26 1.389(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.356(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(6) . ?
C27 C32 1.389(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.367(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.369(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(8) . ?
C32 H32 0.9500 . ?
Li1 N1 2.105(9) . ?
Li1 N2 2.066(10) . ?
Li1 N3 2.226(9) . ?
Li1 N4 2.081(10) . ?
Li1 N7 2.130(12) . ?
Li1 N5 2.036(12) . ?
Li1 N6 2.166(12) . ?
Li1 N8 2.082(13) . ?
N1 C33 1.443(8) . ?
N1 C34 1.467(8) . ?
N1 C35 1.465(8) . ?
N2 C36 1.451(8) . ?
N2 C37 1.438(8) . ?
N2 C38 1.465(8) . ?
N3 C39 1.454(8) . ?
N3 C40 1.475(8) . ?
N3 C41 1.460(8) . ?
N4 C42 1.466(8) . ?
N4 C43 1.470(8) . ?
N4 C44 1.457(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.527(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.544(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N7 C51 1.461(9) . ?
N7 C52 1.452(9) . ?
N7 C53 1.468(9) . ?
N5 C45 1.453(9) . ?
N5 C46 1.442(9) . ?
N5 C47 1.416(18) . ?
N6 C48 1.475(9) . ?
N6 C49 1.479(9) . ?
N6 C50 1.466(9) . ?
N8 C54 1.455(10) . ?
N8 C55 1.454(10) . ?
N8 C56 1.448(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.546(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52C 0.9800 . ?
C52 H52B 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.544(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
C1 P1 P5 108.50(14) . . ?
C1 P1 C9 113.14(19) . . ?
C1 P1 C15 113.9(2) . . ?
C9 P1 P5 106.90(14) . . ?
C15 P1 P5 111.74(13) . . ?
C15 P1 C9 102.46(18) . . ?
C2 P2 P7 108.74(14) . . ?
C2 P2 C21 113.4(2) . . ?
C2 P2 C27 111.8(2) . . ?
C21 P2 P7 109.58(14) . . ?
C21 P2 C27 105.0(2) . . ?
C27 P2 P7 108.28(15) . . ?
P4 P3 P7 94.31(5) . . ?
C1 P3 P4 102.27(14) . . ?
C1 P3 P7 103.80(14) . . ?
P3 P4 P5 93.69(5) . . ?
C2 P4 P3 101.60(15) . . ?
C2 P4 P5 104.23(14) . . ?
P1 P5 P4 87.61(5) . . ?
P6 P5 P1 100.83(6) . . ?
P6 P5 P4 104.51(6) . . ?
P7 P6 P5 102.06(6) . . ?
P2 P7 P3 87.84(5) . . ?
P6 P7 P2 100.10(6) . . ?
P6 P7 P3 104.27(6) . . ?
C1 Si1 C3 110.3(2) . . ?
C1 Si1 C4 111.2(2) . . ?
C1 Si1 C5 113.8(2) . . ?
C3 Si1 C4 107.2(2) . . ?
C3 Si1 C5 106.7(2) . . ?
C5 Si1 C4 107.3(2) . . ?
C2 Si2 C6 110.3(2) . . ?
C2 Si2 C7 113.7(2) . . ?
C2 Si2 C8 111.6(2) . . ?
C6 Si2 C7 105.8(2) . . ?
C8 Si2 C6 107.6(2) . . ?
C8 Si2 C7 107.5(2) . . ?
P1 C1 P3 114.6(2) . . ?
P1 C1 Si1 128.0(2) . . ?
P3 C1 Si1 117.2(2) . . ?
P2 C2 P4 115.6(2) . . ?
P2 C2 Si2 126.1(2) . . ?
P4 C2 Si2 118.1(2) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 118.9(3) . . ?
C10 C9 C14 119.2(4) . . ?
C14 C9 P1 121.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(5) . . ?
C14 C13 H13 120.5 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.9(4) . . ?
C13 C14 H14 119.6 . . ?
C16 C15 P1 122.2(3) . . ?
C20 C15 P1 118.6(3) . . ?
C20 C15 C16 119.2(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C22 C21 P2 117.4(4) . . ?
C26 C21 P2 123.0(4) . . ?
C26 C21 C22 119.6(5) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(6) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(7) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(6) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.5(6) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 P2 122.4(3) . . ?
C28 C27 C32 118.6(4) . . ?
C32 C27 P2 118.9(4) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(5) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(5) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.3(5) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(6) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.2(5) . . ?
C31 C32 H32 119.9 . . ?
N1 Li1 N3 132.6(5) . . ?
N2 Li1 N1 90.1(4) . . ?
N2 Li1 N3 113.3(5) . . ?
N2 Li1 N4 128.5(6) . . ?
N4 Li1 N1 113.2(5) . . ?
N4 Li1 N3 84.6(5) . . ?
N7 Li1 N6 110.6(6) . . ?
N5 Li1 N7 131.1(7) . . ?
N5 Li1 N6 88.6(7) . . ?
N5 Li1 N8 120.6(9) . . ?
N8 Li1 N7 90.3(8) . . ?
N8 Li1 N6 117.8(9) . . ?
C33 N1 Li1 116.2(8) . . ?
C33 N1 C34 109.6(8) . . ?
C33 N1 C35 108.3(7) . . ?
C34 N1 Li1 113.1(7) . . ?
C35 N1 Li1 100.4(6) . . ?
C35 N1 C34 108.5(8) . . ?
C36 N2 Li1 98.8(6) . . ?
C36 N2 C38 110.4(8) . . ?
C37 N2 Li1 118.6(7) . . ?
C37 N2 C36 111.4(7) . . ?
C37 N2 C38 111.0(8) . . ?
C38 N2 Li1 106.0(7) . . ?
C39 N3 Li1 114.3(8) . . ?
C39 N3 C40 107.3(8) . . ?
C39 N3 C41 109.8(7) . . ?
C40 N3 Li1 113.5(6) . . ?
C41 N3 Li1 103.1(6) . . ?
C41 N3 C40 108.8(7) . . ?
C42 N4 Li1 104.5(9) . . ?
C42 N4 C43 108.2(8) . . ?
C43 N4 Li1 110.8(8) . . ?
C44 N4 Li1 115.0(14) . . ?
C44 N4 C42 108.6(8) . . ?
C44 N4 C43 109.5(8) . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 H35A 110.0 . . ?
N1 C35 H35B 110.0 . . ?
N1 C35 C36 108.3(8) . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
N2 C36 C35 114.2(8) . . ?
N2 C36 H36A 108.7 . . ?
N2 C36 H36B 108.7 . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
N3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C40 H40A 109.5 . . ?
N3 C40 H40B 109.5 . . ?
N3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 H41A 110.1 . . ?
N3 C41 H41B 110.1 . . ?
N3 C41 C42 108.1(8) . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 H41A 110.1 . . ?
C42 C41 H41B 110.1 . . ?
N4 C42 C41 111.1(10) . . ?
N4 C42 H42A 109.4 . . ?
N4 C42 H42B 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C51 N7 Li1 124.7(11) . . ?
C51 N7 C53 110.1(10) . . ?
C52 N7 Li1 105.2(13) . . ?
C52 N7 C51 108.6(10) . . ?
C52 N7 C53 108.5(10) . . ?
C53 N7 Li1 98.8(9) . . ?
C45 N5 Li1 112.9(13) . . ?
C46 N5 Li1 103.2(12) . . ?
C46 N5 C45 113.7(11) . . ?
C47 N5 Li1 99.8(10) . . ?
C47 N5 C45 111.6(11) . . ?
C47 N5 C46 114.5(12) . . ?
C48 N6 Li1 103.4(10) . . ?
C48 N6 C49 106.6(9) . . ?
C49 N6 Li1 124.0(11) . . ?
C50 N6 Li1 107.7(11) . . ?
C50 N6 C48 107.6(10) . . ?
C50 N6 C49 106.7(10) . . ?
C54 N8 Li1 100.6(15) . . ?
C55 N8 Li1 111.9(16) . . ?
C55 N8 C54 110.1(11) . . ?
C56 N8 Li1 112(3) . . ?
C56 N8 C54 111.1(12) . . ?
C56 N8 C55 110.4(12) . . ?
N5 C45 H45A 109.5 . . ?
N5 C45 H45B 109.5 . . ?
N5 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C46 H46A 109.5 . . ?
N5 C46 H46B 109.5 . . ?
N5 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C47 H47A 108.0 . . ?
N5 C47 H47B 108.0 . . ?
N5 C47 C48 117.1(15) . . ?
H47A C47 H47B 107.3 . . ?
C48 C47 H47A 108.0 . . ?
C48 C47 H47B 108.0 . . ?
N6 C48 C47 109.3(14) . . ?
N6 C48 H48A 109.8 . . ?
N6 C48 H48B 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
N6 C49 H49A 109.5 . . ?
N6 C49 H49B 109.5 . . ?
N6 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N6 C50 H50A 109.5 . . ?
N6 C50 H50B 109.5 . . ?
N6 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N7 C51 H51B 109.5 . . ?
N7 C51 H51A 109.5 . . ?
N7 C51 H51C 109.5 . . ?
H51B C51 H51A 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
N7 C52 H52A 109.5 . . ?
N7 C52 H52C 109.5 . . ?
N7 C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52C C52 H52B 109.5 . . ?
N7 C53 H53A 108.4 . . ?
N7 C53 H53B 108.4 . . ?
N7 C53 C54 115.4(16) . . ?
H53A C53 H53B 107.5 . . ?
C54 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
N8 C54 C53 110.1(17) . . ?
N8 C54 H54A 109.6 . . ?
N8 C54 H54B 109.6 . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.2 . . ?
N8 C55 H55A 109.5 . . ?
N8 C55 H55B 109.5 . . ?
N8 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N8 C56 H56A 109.5 . . ?
N8 C56 H56B 109.5 . . ?
N8 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
P1 C9 C10 C11 178.0(3) . . . . ?
P1 C9 C14 C13 179.5(3) . . . . ?
P1 C15 C16 C17 177.0(4) . . . . ?
P1 C15 C20 C19 -178.8(4) . . . . ?
P2 C21 C22 C23 -178.8(4) . . . . ?
P2 C21 C26 C25 179.0(4) . . . . ?
P2 C27 C28 C29 177.0(4) . . . . ?
P2 C27 C32 C31 -179.3(5) . . . . ?
P3 P4 C2 P2 -18.0(3) . . . . ?
P3 P4 C2 Si2 166.8(2) . . . . ?
P4 P3 C1 P1 -16.3(3) . . . . ?
P4 P3 C1 Si1 168.4(2) . . . . ?
P5 P1 C1 P3 -22.3(3) . . . . ?
P5 P1 C1 Si1 152.3(2) . . . . ?
P5 P1 C9 C10 144.8(3) . . . . ?
P5 P1 C9 C14 -35.2(4) . . . . ?
P5 P1 C15 C16 115.8(3) . . . . ?
P5 P1 C15 C20 -66.6(4) . . . . ?
P5 P4 C2 P2 78.9(2) . . . . ?
P5 P4 C2 Si2 -96.3(2) . . . . ?
P7 P2 C2 P4 -19.7(3) . . . . ?
P7 P2 C2 Si2 155.1(2) . . . . ?
P7 P2 C21 C22 -75.6(4) . . . . ?
P7 P2 C21 C26 105.4(4) . . . . ?
P7 P2 C27 C28 -31.8(4) . . . . ?
P7 P2 C27 C32 143.8(4) . . . . ?
P7 P3 C1 P1 81.3(2) . . . . ?
P7 P3 C1 Si1 -94.0(2) . . . . ?
C1 P1 C9 C10 25.4(4) . . . . ?
C1 P1 C9 C14 -154.5(3) . . . . ?
C1 P1 C15 C16 -120.9(4) . . . . ?
C1 P1 C15 C20 56.7(4) . . . . ?
C2 P2 C21 C22 46.0(4) . . . . ?
C2 P2 C21 C26 -132.9(4) . . . . ?
C2 P2 C27 C28 -151.5(4) . . . . ?
C2 P2 C27 C32 24.1(5) . . . . ?
C3 Si1 C1 P1 129.7(3) . . . . ?
C3 Si1 C1 P3 -55.8(3) . . . . ?
C4 Si1 C1 P1 -111.6(3) . . . . ?
C4 Si1 C1 P3 63.0(3) . . . . ?
C5 Si1 C1 P1 9.7(4) . . . . ?
C5 Si1 C1 P3 -175.7(2) . . . . ?
C6 Si2 C2 P2 131.7(3) . . . . ?
C6 Si2 C2 P4 -53.6(3) . . . . ?
C7 Si2 C2 P2 13.1(4) . . . . ?
C7 Si2 C2 P4 -172.2(2) . . . . ?
C8 Si2 C2 P2 -108.7(3) . . . . ?
C8 Si2 C2 P4 65.9(3) . . . . ?
C9 P1 C1 P3 96.1(3) . . . . ?
C9 P1 C1 Si1 -89.2(3) . . . . ?
C9 P1 C15 C16 1.7(4) . . . . ?
C9 P1 C15 C20 179.3(3) . . . . ?
C9 C10 C11 C12 2.9(7) . . . . ?
C10 C9 C14 C13 -0.5(6) . . . . ?
C10 C11 C12 C13 -1.5(8) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . . ?
C12 C13 C14 C9 1.9(7) . . . . ?
C14 C9 C10 C11 -2.0(6) . . . . ?
C15 P1 C1 P3 -147.4(2) . . . . ?
C15 P1 C1 Si1 27.2(4) . . . . ?
C15 P1 C9 C10 -97.6(3) . . . . ?
C15 P1 C9 C14 82.4(4) . . . . ?
C15 C16 C17 C18 1.9(8) . . . . ?
C16 C15 C20 C19 -1.1(7) . . . . ?
C16 C17 C18 C19 -1.5(9) . . . . ?
C17 C18 C19 C20 -0.2(9) . . . . ?
C18 C19 C20 C15 1.5(8) . . . . ?
C20 C15 C16 C17 -0.6(7) . . . . ?
C21 P2 C2 P4 -141.8(2) . . . . ?
C21 P2 C2 Si2 32.9(4) . . . . ?
C21 P2 C27 C28 85.2(4) . . . . ?
C21 P2 C27 C32 -99.2(4) . . . . ?
C21 C22 C23 C24 0.6(8) . . . . ?
C22 C21 C26 C25 0.1(7) . . . . ?
C22 C23 C24 C25 -1.7(9) . . . . ?
C23 C24 C25 C26 2.0(9) . . . . ?
C24 C25 C26 C21 -1.2(9) . . . . ?
C26 C21 C22 C23 0.2(7) . . . . ?
C27 P2 C2 P4 99.8(3) . . . . ?
C27 P2 C2 Si2 -85.5(3) . . . . ?
C27 P2 C21 C22 168.3(4) . . . . ?
C27 P2 C21 C26 -10.7(4) . . . . ?
C27 C28 C29 C30 1.2(8) . . . . ?
C28 C27 C32 C31 -3.5(8) . . . . ?
C28 C29 C30 C31 -1.6(10) . . . . ?
C29 C30 C31 C32 -0.5(11) . . . . ?
C30 C31 C32 C27 3.1(11) . . . . ?
C32 C27 C28 C29 1.4(7) . . . . ?
Li1 N1 C35 C36 -41.4(10) . . . . ?
Li1 N2 C36 C35 -43.3(9) . . . . ?
Li1 N3 C41 C42 -40.8(8) . . . . ?
Li1 N4 C42 C41 -45.8(10) . . . . ?
Li1 N7 C53 C54 -34.3(16) . . . . ?
Li1 N5 C47 C48 -48.3(16) . . . . ?
Li1 N6 C48 C47 -24.2(15) . . . . ?
Li1 N8 C54 C53 -44.4(19) . . . . ?
N1 C35 C36 N2 63.7(12) . . . . ?
N3 C41 C42 N4 62.3(11) . . . . ?
C33 N1 C35 C36 -163.7(10) . . . . ?
C34 N1 C35 C36 77.4(11) . . . . ?
C37 N2 C36 C35 -168.8(9) . . . . ?
C38 N2 C36 C35 67.4(11) . . . . ?
C39 N3 C41 C42 -163.0(9) . . . . ?
C40 N3 C41 C42 79.9(9) . . . . ?
C43 N4 C42 C41 72.3(12) . . . . ?
C44 N4 C42 C41 -168.9(14) . . . . ?
N7 C53 C54 N8 59(2) . . . . ?
N5 C47 C48 N6 54(2) . . . . ?
C45 N5 C47 C48 -167.8(16) . . . . ?
C46 N5 C47 C48 61(2) . . . . ?
C49 N6 C48 C47 -156.3(15) . . . . ?
C50 N6 C48 C47 89.6(17) . . . . ?
C51 N7 C53 C54 -166.4(17) . . . . ?
C52 N7 C53 C54 75.0(19) . . . . ?
C55 N8 C54 C53 -163(2) . . . . ?
C56 N8 C54 C53 75(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.573
_oxdiff_exptl_absorpt_empirical_full_min 0.549
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2060877'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_manchester_internal_diff_code   LSTL186
_manchester_internal_STL_name    UJB16
_manchester_internal_coll_client JB
_manchester_internal_coll_date   08/08/2018
_manchester_internal_process_date 08/08/2018
_manchester_internal_process_user JB
_manchester_internal_solution_date 01/05/2020
_manchester_internal_solution_user JB
_manchester_internal_refinement_date 01/05/2020
_manchester_internal_refinement_user AW
_manchester_internal_validation_date 01/05/2020
_manchester_internal_validation_user AW
_manchester_internal_archive_date 01/05/2020
_manchester_internal_archive_user AW
_refine_special_details          
'The TMEDA group is disordered over two orientations. The occupanices were freely refined converging at a ratio of 0.50:0.50. C-C and C-N distances were restrained to be approximately 1.55 and 1.45 A, respectively. 1,3 C-C distances in the TMEDA were restrained to be approximately equal. Enhanced rigid bond and similarity thermal restraints were applied to all atoms in the TMEDA group to aid refinement.'
_vrf_PLAT029_3                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.931 Why?
RESPONSE: Low completeness is due to instrumentation
error during collection
;
_vrf_PLAT201_3                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 1 Report
C36
RESPONSE: Isotropic atom is in a disordered component.
;
_vrf_PLAT911_3                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 538 Report
RESPONSE: Low completeness is due to instrumentation
error during collection
;
_vrf_PLAT971_3                   
;
PROBLEM: Check Calcd Positive Resid. Density on...
RESPONSE: Residual density is close to a heavy atom, and is present
despite applying the correct absorption correction. It is not 
chemically significant.
;
_vrf_PLAT972_3                   
;
PROBLEM: Check Calcd Positive Resid. Density on...
RESPONSE: Residual density is close to a heavy atom, and is present
despite applying the correct absorption correction. It is not 
chemically significant.
;
_audit_creation_date             2020-05-01
_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         'C37 H54 Cl3 Li N4 P2 Si2 U'
_chemical_formula_sum            'C37 H54 Cl3 Li N4 P2 Si2 U'
_chemical_formula_weight         1024.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         C37H54Si2N2P2UCl3Li
_chemical_oxdiff_usercomment     JB
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'
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'
U U -4.3638 13.4090 '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                   12.67099(17)
_cell_length_b                   21.4630(2)
_cell_length_c                   16.66143(17)
_cell_angle_alpha                90
_cell_angle_beta                 93.0428(11)
_cell_angle_gamma                90
_cell_volume                     4524.80(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12151
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.6070
_cell_measurement_theta_min      2.0720
_shelx_estimated_absorpt_T_max   0.329
_shelx_estimated_absorpt_T_min   0.054
_exptl_absorpt_coefficient_mu    13.126
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -14 1 0.0973
6 10 1 0.1097
-3 -13 1 0.0734
-6 -4 7 0.0355
7 4 -6 0.0710
-4 4 -9 0.2344
5 5 -9 0.0699
8 3 -4 0.0713
-4 11 4 0.0355
3 -9 -7 0.1130
-7 7 2 0.0720

_exptl_crystal_size_max          0.533
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.109
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
-0.9989 -13.9829 1.0231 0.8414 -0.5688 -0.0052
5.9952 9.9865 0.9770 -0.6853 0.3968 -0.6598
-2.9967 -12.9817 1.0233 0.8546 -0.4750 0.2295
-5.9874 -3.9724 7.0058 0.7963 0.4184 0.4191
6.9872 3.9738 -6.0076 -0.7756 -0.3752 -0.5680
-4.0038 3.9780 -8.9947 -0.5694 -0.3175 0.7931
4.9867 4.9675 -9.0047 -0.9251 -0.4811 -0.2295
7.9879 2.9787 -4.0087 -0.6469 -0.3124 -0.7576
-3.9913 11.0035 3.9819 -0.2409 0.8777 0.3853
2.9897 -9.0118 -6.9815 0.0040 -0.9599 -0.1550
-6.9902 7.0056 1.9931 -0.0335 0.6264 0.7732

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22617
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.783
_diffrn_reflns_theta_min         3.361
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -29.00   0.50    0.50    --    0.00  20.00  30.00  112
  2  ω     -3.00  59.00   0.50    0.50    --    0.00  20.00  30.00  124
  3  ω    -34.00  48.00   0.50    0.50    --   55.00  50.00  60.00  164
  4  ω    -33.00  88.00   0.50    0.50    --   55.00  50.00  30.00  242
  5  ω    -34.00  86.00   0.50    0.50    --   55.00  50.00 -30.00  240
  6  ω    115.00 143.00   0.50    0.50    --   55.00  50.00  60.00   56
  7  ω     88.00 143.00   0.50    0.50    --   55.00  50.00 120.00  110
  8  ω     78.00 144.00   0.50    0.50    --   55.00  50.00   0.00  132
  9  ω    110.00 198.00   0.50    0.50    --  110.00  40.00  90.00  176
 10  ω     44.00  70.00   0.50    0.50    --  110.00  40.00 -30.00   52
 11  ω    128.00 198.00   0.50    0.50    --  110.00  40.00  60.00  140
 12  ω     93.00 199.00   0.50    0.50    --  110.00  40.00 -30.00  212
 13  ω    140.00 192.00   0.50    0.50    --  110.00  40.00 120.00  104
 14  ω     21.00 196.00   0.50    0.50    --  110.00   0.00-180.00  350
 15  ω    136.00 166.00   0.50    0.50    --  110.00  40.00  30.00   60
 16  ω     40.00  66.00   0.50    0.50    --  110.00  40.00  30.00   52
 17  ω     96.00 198.00   0.50    0.50    --  110.00  40.00   0.00  204
 18  ω     25.00 123.00   0.50    0.50    --  110.00  40.00 120.00  196
 19  ω     32.00  57.00   0.50    0.50    --  110.00  40.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0335868000
_diffrn_orient_matrix_UB_12      -0.0537875000
_diffrn_orient_matrix_UB_13      0.0544674000
_diffrn_orient_matrix_UB_21      -0.0233157000
_diffrn_orient_matrix_UB_22      0.0472172000
_diffrn_orient_matrix_UB_23      0.0665650000
_diffrn_orient_matrix_UB_31      -0.1144407000
_diffrn_orient_matrix_UB_32      0.0060161000
_diffrn_orient_matrix_UB_33      -0.0345714000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7425
_reflns_number_total             7969
_reflns_odcompleteness_completeness 92.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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 (Sheldrick, 2015)'
_refine_diff_density_max         3.283
_refine_diff_density_min         -2.436
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7969
_refine_ls_number_restraints     247
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.036
_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)+(0.1016P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1240
_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. Restrained distances
 N4-C37A = N4-C37 = N4-C36 = N4-C36A = N4-C35 = N4-C35A = N3-C32A = N3-C32 =
 N3-C33A = N3-C33 = N3-C34A = N3-C34
 1.45 with sigma of 0.01
 C35A-C34A = C34-C35
 1.55 with sigma of 0.01
 C34A-C32A \\sim C34A-C33A \\sim C36A-C35A \\sim C35A-C37A \\sim C35-C37 \\sim
C36-C35 \\sim C34-C32 ~
 C33-C34
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N3 \\sim N4 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim
C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N3, N4, C32, C33, C34, C35, C36, C37, C32A, C33A, C34A, C35A, C36A, C37A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=
 Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37A)=Sof(H37D)=Sof(H37E)=
 Sof(H37F)=1-FVAR(1)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=
 Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C34A(H34C,H34D), C35A(H35C,H35D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C32A(H32D,H32E,H32F),
 C33A(H33D,H33E,H33F), C36A(H36D,H36E,H36F), C37A(H37D,H37E,H37F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
U1 U 0.74988(2) 0.35653(2) 0.30763(2) 0.02781(10) Uani 1 1 d . . . . .
Cl1 Cl 0.69500(13) 0.25633(5) 0.22618(8) 0.0544(4) Uani 1 1 d . . . . .
Cl2 Cl 0.82158(13) 0.43946(6) 0.42096(8) 0.0481(3) Uani 1 1 d . . . . .
Cl3 Cl 0.81193(11) 0.27561(5) 0.42978(7) 0.0432(3) Uani 1 1 d . . . . .
P1 P 0.80850(9) 0.42630(5) 0.16035(7) 0.0275(2) Uani 1 1 d . . . . .
P2 P 0.57522(8) 0.43696(5) 0.23663(6) 0.0259(2) Uani 1 1 d . . . . .
Si1 Si 1.01697(12) 0.36526(6) 0.22540(9) 0.0337(3) Uani 1 1 d . . . . .
Si2 Si 0.46945(12) 0.35988(6) 0.36500(9) 0.0339(3) Uani 1 1 d . . . . .
N1 N 0.8828(3) 0.38107(16) 0.2180(2) 0.0300(8) Uani 1 1 d . . . . .
N2 N 0.5723(3) 0.39132(18) 0.3147(2) 0.0320(8) Uani 1 1 d . . . . .
N3 N 0.8129(5) 0.3625(2) 0.6265(3) 0.0660(15) Uani 1 1 d D U . . .
N4 N 1.0208(5) 0.3619(2) 0.5582(4) 0.0657(15) Uani 1 1 d D U . . .
C1 C 0.6990(4) 0.4273(2) 0.2092(3) 0.0324(10) Uani 1 1 d . . . . .
C2 C 0.8627(4) 0.5030(2) 0.1446(2) 0.0296(8) Uani 1 1 d . . . . .
C3 C 0.8123(4) 0.5545(2) 0.1768(3) 0.0342(9) Uani 1 1 d . . . . .
H3 H 0.752271 0.548487 0.207718 0.041 Uiso 1 1 calc R . . . .
C4 C 0.8494(4) 0.6143(2) 0.1639(3) 0.0427(11) Uani 1 1 d . . . . .
H4 H 0.814878 0.648968 0.186269 0.051 Uiso 1 1 calc R . . . .
C5 C 0.9365(5) 0.6237(3) 0.1186(3) 0.0452(12) Uani 1 1 d . . . . .
H5 H 0.961026 0.664699 0.109058 0.054 Uiso 1 1 calc R . . . .
C6 C 0.9871(5) 0.5733(3) 0.0875(4) 0.0503(13) Uani 1 1 d . . . . .
H6 H 1.048155 0.579518 0.057765 0.060 Uiso 1 1 calc R . . . .
C7 C 0.9499(4) 0.5129(2) 0.0993(3) 0.0431(12) Uani 1 1 d . . . . .
H7 H 0.984340 0.478497 0.076225 0.052 Uiso 1 1 calc R . . . .
C8 C 0.7881(4) 0.3937(2) 0.0608(3) 0.0296(9) Uani 1 1 d . . . . .
C9 C 0.8052(4) 0.3301(2) 0.0474(3) 0.0350(10) Uani 1 1 d . . . . .
H9 H 0.835980 0.304696 0.089141 0.042 Uiso 1 1 calc R . . . .
C10 C 0.7770(4) 0.3044(3) -0.0270(3) 0.0440(12) Uani 1 1 d . . . . .
H10 H 0.787356 0.261142 -0.035627 0.053 Uiso 1 1 calc R . . . .
C11 C 0.7342(5) 0.3406(3) -0.0887(3) 0.0476(13) Uani 1 1 d . . . . .
H11 H 0.715846 0.322607 -0.139609 0.057 Uiso 1 1 calc R . . . .
C12 C 0.7180(5) 0.4039(3) -0.0757(3) 0.0474(13) Uani 1 1 d . . . . .
H12 H 0.688975 0.429243 -0.118071 0.057 Uiso 1 1 calc R . . . .
C13 C 0.7439(4) 0.4300(2) -0.0016(3) 0.0397(11) Uani 1 1 d . . . . .
H13 H 0.731464 0.473081 0.007019 0.048 Uiso 1 1 calc R . . . .
C14 C 1.0376(5) 0.3024(3) 0.3020(4) 0.0510(13) Uani 1 1 d . . . . .
H14A H 1.025131 0.319053 0.355417 0.076 Uiso 1 1 calc GR . . . .
H14B H 1.110253 0.286867 0.301167 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.988137 0.268151 0.289606 0.076 Uiso 1 1 calc GR . . . .
C15 C 1.0660(4) 0.3348(2) 0.1291(3) 0.0426(11) Uani 1 1 d . . . . .
H15A H 1.028125 0.296339 0.114094 0.064 Uiso 1 1 calc GR . . . .
H15B H 1.141856 0.326008 0.136148 0.064 Uiso 1 1 calc GR . . . .
H15C H 1.053792 0.365927 0.086673 0.064 Uiso 1 1 calc GR . . . .
C16 C 1.0943(5) 0.4344(3) 0.2618(4) 0.0513(14) Uani 1 1 d . . . . .
H16A H 1.091332 0.466716 0.220183 0.077 Uiso 1 1 calc GR . . . .
H16B H 1.168051 0.422240 0.273764 0.077 Uiso 1 1 calc GR . . . .
H16C H 1.064362 0.450656 0.310627 0.077 Uiso 1 1 calc GR . . . .
C17 C 0.4747(4) 0.4173(2) 0.1601(3) 0.0302(9) Uani 1 1 d . . . . .
C18 C 0.3718(4) 0.4412(2) 0.1606(3) 0.0359(10) Uani 1 1 d . . . . .
H18 H 0.353372 0.469275 0.201692 0.043 Uiso 1 1 calc R . . . .
C19 C 0.2965(4) 0.4237(2) 0.1008(3) 0.0449(12) Uani 1 1 d . . . . .
H19 H 0.226711 0.439801 0.101320 0.054 Uiso 1 1 calc R . . . .
C20 C 0.3227(5) 0.3830(3) 0.0410(3) 0.0492(13) Uani 1 1 d . . . . .
H20 H 0.270833 0.371124 0.000612 0.059 Uiso 1 1 calc R . . . .
C21 C 0.4257(6) 0.3593(2) 0.0395(4) 0.0483(15) Uani 1 1 d . . . . .
H21 H 0.444004 0.331256 -0.001704 0.058 Uiso 1 1 calc R . . . .
C22 C 0.5007(4) 0.3771(2) 0.0989(3) 0.0393(10) Uani 1 1 d . . . . .
H22 H 0.570770 0.361639 0.097678 0.047 Uiso 1 1 calc R . . . .
C23 C 0.5527(4) 0.5172(2) 0.2638(3) 0.0307(9) Uani 1 1 d . . . . .
C24 C 0.5767(4) 0.5372(2) 0.3422(3) 0.0399(11) Uani 1 1 d . . . . .
H24 H 0.591297 0.507433 0.383476 0.048 Uiso 1 1 calc R . . . .
C25 C 0.5794(5) 0.6001(3) 0.3606(4) 0.0557(15) Uani 1 1 d . . . . .
H25 H 0.595647 0.613205 0.414255 0.067 Uiso 1 1 calc R . . . .
C26 C 0.5584(7) 0.6440(2) 0.3008(5) 0.0612(19) Uani 1 1 d . . . . .
H26 H 0.562316 0.687187 0.313315 0.073 Uiso 1 1 calc R . . . .
C27 C 0.5318(6) 0.6251(3) 0.2229(4) 0.0570(16) Uani 1 1 d . . . . .
H27 H 0.514924 0.655205 0.182368 0.068 Uiso 1 1 calc R . . . .
C28 C 0.5297(4) 0.5619(2) 0.2040(3) 0.0400(11) Uani 1 1 d . . . . .
H28 H 0.512717 0.549027 0.150297 0.048 Uiso 1 1 calc R . . . .
C29 C 0.3801(5) 0.4221(3) 0.4001(4) 0.0525(14) Uani 1 1 d . . . . .
H29A H 0.420121 0.450161 0.436857 0.079 Uiso 1 1 calc GR . . . .
H29B H 0.322198 0.403114 0.428159 0.079 Uiso 1 1 calc GR . . . .
H29C H 0.351137 0.445860 0.353758 0.079 Uiso 1 1 calc GR . . . .
C30 C 0.3906(5) 0.3037(3) 0.2994(3) 0.0566(16) Uani 1 1 d . . . . .
H30A H 0.359426 0.325735 0.252412 0.085 Uiso 1 1 calc GR . . . .
H30B H 0.334144 0.285509 0.329953 0.085 Uiso 1 1 calc GR . . . .
H30C H 0.436978 0.270436 0.281666 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.5286(4) 0.3175(3) 0.4534(3) 0.0471(12) Uani 1 1 d . . . . .
H31A H 0.572334 0.283185 0.435110 0.071 Uiso 1 1 calc GR . . . .
H31B H 0.472230 0.300812 0.485204 0.071 Uiso 1 1 calc GR . . . .
H31C H 0.572550 0.346170 0.486524 0.071 Uiso 1 1 calc GR . . . .
Li1 Li 0.8676(9) 0.3592(4) 0.5109(7) 0.045(2) Uani 1 1 d . . . . .
C32 C 0.753(2) 0.3050(11) 0.6366(19) 0.057(5) Uani 0.504(9) 1 d D U P A 1
H32A H 0.704297 0.298748 0.589722 0.086 Uiso 0.504(9) 1 calc GR . P A 1
H32B H 0.713228 0.307965 0.685154 0.086 Uiso 0.504(9) 1 calc GR . P A 1
H32C H 0.802250 0.269711 0.641560 0.086 Uiso 0.504(9) 1 calc GR . P A 1
C33 C 0.7717(16) 0.4228(7) 0.6447(15) 0.089(5) Uani 0.504(9) 1 d D U P A 1
H33A H 0.808741 0.454610 0.614763 0.133 Uiso 0.504(9) 1 calc GR . P A 1
H33B H 0.782301 0.430741 0.702449 0.133 Uiso 0.504(9) 1 calc GR . P A 1
H33C H 0.696061 0.424130 0.629226 0.133 Uiso 0.504(9) 1 calc GR . P A 1
C34 C 0.9173(7) 0.3543(6) 0.6692(8) 0.070(3) Uani 0.504(9) 1 d D U P A 1
H34A H 0.931255 0.308971 0.673008 0.084 Uiso 0.504(9) 1 calc R . P A 1
H34B H 0.911376 0.369749 0.724761 0.084 Uiso 0.504(9) 1 calc R . P A 1
C35 C 1.0167(10) 0.3854(6) 0.6352(5) 0.068(2) Uani 0.504(9) 1 d D U P A 1
H35A H 1.009350 0.431299 0.634239 0.082 Uiso 0.504(9) 1 calc R . P A 1
H35B H 1.081271 0.374238 0.668133 0.082 Uiso 0.504(9) 1 calc R . P A 1
C36 C 1.0764(12) 0.3048(5) 0.5496(10) 0.060(4) Uiso 0.504(9) 1 d D U P A 1
H36A H 1.066873 0.278438 0.596677 0.090 Uiso 0.504(9) 1 calc GR . P A 1
H36B H 1.151827 0.313511 0.545134 0.090 Uiso 0.504(9) 1 calc GR . P A 1
H36C H 1.048921 0.283189 0.501072 0.090 Uiso 0.504(9) 1 calc GR . P A 1
C37 C 1.0873(10) 0.4068(5) 0.5096(6) 0.060(3) Uani 0.504(9) 1 d D U P A 1
H37A H 1.105045 0.386845 0.459167 0.090 Uiso 0.504(9) 1 calc GR . P A 1
H37B H 1.152533 0.417310 0.540990 0.090 Uiso 0.504(9) 1 calc GR . P A 1
H37C H 1.046868 0.444934 0.497735 0.090 Uiso 0.504(9) 1 calc GR . P A 1
C32A C 0.752(2) 0.3085(12) 0.6507(18) 0.057(5) Uani 0.496(9) 1 d D U P A 2
H32D H 0.683054 0.308616 0.621713 0.085 Uiso 0.496(9) 1 calc GR . P A 2
H32E H 0.743055 0.310410 0.708657 0.085 Uiso 0.496(9) 1 calc GR . P A 2
H32F H 0.790446 0.270339 0.638004 0.085 Uiso 0.496(9) 1 calc GR . P A 2
C33A C 0.7337(12) 0.4126(7) 0.6350(14) 0.076(4) Uani 0.496(9) 1 d D U P A 2
H33D H 0.765810 0.452951 0.623611 0.114 Uiso 0.496(9) 1 calc GR . P A 2
H33E H 0.709802 0.412555 0.689970 0.114 Uiso 0.496(9) 1 calc GR . P A 2
H33F H 0.673231 0.405349 0.597016 0.114 Uiso 0.496(9) 1 calc GR . P A 2
C34A C 0.8992(8) 0.3736(7) 0.6848(7) 0.066(2) Uani 0.496(9) 1 d D U P A 2
H34C H 0.885786 0.354688 0.737522 0.079 Uiso 0.496(9) 1 calc R . P A 2
H34D H 0.913367 0.418701 0.692013 0.079 Uiso 0.496(9) 1 calc R . P A 2
C35A C 0.9901(10) 0.3404(5) 0.6438(5) 0.065(2) Uani 0.496(9) 1 d D U P A 2
H35C H 0.972104 0.295564 0.640320 0.078 Uiso 0.496(9) 1 calc R . P A 2
H35D H 1.054199 0.344018 0.680211 0.078 Uiso 0.496(9) 1 calc R . P A 2
C36A C 1.0615(13) 0.4233(5) 0.5709(9) 0.072(4) Uani 0.496(9) 1 d D U P A 2
H36D H 1.093172 0.437910 0.521871 0.108 Uiso 0.496(9) 1 calc GR . P A 2
H36E H 1.115440 0.422729 0.615276 0.108 Uiso 0.496(9) 1 calc GR . P A 2
H36F H 1.004025 0.451344 0.584172 0.108 Uiso 0.496(9) 1 calc GR . P A 2
C37A C 1.0930(10) 0.3132(5) 0.5348(8) 0.046(3) Uiso 0.496(9) 1 d D U P A 2
H37D H 1.059469 0.272389 0.540659 0.069 Uiso 0.496(9) 1 calc GR . P A 2
H37E H 1.157941 0.315077 0.569320 0.069 Uiso 0.496(9) 1 calc GR . P A 2
H37F H 1.110054 0.319273 0.478651 0.069 Uiso 0.496(9) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Cl1 2.6173(12) . ?
U1 Cl2 2.7160(12) . ?
U1 Cl3 2.7579(11) . ?
U1 N1 2.369(4) . ?
U1 N2 2.380(4) . ?
U1 C1 2.302(5) . ?
Cl2 Li1 2.336(9) . ?
Cl3 Li1 2.333(9) . ?
P1 N1 1.630(4) . ?
P1 C1 1.645(5) . ?
P1 C2 1.809(4) . ?
P1 C8 1.807(5) . ?
P2 N2 1.631(4) . ?
P2 C1 1.670(5) . ?
P2 C17 1.804(4) . ?
P2 C23 1.808(4) . ?
Si1 N1 1.731(4) . ?
Si1 C14 1.866(6) . ?
Si1 C15 1.869(5) . ?
Si1 C16 1.863(5) . ?
Si2 N2 1.723(4) . ?
Si2 C29 1.865(6) . ?
Si2 C30 1.880(5) . ?
Si2 C31 1.855(5) . ?
N3 Li1 2.083(14) . ?
N3 C32 1.461(9) . ?
N3 C33 1.433(8) . ?
N3 C34 1.480(8) . ?
N3 C32A 1.457(9) . ?
N3 C33A 1.482(9) . ?
N3 C34A 1.444(8) . ?
N4 Li1 2.057(12) . ?
N4 C35 1.383(7) . ?
N4 C36 1.425(8) . ?
N4 C37 1.539(8) . ?
N4 C35A 1.568(8) . ?
N4 C36A 1.427(8) . ?
N4 C37A 1.456(8) . ?
C2 C3 1.396(6) . ?
C2 C7 1.387(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(7) . ?
C8 C13 1.392(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(7) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.401(7) . ?
C17 C22 1.388(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(6) . ?
C23 C28 1.404(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(7) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Li1 C35 2.786(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.558(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.545(9) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 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
Cl1 U1 Cl2 165.66(4) . . ?
Cl1 U1 Cl3 85.56(4) . . ?
Cl2 U1 Cl3 80.10(4) . . ?
N1 U1 Cl1 91.95(10) . . ?
N1 U1 Cl2 94.00(10) . . ?
N1 U1 Cl3 114.88(9) . . ?
N1 U1 N2 131.87(12) . . ?
N2 U1 Cl1 93.31(10) . . ?
N2 U1 Cl2 92.41(10) . . ?
N2 U1 Cl3 113.21(9) . . ?
C1 U1 Cl1 96.67(13) . . ?
C1 U1 Cl2 97.67(13) . . ?
C1 U1 Cl3 177.73(13) . . ?
C1 U1 N1 65.52(15) . . ?
C1 U1 N2 66.35(15) . . ?
Li1 Cl2 U1 91.5(2) . . ?
Li1 Cl3 U1 90.5(2) . . ?
N1 P1 C1 101.1(2) . . ?
N1 P1 C2 114.6(2) . . ?
N1 P1 C8 111.1(2) . . ?
C1 P1 C2 113.3(2) . . ?
C1 P1 C8 112.1(2) . . ?
C8 P1 C2 104.89(19) . . ?
N2 P2 C1 101.9(2) . . ?
N2 P2 C17 112.25(19) . . ?
N2 P2 C23 111.2(2) . . ?
C1 P2 C17 114.6(2) . . ?
C1 P2 C23 110.5(2) . . ?
C17 P2 C23 106.5(2) . . ?
N1 Si1 C14 107.0(2) . . ?
N1 Si1 C15 112.2(2) . . ?
N1 Si1 C16 111.4(2) . . ?
C14 Si1 C15 107.0(3) . . ?
C16 Si1 C14 107.6(3) . . ?
C16 Si1 C15 111.4(3) . . ?
N2 Si2 C29 111.0(2) . . ?
N2 Si2 C30 111.2(2) . . ?
N2 Si2 C31 107.1(2) . . ?
C29 Si2 C30 109.2(3) . . ?
C31 Si2 C29 109.2(3) . . ?
C31 Si2 C30 109.1(3) . . ?
P1 N1 U1 95.51(16) . . ?
P1 N1 Si1 133.9(2) . . ?
Si1 N1 U1 129.78(19) . . ?
P2 N2 U1 94.99(17) . . ?
P2 N2 Si2 132.3(2) . . ?
Si2 N2 U1 130.0(2) . . ?
C32 N3 Li1 106.1(16) . . ?
C32 N3 C34 107.4(8) . . ?
C33 N3 Li1 111.6(12) . . ?
C33 N3 C32 123(2) . . ?
C33 N3 C34 109.4(7) . . ?
C34 N3 Li1 96.2(7) . . ?
C32A N3 Li1 115.8(15) . . ?
C32A N3 C33A 100.5(18) . . ?
C33A N3 Li1 111.9(11) . . ?
C34A N3 Li1 110.5(7) . . ?
C34A N3 C32A 109.6(8) . . ?
C34A N3 C33A 107.9(6) . . ?
C35 N4 Li1 106.5(7) . . ?
C35 N4 C36 116.7(8) . . ?
C35 N4 C37 108.0(6) . . ?
C36 N4 Li1 113.6(8) . . ?
C36 N4 C37 101.4(10) . . ?
C37 N4 Li1 110.4(7) . . ?
C35A N4 Li1 93.8(7) . . ?
C36A N4 Li1 114.2(8) . . ?
C36A N4 C35A 104.0(6) . . ?
C36A N4 C37A 118.4(10) . . ?
C37A N4 Li1 118.1(7) . . ?
C37A N4 C35A 102.8(6) . . ?
P1 C1 U1 97.6(2) . . ?
P1 C1 P2 165.0(3) . . ?
P2 C1 U1 96.8(2) . . ?
C3 C2 P1 118.7(3) . . ?
C7 C2 P1 122.5(4) . . ?
C7 C2 C3 118.8(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(5) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 120.2(5) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 P1 120.5(3) . . ?
C13 C8 P1 120.0(4) . . ?
C13 C8 C9 119.1(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(5) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.5(5) . . ?
C12 C13 H13 119.8 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P2 122.2(3) . . ?
C22 C17 P2 118.5(4) . . ?
C22 C17 C18 119.3(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 H21 120.4 . . ?
C17 C22 C21 121.0(5) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 P2 120.0(4) . . ?
C24 C23 C28 118.8(4) . . ?
C28 C23 P2 120.2(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(5) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.9(5) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.3(5) . . ?
C27 C28 H28 119.8 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cl2 Li1 C35 117.7(4) . . ?
Cl3 Li1 Cl2 97.9(4) . . ?
Cl3 Li1 C35 139.3(5) . . ?
N3 Li1 Cl2 119.0(5) . . ?
N3 Li1 Cl3 117.2(5) . . ?
N3 Li1 C35 63.3(4) . . ?
N4 Li1 Cl2 115.0(5) . . ?
N4 Li1 Cl3 119.6(5) . . ?
N4 Li1 N3 89.9(5) . . ?
N4 Li1 C35 28.4(3) . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 107.4 . . ?
N3 C34 H34B 107.4 . . ?
N3 C34 C35 119.6(10) . . ?
H34A C34 H34B 107.0 . . ?
C35 C34 H34A 107.4 . . ?
C35 C34 H34B 107.4 . . ?
N4 C35 Li1 45.0(5) . . ?
N4 C35 C34 104.6(9) . . ?
N4 C35 H35A 110.8 . . ?
N4 C35 H35B 110.8 . . ?
Li1 C35 H35A 97.4 . . ?
Li1 C35 H35B 150.6 . . ?
C34 C35 Li1 69.8(7) . . ?
C34 C35 H35A 110.8 . . ?
C34 C35 H35B 110.8 . . ?
H35A C35 H35B 108.9 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C32A H32D 109.5 . . ?
N3 C32A H32E 109.5 . . ?
N3 C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N3 C33A H33D 109.5 . . ?
N3 C33A H33E 109.5 . . ?
N3 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
N3 C34A H34C 111.7 . . ?
N3 C34A H34D 111.7 . . ?
N3 C34A C35A 100.5(9) . . ?
H34C C34A H34D 109.4 . . ?
C35A C34A H34C 111.7 . . ?
C35A C34A H34D 111.7 . . ?
N4 C35A H35C 107.4 . . ?
N4 C35A H35D 107.4 . . ?
C34A C35A N4 119.5(10) . . ?
C34A C35A H35C 107.4 . . ?
C34A C35A H35D 107.4 . . ?
H35C C35A H35D 107.0 . . ?
N4 C36A H36D 109.5 . . ?
N4 C36A H36E 109.5 . . ?
N4 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
N4 C37A H37D 109.5 . . ?
N4 C37A H37E 109.5 . . ?
N4 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 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
P1 C2 C3 C4 -177.9(4) . . . . ?
P1 C2 C7 C6 178.6(4) . . . . ?
P1 C8 C9 C10 172.2(4) . . . . ?
P1 C8 C13 C12 -173.4(4) . . . . ?
P2 C17 C18 C19 -178.8(4) . . . . ?
P2 C17 C22 C21 178.4(4) . . . . ?
P2 C23 C24 C25 167.5(4) . . . . ?
P2 C23 C28 C27 -168.0(5) . . . . ?
N1 P1 C1 U1 -4.7(2) . . . . ?
N1 P1 C1 P2 -168.3(13) . . . . ?
N1 P1 C2 C3 -112.6(4) . . . . ?
N1 P1 C2 C7 69.9(5) . . . . ?
N1 P1 C8 C9 19.3(4) . . . . ?
N1 P1 C8 C13 -168.0(4) . . . . ?
N2 P2 C1 U1 0.8(2) . . . . ?
N2 P2 C1 P1 164.4(13) . . . . ?
N2 P2 C17 C18 86.5(4) . . . . ?
N2 P2 C17 C22 -93.4(4) . . . . ?
N2 P2 C23 C24 25.3(5) . . . . ?
N2 P2 C23 C28 -166.4(4) . . . . ?
N3 C34 C35 N4 -57.6(14) . . . . ?
N3 C34 C35 Li1 -28.5(9) . . . . ?
N3 C34A C35A N4 59.2(13) . . . . ?
C1 P1 N1 U1 4.5(2) . . . . ?
C1 P1 N1 Si1 -165.4(3) . . . . ?
C1 P1 C2 C3 2.7(4) . . . . ?
C1 P1 C2 C7 -174.8(4) . . . . ?
C1 P1 C8 C9 -93.0(4) . . . . ?
C1 P1 C8 C13 79.8(4) . . . . ?
C1 P2 N2 U1 -0.7(2) . . . . ?
C1 P2 N2 Si2 -162.8(3) . . . . ?
C1 P2 C17 C18 -158.0(4) . . . . ?
C1 P2 C17 C22 22.2(5) . . . . ?
C1 P2 C23 C24 -87.1(4) . . . . ?
C1 P2 C23 C28 81.2(5) . . . . ?
C2 P1 N1 U1 126.76(18) . . . . ?
C2 P1 N1 Si1 -43.2(4) . . . . ?
C2 P1 C1 U1 -127.77(19) . . . . ?
C2 P1 C1 P2 68.6(14) . . . . ?
C2 P1 C8 C9 143.6(4) . . . . ?
C2 P1 C8 C13 -43.6(4) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C3 C2 C7 C6 1.1(8) . . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?
C4 C5 C6 C7 1.8(9) . . . . ?
C5 C6 C7 C2 -1.9(9) . . . . ?
C7 C2 C3 C4 -0.4(7) . . . . ?
C8 P1 N1 U1 -114.58(18) . . . . ?
C8 P1 N1 Si1 75.5(4) . . . . ?
C8 P1 C1 U1 113.7(2) . . . . ?
C8 P1 C1 P2 -49.9(14) . . . . ?
C8 P1 C2 C3 125.3(4) . . . . ?
C8 P1 C2 C7 -52.2(5) . . . . ?
C8 C9 C10 C11 1.2(8) . . . . ?
C9 C8 C13 C12 -0.5(7) . . . . ?
C9 C10 C11 C12 -0.7(9) . . . . ?
C10 C11 C12 C13 -0.5(9) . . . . ?
C11 C12 C13 C8 1.1(9) . . . . ?
C13 C8 C9 C10 -0.6(7) . . . . ?
C14 Si1 N1 U1 17.8(3) . . . . ?
C14 Si1 N1 P1 -175.3(3) . . . . ?
C15 Si1 N1 U1 134.8(3) . . . . ?
C15 Si1 N1 P1 -58.3(4) . . . . ?
C16 Si1 N1 U1 -99.5(3) . . . . ?
C16 Si1 N1 P1 67.4(4) . . . . ?
C17 P2 N2 U1 122.31(18) . . . . ?
C17 P2 N2 Si2 -39.7(4) . . . . ?
C17 P2 C1 U1 -120.7(2) . . . . ?
C17 P2 C1 P1 42.9(14) . . . . ?
C17 P2 C23 C24 147.9(4) . . . . ?
C17 P2 C23 C28 -43.8(5) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
C18 C17 C22 C21 -1.4(7) . . . . ?
C18 C19 C20 C21 -0.4(8) . . . . ?
C19 C20 C21 C22 0.0(9) . . . . ?
C20 C21 C22 C17 0.9(8) . . . . ?
C22 C17 C18 C19 1.0(7) . . . . ?
C23 P2 N2 U1 -118.44(19) . . . . ?
C23 P2 N2 Si2 79.5(4) . . . . ?
C23 P2 C1 U1 119.0(2) . . . . ?
C23 P2 C1 P1 -77.4(13) . . . . ?
C23 P2 C17 C18 -35.4(4) . . . . ?
C23 P2 C17 C22 144.7(4) . . . . ?
C23 C24 C25 C26 -0.2(10) . . . . ?
C24 C23 C28 C27 0.5(8) . . . . ?
C24 C25 C26 C27 1.8(12) . . . . ?
C25 C26 C27 C28 -2.3(12) . . . . ?
C26 C27 C28 C23 1.2(10) . . . . ?
C28 C23 C24 C25 -1.0(8) . . . . ?
C29 Si2 N2 U1 147.2(3) . . . . ?
C29 Si2 N2 P2 -56.5(4) . . . . ?
C30 Si2 N2 U1 -91.0(3) . . . . ?
C30 Si2 N2 P2 65.4(4) . . . . ?
C31 Si2 N2 U1 28.1(3) . . . . ?
C31 Si2 N2 P2 -175.6(3) . . . . ?
Li1 N3 C34 C35 37.0(11) . . . . ?
Li1 N3 C34A C35A -32.0(11) . . . . ?
Li1 N4 C35 C34 40.1(10) . . . . ?
Li1 N4 C35A C34A -49.7(10) . . . . ?
C32 N3 C34 C35 146(2) . . . . ?
C33 N3 C34 C35 -78.5(18) . . . . ?
C36 N4 C35 Li1 -128.1(10) . . . . ?
C36 N4 C35 C34 -87.9(13) . . . . ?
C37 N4 C35 Li1 118.6(8) . . . . ?
C37 N4 C35 C34 158.7(9) . . . . ?
C32A N3 C34A C35A 97(2) . . . . ?
C33A N3 C34A C35A -154.6(13) . . . . ?
C36A N4 C35A C34A 66.4(13) . . . . ?
C37A N4 C35A C34A -169.7(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.223
_oxdiff_exptl_absorpt_empirical_full_min 0.433
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2060878'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_manchester_internal_diff_code   lstl231
_manchester_internal_STL_name    UJB32
_manchester_internal_coll_client JB
_manchester_internal_coll_date   29/01/2019
_manchester_internal_process_date 29/01/2019
_manchester_internal_process_user JB
_manchester_internal_solution_date 29/01/2019
_manchester_internal_solution_user JB
_manchester_internal_refinement_date 29/01/2019
_manchester_internal_refinement_user JB
_manchester_internal_validation_date 29/01/2019
_manchester_internal_validation_user JB
_manchester_internal_archive_date 31/01/2019
_manchester_internal_archive_user AW
_refine_special_details          ?
_audit_creation_date             2019-01-31
_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         'C94 H114 N4 P10 Si6 U2, 2(C6 H6)'
_chemical_formula_sum            'C106 H126 N4 P10 Si6 U2'
_chemical_formula_weight         2410.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C53 H63 U P5 Si3 N2'
_chemical_oxdiff_usercomment     jb
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'
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'
U U -4.3638 13.4090 '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                   13.8687(2)
_cell_length_b                   14.1074(3)
_cell_length_c                   15.5642(2)
_cell_angle_alpha                113.276(2)
_cell_angle_beta                 106.9110(10)
_cell_angle_gamma                90.1380(10)
_cell_volume                     2652.39(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    24470
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0390
_cell_measurement_theta_min      3.2090
_shelx_estimated_absorpt_T_max   0.656
_shelx_estimated_absorpt_T_min   0.410
_exptl_absorpt_coefficient_mu    10.968
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
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            'clear brownish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 -1 5 0.0288
2 8 -8 0.0402
6 0 -9 0.0504
1 1 8 0.0108
-7 0 -3 0.0255
9 0 -2 0.0469
3 -9 4 0.0184
-6 -7 5 0.0153
-2 3 -9 0.0241
-2 5 6 0.0322
7 2 2 0.0290

_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.042
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.0000 -1.0000 5.0000 -0.6142 -0.8167 -0.0376
2.0000 8.0000 -8.0000 -0.0009 0.4492 0.8962
6.0000 -0.0000 -9.0000 -0.0590 1.0385 0.0366
1.0000 1.0000 8.0000 0.7696 -0.6506 -0.0251
-7.0000 0.0000 -3.0000 -0.9673 -0.0961 0.1463
9.0000 -0.0000 -2.0000 0.7942 0.6076 -0.1061
3.0000 -9.0000 4.0000 0.1701 0.1658 -1.0165
-6.0000 -7.0000 5.0000 -0.6002 -0.4367 -0.6929
-2.0000 3.0000 -9.0000 -0.7504 0.5291 0.4610
-2.0000 5.0000 6.0000 0.5015 -0.7879 0.4546
7.0000 2.0000 2.0000 0.9912 0.1012 0.0712

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33479
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.370
_diffrn_reflns_theta_min         3.260
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     67.00 133.00   0.50    0.50    --   44.80  20.00-180.00  132
  2  ω     79.00 128.00   0.50    0.50    --   44.80  60.00 -30.00   98
  3  ω     68.00 123.00   0.50    0.50    --   44.80  60.00-120.00  110
  4  ω    -45.00 134.00   0.50    0.50    --   44.80  60.00 150.00  358
  5  ω     42.00  68.00   0.50    0.50    --   44.80  20.00 -60.00   52
  6  ω     85.00 110.00   0.50    0.50    --   44.80  20.00 -60.00   50
  7  ω     -8.00  19.00   0.50    0.50    --   44.80  20.00 -60.00   54
  8  ω    -45.00  40.00   0.50    0.50    --   44.80  60.00 -30.00  170
  9  ω    -45.00  28.00   0.50    0.50    --   44.80  60.00-120.00  146
 10  ω     20.00 197.00   0.50    0.50    --  108.20  50.00  30.00  354
 11  ω    125.00 164.00   0.50    0.50    --  108.20  50.00  90.00   78
 12  ω    103.00 132.00   0.50    0.50    --  108.20  50.00-150.00   58
 13  ω     37.00  63.00   0.50    0.50    --  108.20  50.00-120.00   52
 14  ω     75.00 152.00   0.50    0.50    --  108.20  50.00-120.00  154
 15  ω     20.00 189.00   0.50    0.50    --  108.20  50.00 -90.00  338
 16  ω    151.00 187.00   0.50    0.50    --  108.20  50.00 -30.00   72
 17  ω    143.00 170.00   0.50    0.50    --  108.20  50.00   0.00   54
 18  ω     22.00 143.00   0.50    0.50    --  108.20  50.00 -30.00  242
 19  ω    135.00 194.00   0.50    0.50    --  108.20  50.00 120.00  118
 20  ω     35.00 193.00   0.50    0.50    --  108.20  50.00  60.00  316
 21  ω     31.00 182.00   0.50    0.50    --  108.20   0.00 -60.00  302
 22  ω     85.00 198.00   0.50    0.50    --  108.20  50.00-180.00  226
 23  ω    124.00 174.00   0.50    0.50    --  108.20  50.00 -60.00  100
 24  ω     28.00  66.00   0.50    0.50    --  108.20  50.00-180.00   76
 25  ω    142.00 169.00   0.50    0.50    --  108.20  50.00-150.00   54
 26  ω     62.00 123.00   0.50    0.50    --  108.20  50.00 120.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1052960000
_diffrn_orient_matrix_UB_12      0.0503120000
_diffrn_orient_matrix_UB_13      0.0767514000
_diffrn_orient_matrix_UB_21      0.0491445000
_diffrn_orient_matrix_UB_22      -0.0387628000
_diffrn_orient_matrix_UB_23      -0.0826262000
_diffrn_orient_matrix_UB_31      -0.0149010000
_diffrn_orient_matrix_UB_32      0.1017580000
_diffrn_orient_matrix_UB_33      -0.0139969000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10386
_reflns_number_total             10551
_reflns_odcompleteness_completeness 98.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.273
_refine_diff_density_min         -2.034
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+3.4972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0693
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
U1 U 0.37778(2) 0.35933(2) 0.87704(2) 0.01130(4) Uani 1 1 d . . . . .
P1 P 0.43030(6) 0.42287(6) 0.72671(5) 0.01445(15) Uani 1 1 d . . . . .
P2 P 0.57464(5) 0.47720(6) 0.91849(5) 0.01309(14) Uani 1 1 d . . . . .
P3 P 0.45636(6) 0.57846(6) 0.92511(5) 0.01337(14) Uani 1 1 d . . . . .
P4 P 0.32748(5) 0.12395(6) 0.74844(5) 0.01254(14) Uani 1 1 d . . . . .
P5 P 0.14853(5) 0.27463(6) 0.76672(5) 0.01291(14) Uani 1 1 d . . . . .
Si1 Si 0.54726(6) 0.13327(7) 0.85795(6) 0.01592(16) Uani 1 1 d . . . . .
Si2 Si 0.13269(6) 0.50447(7) 0.88080(6) 0.01632(16) Uani 1 1 d . . . . .
Si3 Si 0.60571(6) 0.63476(7) 0.82321(6) 0.01657(16) Uani 1 1 d . . . . .
N1 N 0.43929(19) 0.1870(2) 0.81884(18) 0.0148(5) Uani 1 1 d . . . . .
N2 N 0.19203(19) 0.3952(2) 0.83853(19) 0.0150(5) Uani 1 1 d . . . . .
C1 C 0.2546(2) 0.2191(2) 0.7697(2) 0.0136(6) Uani 1 1 d . . . . .
C2 C 0.5199(2) 0.5339(2) 0.8259(2) 0.0145(6) Uani 1 1 d . . . . .
C3 C 0.1826(3) 0.6148(3) 0.8605(3) 0.0214(7) Uani 1 1 d . . . . .
H3A H 0.257150 0.624126 0.884078 0.032 Uiso 1 1 calc GR . . . .
H3B H 0.158232 0.678872 0.896920 0.032 Uiso 1 1 calc GR . . . .
H3C H 0.158649 0.599163 0.789986 0.032 Uiso 1 1 calc GR . . . .
C4 C 0.1504(2) 0.5481(3) 1.0155(2) 0.0197(6) Uani 1 1 d . . . . .
H4A H 0.097426 0.509551 1.023737 0.030 Uiso 1 1 calc GR . . . .
H4B H 0.145660 0.622819 1.044833 0.030 Uiso 1 1 calc GR . . . .
H4C H 0.217413 0.534874 1.048421 0.030 Uiso 1 1 calc GR . . . .
C5 C -0.0080(2) 0.4848(3) 0.8160(3) 0.0232(7) Uani 1 1 d . . . . .
H5A H -0.020224 0.470594 0.746525 0.035 Uiso 1 1 calc GR . . . .
H5B H -0.036891 0.547739 0.847301 0.035 Uiso 1 1 calc GR . . . .
H5C H -0.040243 0.425678 0.820395 0.035 Uiso 1 1 calc GR . . . .
C6 C 0.5486(3) 0.1125(3) 0.9695(3) 0.0293(8) Uani 1 1 d . . . . .
H6A H 0.605946 0.075668 0.986420 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.484851 0.071020 0.955821 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.555819 0.180077 1.024832 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.5573(3) 0.0045(3) 0.7615(3) 0.0242(7) Uani 1 1 d . . . . .
H7A H 0.517537 -0.051443 0.763824 0.036 Uiso 1 1 calc GR . . . .
H7B H 0.628699 -0.007331 0.774208 0.036 Uiso 1 1 calc GR . . . .
H7C H 0.530865 0.005134 0.696072 0.036 Uiso 1 1 calc GR . . . .
C8 C 0.6636(3) 0.2207(3) 0.8856(3) 0.0275(8) Uani 1 1 d . . . . .
H8A H 0.669563 0.219489 0.823962 0.041 Uiso 1 1 calc GR . . . .
H8B H 0.723700 0.196613 0.918370 0.041 Uiso 1 1 calc GR . . . .
H8C H 0.658815 0.291907 0.928998 0.041 Uiso 1 1 calc GR . . . .
C9 C 0.0622(2) 0.2172(3) 0.8076(2) 0.0171(6) Uani 1 1 d . . . . .
C10 C 0.0476(3) 0.2697(3) 0.8982(3) 0.0213(7) Uani 1 1 d . . . . .
H10 H 0.078576 0.339650 0.938240 0.026 Uiso 1 1 calc R . . . .
C11 C -0.0121(3) 0.2208(3) 0.9312(3) 0.0272(7) Uani 1 1 d . . . . .
H11 H -0.022227 0.257723 0.993153 0.033 Uiso 1 1 calc R . . . .
C12 C -0.0562(3) 0.1191(3) 0.8740(3) 0.0251(7) Uani 1 1 d . . . . .
H12 H -0.096865 0.085777 0.896412 0.030 Uiso 1 1 calc R . . . .
C13 C -0.0411(3) 0.0650(3) 0.7833(3) 0.0248(7) Uani 1 1 d . . . . .
H13 H -0.071272 -0.005305 0.743867 0.030 Uiso 1 1 calc R . . . .
C14 C 0.0179(2) 0.1139(3) 0.7506(2) 0.0210(7) Uani 1 1 d . . . . .
H14 H 0.028310 0.076771 0.688804 0.025 Uiso 1 1 calc R . . . .
C15 C 0.0715(2) 0.2497(2) 0.6408(2) 0.0160(6) Uani 1 1 d . . . . .
C16 C -0.0312(2) 0.2611(3) 0.6145(3) 0.0210(7) Uani 1 1 d . . . . .
H16 H -0.063635 0.285221 0.663810 0.025 Uiso 1 1 calc R . . . .
C17 C -0.0869(3) 0.2375(3) 0.5169(3) 0.0251(7) Uani 1 1 d . . . . .
H17 H -0.156487 0.247502 0.500067 0.030 Uiso 1 1 calc R . . . .
C18 C -0.0406(3) 0.1993(3) 0.4436(3) 0.0278(8) Uani 1 1 d . . . . .
H18 H -0.078678 0.182357 0.376700 0.033 Uiso 1 1 calc R . . . .
C19 C 0.0612(3) 0.1862(3) 0.4687(3) 0.0261(7) Uani 1 1 d . . . . .
H19 H 0.092738 0.159627 0.418852 0.031 Uiso 1 1 calc R . . . .
C20 C 0.1178(3) 0.2116(3) 0.5668(2) 0.0203(6) Uani 1 1 d . . . . .
H20 H 0.187765 0.203107 0.583639 0.024 Uiso 1 1 calc R . . . .
C21 C 0.2894(2) 0.0148(2) 0.7729(2) 0.0164(6) Uani 1 1 d . . . . .
C22 C 0.3112(2) -0.0848(3) 0.7270(2) 0.0205(6) Uani 1 1 d . . . . .
H22 H 0.347101 -0.098553 0.680832 0.025 Uiso 1 1 calc R . . . .
C23 C 0.2808(3) -0.1656(3) 0.7480(3) 0.0251(7) Uani 1 1 d . . . . .
H23 H 0.296169 -0.233898 0.716399 0.030 Uiso 1 1 calc R . . . .
C24 C 0.2279(3) -0.1453(3) 0.8152(3) 0.0269(7) Uani 1 1 d . . . . .
H24 H 0.207267 -0.199790 0.829978 0.032 Uiso 1 1 calc R . . . .
C25 C 0.2051(3) -0.0461(3) 0.8608(3) 0.0263(7) Uani 1 1 d . . . . .
H25 H 0.168447 -0.032836 0.906355 0.032 Uiso 1 1 calc R . . . .
C26 C 0.2358(2) 0.0346(3) 0.8402(2) 0.0201(6) Uani 1 1 d . . . . .
H26 H 0.220235 0.102749 0.871861 0.024 Uiso 1 1 calc R . . . .
C27 C 0.3197(2) 0.0616(2) 0.6190(2) 0.0156(6) Uani 1 1 d . . . . .
C28 C 0.3938(3) 0.0886(2) 0.5855(2) 0.0187(6) Uani 1 1 d . . . . .
H28 H 0.454213 0.133345 0.631273 0.022 Uiso 1 1 calc R . . . .
C29 C 0.3791(3) 0.0498(3) 0.4844(3) 0.0246(7) Uani 1 1 d . . . . .
H29 H 0.430280 0.066950 0.461559 0.030 Uiso 1 1 calc R . . . .
C30 C 0.2905(3) -0.0134(3) 0.4173(2) 0.0242(7) Uani 1 1 d . . . . .
H30 H 0.280474 -0.038647 0.348573 0.029 Uiso 1 1 calc R . . . .
C31 C 0.2160(3) -0.0402(3) 0.4502(2) 0.0231(7) Uani 1 1 d . . . . .
H31 H 0.155380 -0.084253 0.404060 0.028 Uiso 1 1 calc R . . . .
C32 C 0.2303(2) -0.0027(3) 0.5503(2) 0.0189(6) Uani 1 1 d . . . . .
H32 H 0.179013 -0.020686 0.572642 0.023 Uiso 1 1 calc R . . . .
C33 C 0.5331(3) 0.7281(3) 0.7810(3) 0.0253(7) Uani 1 1 d . . . . .
H33A H 0.492435 0.691601 0.711299 0.038 Uiso 1 1 calc GR . . . .
H33B H 0.580761 0.784640 0.788935 0.038 Uiso 1 1 calc GR . . . .
H33C H 0.488100 0.756902 0.820447 0.038 Uiso 1 1 calc GR . . . .
C34 C 0.6881(3) 0.7129(3) 0.9531(3) 0.0263(7) Uani 1 1 d . . . . .
H34A H 0.736197 0.764734 0.954253 0.039 Uiso 1 1 calc GR . . . .
H34B H 0.725691 0.666606 0.979722 0.039 Uiso 1 1 calc GR . . . .
H34C H 0.645521 0.748346 0.993377 0.039 Uiso 1 1 calc GR . . . .
C35 C 0.6885(3) 0.5744(3) 0.7461(3) 0.0318(9) Uani 1 1 d . . . . .
H35A H 0.727079 0.526791 0.770128 0.048 Uiso 1 1 calc GR . . . .
H35B H 0.735723 0.629016 0.750325 0.048 Uiso 1 1 calc GR . . . .
H35C H 0.646120 0.535533 0.677299 0.048 Uiso 1 1 calc GR . . . .
C36 C 0.3374(2) 0.4701(3) 0.6468(2) 0.0186(6) Uani 1 1 d . . . . .
C37 C 0.2358(3) 0.4567(3) 0.6419(3) 0.0233(7) Uani 1 1 d . . . . .
H37 H 0.218096 0.425964 0.680609 0.028 Uiso 1 1 calc R . . . .
C38 C 0.1605(3) 0.4877(3) 0.5814(3) 0.0305(8) Uani 1 1 d . . . . .
H38 H 0.091619 0.477227 0.578107 0.037 Uiso 1 1 calc R . . . .
C39 C 0.1856(3) 0.5338(3) 0.5259(3) 0.0306(8) Uani 1 1 d . . . . .
H39 H 0.134064 0.555390 0.484800 0.037 Uiso 1 1 calc R . . . .
C40 C 0.2865(3) 0.5486(3) 0.5302(3) 0.0277(8) Uani 1 1 d . . . . .
H40 H 0.303931 0.581063 0.492653 0.033 Uiso 1 1 calc R . . . .
C41 C 0.3618(3) 0.5158(3) 0.5896(2) 0.0227(7) Uani 1 1 d . . . . .
H41 H 0.430392 0.524596 0.591296 0.027 Uiso 1 1 calc R . . . .
C42 C 0.5037(2) 0.3497(2) 0.6460(2) 0.0178(6) Uani 1 1 d . . . . .
C43 C 0.5989(3) 0.3270(3) 0.6890(2) 0.0213(7) Uani 1 1 d . . . . .
H43 H 0.625206 0.352014 0.758790 0.026 Uiso 1 1 calc R . . . .
C44 C 0.6558(3) 0.2686(3) 0.6319(3) 0.0275(7) Uani 1 1 d . . . . .
H44 H 0.720169 0.253652 0.662661 0.033 Uiso 1 1 calc R . . . .
C45 C 0.6188(3) 0.2318(3) 0.5298(3) 0.0265(7) Uani 1 1 d . . . . .
H45 H 0.657657 0.191786 0.490528 0.032 Uiso 1 1 calc R . . . .
C46 C 0.5253(3) 0.2538(3) 0.4859(3) 0.0270(8) Uani 1 1 d . . . . .
H46 H 0.500070 0.229393 0.416185 0.032 Uiso 1 1 calc R . . . .
C47 C 0.4673(3) 0.3116(3) 0.5432(2) 0.0233(7) Uani 1 1 d . . . . .
H47 H 0.402404 0.325207 0.511934 0.028 Uiso 1 1 calc R . . . .
C48 C 0.1841(3) 0.2561(4) 0.3376(4) 0.0403(10) Uani 1 1 d . . . . .
H48 H 0.210190 0.292677 0.407350 0.048 Uiso 1 1 calc R . . . .
C49 C 0.2388(3) 0.1858(3) 0.2873(3) 0.0368(9) Uani 1 1 d . . . . .
H49 H 0.302570 0.173977 0.322585 0.044 Uiso 1 1 calc R . . . .
C50 C 0.2013(3) 0.1326(3) 0.1856(3) 0.0339(9) Uani 1 1 d . . . . .
H50 H 0.239668 0.084892 0.151404 0.041 Uiso 1 1 calc R . . . .
C51 C 0.1079(3) 0.1489(4) 0.1336(4) 0.0409(10) Uani 1 1 d . . . . .
H51 H 0.081808 0.112523 0.063922 0.049 Uiso 1 1 calc R . . . .
C52 C 0.0531(4) 0.2190(4) 0.1849(4) 0.0482(12) Uani 1 1 d . . . . .
H52 H -0.011227 0.230098 0.149926 0.058 Uiso 1 1 calc R . . . .
C53 C 0.0910(4) 0.2730(4) 0.2861(4) 0.0467(12) Uani 1 1 d . . . . .
H53 H 0.053312 0.321524 0.320368 0.056 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 P1 3.0748(7) . ?
U1 P2 2.9565(7) . ?
U1 P2 2.9753(7) 2_667 ?
U1 P3 2.9974(8) . ?
U1 P3 3.0459(7) 2_667 ?
U1 N1 2.485(3) . ?
U1 N2 2.569(3) . ?
U1 C1 2.309(3) . ?
P1 C2 1.829(3) . ?
P1 C36 1.838(3) . ?
P1 C42 1.845(3) . ?
P2 P3 2.1762(11) . ?
P2 C2 1.889(3) . ?
P3 C2 1.892(3) . ?
P4 N1 1.622(3) . ?
P4 C1 1.668(3) . ?
P4 C21 1.837(3) . ?
P4 C27 1.822(3) . ?
P5 N2 1.615(3) . ?
P5 C1 1.666(3) . ?
P5 C9 1.829(3) . ?
P5 C15 1.828(3) . ?
Si1 N1 1.740(3) . ?
Si1 C6 1.866(4) . ?
Si1 C7 1.882(4) . ?
Si1 C8 1.865(4) . ?
Si2 N2 1.733(3) . ?
Si2 C3 1.874(3) . ?
Si2 C4 1.875(3) . ?
Si2 C5 1.880(3) . ?
Si3 C2 1.874(3) . ?
Si3 C33 1.866(4) . ?
Si3 C34 1.870(4) . ?
Si3 C35 1.866(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.384(5) . ?
C9 C14 1.394(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(4) . ?
C15 C20 1.403(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(5) . ?
C21 C26 1.397(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(4) . ?
C27 C32 1.400(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(5) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.397(5) . ?
C36 C41 1.396(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(5) . ?
C42 C47 1.398(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.398(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.382(6) . ?
C48 C53 1.383(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(8) . ?
C53 H53 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
P2 U1 P1 116.80(2) 2_667 . ?
P2 U1 P1 56.70(2) . . ?
P2 U1 P2 74.57(2) . 2_667 ?
P2 U1 P3 42.35(2) 2_667 2_667 ?
P2 U1 P3 42.87(2) . . ?
P2 U1 P3 59.73(2) 2_667 . ?
P2 U1 P3 59.38(2) . 2_667 ?
P3 U1 P1 116.07(2) 2_667 . ?
P3 U1 P1 57.27(2) . . ?
P3 U1 P3 77.31(2) . 2_667 ?
N1 U1 P1 94.42(6) . . ?
N1 U1 P2 93.98(6) . . ?
N1 U1 P2 129.07(6) . 2_667 ?
N1 U1 P3 135.74(6) . . ?
N1 U1 P3 88.75(6) . 2_667 ?
N1 U1 N2 126.83(8) . . ?
N2 U1 P1 96.99(6) . . ?
N2 U1 P2 134.74(6) . . ?
N2 U1 P2 90.13(6) . 2_667 ?
N2 U1 P3 92.52(6) . . ?
N2 U1 P3 129.95(6) . 2_667 ?
C1 U1 P1 99.30(8) . . ?
C1 U1 P2 147.55(8) . . ?
C1 U1 P2 137.68(7) . 2_667 ?
C1 U1 P3 145.16(8) . . ?
C1 U1 P3 137.19(8) . 2_667 ?
C1 U1 N1 64.07(10) . . ?
C1 U1 N2 62.87(10) . . ?
C2 P1 U1 91.11(9) . . ?
C2 P1 C36 108.80(14) . . ?
C2 P1 C42 105.26(14) . . ?
C36 P1 U1 122.23(11) . . ?
C36 P1 C42 102.27(15) . . ?
C42 P1 U1 124.40(11) . . ?
U1 P2 U1 105.43(2) . 2_667 ?
P3 P2 U1 70.56(3) . 2_667 ?
P3 P2 U1 69.57(3) . . ?
C2 P2 U1 93.63(10) . . ?
C2 P2 U1 110.31(10) . 2_667 ?
C2 P2 P3 54.93(9) . . ?
U1 P3 U1 102.70(2) . 2_667 ?
P2 P3 U1 67.56(3) . . ?
P2 P3 U1 67.09(3) . 2_667 ?
C2 P3 U1 107.50(10) . 2_667 ?
C2 P3 U1 92.28(10) . . ?
C2 P3 P2 54.80(9) . . ?
N1 P4 C1 101.43(14) . . ?
N1 P4 C21 114.50(14) . . ?
N1 P4 C27 112.30(14) . . ?
C1 P4 C21 114.05(15) . . ?
C1 P4 C27 112.03(14) . . ?
C27 P4 C21 102.94(14) . . ?
N2 P5 C1 102.21(14) . . ?
N2 P5 C9 113.48(14) . . ?
N2 P5 C15 115.34(14) . . ?
C1 P5 C9 112.02(15) . . ?
C1 P5 C15 111.91(15) . . ?
C15 P5 C9 102.27(14) . . ?
N1 Si1 C6 110.54(15) . . ?
N1 Si1 C7 113.30(14) . . ?
N1 Si1 C8 109.82(15) . . ?
C6 Si1 C7 107.61(18) . . ?
C8 Si1 C6 110.09(18) . . ?
C8 Si1 C7 105.32(17) . . ?
N2 Si2 C3 111.69(14) . . ?
N2 Si2 C4 110.63(14) . . ?
N2 Si2 C5 114.27(15) . . ?
C3 Si2 C4 109.05(16) . . ?
C3 Si2 C5 103.93(16) . . ?
C4 Si2 C5 106.90(15) . . ?
C33 Si3 C2 111.98(15) . . ?
C33 Si3 C34 106.37(17) . . ?
C34 Si3 C2 107.12(15) . . ?
C35 Si3 C2 111.72(16) . . ?
C35 Si3 C33 110.54(18) . . ?
C35 Si3 C34 108.86(19) . . ?
P4 N1 U1 94.53(11) . . ?
P4 N1 Si1 126.41(16) . . ?
Si1 N1 U1 136.50(13) . . ?
P5 N2 U1 93.18(11) . . ?
P5 N2 Si2 132.49(16) . . ?
Si2 N2 U1 134.11(13) . . ?
P4 C1 U1 99.93(13) . . ?
P5 C1 U1 101.72(14) . . ?
P5 C1 P4 158.14(19) . . ?
P1 C2 P2 100.84(15) . . ?
P1 C2 P3 102.94(15) . . ?
P1 C2 Si3 131.51(16) . . ?
P2 C2 P3 70.27(10) . . ?
Si3 C2 P2 117.01(16) . . ?
Si3 C2 P3 117.20(16) . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P5 121.8(3) . . ?
C10 C9 C14 119.0(3) . . ?
C14 C9 P5 118.9(2) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 P5 123.3(3) . . ?
C16 C15 C20 119.0(3) . . ?
C20 C15 P5 117.6(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.1(3) . . ?
C19 C20 H20 119.9 . . ?
C22 C21 P4 122.6(3) . . ?
C22 C21 C26 119.6(3) . . ?
C26 C21 P4 117.8(2) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.7(3) . . ?
C25 C26 H26 120.1 . . ?
C28 C27 P4 121.2(2) . . ?
C28 C27 C32 119.3(3) . . ?
C32 C27 P4 118.7(2) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 P1 117.2(3) . . ?
C41 C36 P1 124.2(3) . . ?
C41 C36 C37 118.6(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 119.9(3) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.5(3) . . ?
C40 C41 H41 119.7 . . ?
C43 C42 P1 118.7(2) . . ?
C43 C42 C47 117.9(3) . . ?
C47 C42 P1 123.4(3) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.3(3) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.5(3) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C42 C47 C46 120.7(3) . . ?
C42 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 H48 120.1 . . ?
C49 C48 C53 119.7(5) . . ?
C53 C48 H48 120.1 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(4) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.1(4) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 119.1(5) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C48 C53 H53 120.1 . . ?
C52 C53 C48 119.9(5) . . ?
C52 C53 H53 120.1 . . ?

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
U1 P1 C2 P2 36.36(11) . . . . ?
U1 P1 C2 P3 -35.66(12) . . . . ?
U1 P1 C2 Si3 178.3(2) . . . . ?
U1 P1 C36 C37 -12.6(3) . . . . ?
U1 P1 C36 C41 168.9(2) . . . . ?
U1 P1 C42 C43 -53.8(3) . . . . ?
U1 P1 C42 C47 123.3(3) . . . . ?
U1 P2 C2 P1 -146.08(9) 2_667 . . . ?
U1 P2 C2 P1 -38.15(12) . . . . ?
U1 P2 C2 P3 61.84(7) . . . . ?
U1 P2 C2 P3 -46.09(10) 2_667 . . . ?
U1 P2 C2 Si3 173.08(15) . . . . ?
U1 P2 C2 Si3 65.16(17) 2_667 . . . ?
U1 P3 C2 P1 140.83(10) 2_667 . . . ?
U1 P3 C2 P1 36.75(12) . . . . ?
U1 P3 C2 P2 43.78(9) 2_667 . . . ?
U1 P3 C2 P2 -60.29(7) . . . . ?
U1 P3 C2 Si3 -171.28(15) . . . . ?
U1 P3 C2 Si3 -67.20(17) 2_667 . . . ?
P1 C36 C37 C38 -178.3(3) . . . . ?
P1 C36 C41 C40 179.3(3) . . . . ?
P1 C42 C43 C44 177.3(3) . . . . ?
P1 C42 C47 C46 -177.9(3) . . . . ?
P2 P3 C2 P1 97.04(15) . . . . ?
P2 P3 C2 Si3 -110.98(19) . . . . ?
P3 P2 C2 P1 -99.99(14) . . . . ?
P3 P2 C2 Si3 111.24(19) . . . . ?
P4 C21 C22 C23 180.0(3) . . . . ?
P4 C21 C26 C25 179.8(3) . . . . ?
P4 C27 C28 C29 -171.5(3) . . . . ?
P4 C27 C32 C31 171.3(3) . . . . ?
P5 C9 C10 C11 -174.6(3) . . . . ?
P5 C9 C14 C13 174.6(3) . . . . ?
P5 C15 C16 C17 -177.7(3) . . . . ?
P5 C15 C20 C19 176.7(3) . . . . ?
N1 P4 C1 U1 1.95(15) . . . . ?
N1 P4 C1 P5 -170.2(5) . . . . ?
N1 P4 C21 C22 -89.2(3) . . . . ?
N1 P4 C21 C26 91.3(3) . . . . ?
N1 P4 C27 C28 -14.8(3) . . . . ?
N1 P4 C27 C32 174.9(2) . . . . ?
N2 P5 C1 U1 1.21(16) . . . . ?
N2 P5 C1 P4 173.3(5) . . . . ?
N2 P5 C9 C10 -7.9(3) . . . . ?
N2 P5 C9 C14 178.7(2) . . . . ?
N2 P5 C15 C16 -82.3(3) . . . . ?
N2 P5 C15 C20 101.5(3) . . . . ?
C1 P4 N1 U1 -1.79(14) . . . . ?
C1 P4 N1 Si1 162.49(19) . . . . ?
C1 P4 C21 C22 154.6(3) . . . . ?
C1 P4 C21 C26 -24.9(3) . . . . ?
C1 P4 C27 C28 98.6(3) . . . . ?
C1 P4 C27 C32 -71.7(3) . . . . ?
C1 P5 N2 U1 -1.06(14) . . . . ?
C1 P5 N2 Si2 -176.2(2) . . . . ?
C1 P5 C9 C10 107.2(3) . . . . ?
C1 P5 C9 C14 -66.2(3) . . . . ?
C1 P5 C15 C16 161.5(3) . . . . ?
C1 P5 C15 C20 -14.8(3) . . . . ?
C2 P1 C36 C37 -116.5(3) . . . . ?
C2 P1 C36 C41 65.1(3) . . . . ?
C2 P1 C42 C43 48.4(3) . . . . ?
C2 P1 C42 C47 -134.5(3) . . . . ?
C3 Si2 N2 U1 57.6(2) . . . . ?
C3 Si2 N2 P5 -129.1(2) . . . . ?
C4 Si2 N2 U1 -64.1(2) . . . . ?
C4 Si2 N2 P5 109.2(2) . . . . ?
C5 Si2 N2 U1 175.24(17) . . . . ?
C5 Si2 N2 P5 -11.5(3) . . . . ?
C6 Si1 N1 U1 72.7(2) . . . . ?
C6 Si1 N1 P4 -84.2(2) . . . . ?
C7 Si1 N1 U1 -166.42(19) . . . . ?
C7 Si1 N1 P4 36.7(2) . . . . ?
C8 Si1 N1 U1 -49.0(2) . . . . ?
C8 Si1 N1 P4 154.1(2) . . . . ?
C9 P5 N2 U1 119.74(12) . . . . ?
C9 P5 N2 Si2 -55.4(3) . . . . ?
C9 P5 C1 U1 -120.61(14) . . . . ?
C9 P5 C1 P4 51.5(6) . . . . ?
C9 P5 C15 C16 41.4(3) . . . . ?
C9 P5 C15 C20 -134.9(3) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C9 C14 C13 1.0(5) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C9 -0.3(5) . . . . ?
C14 C9 C10 C11 -1.2(5) . . . . ?
C15 P5 N2 U1 -122.73(13) . . . . ?
C15 P5 N2 Si2 62.1(3) . . . . ?
C15 P5 C1 U1 125.20(13) . . . . ?
C15 P5 C1 P4 -62.7(6) . . . . ?
C15 P5 C9 C10 -132.8(3) . . . . ?
C15 P5 C9 C14 53.8(3) . . . . ?
C15 C16 C17 C18 1.8(5) . . . . ?
C16 C15 C20 C19 0.3(5) . . . . ?
C16 C17 C18 C19 -0.8(6) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C18 C19 C20 C15 0.7(5) . . . . ?
C20 C15 C16 C17 -1.5(5) . . . . ?
C21 P4 N1 U1 -125.10(13) . . . . ?
C21 P4 N1 Si1 39.2(2) . . . . ?
C21 P4 C1 U1 125.56(13) . . . . ?
C21 P4 C1 P5 -46.6(6) . . . . ?
C21 P4 C27 C28 -138.5(3) . . . . ?
C21 P4 C27 C32 51.2(3) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C21 C26 C25 0.3(5) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 C21 0.2(5) . . . . ?
C26 C21 C22 C23 -0.6(5) . . . . ?
C27 P4 N1 U1 117.98(12) . . . . ?
C27 P4 N1 Si1 -77.7(2) . . . . ?
C27 P4 C1 U1 -118.01(14) . . . . ?
C27 P4 C1 P5 69.9(6) . . . . ?
C27 P4 C21 C22 33.0(3) . . . . ?
C27 P4 C21 C26 -146.5(2) . . . . ?
C27 C28 C29 C30 1.4(5) . . . . ?
C28 C27 C32 C31 0.8(5) . . . . ?
C28 C29 C30 C31 -1.1(6) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C30 C31 C32 C27 -0.5(5) . . . . ?
C32 C27 C28 C29 -1.3(5) . . . . ?
C33 Si3 C2 P1 71.4(3) . . . . ?
C33 Si3 C2 P2 -151.49(17) . . . . ?
C33 Si3 C2 P3 -70.9(2) . . . . ?
C34 Si3 C2 P1 -172.4(2) . . . . ?
C34 Si3 C2 P2 -35.2(2) . . . . ?
C34 Si3 C2 P3 45.3(2) . . . . ?
C35 Si3 C2 P1 -53.3(3) . . . . ?
C35 Si3 C2 P2 83.9(2) . . . . ?
C35 Si3 C2 P3 164.45(19) . . . . ?
C36 P1 C2 P2 161.12(14) . . . . ?
C36 P1 C2 P3 89.10(16) . . . . ?
C36 P1 C2 Si3 -57.0(3) . . . . ?
C36 P1 C42 C43 162.0(3) . . . . ?
C36 P1 C42 C47 -20.9(3) . . . . ?
C36 C37 C38 C39 -0.9(6) . . . . ?
C37 C36 C41 C40 0.9(5) . . . . ?
C37 C38 C39 C40 0.4(6) . . . . ?
C38 C39 C40 C41 0.7(6) . . . . ?
C39 C40 C41 C36 -1.4(5) . . . . ?
C41 C36 C37 C38 0.2(5) . . . . ?
C42 P1 C2 P2 -89.87(16) . . . . ?
C42 P1 C2 P3 -161.89(14) . . . . ?
C42 P1 C2 Si3 52.0(3) . . . . ?
C42 P1 C36 C37 132.5(3) . . . . ?
C42 P1 C36 C41 -45.9(3) . . . . ?
C42 C43 C44 C45 0.4(6) . . . . ?
C43 C42 C47 C46 -0.8(5) . . . . ?
C43 C44 C45 C46 0.0(6) . . . . ?
C44 C45 C46 C47 -0.7(6) . . . . ?
C45 C46 C47 C42 1.1(6) . . . . ?
C47 C42 C43 C44 0.1(5) . . . . ?
C48 C49 C50 C51 -0.6(6) . . . . ?
C49 C48 C53 C52 0.4(7) . . . . ?
C49 C50 C51 C52 0.1(6) . . . . ?
C50 C51 C52 C53 0.6(7) . . . . ?
C51 C52 C53 C48 -0.9(7) . . . . ?
C53 C48 C49 C50 0.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.362
_oxdiff_exptl_absorpt_empirical_full_min 0.719
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
